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 3pxx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGRVQDKVVL VTGGARGQGR SHAVKLAEEG ADIILFDICH DIETNEYPLA DATA SEQUENCE TSRDLEEAGL EVEKTGRKAY TAEVDVRDRA AVSRELANAV AEFGKLDVVV DATA SEQUENCE ANAGICPLGA HLPVQAFADA FDVDFVGVIN TVHAALPYLT SGASIITTGS DATA SEQUENCE VAGLIAAXXX XXXXXXQGPG GAGYSYAKQL VDSYTLQLAA QLAPQSIRAN DATA SEQUENCE VIHPTNVNTD MLNSAPMYRQ FRPDLEAPSR ADALLAFPAM QAMPTPYVEA DATA SEQUENCE SDISNAVCFL ASDESRYVTG LQFKVDAGAM LKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 G N 0.824 109.610 108.800 -0.022 0.000 2.621 2 G HA2 0.574 4.534 3.960 0.001 0.000 0.271 2 G HA3 0.574 4.534 3.960 0.001 0.000 0.271 2 G C 0.611 175.497 174.900 -0.023 0.000 1.236 2 G CA -0.174 44.914 45.100 -0.020 0.000 0.958 2 G HN 1.134 nan 8.290 nan 0.000 0.512 3 R N -1.279 119.209 120.500 -0.019 0.000 2.237 3 R HA -0.010 4.331 4.340 0.001 0.000 0.219 3 R C 1.134 177.409 176.300 -0.042 0.000 1.080 3 R CA 1.039 57.126 56.100 -0.022 0.000 0.995 3 R CB -0.072 30.225 30.300 -0.005 0.000 0.875 3 R HN 0.353 nan 8.270 nan 0.000 0.462 4 V N -1.687 118.200 119.914 -0.045 0.000 2.778 4 V HA 0.203 4.324 4.120 0.001 0.000 0.356 4 V C -0.401 175.658 176.094 -0.057 0.000 1.283 4 V CA -0.971 61.295 62.300 -0.058 0.000 1.247 4 V CB 0.444 32.229 31.823 -0.062 0.000 1.408 4 V HN -0.084 nan 8.190 nan 0.000 0.620 5 Q N 2.067 121.836 119.800 -0.052 0.000 2.262 5 Q HA 0.100 4.441 4.340 0.001 0.000 0.298 5 Q C 0.777 176.741 176.000 -0.060 0.000 1.083 5 Q CA 1.541 57.313 55.803 -0.052 0.000 0.962 5 Q CB -0.106 28.607 28.738 -0.043 0.000 1.104 5 Q HN 0.698 nan 8.270 nan 0.000 0.376 6 D N 1.761 122.119 120.400 -0.070 0.000 3.070 6 D HA -0.209 4.432 4.640 0.001 0.000 0.220 6 D C -0.753 175.496 176.300 -0.085 0.000 1.176 6 D CA 1.117 55.067 54.000 -0.082 0.000 0.924 6 D CB -0.559 40.200 40.800 -0.068 0.000 1.124 6 D HN 0.621 nan 8.370 nan 0.000 0.411 7 K N 0.051 120.403 120.400 -0.080 0.000 2.219 7 K HA 0.409 4.730 4.320 0.001 0.000 0.258 7 K C 0.321 176.869 176.600 -0.086 0.000 1.008 7 K CA -0.350 55.892 56.287 -0.074 0.000 0.928 7 K CB 1.428 33.887 32.500 -0.069 0.000 0.983 7 K HN -0.166 nan 8.250 nan 0.000 0.484 8 V N 2.822 122.697 119.914 -0.066 0.000 2.370 8 V HA 0.214 4.334 4.120 0.001 0.000 0.283 8 V C -0.423 175.649 176.094 -0.036 0.000 1.023 8 V CA -0.765 61.509 62.300 -0.043 0.000 0.857 8 V CB 1.580 33.408 31.823 0.008 0.000 0.985 8 V HN 0.413 nan 8.190 nan 0.000 0.443 9 V N 6.156 126.052 119.914 -0.030 0.000 2.495 9 V HA 0.466 4.586 4.120 0.001 0.000 0.298 9 V C -0.365 175.688 176.094 -0.068 0.000 1.031 9 V CA -0.746 61.525 62.300 -0.050 0.000 0.871 9 V CB 1.829 33.625 31.823 -0.044 0.000 0.988 9 V HN 0.679 nan 8.190 nan 0.000 0.432 10 L N 6.540 127.690 121.223 -0.120 0.000 2.276 10 L HA 0.673 5.014 4.340 0.001 0.000 0.286 10 L C -0.463 176.311 176.870 -0.159 0.000 1.061 10 L CA 0.291 55.002 54.840 -0.215 0.000 0.807 10 L CB 1.456 43.337 42.059 -0.296 0.000 1.177 10 L HN 0.455 nan 8.230 nan 0.000 0.429 11 V N 4.187 124.009 119.914 -0.154 0.000 2.407 11 V HA 0.468 4.588 4.120 0.001 0.000 0.291 11 V C 0.241 176.296 176.094 -0.065 0.000 1.018 11 V CA -0.366 61.895 62.300 -0.065 0.000 0.842 11 V CB 1.592 33.414 31.823 -0.002 0.000 0.996 11 V HN 0.918 nan 8.190 nan 0.000 0.426 12 T N 0.766 115.302 114.554 -0.030 0.000 2.913 12 T HA 0.575 4.926 4.350 0.001 0.000 0.287 12 T C 1.077 175.794 174.700 0.028 0.000 1.008 12 T CA 0.337 62.459 62.100 0.036 0.000 1.067 12 T CB 1.461 70.359 68.868 0.050 0.000 0.996 12 T HN 1.918 nan 8.240 nan 0.000 0.513 13 G N 0.804 109.628 108.800 0.040 0.000 2.225 13 G HA2 -0.167 3.793 3.960 0.001 0.000 0.267 13 G HA3 -0.167 3.793 3.960 0.001 0.000 0.267 13 G C 0.868 175.764 174.900 -0.007 0.000 1.024 13 G CA 0.174 45.279 45.100 0.008 0.000 0.784 13 G HN 1.467 nan 8.290 nan 0.000 0.507 14 G N -0.591 108.218 108.800 0.015 0.000 2.920 14 G HA2 0.407 4.368 3.960 0.001 0.000 0.208 14 G HA3 0.407 4.368 3.960 0.001 0.000 0.208 14 G C 1.629 176.527 174.900 -0.004 0.000 1.159 14 G CA 1.578 46.678 45.100 -0.001 0.000 0.784 14 G HN 1.386 nan 8.290 nan 0.000 0.535 15 A N 0.579 123.398 122.820 -0.000 0.000 1.969 15 A HA 0.291 4.612 4.320 0.001 0.000 0.218 15 A C 1.565 179.139 177.584 -0.016 0.000 1.169 15 A CA 1.381 53.416 52.037 -0.003 0.000 0.635 15 A CB -0.075 18.924 19.000 -0.002 0.000 0.810 15 A HN 0.594 nan 8.150 nan 0.000 0.445 16 R N -5.066 115.415 120.500 -0.031 0.000 2.829 16 R HA 0.530 4.870 4.340 0.001 0.000 0.267 16 R C 0.633 176.890 176.300 -0.071 0.000 1.051 16 R CA -0.372 55.703 56.100 -0.041 0.000 0.927 16 R CB -0.338 29.947 30.300 -0.025 0.000 1.292 16 R HN 1.226 nan 8.270 nan 0.000 0.445 17 G N 0.706 109.458 108.800 -0.080 0.000 2.566 17 G HA2 -0.386 3.574 3.960 0.001 0.000 0.280 17 G HA3 -0.386 3.574 3.960 0.001 0.000 0.280 17 G C 0.479 175.278 174.900 -0.169 0.000 1.225 17 G CA 0.685 45.721 45.100 -0.108 0.000 0.966 17 G HN 0.732 nan 8.290 nan 0.000 0.560 18 Q N 0.254 119.921 119.800 -0.221 0.000 2.084 18 Q HA 0.033 4.374 4.340 0.001 0.000 0.202 18 Q C 2.982 178.516 176.000 -0.776 0.000 0.978 18 Q CA 1.761 57.304 55.803 -0.434 0.000 0.844 18 Q CB -0.492 28.045 28.738 -0.335 0.000 0.898 18 Q HN 0.867 nan 8.270 nan 0.000 0.426 19 G N 1.259 109.791 108.800 -0.446 0.000 2.440 19 G HA2 -0.312 3.649 3.960 0.001 0.000 0.218 19 G HA3 -0.312 3.649 3.960 0.001 0.000 0.218 19 G C 1.391 176.175 174.900 -0.192 0.000 1.154 19 G CA 0.845 45.762 45.100 -0.305 0.000 0.767 19 G HN 0.228 nan 8.290 nan 0.000 0.552 20 R N 0.175 120.586 120.500 -0.148 0.000 2.092 20 R HA -0.023 4.318 4.340 0.001 0.000 0.231 20 R C 2.627 178.888 176.300 -0.065 0.000 1.119 20 R CA 1.693 57.748 56.100 -0.075 0.000 0.970 20 R CB -0.472 29.793 30.300 -0.058 0.000 0.864 20 R HN 0.331 nan 8.270 nan 0.000 0.440 21 S N -0.238 115.392 115.700 -0.116 0.000 2.383 21 S HA -0.140 4.331 4.470 0.001 0.000 0.227 21 S C 1.672 176.312 174.600 0.067 0.000 1.026 21 S CA 1.073 59.246 58.200 -0.044 0.000 0.981 21 S CB -0.247 62.913 63.200 -0.066 0.000 0.818 21 S HN 0.518 nan 8.310 nan 0.000 0.472 22 H N 1.539 120.593 119.070 -0.027 0.000 2.321 22 H HA 0.137 4.694 4.556 0.001 0.000 0.300 22 H C 2.534 177.845 175.328 -0.028 0.000 1.087 22 H CA 1.225 57.254 56.048 -0.032 0.000 1.319 22 H CB -1.286 28.452 29.762 -0.040 0.000 1.379 22 H HN 0.482 nan 8.280 nan 0.000 0.501 23 A N 0.719 123.598 122.820 0.097 0.000 1.884 23 A HA -0.187 4.133 4.320 0.001 0.000 0.219 23 A C 2.816 180.418 177.584 0.030 0.000 1.197 23 A CA 2.519 54.583 52.037 0.046 0.000 0.637 23 A CB -1.033 17.983 19.000 0.028 0.000 0.827 23 A HN 0.252 nan 8.150 nan 0.000 0.450 24 V N -0.012 119.918 119.914 0.025 0.000 2.379 24 V HA -0.192 3.929 4.120 0.001 0.000 0.245 24 V C 2.516 178.619 176.094 0.015 0.000 1.044 24 V CA 2.336 64.644 62.300 0.015 0.000 1.036 24 V CB -0.661 31.168 31.823 0.009 0.000 0.664 24 V HN 0.671 nan 8.190 nan 0.000 0.453 25 K N 0.801 121.218 120.400 0.028 0.000 2.026 25 K HA -0.131 4.190 4.320 0.001 0.000 0.208 25 K C 1.929 178.532 176.600 0.006 0.000 1.048 25 K CA 1.775 58.075 56.287 0.021 0.000 0.929 25 K CB -0.543 31.979 32.500 0.037 0.000 0.713 25 K HN 0.400 nan 8.250 nan 0.000 0.439 26 L N 0.051 121.277 121.223 0.004 0.000 2.056 26 L HA -0.092 4.249 4.340 0.001 0.000 0.207 26 L C 2.540 179.396 176.870 -0.022 0.000 1.078 26 L CA 1.221 56.051 54.840 -0.016 0.000 0.749 26 L CB -0.681 41.365 42.059 -0.021 0.000 0.901 26 L HN 0.299 nan 8.230 nan 0.000 0.433 27 A N 0.009 122.819 122.820 -0.016 0.000 1.902 27 A HA -0.236 4.084 4.320 0.001 0.000 0.217 27 A C 2.180 179.750 177.584 -0.024 0.000 1.181 27 A CA 1.755 53.777 52.037 -0.025 0.000 0.623 27 A CB -0.475 18.515 19.000 -0.016 0.000 0.818 27 A HN 0.450 nan 8.150 nan 0.000 0.443 28 E N -0.314 119.878 120.200 -0.013 0.000 2.153 28 E HA -0.147 4.204 4.350 0.001 0.000 0.194 28 E C 1.034 177.625 176.600 -0.015 0.000 0.988 28 E CA 1.021 57.414 56.400 -0.011 0.000 0.811 28 E CB -0.019 29.679 29.700 -0.004 0.000 0.746 28 E HN 0.503 nan 8.360 nan 0.000 0.466 29 E N -0.588 119.602 120.200 -0.017 0.000 2.403 29 E HA 0.060 4.411 4.350 0.001 0.000 0.188 29 E C 0.739 177.319 176.600 -0.032 0.000 1.056 29 E CA 0.413 56.800 56.400 -0.021 0.000 0.892 29 E CB 0.879 30.569 29.700 -0.018 0.000 1.049 29 E HN 0.377 nan 8.360 nan 0.000 0.465 30 G N 0.668 109.445 108.800 -0.038 0.000 2.144 30 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 30 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 30 G C 0.319 175.178 174.900 -0.068 0.000 0.988 30 G CA 0.011 45.081 45.100 -0.050 0.000 0.659 30 G HN 0.460 nan 8.290 nan 0.000 0.522 31 A N 0.150 122.928 122.820 -0.069 0.000 2.312 31 A HA 0.692 5.012 4.320 0.001 0.000 0.326 31 A C -0.108 177.407 177.584 -0.114 0.000 1.172 31 A CA -0.431 51.553 52.037 -0.088 0.000 0.821 31 A CB 0.860 19.818 19.000 -0.070 0.000 1.166 31 A HN 0.192 nan 8.150 nan 0.000 0.493 32 D N 1.353 121.643 120.400 -0.184 0.000 2.264 32 D HA 0.450 5.091 4.640 0.001 0.000 0.249 32 D C -0.264 175.965 176.300 -0.118 0.000 1.070 32 D CA 0.247 54.086 54.000 -0.269 0.000 0.912 32 D CB 1.339 41.738 40.800 -0.668 0.000 1.193 32 D HN 0.234 nan 8.370 nan 0.000 0.427 33 I N 1.581 122.164 120.570 0.021 0.000 2.608 33 I HA 0.395 4.565 4.170 0.001 0.000 0.295 33 I C 0.126 176.401 176.117 0.264 0.000 1.049 33 I CA -0.716 60.647 61.300 0.104 0.000 1.063 33 I CB 1.610 39.646 38.000 0.059 0.000 1.248 33 I HN 0.193 nan 8.210 nan 0.000 0.424 34 I N 5.844 126.496 120.570 0.137 0.000 2.354 34 I HA 0.388 4.559 4.170 0.001 0.000 0.292 34 I C -0.839 175.254 176.117 -0.040 0.000 0.989 34 I CA -0.652 60.687 61.300 0.066 0.000 1.188 34 I CB 1.559 39.449 38.000 -0.184 0.000 1.342 34 I HN 0.244 nan 8.210 nan 0.000 0.457 35 L N 6.988 128.268 121.223 0.096 0.000 2.319 35 L HA 0.499 4.840 4.340 0.001 0.000 0.281 35 L C -0.849 176.213 176.870 0.320 0.000 1.005 35 L CA -0.127 54.775 54.840 0.104 0.000 0.828 35 L CB 0.951 43.068 42.059 0.096 0.000 1.227 35 L HN 0.290 nan 8.230 nan 0.000 0.415 36 F N 1.846 121.809 119.950 0.023 0.000 2.469 36 F HA 0.598 5.125 4.527 0.001 0.000 0.332 36 F C 0.141 175.929 175.800 -0.019 0.000 1.103 36 F CA -1.223 56.780 58.000 0.005 0.000 0.979 36 F CB 1.797 40.797 39.000 -0.001 0.000 1.137 36 F HN 0.454 nan 8.300 nan 0.000 0.463 37 D N 2.607 123.077 120.400 0.118 0.000 2.736 37 D HA 0.202 4.842 4.640 0.001 0.000 0.223 37 D C 0.793 177.059 176.300 -0.057 0.000 1.231 37 D CA -0.380 53.634 54.000 0.024 0.000 0.818 37 D CB 2.721 43.528 40.800 0.012 0.000 1.587 37 D HN 0.559 nan 8.370 nan 0.000 0.463 38 I N 1.281 121.781 120.570 -0.117 0.000 2.226 38 I HA -0.212 3.958 4.170 0.001 0.000 0.245 38 I C 1.043 177.001 176.117 -0.265 0.000 1.100 38 I CA 1.125 62.272 61.300 -0.254 0.000 1.374 38 I CB 0.094 37.866 38.000 -0.381 0.000 1.057 38 I HN 0.664 nan 8.210 nan 0.000 0.413 39 C N 1.120 120.323 119.300 -0.161 0.000 4.358 39 C HA -0.212 4.248 4.460 0.001 0.000 0.287 39 C C 0.208 175.195 174.990 -0.006 0.000 1.414 39 C CA 0.905 59.883 59.018 -0.067 0.000 1.949 39 C CB -3.270 24.456 27.740 -0.023 0.000 1.274 39 C HN 0.901 nan 8.230 nan 0.000 0.793 40 H N -2.750 116.307 119.070 -0.022 0.000 2.981 40 H HA 0.733 5.289 4.556 0.001 0.000 0.327 40 H C -1.105 174.202 175.328 -0.034 0.000 1.342 40 H CA -0.869 55.165 56.048 -0.025 0.000 1.123 40 H CB 0.289 30.035 29.762 -0.026 0.000 1.851 40 H HN -0.011 nan 8.280 nan 0.000 0.531 41 D N 0.130 120.649 120.400 0.198 0.000 2.329 41 D HA 0.347 4.988 4.640 0.001 0.000 0.246 41 D C -0.017 176.353 176.300 0.116 0.000 1.111 41 D CA -0.124 53.919 54.000 0.072 0.000 0.941 41 D CB 1.247 42.064 40.800 0.028 0.000 1.169 41 D HN 0.458 nan 8.370 nan 0.000 0.441 42 I N 1.340 121.909 120.570 -0.002 0.000 2.389 42 I HA 0.069 4.240 4.170 0.001 0.000 0.288 42 I C 1.595 177.691 176.117 -0.034 0.000 0.999 42 I CA -0.413 60.887 61.300 -0.001 0.000 1.129 42 I CB 1.981 39.960 38.000 -0.035 0.000 1.288 42 I HN 0.400 nan 8.210 nan 0.000 0.444 43 E N 2.837 123.032 120.200 -0.009 0.000 2.086 43 E HA -0.280 4.070 4.350 0.001 0.000 0.200 43 E C 1.695 178.280 176.600 -0.025 0.000 1.012 43 E CA 2.385 58.777 56.400 -0.013 0.000 0.812 43 E CB 0.250 29.950 29.700 -0.001 0.000 0.743 43 E HN 0.838 nan 8.360 nan 0.000 0.453 44 T N -1.613 112.925 114.554 -0.027 0.000 3.072 44 T HA -0.108 4.242 4.350 0.001 0.000 0.266 44 T C 0.722 175.384 174.700 -0.064 0.000 1.127 44 T CA 0.588 62.668 62.100 -0.034 0.000 1.107 44 T CB -0.277 68.581 68.868 -0.016 0.000 0.910 44 T HN -0.020 nan 8.240 nan 0.000 0.513 45 N N 1.702 120.335 118.700 -0.111 0.000 2.527 45 N HA 0.166 4.906 4.740 0.001 0.000 0.236 45 N C -0.358 174.994 175.510 -0.263 0.000 0.999 45 N CA -0.431 52.484 53.050 -0.226 0.000 0.935 45 N CB 0.659 38.944 38.487 -0.336 0.000 1.132 45 N HN 0.279 nan 8.380 nan 0.000 0.511 46 E N 3.381 123.504 120.200 -0.129 0.000 2.422 46 E HA 0.054 4.405 4.350 0.001 0.000 0.267 46 E C -1.031 175.610 176.600 0.067 0.000 1.466 46 E CA -0.171 56.220 56.400 -0.014 0.000 1.767 46 E CB -0.296 29.451 29.700 0.079 0.000 1.471 46 E HN 0.628 nan 8.360 nan 0.000 0.446 47 Y N -3.034 117.264 120.300 -0.003 0.000 2.581 47 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 47 Y C -3.107 172.788 175.900 -0.008 0.000 1.108 47 Y CA -3.576 54.515 58.100 -0.016 0.000 1.033 47 Y CB 0.428 38.860 38.460 -0.046 0.000 1.318 47 Y HN -0.155 nan 8.280 nan 0.000 0.459 48 P HA 0.222 nan 4.420 nan 0.000 0.271 48 P C -0.384 176.978 177.300 0.103 0.000 1.216 48 P CA 0.018 63.168 63.100 0.083 0.000 0.771 48 P CB 0.864 32.614 31.700 0.084 0.000 0.864 49 L N 1.512 122.741 121.223 0.011 0.000 2.567 49 L HA 0.542 4.883 4.340 0.001 0.000 0.238 49 L C 1.122 178.006 176.870 0.024 0.000 1.168 49 L CA -1.196 53.652 54.840 0.015 0.000 0.817 49 L CB 0.124 42.150 42.059 -0.056 0.000 1.409 49 L HN 0.368 nan 8.230 nan 0.000 0.502 50 A N 0.005 122.830 122.820 0.008 0.000 2.448 50 A HA 0.394 4.715 4.320 0.001 0.000 0.239 50 A C 0.189 177.775 177.584 0.003 0.000 1.080 50 A CA 0.092 52.132 52.037 0.005 0.000 0.779 50 A CB 0.015 19.012 19.000 -0.005 0.000 1.026 50 A HN 0.746 nan 8.150 nan 0.000 0.499 51 T N -1.630 112.928 114.554 0.007 0.000 2.937 51 T HA 0.464 4.814 4.350 0.001 0.000 0.283 51 T C 1.183 175.886 174.700 0.006 0.000 1.012 51 T CA 0.065 62.172 62.100 0.012 0.000 0.997 51 T CB 1.158 70.034 68.868 0.013 0.000 1.136 51 T HN 0.445 nan 8.240 nan 0.000 0.551 52 S N 0.077 115.782 115.700 0.008 0.000 2.359 52 S HA -0.135 4.335 4.470 0.001 0.000 0.224 52 S C 2.092 176.690 174.600 -0.003 0.000 1.035 52 S CA 1.391 59.592 58.200 0.001 0.000 1.018 52 S CB -0.535 62.665 63.200 0.001 0.000 0.876 52 S HN 0.745 nan 8.310 nan 0.000 0.448 53 R N 1.705 122.204 120.500 -0.000 0.000 2.096 53 R HA -0.061 4.280 4.340 0.001 0.000 0.235 53 R C 1.577 177.876 176.300 -0.002 0.000 1.127 53 R CA 1.531 57.630 56.100 -0.002 0.000 0.968 53 R CB -0.824 29.477 30.300 0.000 0.000 0.861 53 R HN 0.258 nan 8.270 nan 0.000 0.440 54 D N 0.032 120.432 120.400 -0.000 0.000 2.106 54 D HA -0.195 4.446 4.640 0.001 0.000 0.191 54 D C 1.786 178.085 176.300 -0.001 0.000 0.997 54 D CA 1.369 55.369 54.000 -0.001 0.000 0.834 54 D CB -0.348 40.452 40.800 -0.001 0.000 0.956 54 D HN 0.163 nan 8.370 nan 0.000 0.448 55 L N 1.359 122.582 121.223 -0.000 0.000 2.017 55 L HA -0.168 4.172 4.340 0.001 0.000 0.208 55 L C 1.974 178.845 176.870 0.002 0.000 1.073 55 L CA 1.818 56.660 54.840 0.004 0.000 0.745 55 L CB -0.596 41.466 42.059 0.004 0.000 0.894 55 L HN -0.036 nan 8.230 nan 0.000 0.432 56 E N -0.496 119.700 120.200 -0.005 0.000 2.051 56 E HA -0.239 4.112 4.350 0.001 0.000 0.192 56 E C 2.089 178.688 176.600 -0.003 0.000 0.991 56 E CA 1.626 58.021 56.400 -0.009 0.000 0.799 56 E CB -0.152 29.540 29.700 -0.014 0.000 0.748 56 E HN 0.590 nan 8.360 nan 0.000 0.449 57 E N 0.338 120.537 120.200 -0.002 0.000 2.153 57 E HA -0.197 4.154 4.350 0.001 0.000 0.194 57 E C 2.025 178.626 176.600 0.002 0.000 0.988 57 E CA 0.831 57.231 56.400 -0.001 0.000 0.811 57 E CB -0.104 29.595 29.700 -0.002 0.000 0.746 57 E HN 0.262 nan 8.360 nan 0.000 0.466 58 A N 1.066 123.888 122.820 0.003 0.000 1.877 58 A HA -0.113 4.208 4.320 0.001 0.000 0.216 58 A C 2.450 180.042 177.584 0.015 0.000 1.186 58 A CA 1.698 53.738 52.037 0.006 0.000 0.620 58 A CB -1.202 17.801 19.000 0.005 0.000 0.822 58 A HN 0.374 nan 8.150 nan 0.000 0.443 59 G N -0.285 108.527 108.800 0.019 0.000 2.442 59 G HA2 -0.187 3.774 3.960 0.001 0.000 0.219 59 G HA3 -0.187 3.774 3.960 0.001 0.000 0.219 59 G C 1.564 176.478 174.900 0.023 0.000 1.141 59 G CA 1.061 46.179 45.100 0.030 0.000 0.763 59 G HN 0.429 nan 8.290 nan 0.000 0.554 60 L N -0.078 121.152 121.223 0.013 0.000 2.056 60 L HA -0.037 4.304 4.340 0.001 0.000 0.207 60 L C 2.970 179.845 176.870 0.008 0.000 1.078 60 L CA 0.927 55.773 54.840 0.009 0.000 0.749 60 L CB -0.293 41.768 42.059 0.004 0.000 0.901 60 L HN 0.178 nan 8.230 nan 0.000 0.433 61 E N -0.136 120.069 120.200 0.007 0.000 2.085 61 E HA -0.205 4.146 4.350 0.001 0.000 0.194 61 E C 2.289 178.892 176.600 0.006 0.000 0.994 61 E CA 1.352 57.755 56.400 0.005 0.000 0.801 61 E CB -0.204 29.497 29.700 0.003 0.000 0.743 61 E HN 0.305 nan 8.360 nan 0.000 0.453 62 V N 1.323 121.245 119.914 0.012 0.000 2.295 62 V HA -0.251 3.870 4.120 0.001 0.000 0.246 62 V C 2.171 178.269 176.094 0.006 0.000 1.049 62 V CA 1.903 64.210 62.300 0.012 0.000 1.024 62 V CB -0.446 31.392 31.823 0.026 0.000 0.648 62 V HN 0.247 nan 8.190 nan 0.000 0.447 63 E N -0.234 119.973 120.200 0.012 0.000 2.110 63 E HA -0.270 4.080 4.350 0.001 0.000 0.193 63 E C 2.267 178.868 176.600 0.000 0.000 0.988 63 E CA 1.234 57.638 56.400 0.008 0.000 0.804 63 E CB -0.164 29.546 29.700 0.016 0.000 0.745 63 E HN 0.501 nan 8.360 nan 0.000 0.458 64 K N 0.481 120.882 120.400 0.001 0.000 2.152 64 K HA -0.164 4.157 4.320 0.001 0.000 0.206 64 K C 2.109 178.706 176.600 -0.005 0.000 1.048 64 K CA 1.730 58.016 56.287 -0.001 0.000 0.933 64 K CB -0.116 32.384 32.500 0.000 0.000 0.721 64 K HN 0.191 nan 8.250 nan 0.000 0.447 65 T N -3.240 111.310 114.554 -0.007 0.000 3.113 65 T HA 0.068 4.418 4.350 0.001 0.000 0.263 65 T C 1.310 176.000 174.700 -0.017 0.000 1.143 65 T CA 0.960 63.053 62.100 -0.011 0.000 1.090 65 T CB -0.055 68.805 68.868 -0.013 0.000 0.922 65 T HN 0.441 nan 8.240 nan 0.000 0.521 66 G N 1.005 109.795 108.800 -0.017 0.000 2.175 66 G HA2 -0.196 3.765 3.960 0.001 0.000 0.244 66 G HA3 -0.196 3.765 3.960 0.001 0.000 0.244 66 G C 0.222 175.100 174.900 -0.037 0.000 0.982 66 G CA -0.170 44.916 45.100 -0.023 0.000 0.641 66 G HN 0.625 nan 8.290 nan 0.000 0.527 67 R N 0.357 120.830 120.500 -0.044 0.000 2.607 67 R HA 0.652 4.993 4.340 0.001 0.000 0.261 67 R C 0.492 176.749 176.300 -0.072 0.000 1.051 67 R CA -0.566 55.487 56.100 -0.077 0.000 1.110 67 R CB 0.411 30.660 30.300 -0.085 0.000 1.158 67 R HN 0.325 nan 8.270 nan 0.000 0.543 68 K N 0.357 120.671 120.400 -0.142 0.000 2.118 68 K HA 0.589 4.910 4.320 0.001 0.000 0.267 68 K C -0.536 176.077 176.600 0.023 0.000 0.991 68 K CA -0.444 55.789 56.287 -0.091 0.000 0.916 68 K CB 1.635 33.981 32.500 -0.258 0.000 1.041 68 K HN 0.614 nan 8.250 nan 0.000 0.455 69 A N 2.285 125.239 122.820 0.224 0.000 2.371 69 A HA 0.445 4.766 4.320 0.001 0.000 0.311 69 A C -1.939 175.904 177.584 0.432 0.000 1.068 69 A CA -0.574 51.643 52.037 0.301 0.000 0.744 69 A CB 0.746 19.830 19.000 0.141 0.000 1.239 69 A HN 0.719 nan 8.150 nan 0.000 0.435 70 Y N 1.979 122.432 120.300 0.255 0.000 2.326 70 Y HA 0.559 5.109 4.550 0.001 0.000 0.331 70 Y C 0.290 176.223 175.900 0.055 0.000 0.962 70 Y CA -0.164 57.948 58.100 0.020 0.000 1.167 70 Y CB 1.758 40.000 38.460 -0.364 0.000 1.148 70 Y HN 0.801 nan 8.280 nan 0.000 0.463 71 T N 2.721 117.168 114.554 -0.179 0.000 2.855 71 T HA 0.941 5.292 4.350 0.001 0.000 0.281 71 T C -0.758 173.887 174.700 -0.092 0.000 1.007 71 T CA -0.574 61.514 62.100 -0.019 0.000 1.009 71 T CB 1.603 70.453 68.868 -0.030 0.000 0.983 71 T HN 0.963 nan 8.240 nan 0.000 0.455 72 A N 2.362 125.246 122.820 0.106 0.000 2.520 72 A HA 0.624 4.945 4.320 0.001 0.000 0.298 72 A C -0.563 176.972 177.584 -0.082 0.000 1.051 72 A CA -0.996 51.023 52.037 -0.030 0.000 0.690 72 A CB 1.184 20.163 19.000 -0.035 0.000 1.281 72 A HN 0.872 nan 8.150 nan 0.000 0.402 73 E N 1.011 121.146 120.200 -0.109 0.000 2.217 73 E HA 0.436 4.787 4.350 0.001 0.000 0.279 73 E C -1.019 175.474 176.600 -0.178 0.000 1.068 73 E CA -0.060 56.277 56.400 -0.104 0.000 0.882 73 E CB 1.132 30.799 29.700 -0.055 0.000 1.039 73 E HN 0.325 nan 8.360 nan 0.000 0.418 74 V N 3.056 122.849 119.914 -0.201 0.000 2.752 74 V HA 0.063 4.183 4.120 0.001 0.000 0.302 74 V C -0.722 175.281 176.094 -0.151 0.000 1.133 74 V CA -0.998 61.148 62.300 -0.256 0.000 0.919 74 V CB 2.265 33.744 31.823 -0.574 0.000 1.026 74 V HN 0.604 nan 8.190 nan 0.000 0.429 75 D N 3.125 123.456 120.400 -0.114 0.000 2.347 75 D HA 0.200 4.841 4.640 0.001 0.000 0.235 75 D C 1.151 177.413 176.300 -0.064 0.000 1.149 75 D CA -0.164 53.782 54.000 -0.089 0.000 0.850 75 D CB 1.998 42.768 40.800 -0.050 0.000 1.061 75 D HN 0.484 nan 8.370 nan 0.000 0.487 76 V N 2.915 122.800 119.914 -0.048 0.000 3.186 76 V HA -0.141 3.980 4.120 0.001 0.000 0.270 76 V C 1.791 177.852 176.094 -0.056 0.000 1.149 76 V CA 1.076 63.356 62.300 -0.033 0.000 1.160 76 V CB -0.706 31.099 31.823 -0.029 0.000 0.758 76 V HN 0.404 nan 8.190 nan 0.000 0.516 77 R N 0.652 121.121 120.500 -0.052 0.000 2.235 77 R HA 0.044 4.385 4.340 0.001 0.000 0.213 77 R C 0.680 176.961 176.300 -0.032 0.000 1.059 77 R CA 0.966 57.039 56.100 -0.045 0.000 0.997 77 R CB -0.154 30.132 30.300 -0.024 0.000 0.884 77 R HN 0.532 nan 8.270 nan 0.000 0.462 78 D N 0.663 121.045 120.400 -0.030 0.000 2.485 78 D HA 0.064 4.705 4.640 0.001 0.000 0.221 78 D C 0.661 176.947 176.300 -0.022 0.000 1.112 78 D CA -0.197 53.789 54.000 -0.023 0.000 0.911 78 D CB 0.597 41.383 40.800 -0.024 0.000 1.019 78 D HN -0.078 nan 8.370 nan 0.000 0.516 79 R N 2.769 123.261 120.500 -0.014 0.000 2.096 79 R HA -0.162 4.179 4.340 0.001 0.000 0.235 79 R C 1.746 178.052 176.300 0.010 0.000 1.127 79 R CA 1.503 57.603 56.100 -0.000 0.000 0.968 79 R CB 0.062 30.365 30.300 0.005 0.000 0.861 79 R HN 0.442 nan 8.270 nan 0.000 0.440 80 A N 0.735 123.557 122.820 0.003 0.000 1.908 80 A HA -0.181 4.140 4.320 0.001 0.000 0.218 80 A C 2.337 179.916 177.584 -0.008 0.000 1.181 80 A CA 1.908 53.947 52.037 0.004 0.000 0.627 80 A CB -0.773 18.227 19.000 0.000 0.000 0.818 80 A HN 0.544 nan 8.150 nan 0.000 0.445 81 A N -0.688 122.115 122.820 -0.029 0.000 1.898 81 A HA 0.043 4.364 4.320 0.001 0.000 0.216 81 A C 2.238 179.764 177.584 -0.097 0.000 1.181 81 A CA 1.702 53.698 52.037 -0.068 0.000 0.620 81 A CB -0.941 18.006 19.000 -0.088 0.000 0.819 81 A HN 0.402 nan 8.150 nan 0.000 0.442 82 V N -0.156 119.727 119.914 -0.053 0.000 2.255 82 V HA -0.252 3.869 4.120 0.001 0.000 0.247 82 V C 2.802 178.964 176.094 0.114 0.000 1.051 82 V CA 2.416 64.735 62.300 0.032 0.000 1.018 82 V CB -1.014 30.872 31.823 0.104 0.000 0.641 82 V HN 0.550 nan 8.190 nan 0.000 0.445 83 S N -0.696 115.056 115.700 0.087 0.000 2.359 83 S HA -0.260 4.211 4.470 0.001 0.000 0.224 83 S C 2.136 176.792 174.600 0.092 0.000 1.035 83 S CA 2.030 60.296 58.200 0.111 0.000 1.018 83 S CB -0.428 62.821 63.200 0.081 0.000 0.876 83 S HN 0.555 nan 8.310 nan 0.000 0.448 84 R N 1.072 121.597 120.500 0.042 0.000 2.073 84 R HA -0.109 4.232 4.340 0.001 0.000 0.234 84 R C 1.905 178.217 176.300 0.020 0.000 1.134 84 R CA 1.482 57.596 56.100 0.024 0.000 0.952 84 R CB -0.206 30.093 30.300 -0.002 0.000 0.850 84 R HN 0.261 nan 8.270 nan 0.000 0.433 85 E N 0.701 120.898 120.200 -0.006 0.000 2.150 85 E HA -0.166 4.185 4.350 0.001 0.000 0.193 85 E C 1.927 178.613 176.600 0.143 0.000 0.985 85 E CA 0.643 57.058 56.400 0.024 0.000 0.814 85 E CB -0.221 29.330 29.700 -0.248 0.000 0.752 85 E HN 0.250 nan 8.360 nan 0.000 0.466 86 L N 0.866 122.219 121.223 0.218 0.000 2.093 86 L HA -0.009 4.332 4.340 0.001 0.000 0.208 86 L C 2.152 178.911 176.870 -0.185 0.000 1.085 86 L CA 1.777 56.649 54.840 0.053 0.000 0.755 86 L CB -0.808 41.306 42.059 0.091 0.000 0.904 86 L HN 0.016 nan 8.230 nan 0.000 0.435 87 A N -0.407 122.390 122.820 -0.037 0.000 1.902 87 A HA -0.226 4.095 4.320 0.001 0.000 0.217 87 A C 2.086 179.600 177.584 -0.117 0.000 1.181 87 A CA 1.857 53.886 52.037 -0.012 0.000 0.623 87 A CB -0.747 18.311 19.000 0.096 0.000 0.818 87 A HN 0.577 nan 8.150 nan 0.000 0.443 88 N N 0.454 119.083 118.700 -0.119 0.000 2.084 88 N HA -0.112 4.629 4.740 0.001 0.000 0.190 88 N C 1.909 177.140 175.510 -0.464 0.000 1.030 88 N CA 1.687 54.640 53.050 -0.162 0.000 0.849 88 N CB -0.629 37.854 38.487 -0.006 0.000 1.012 88 N HN 0.472 nan 8.380 nan 0.000 0.423 89 A N 0.653 123.000 122.820 -0.789 0.000 1.873 89 A HA -0.061 4.260 4.320 0.001 0.000 0.215 89 A C 2.518 179.642 177.584 -0.766 0.000 1.186 89 A CA 1.360 52.619 52.037 -1.296 0.000 0.616 89 A CB -0.812 17.510 19.000 -1.131 0.000 0.823 89 A HN 0.103 nan 8.150 nan 0.000 0.442 90 V N 0.028 119.624 119.914 -0.529 0.000 2.343 90 V HA -0.234 3.886 4.120 0.001 0.000 0.247 90 V C 3.054 179.019 176.094 -0.214 0.000 1.051 90 V CA 1.753 63.823 62.300 -0.384 0.000 1.036 90 V CB -1.337 30.121 31.823 -0.608 0.000 0.654 90 V HN 0.620 nan 8.190 nan 0.000 0.451 91 A N -0.362 122.343 122.820 -0.190 0.000 1.903 91 A HA -0.348 3.972 4.320 0.001 0.000 0.219 91 A C 2.291 179.828 177.584 -0.078 0.000 1.191 91 A CA 2.517 54.498 52.037 -0.093 0.000 0.638 91 A CB -0.516 18.440 19.000 -0.074 0.000 0.823 91 A HN 0.640 nan 8.150 nan 0.000 0.451 92 E N -1.740 118.363 120.200 -0.162 0.000 2.051 92 E HA -0.084 4.267 4.350 0.001 0.000 0.189 92 E C 1.499 178.177 176.600 0.130 0.000 0.979 92 E CA 0.921 57.276 56.400 -0.075 0.000 0.803 92 E CB -0.114 29.460 29.700 -0.209 0.000 0.761 92 E HN 0.558 nan 8.360 nan 0.000 0.451 93 F N -0.677 119.212 119.950 -0.101 0.000 2.615 93 F HA 0.255 4.783 4.527 0.001 0.000 0.297 93 F C 1.915 177.672 175.800 -0.072 0.000 1.124 93 F CA 0.992 58.943 58.000 -0.081 0.000 1.451 93 F CB 0.201 39.139 39.000 -0.105 0.000 1.103 93 F HN 0.299 nan 8.300 nan 0.000 0.569 94 G N 0.507 109.366 108.800 0.098 0.000 2.258 94 G HA2 -0.281 3.680 3.960 0.001 0.000 0.233 94 G HA3 -0.281 3.680 3.960 0.001 0.000 0.233 94 G C 0.435 175.351 174.900 0.028 0.000 1.006 94 G CA 0.390 45.518 45.100 0.048 0.000 0.620 94 G HN 0.542 nan 8.290 nan 0.000 0.511 95 K N -1.745 118.666 120.400 0.018 0.000 2.614 95 K HA 0.793 5.114 4.320 0.001 0.000 0.293 95 K C -2.104 174.476 176.600 -0.033 0.000 1.045 95 K CA -1.199 55.091 56.287 0.005 0.000 0.880 95 K CB 1.370 33.877 32.500 0.012 0.000 1.552 95 K HN 0.835 nan 8.250 nan 0.000 0.404 96 L N 1.518 122.726 121.223 -0.024 0.000 2.482 96 L HA 0.428 4.769 4.340 0.001 0.000 0.269 96 L C -0.923 175.938 176.870 -0.015 0.000 0.967 96 L CA 0.046 54.857 54.840 -0.049 0.000 0.851 96 L CB 1.830 43.837 42.059 -0.086 0.000 1.242 96 L HN 0.851 nan 8.230 nan 0.000 0.404 97 D N 2.909 123.290 120.400 -0.032 0.000 2.463 97 D HA 0.210 4.851 4.640 0.001 0.000 0.237 97 D C -0.255 176.019 176.300 -0.042 0.000 1.013 97 D CA 0.834 54.813 54.000 -0.035 0.000 0.910 97 D CB 1.289 42.062 40.800 -0.046 0.000 1.080 97 D HN 0.262 nan 8.370 nan 0.000 0.498 98 V N 1.634 121.517 119.914 -0.051 0.000 2.709 98 V HA 0.368 4.488 4.120 0.001 0.000 0.308 98 V C -0.344 175.714 176.094 -0.060 0.000 1.062 98 V CA -0.808 61.457 62.300 -0.058 0.000 0.901 98 V CB 2.924 34.706 31.823 -0.068 0.000 1.003 98 V HN -0.221 nan 8.190 nan 0.000 0.425 99 V N 4.471 124.353 119.914 -0.053 0.000 2.487 99 V HA 0.526 4.646 4.120 0.001 0.000 0.298 99 V C -0.507 175.556 176.094 -0.052 0.000 1.028 99 V CA -0.576 61.691 62.300 -0.056 0.000 0.860 99 V CB 2.055 33.859 31.823 -0.032 0.000 0.991 99 V HN 0.610 nan 8.190 nan 0.000 0.427 100 V N 4.289 124.172 119.914 -0.052 0.000 2.325 100 V HA 0.554 4.674 4.120 0.001 0.000 0.280 100 V C 0.515 176.599 176.094 -0.017 0.000 1.016 100 V CA -0.512 61.770 62.300 -0.030 0.000 0.818 100 V CB 1.535 33.356 31.823 -0.003 0.000 1.019 100 V HN 0.949 nan 8.190 nan 0.000 0.434 101 A N 3.606 126.411 122.820 -0.023 0.000 2.923 101 A HA 0.339 4.659 4.320 0.001 0.000 0.306 101 A C 0.914 178.486 177.584 -0.021 0.000 1.542 101 A CA -0.119 51.899 52.037 -0.031 0.000 1.225 101 A CB -0.565 18.404 19.000 -0.052 0.000 1.147 101 A HN 0.897 nan 8.150 nan 0.000 0.542 102 N N 2.001 120.702 118.700 0.002 0.000 2.368 102 N HA 0.168 4.909 4.740 0.001 0.000 0.178 102 N C 0.813 176.323 175.510 -0.001 0.000 1.076 102 N CA 0.636 53.697 53.050 0.017 0.000 0.889 102 N CB 0.078 38.597 38.487 0.054 0.000 1.040 102 N HN 0.547 nan 8.380 nan 0.000 0.463 103 A N 0.091 122.907 122.820 -0.007 0.000 2.566 103 A HA 0.489 4.809 4.320 0.001 0.000 0.245 103 A C 0.601 178.182 177.584 -0.006 0.000 1.056 103 A CA 0.674 52.707 52.037 -0.006 0.000 0.757 103 A CB -0.570 18.424 19.000 -0.009 0.000 0.979 103 A HN 0.455 nan 8.150 nan 0.000 0.508 104 G N 0.791 109.606 108.800 0.025 0.000 2.660 104 G HA2 0.639 4.599 3.960 0.001 0.000 0.290 104 G HA3 0.639 4.599 3.960 0.001 0.000 0.290 104 G C -0.771 174.190 174.900 0.102 0.000 1.432 104 G CA -0.188 44.947 45.100 0.058 0.000 0.807 104 G HN 1.455 nan 8.290 nan 0.000 0.485 105 I N -3.040 117.610 120.570 0.133 0.000 3.002 105 I HA 0.791 4.962 4.170 0.001 0.000 0.310 105 I C -0.829 175.440 176.117 0.253 0.000 1.087 105 I CA -1.180 60.203 61.300 0.138 0.000 1.017 105 I CB 2.494 40.496 38.000 0.002 0.000 1.226 105 I HN 0.540 nan 8.210 nan 0.000 0.443 106 C N 4.711 124.135 119.300 0.206 0.000 3.188 106 C HA 0.507 4.967 4.460 0.001 0.000 0.230 106 C C -2.435 172.606 174.990 0.086 0.000 1.239 106 C CA -1.370 57.678 59.018 0.049 0.000 1.494 106 C CB 0.044 27.668 27.740 -0.194 0.000 1.798 106 C HN 0.634 nan 8.230 nan 0.000 0.458 107 P HA 0.164 nan 4.420 nan 0.000 0.230 107 P C -0.153 177.168 177.300 0.034 0.000 1.791 107 P CA 0.379 63.491 63.100 0.021 0.000 1.020 107 P CB -0.140 31.559 31.700 -0.000 0.000 1.977 108 L N 1.243 122.498 121.223 0.053 0.000 2.452 108 L HA 0.646 4.987 4.340 0.001 0.000 0.267 108 L C 1.079 177.980 176.870 0.052 0.000 1.188 108 L CA 0.366 55.234 54.840 0.048 0.000 0.821 108 L CB 0.356 42.444 42.059 0.049 0.000 1.102 108 L HN 0.381 nan 8.230 nan 0.000 0.470 109 G N 0.809 109.636 108.800 0.046 0.000 2.177 109 G HA2 0.256 4.217 3.960 0.001 0.000 0.202 109 G HA3 0.256 4.217 3.960 0.001 0.000 0.202 109 G C 0.023 174.931 174.900 0.014 0.000 1.581 109 G CA -0.215 44.926 45.100 0.069 0.000 0.983 109 G HN 0.778 nan 8.290 nan 0.000 0.689 110 A N 2.185 125.101 122.820 0.160 0.000 2.070 110 A HA 0.017 4.338 4.320 0.001 0.000 0.220 110 A C 1.862 179.517 177.584 0.119 0.000 1.159 110 A CA 2.159 54.267 52.037 0.118 0.000 0.656 110 A CB -0.582 18.490 19.000 0.120 0.000 0.800 110 A HN 1.321 nan 8.150 nan 0.000 0.453 111 H N -1.230 117.861 119.070 0.034 0.000 2.551 111 H HA 0.287 4.844 4.556 0.001 0.000 0.266 111 H C 0.527 175.874 175.328 0.031 0.000 0.964 111 H CA -0.166 55.900 56.048 0.029 0.000 1.180 111 H CB -0.809 28.970 29.762 0.028 0.000 1.408 111 H HN 0.360 nan 8.280 nan 0.000 0.563 112 L N 3.268 124.270 121.223 -0.369 0.000 2.436 112 L HA 0.206 4.547 4.340 0.001 0.000 0.265 112 L C -1.601 175.218 176.870 -0.085 0.000 1.168 112 L CA -1.868 52.805 54.840 -0.278 0.000 0.815 112 L CB 0.552 42.434 42.059 -0.294 0.000 1.109 112 L HN 0.118 nan 8.230 nan 0.000 0.462 113 P HA 0.061 nan 4.420 nan 0.000 0.277 113 P C 0.743 178.054 177.300 0.018 0.000 1.276 113 P CA -0.465 62.632 63.100 -0.006 0.000 0.788 113 P CB 0.855 32.557 31.700 0.003 0.000 1.114 114 V N -0.658 119.269 119.914 0.023 0.000 2.759 114 V HA -0.199 3.922 4.120 0.001 0.000 0.256 114 V C 2.779 178.942 176.094 0.115 0.000 1.080 114 V CA 1.715 64.043 62.300 0.047 0.000 1.101 114 V CB -1.321 30.489 31.823 -0.021 0.000 0.698 114 V HN 0.552 nan 8.190 nan 0.000 0.477 115 Q N 1.252 121.099 119.800 0.079 0.000 2.173 115 Q HA -0.260 4.081 4.340 0.001 0.000 0.208 115 Q C 2.158 178.223 176.000 0.109 0.000 0.989 115 Q CA 2.389 58.246 55.803 0.090 0.000 0.872 115 Q CB -0.652 28.117 28.738 0.052 0.000 0.909 115 Q HN 0.621 nan 8.270 nan 0.000 0.420 116 A N -0.690 122.186 122.820 0.093 0.000 1.933 116 A HA -0.166 4.155 4.320 0.001 0.000 0.218 116 A C 1.996 179.672 177.584 0.153 0.000 1.175 116 A CA 1.383 53.472 52.037 0.088 0.000 0.628 116 A CB -0.995 18.030 19.000 0.042 0.000 0.814 116 A HN 0.584 nan 8.150 nan 0.000 0.444 117 F N 0.975 120.958 119.950 0.056 0.000 2.095 117 F HA -0.111 4.416 4.527 0.001 0.000 0.298 117 F C 2.508 178.390 175.800 0.137 0.000 1.104 117 F CA 1.516 59.570 58.000 0.090 0.000 1.232 117 F CB -0.355 38.670 39.000 0.042 0.000 0.987 117 F HN 0.253 nan 8.300 nan 0.000 0.475 118 A N 0.054 123.057 122.820 0.306 0.000 1.902 118 A HA -0.197 4.124 4.320 0.001 0.000 0.217 118 A C 1.965 179.630 177.584 0.134 0.000 1.181 118 A CA 2.012 54.180 52.037 0.218 0.000 0.623 118 A CB -1.038 18.084 19.000 0.204 0.000 0.818 118 A HN 0.472 nan 8.150 nan 0.000 0.443 119 D N 0.076 120.535 120.400 0.099 0.000 2.097 119 D HA -0.047 4.593 4.640 0.001 0.000 0.195 119 D C 2.277 178.603 176.300 0.044 0.000 0.989 119 D CA 1.570 55.606 54.000 0.061 0.000 0.827 119 D CB -0.525 40.300 40.800 0.042 0.000 0.966 119 D HN 0.408 nan 8.370 nan 0.000 0.456 120 A N 0.289 123.135 122.820 0.042 0.000 1.908 120 A HA -0.186 4.134 4.320 0.001 0.000 0.218 120 A C 2.144 179.729 177.584 0.001 0.000 1.181 120 A CA 1.082 53.147 52.037 0.046 0.000 0.627 120 A CB -0.982 18.065 19.000 0.078 0.000 0.818 120 A HN 0.230 nan 8.150 nan 0.000 0.445 121 F N 0.923 120.764 119.950 -0.181 0.000 2.113 121 F HA -0.131 4.397 4.527 0.001 0.000 0.297 121 F C 1.911 177.688 175.800 -0.038 0.000 1.103 121 F CA 1.934 59.839 58.000 -0.158 0.000 1.248 121 F CB -0.134 38.695 39.000 -0.285 0.000 0.999 121 F HN 0.221 nan 8.300 nan 0.000 0.475 122 D N -0.106 120.352 120.400 0.097 0.000 2.123 122 D HA -0.175 4.466 4.640 0.001 0.000 0.196 122 D C 2.478 178.726 176.300 -0.088 0.000 0.992 122 D CA 1.714 55.727 54.000 0.023 0.000 0.833 122 D CB -0.572 40.265 40.800 0.060 0.000 0.954 122 D HN 0.211 nan 8.370 nan 0.000 0.455 123 V N 1.191 121.060 119.914 -0.075 0.000 2.302 123 V HA -0.153 3.967 4.120 0.001 0.000 0.243 123 V C 1.637 177.643 176.094 -0.146 0.000 1.036 123 V CA 1.682 63.928 62.300 -0.090 0.000 1.020 123 V CB -0.297 31.497 31.823 -0.047 0.000 0.657 123 V HN 0.025 nan 8.190 nan 0.000 0.453 124 D N -1.354 118.948 120.400 -0.163 0.000 2.289 124 D HA -0.015 4.626 4.640 0.001 0.000 0.207 124 D C 1.548 177.693 176.300 -0.259 0.000 0.966 124 D CA 0.829 54.716 54.000 -0.189 0.000 0.868 124 D CB 0.194 40.884 40.800 -0.184 0.000 0.943 124 D HN 0.461 nan 8.370 nan 0.000 0.514 125 F N 0.289 119.879 119.950 -0.600 0.000 2.539 125 F HA 0.055 4.582 4.527 0.001 0.000 0.277 125 F C 1.983 177.438 175.800 -0.575 0.000 0.925 125 F CA 0.287 57.859 58.000 -0.714 0.000 1.193 125 F CB -0.362 37.910 39.000 -1.213 0.000 1.128 125 F HN -0.289 nan 8.300 nan 0.000 0.740 126 V N 0.901 120.441 119.914 -0.625 0.000 2.392 126 V HA -0.208 3.912 4.120 0.001 0.000 0.249 126 V C 2.674 178.513 176.094 -0.426 0.000 1.059 126 V CA 1.996 64.003 62.300 -0.488 0.000 1.051 126 V CB -1.730 29.993 31.823 -0.167 0.000 0.658 126 V HN 0.577 nan 8.190 nan 0.000 0.455 127 G N -0.318 108.285 108.800 -0.328 0.000 2.422 127 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 127 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 127 G C 1.640 176.375 174.900 -0.275 0.000 1.146 127 G CA 1.224 46.184 45.100 -0.233 0.000 0.769 127 G HN 0.405 nan 8.290 nan 0.000 0.547 128 V N 1.426 121.107 119.914 -0.389 0.000 2.379 128 V HA -0.096 4.025 4.120 0.001 0.000 0.245 128 V C 2.791 178.596 176.094 -0.481 0.000 1.044 128 V CA 0.928 63.006 62.300 -0.370 0.000 1.036 128 V CB -0.284 31.319 31.823 -0.366 0.000 0.664 128 V HN 0.245 nan 8.190 nan 0.000 0.453 129 I N 0.922 121.009 120.570 -0.805 0.000 2.151 129 I HA -0.236 3.934 4.170 0.001 0.000 0.243 129 I C 2.334 178.098 176.117 -0.589 0.000 1.080 129 I CA 1.653 62.382 61.300 -0.951 0.000 1.339 129 I CB -1.671 35.686 38.000 -1.071 0.000 1.039 129 I HN 0.381 nan 8.210 nan 0.000 0.409 130 N N 0.569 119.046 118.700 -0.373 0.000 2.104 130 N HA -0.143 4.598 4.740 0.001 0.000 0.190 130 N C 1.852 177.319 175.510 -0.072 0.000 1.024 130 N CA 1.886 54.837 53.050 -0.165 0.000 0.853 130 N CB -0.601 37.815 38.487 -0.119 0.000 1.008 130 N HN 0.378 nan 8.380 nan 0.000 0.424 131 T N 0.865 115.363 114.554 -0.094 0.000 2.674 131 T HA -0.043 4.307 4.350 0.001 0.000 0.265 131 T C 2.174 176.880 174.700 0.010 0.000 1.039 131 T CA 1.018 63.107 62.100 -0.019 0.000 1.150 131 T CB -0.360 68.482 68.868 -0.042 0.000 0.864 131 T HN -0.024 nan 8.240 nan 0.000 0.427 132 V N 1.007 120.909 119.914 -0.020 0.000 2.307 132 V HA -0.174 3.946 4.120 0.001 0.000 0.245 132 V C 2.242 178.456 176.094 0.199 0.000 1.045 132 V CA 1.620 63.970 62.300 0.084 0.000 1.024 132 V CB -0.728 31.178 31.823 0.137 0.000 0.651 132 V HN 0.659 nan 8.190 nan 0.000 0.449 133 H N -0.176 118.904 119.070 0.017 0.000 2.389 133 H HA -0.059 4.497 4.556 0.001 0.000 0.299 133 H C 2.308 177.651 175.328 0.025 0.000 1.081 133 H CA 0.950 57.010 56.048 0.019 0.000 1.345 133 H CB 0.057 29.817 29.762 -0.004 0.000 1.393 133 H HN 0.474 nan 8.280 nan 0.000 0.520 134 A N 0.929 123.845 122.820 0.161 0.000 2.015 134 A HA -0.020 4.300 4.320 0.001 0.000 0.219 134 A C 2.419 180.118 177.584 0.191 0.000 1.163 134 A CA 1.230 53.353 52.037 0.144 0.000 0.646 134 A CB -0.397 18.686 19.000 0.138 0.000 0.806 134 A HN 0.449 nan 8.150 nan 0.000 0.448 135 A N -0.723 122.201 122.820 0.174 0.000 2.081 135 A HA 0.287 4.608 4.320 0.001 0.000 0.214 135 A C 1.964 179.660 177.584 0.187 0.000 1.158 135 A CA 0.512 52.685 52.037 0.227 0.000 0.724 135 A CB -0.381 18.692 19.000 0.120 0.000 0.826 135 A HN 0.413 nan 8.150 nan 0.000 0.463 136 L N -0.112 121.168 121.223 0.096 0.000 2.043 136 L HA -0.158 4.182 4.340 0.001 0.000 0.212 136 L C -0.539 176.307 176.870 -0.039 0.000 1.075 136 L CA 1.648 56.507 54.840 0.032 0.000 0.752 136 L CB -1.366 40.696 42.059 0.004 0.000 0.891 136 L HN 0.252 nan 8.230 nan 0.000 0.432 137 P HA -0.172 nan 4.420 nan 0.000 0.225 137 P C 0.714 177.807 177.300 -0.344 0.000 1.148 137 P CA 1.366 64.294 63.100 -0.287 0.000 0.779 137 P CB -0.057 31.375 31.700 -0.446 0.000 0.780 138 Y N -1.677 118.615 120.300 -0.015 0.000 2.482 138 Y HA 0.166 4.717 4.550 0.001 0.000 0.270 138 Y C 1.163 177.050 175.900 -0.021 0.000 1.152 138 Y CA -0.300 57.788 58.100 -0.019 0.000 1.292 138 Y CB -0.210 38.235 38.460 -0.024 0.000 1.070 138 Y HN -0.145 nan 8.280 nan 0.000 0.528 139 L N 1.031 122.306 121.223 0.088 0.000 2.334 139 L HA 0.430 4.771 4.340 0.001 0.000 0.277 139 L C 0.397 177.278 176.870 0.018 0.000 1.075 139 L CA -0.497 54.374 54.840 0.052 0.000 0.804 139 L CB 1.337 43.418 42.059 0.038 0.000 1.174 139 L HN 0.071 nan 8.230 nan 0.000 0.438 140 T N -1.704 112.856 114.554 0.010 0.000 2.831 140 T HA 0.301 4.651 4.350 0.001 0.000 0.287 140 T C -0.023 174.669 174.700 -0.015 0.000 1.070 140 T CA -0.776 61.322 62.100 -0.004 0.000 1.010 140 T CB 1.582 70.449 68.868 -0.002 0.000 1.264 140 T HN 0.461 nan 8.240 nan 0.000 0.532 141 S N -0.482 115.207 115.700 -0.019 0.000 2.599 141 S HA 0.353 4.823 4.470 0.001 0.000 0.303 141 S C 1.711 176.284 174.600 -0.045 0.000 1.267 141 S CA 1.263 59.446 58.200 -0.029 0.000 1.055 141 S CB -1.075 62.109 63.200 -0.026 0.000 0.790 141 S HN 2.413 nan 8.310 nan 0.000 0.500 142 G N 2.724 111.487 108.800 -0.062 0.000 2.225 142 G HA2 -0.129 3.832 3.960 0.001 0.000 0.254 142 G HA3 -0.129 3.832 3.960 0.001 0.000 0.254 142 G C 0.396 175.251 174.900 -0.076 0.000 0.988 142 G CA 0.148 45.196 45.100 -0.087 0.000 0.625 142 G HN 1.647 nan 8.290 nan 0.000 0.527 143 A N -0.177 122.612 122.820 -0.052 0.000 2.448 143 A HA 0.667 4.988 4.320 0.001 0.000 0.239 143 A C 0.749 178.303 177.584 -0.051 0.000 1.080 143 A CA 1.357 53.368 52.037 -0.044 0.000 0.779 143 A CB 0.693 19.680 19.000 -0.021 0.000 1.026 143 A HN 1.758 nan 8.150 nan 0.000 0.499 144 S N 0.693 116.361 115.700 -0.053 0.000 2.594 144 S HA 0.611 5.082 4.470 0.001 0.000 0.296 144 S C -0.883 173.690 174.600 -0.045 0.000 1.124 144 S CA -0.570 57.596 58.200 -0.057 0.000 1.011 144 S CB 0.243 63.393 63.200 -0.084 0.000 1.016 144 S HN 0.514 nan 8.310 nan 0.000 0.485 145 I N 5.350 125.900 120.570 -0.032 0.000 2.378 145 I HA 0.492 4.663 4.170 0.001 0.000 0.291 145 I C -0.802 175.299 176.117 -0.028 0.000 0.992 145 I CA -0.650 60.637 61.300 -0.023 0.000 1.154 145 I CB 1.590 39.588 38.000 -0.003 0.000 1.315 145 I HN 0.557 nan 8.210 nan 0.000 0.448 146 I N 5.816 126.363 120.570 -0.039 0.000 2.410 146 I HA 0.284 4.454 4.170 0.001 0.000 0.286 146 I C 0.172 176.262 176.117 -0.046 0.000 1.009 146 I CA -0.315 60.953 61.300 -0.053 0.000 1.111 146 I CB 1.969 39.913 38.000 -0.092 0.000 1.262 146 I HN 0.553 nan 8.210 nan 0.000 0.443 147 T N 0.690 115.218 114.554 -0.043 0.000 2.945 147 T HA 0.530 4.881 4.350 0.001 0.000 0.286 147 T C -0.092 174.562 174.700 -0.077 0.000 1.025 147 T CA -0.702 61.372 62.100 -0.043 0.000 1.039 147 T CB 1.680 70.539 68.868 -0.014 0.000 1.068 147 T HN 0.376 nan 8.240 nan 0.000 0.497 148 T N 2.204 116.717 114.554 -0.067 0.000 2.770 148 T HA 0.599 4.950 4.350 0.001 0.000 0.297 148 T C 1.004 175.643 174.700 -0.103 0.000 0.997 148 T CA -0.568 61.488 62.100 -0.073 0.000 0.949 148 T CB 1.008 69.871 68.868 -0.007 0.000 0.941 148 T HN 0.910 nan 8.240 nan 0.000 0.457 149 G N 1.541 110.223 108.800 -0.196 0.000 2.783 149 G HA2 0.612 4.573 3.960 0.001 0.000 0.182 149 G HA3 0.612 4.573 3.960 0.001 0.000 0.182 149 G C -0.341 174.605 174.900 0.076 0.000 1.516 149 G CA -0.494 44.526 45.100 -0.134 0.000 1.079 149 G HN 0.829 nan 8.290 nan 0.000 0.573 150 S N -2.662 113.243 115.700 0.342 0.000 2.596 150 S HA 0.170 4.640 4.470 0.001 0.000 0.305 150 S C 0.544 175.306 174.600 0.271 0.000 1.086 150 S CA -0.251 58.114 58.200 0.276 0.000 0.909 150 S CB 1.131 64.464 63.200 0.222 0.000 1.106 150 S HN 0.493 nan 8.310 nan 0.000 0.450 151 V N 4.653 124.689 119.914 0.203 0.000 2.343 151 V HA -0.127 3.993 4.120 0.001 0.000 0.247 151 V C 2.912 179.061 176.094 0.092 0.000 1.051 151 V CA 2.763 65.120 62.300 0.094 0.000 1.036 151 V CB -1.171 30.715 31.823 0.105 0.000 0.654 151 V HN 1.011 nan 8.190 nan 0.000 0.451 152 A N 0.309 123.218 122.820 0.148 0.000 1.908 152 A HA -0.161 4.159 4.320 0.001 0.000 0.218 152 A C 2.427 180.097 177.584 0.144 0.000 1.181 152 A CA 2.106 54.230 52.037 0.144 0.000 0.627 152 A CB -1.313 17.793 19.000 0.176 0.000 0.818 152 A HN 0.549 nan 8.150 nan 0.000 0.445 153 G N -0.057 108.847 108.800 0.174 0.000 2.491 153 G HA2 -0.243 3.717 3.960 0.001 0.000 0.218 153 G HA3 -0.243 3.717 3.960 0.001 0.000 0.218 153 G C 1.562 176.499 174.900 0.063 0.000 1.180 153 G CA 1.169 46.341 45.100 0.119 0.000 0.774 153 G HN 0.454 nan 8.290 nan 0.000 0.562 154 L N 0.073 121.300 121.223 0.007 0.000 2.046 154 L HA -0.041 4.300 4.340 0.001 0.000 0.208 154 L C 2.908 179.777 176.870 -0.002 0.000 1.077 154 L CA 0.723 55.537 54.840 -0.043 0.000 0.747 154 L CB -0.400 41.561 42.059 -0.162 0.000 0.896 154 L HN 0.212 nan 8.230 nan 0.000 0.432 155 I N 0.048 120.628 120.570 0.016 0.000 2.208 155 I HA -0.302 3.868 4.170 0.001 0.000 0.245 155 I C 2.801 178.942 176.117 0.040 0.000 1.097 155 I CA 1.166 62.483 61.300 0.028 0.000 1.363 155 I CB -0.482 37.541 38.000 0.038 0.000 1.051 155 I HN 0.216 nan 8.210 nan 0.000 0.413 156 A N 0.923 123.778 122.820 0.059 0.000 1.978 156 A HA -0.041 4.279 4.320 0.001 0.000 0.220 156 A C 1.718 179.342 177.584 0.067 0.000 1.170 156 A CA 1.350 53.429 52.037 0.070 0.000 0.636 156 A CB -0.763 18.298 19.000 0.103 0.000 0.810 156 A HN 0.407 nan 8.150 nan 0.000 0.448 168 G N 0.227 109.064 108.800 0.061 0.000 2.741 168 G HA2 -0.062 3.899 3.960 0.001 0.000 0.222 168 G HA3 -0.062 3.899 3.960 0.001 0.000 0.222 168 G C -1.645 173.307 174.900 0.087 0.000 1.364 168 G CA 0.202 45.335 45.100 0.055 0.000 0.866 168 G HN 0.576 nan 8.290 nan 0.000 0.555 169 P HA 0.007 nan 4.420 nan 0.000 0.217 169 P C 2.060 179.521 177.300 0.270 0.000 1.150 169 P CA 2.296 65.501 63.100 0.175 0.000 0.832 169 P CB -0.274 31.506 31.700 0.133 0.000 0.787 170 G N -0.065 108.833 108.800 0.163 0.000 2.418 170 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 170 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 170 G C 1.831 176.833 174.900 0.170 0.000 1.158 170 G CA 0.909 46.096 45.100 0.144 0.000 0.771 170 G HN 0.350 nan 8.290 nan 0.000 0.545 171 G N 1.126 110.012 108.800 0.143 0.000 2.440 171 G HA2 -0.006 3.955 3.960 0.001 0.000 0.218 171 G HA3 -0.006 3.955 3.960 0.001 0.000 0.218 171 G C 2.024 177.063 174.900 0.232 0.000 1.154 171 G CA 1.633 46.825 45.100 0.154 0.000 0.767 171 G HN 0.668 nan 8.290 nan 0.000 0.552 172 A N 0.677 123.647 122.820 0.250 0.000 1.929 172 A HA 0.247 4.568 4.320 0.001 0.000 0.216 172 A C 2.695 180.500 177.584 0.368 0.000 1.176 172 A CA 1.900 54.122 52.037 0.308 0.000 0.628 172 A CB -0.928 18.255 19.000 0.305 0.000 0.816 172 A HN 0.507 nan 8.150 nan 0.000 0.444 173 G N -1.545 107.423 108.800 0.280 0.000 2.418 173 G HA2 -0.267 3.693 3.960 0.001 0.000 0.217 173 G HA3 -0.267 3.693 3.960 0.001 0.000 0.217 173 G C 1.541 176.477 174.900 0.060 0.000 1.158 173 G CA 1.242 46.207 45.100 -0.225 0.000 0.771 173 G HN 0.550 nan 8.290 nan 0.000 0.545 174 Y N 2.040 122.364 120.300 0.040 0.000 2.097 174 Y HA -0.187 4.363 4.550 0.001 0.000 0.282 174 Y C 3.196 179.146 175.900 0.082 0.000 1.152 174 Y CA 2.161 60.293 58.100 0.054 0.000 1.136 174 Y CB -0.299 38.200 38.460 0.066 0.000 0.975 174 Y HN 0.232 nan 8.280 nan 0.000 0.498 175 S N -0.606 115.256 115.700 0.270 0.000 2.359 175 S HA -0.256 4.214 4.470 0.001 0.000 0.224 175 S C 1.731 176.407 174.600 0.126 0.000 1.035 175 S CA 1.547 59.860 58.200 0.188 0.000 1.018 175 S CB -0.909 62.428 63.200 0.227 0.000 0.876 175 S HN 0.669 nan 8.310 nan 0.000 0.448 176 Y N 2.445 122.788 120.300 0.072 0.000 2.145 176 Y HA -0.087 4.464 4.550 0.001 0.000 0.286 176 Y C 2.448 178.373 175.900 0.041 0.000 1.145 176 Y CA 0.884 59.030 58.100 0.076 0.000 1.148 176 Y CB -1.004 37.539 38.460 0.139 0.000 0.981 176 Y HN 0.192 nan 8.280 nan 0.000 0.507 177 A N 0.698 123.479 122.820 -0.064 0.000 1.917 177 A HA -0.224 4.096 4.320 0.001 0.000 0.219 177 A C 2.229 179.634 177.584 -0.297 0.000 1.182 177 A CA 2.121 53.977 52.037 -0.302 0.000 0.633 177 A CB -0.547 18.276 19.000 -0.296 0.000 0.819 177 A HN 0.363 nan 8.150 nan 0.000 0.448 178 K N -0.266 119.979 120.400 -0.258 0.000 2.097 178 K HA -0.114 4.207 4.320 0.001 0.000 0.205 178 K C 2.134 178.700 176.600 -0.057 0.000 1.050 178 K CA 1.572 57.751 56.287 -0.180 0.000 0.938 178 K CB -0.510 31.847 32.500 -0.238 0.000 0.718 178 K HN 0.734 nan 8.250 nan 0.000 0.442 179 Q N 0.446 120.194 119.800 -0.087 0.000 2.096 179 Q HA -0.052 4.288 4.340 0.001 0.000 0.204 179 Q C 2.149 178.075 176.000 -0.124 0.000 0.982 179 Q CA 1.120 56.887 55.803 -0.060 0.000 0.850 179 Q CB -0.120 28.598 28.738 -0.034 0.000 0.901 179 Q HN 0.232 nan 8.270 nan 0.000 0.422 180 L N -0.249 120.769 121.223 -0.342 0.000 2.217 180 L HA -0.100 4.241 4.340 0.001 0.000 0.211 180 L C 2.258 179.120 176.870 -0.014 0.000 1.107 180 L CA 0.382 54.970 54.840 -0.420 0.000 0.783 180 L CB -0.404 40.936 42.059 -1.198 0.000 0.919 180 L HN 0.111 nan 8.230 nan 0.000 0.442 181 V N 0.289 120.257 119.914 0.091 0.000 2.332 181 V HA -0.354 3.767 4.120 0.001 0.000 0.248 181 V C 2.395 178.606 176.094 0.195 0.000 1.055 181 V CA 2.234 64.668 62.300 0.223 0.000 1.038 181 V CB -0.498 31.369 31.823 0.074 0.000 0.651 181 V HN 0.576 nan 8.190 nan 0.000 0.450 182 D N 0.387 120.878 120.400 0.152 0.000 2.078 182 D HA -0.170 4.470 4.640 0.001 0.000 0.193 182 D C 2.318 178.704 176.300 0.144 0.000 0.990 182 D CA 2.103 56.214 54.000 0.185 0.000 0.827 182 D CB 0.089 41.058 40.800 0.282 0.000 0.975 182 D HN 0.574 nan 8.370 nan 0.000 0.451 183 S N -0.626 115.143 115.700 0.116 0.000 2.383 183 S HA -0.203 4.267 4.470 0.001 0.000 0.227 183 S C 2.228 176.908 174.600 0.134 0.000 1.026 183 S CA 0.778 59.036 58.200 0.098 0.000 0.981 183 S CB -1.085 62.155 63.200 0.066 0.000 0.818 183 S HN 0.472 nan 8.310 nan 0.000 0.472 184 Y N 3.026 123.388 120.300 0.102 0.000 2.181 184 Y HA -0.111 4.440 4.550 0.001 0.000 0.288 184 Y C 2.449 178.406 175.900 0.096 0.000 1.146 184 Y CA 1.908 60.097 58.100 0.148 0.000 1.164 184 Y CB -1.024 37.615 38.460 0.299 0.000 0.982 184 Y HN 0.275 nan 8.280 nan 0.000 0.515 185 T N 0.763 115.328 114.554 0.018 0.000 2.821 185 T HA -0.136 4.215 4.350 0.001 0.000 0.267 185 T C 1.689 176.318 174.700 -0.118 0.000 1.046 185 T CA 1.515 63.560 62.100 -0.093 0.000 1.139 185 T CB -0.352 68.536 68.868 0.033 0.000 0.871 185 T HN 0.153 nan 8.240 nan 0.000 0.454 186 L N 1.076 122.272 121.223 -0.044 0.000 2.109 186 L HA 0.024 4.365 4.340 0.001 0.000 0.207 186 L C 2.686 179.517 176.870 -0.065 0.000 1.086 186 L CA 1.392 56.214 54.840 -0.030 0.000 0.760 186 L CB -0.847 41.221 42.059 0.015 0.000 0.910 186 L HN 0.147 nan 8.230 nan 0.000 0.437 187 Q N -0.756 118.989 119.800 -0.091 0.000 2.030 187 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 187 Q C 2.370 178.273 176.000 -0.161 0.000 0.986 187 Q CA 1.572 57.315 55.803 -0.099 0.000 0.843 187 Q CB -0.745 27.952 28.738 -0.068 0.000 0.904 187 Q HN 0.352 nan 8.270 nan 0.000 0.420 188 L N 0.757 121.782 121.223 -0.330 0.000 2.042 188 L HA -0.155 4.186 4.340 0.001 0.000 0.210 188 L C 2.251 179.038 176.870 -0.139 0.000 1.076 188 L CA 2.111 56.776 54.840 -0.292 0.000 0.749 188 L CB -0.865 40.913 42.059 -0.468 0.000 0.893 188 L HN 0.178 nan 8.230 nan 0.000 0.432 189 A N -0.578 122.175 122.820 -0.113 0.000 1.917 189 A HA -0.228 4.092 4.320 0.001 0.000 0.219 189 A C 2.453 180.017 177.584 -0.034 0.000 1.182 189 A CA 2.166 54.172 52.037 -0.052 0.000 0.633 189 A CB -1.246 17.737 19.000 -0.027 0.000 0.819 189 A HN 0.584 nan 8.150 nan 0.000 0.448 190 A N -1.567 121.230 122.820 -0.038 0.000 1.933 190 A HA -0.165 4.155 4.320 0.001 0.000 0.218 190 A C 2.117 179.689 177.584 -0.020 0.000 1.175 190 A CA 1.667 53.691 52.037 -0.021 0.000 0.628 190 A CB -0.396 18.595 19.000 -0.016 0.000 0.814 190 A HN 0.497 nan 8.150 nan 0.000 0.444 191 Q N -0.576 119.205 119.800 -0.033 0.000 2.187 191 Q HA 0.082 4.423 4.340 0.001 0.000 0.199 191 Q C 1.863 177.849 176.000 -0.022 0.000 0.957 191 Q CA 0.961 56.748 55.803 -0.026 0.000 0.857 191 Q CB -0.185 28.533 28.738 -0.033 0.000 0.929 191 Q HN 0.714 nan 8.270 nan 0.000 0.453 192 L N -0.405 120.803 121.223 -0.025 0.000 2.554 192 L HA 0.169 4.510 4.340 0.001 0.000 0.225 192 L C 2.150 179.016 176.870 -0.007 0.000 1.104 192 L CA 0.271 55.100 54.840 -0.018 0.000 0.866 192 L CB -0.320 41.727 42.059 -0.021 0.000 1.047 192 L HN 0.007 nan 8.230 nan 0.000 0.468 193 A N 1.406 124.225 122.820 -0.002 0.000 1.917 193 A HA -0.145 4.175 4.320 0.001 0.000 0.219 193 A C -0.037 177.557 177.584 0.016 0.000 1.182 193 A CA 1.729 53.773 52.037 0.013 0.000 0.633 193 A CB -1.646 17.363 19.000 0.014 0.000 0.819 193 A HN 0.252 nan 8.150 nan 0.000 0.448 194 P HA -0.125 nan 4.420 nan 0.000 0.220 194 P C 1.092 178.396 177.300 0.008 0.000 1.148 194 P CA 1.116 64.222 63.100 0.009 0.000 0.803 194 P CB -0.053 31.648 31.700 0.002 0.000 0.782 195 Q N -1.134 118.667 119.800 0.002 0.000 2.415 195 Q HA 0.100 4.441 4.340 0.001 0.000 0.206 195 Q C 0.219 176.219 176.000 -0.000 0.000 0.946 195 Q CA 0.109 55.911 55.803 -0.001 0.000 0.951 195 Q CB -0.297 28.436 28.738 -0.008 0.000 1.026 195 Q HN 0.073 nan 8.270 nan 0.000 0.510 196 S N 0.227 115.934 115.700 0.011 0.000 3.533 196 S HA -0.193 4.278 4.470 0.001 0.000 0.347 196 S C 0.053 174.645 174.600 -0.014 0.000 1.101 196 S CA 0.504 58.710 58.200 0.010 0.000 1.009 196 S CB -1.644 61.559 63.200 0.004 0.000 0.916 196 S HN 0.401 nan 8.310 nan 0.000 0.496 197 I N 2.317 122.880 120.570 -0.011 0.000 2.331 197 I HA 0.306 4.477 4.170 0.001 0.000 0.292 197 I C 0.839 176.946 176.117 -0.016 0.000 0.998 197 I CA -0.551 60.738 61.300 -0.019 0.000 1.267 197 I CB 0.846 38.837 38.000 -0.014 0.000 1.386 197 I HN 0.261 nan 8.210 nan 0.000 0.476 198 R N 5.896 126.381 120.500 -0.024 0.000 2.536 198 R HA 0.894 5.235 4.340 0.001 0.000 0.279 198 R C -1.103 175.187 176.300 -0.017 0.000 1.001 198 R CA -0.723 55.367 56.100 -0.016 0.000 1.027 198 R CB 1.629 31.919 30.300 -0.017 0.000 1.096 198 R HN 0.589 nan 8.270 nan 0.000 0.502 199 A N 2.702 125.515 122.820 -0.010 0.000 2.381 199 A HA 0.509 4.830 4.320 0.001 0.000 0.299 199 A C -1.384 176.203 177.584 0.005 0.000 1.049 199 A CA -0.966 51.063 52.037 -0.014 0.000 0.715 199 A CB 1.460 20.436 19.000 -0.040 0.000 1.222 199 A HN 0.867 nan 8.150 nan 0.000 0.428 200 N N 0.182 118.890 118.700 0.014 0.000 2.329 200 N HA 0.507 5.248 4.740 0.001 0.000 0.282 200 N C -1.808 173.715 175.510 0.021 0.000 1.198 200 N CA -0.443 52.637 53.050 0.049 0.000 0.790 200 N CB 2.460 41.008 38.487 0.102 0.000 1.579 200 N HN 0.527 nan 8.380 nan 0.000 0.475 201 V N 2.103 122.032 119.914 0.024 0.000 2.448 201 V HA 0.549 4.670 4.120 0.001 0.000 0.295 201 V C -0.631 175.404 176.094 -0.098 0.000 1.025 201 V CA -0.605 61.646 62.300 -0.081 0.000 0.859 201 V CB 0.990 32.727 31.823 -0.143 0.000 0.988 201 V HN 0.520 nan 8.190 nan 0.000 0.431 202 I N 7.183 127.660 120.570 -0.155 0.000 2.315 202 I HA 0.418 4.588 4.170 0.001 0.000 0.291 202 I C -0.287 175.719 176.117 -0.186 0.000 1.006 202 I CA -0.409 60.823 61.300 -0.113 0.000 1.265 202 I CB 0.742 38.644 38.000 -0.162 0.000 1.387 202 I HN 0.564 nan 8.210 nan 0.000 0.475 203 H N 7.028 126.159 119.070 0.102 0.000 2.685 203 H HA 0.332 4.889 4.556 0.001 0.000 0.286 203 H C -2.411 172.972 175.328 0.092 0.000 1.102 203 H CA -1.986 54.115 56.048 0.089 0.000 1.254 203 H CB 0.845 30.663 29.762 0.093 0.000 1.397 203 H HN 0.250 nan 8.280 nan 0.000 0.473 204 P HA 0.064 nan 4.420 nan 0.000 0.281 204 P C 0.743 178.131 177.300 0.147 0.000 1.249 204 P CA -0.325 62.855 63.100 0.134 0.000 0.810 204 P CB 1.206 32.964 31.700 0.096 0.000 1.008 205 T N 1.050 115.678 114.554 0.123 0.000 2.900 205 T HA 0.150 4.501 4.350 0.001 0.000 0.326 205 T C 0.358 175.112 174.700 0.092 0.000 1.145 205 T CA -0.484 61.686 62.100 0.116 0.000 0.963 205 T CB -0.398 68.533 68.868 0.104 0.000 1.512 205 T HN 0.261 nan 8.240 nan 0.000 0.552 206 N N 0.758 119.500 118.700 0.071 0.000 2.292 206 N HA 0.120 4.861 4.740 0.001 0.000 0.258 206 N C -0.922 174.587 175.510 -0.000 0.000 1.261 206 N CA 0.215 53.256 53.050 -0.015 0.000 0.845 206 N CB 0.072 38.479 38.487 -0.132 0.000 1.064 206 N HN 0.341 nan 8.380 nan 0.000 0.471 207 V N 1.828 121.695 119.914 -0.079 0.000 2.540 207 V HA 0.197 4.317 4.120 0.001 0.000 0.302 207 V C 0.433 176.355 176.094 -0.287 0.000 1.035 207 V CA -1.104 61.131 62.300 -0.107 0.000 0.873 207 V CB 1.800 33.587 31.823 -0.061 0.000 0.992 207 V HN 0.573 nan 8.190 nan 0.000 0.428 208 N N 4.049 122.474 118.700 -0.458 0.000 2.744 208 N HA 0.152 4.892 4.740 0.001 0.000 0.290 208 N C -0.005 175.288 175.510 -0.361 0.000 1.206 208 N CA 0.337 52.962 53.050 -0.707 0.000 1.119 208 N CB -0.056 37.784 38.487 -1.078 0.000 1.449 208 N HN 1.011 nan 8.380 nan 0.000 0.514 209 T N -1.880 112.505 114.554 -0.282 0.000 2.804 209 T HA 0.311 4.661 4.350 0.001 0.000 0.290 209 T C 0.595 175.178 174.700 -0.195 0.000 1.099 209 T CA -0.774 61.210 62.100 -0.192 0.000 1.011 209 T CB 0.890 69.667 68.868 -0.152 0.000 1.291 209 T HN -0.017 nan 8.240 nan 0.000 0.523 210 D N 0.038 120.343 120.400 -0.159 0.000 2.221 210 D HA -0.108 4.533 4.640 0.001 0.000 0.204 210 D C 1.711 177.771 176.300 -0.400 0.000 0.982 210 D CA 1.080 54.965 54.000 -0.192 0.000 0.857 210 D CB -0.127 40.617 40.800 -0.093 0.000 0.934 210 D HN 0.595 nan 8.370 nan 0.000 0.475 211 M N 0.012 119.386 119.600 -0.376 0.000 2.132 211 M HA -0.136 4.344 4.480 0.001 0.000 0.263 211 M C 2.004 177.998 176.300 -0.511 0.000 1.065 211 M CA 1.049 55.998 55.300 -0.586 0.000 1.122 211 M CB 0.098 32.562 32.600 -0.227 0.000 1.365 211 M HN 0.004 nan 8.290 nan 0.000 0.411 212 L N 1.140 122.163 121.223 -0.335 0.000 2.109 212 L HA -0.020 4.321 4.340 0.001 0.000 0.207 212 L C 0.510 177.262 176.870 -0.197 0.000 1.086 212 L CA 1.368 56.037 54.840 -0.285 0.000 0.760 212 L CB -0.310 41.532 42.059 -0.362 0.000 0.910 212 L HN 0.288 nan 8.230 nan 0.000 0.437 213 N N 0.931 119.511 118.700 -0.200 0.000 3.322 213 N HA 0.165 4.906 4.740 0.001 0.000 0.290 213 N C -0.727 174.578 175.510 -0.342 0.000 1.297 213 N CA 0.406 53.427 53.050 -0.049 0.000 1.167 213 N CB 0.119 38.637 38.487 0.051 0.000 1.434 213 N HN 0.367 nan 8.380 nan 0.000 0.526 214 S N -1.884 113.317 115.700 -0.831 0.000 2.541 214 S HA 0.609 5.080 4.470 0.001 0.000 0.271 214 S C 0.839 174.904 174.600 -0.892 0.000 1.133 214 S CA -0.696 57.094 58.200 -0.685 0.000 0.876 214 S CB 1.823 64.632 63.200 -0.651 0.000 1.105 214 S HN 0.147 nan 8.310 nan 0.000 0.470 215 A N 1.976 124.564 122.820 -0.385 0.000 1.908 215 A HA 0.136 4.456 4.320 0.001 0.000 0.218 215 A C -0.683 176.874 177.584 -0.045 0.000 1.181 215 A CA 1.823 53.781 52.037 -0.132 0.000 0.627 215 A CB -2.040 16.989 19.000 0.049 0.000 0.818 215 A HN 0.705 nan 8.150 nan 0.000 0.445 216 P HA -0.110 nan 4.420 nan 0.000 0.219 216 P C 1.601 178.940 177.300 0.066 0.000 1.150 216 P CA 1.230 64.379 63.100 0.081 0.000 0.814 216 P CB -0.112 31.677 31.700 0.148 0.000 0.787 217 M N -1.665 117.915 119.600 -0.033 0.000 2.175 217 M HA -0.124 4.357 4.480 0.001 0.000 0.264 217 M C 1.571 178.082 176.300 0.352 0.000 1.063 217 M CA 1.789 57.155 55.300 0.111 0.000 1.119 217 M CB -1.132 31.470 32.600 0.003 0.000 1.377 217 M HN -0.170 nan 8.290 nan 0.000 0.415 218 Y N -0.120 120.317 120.300 0.227 0.000 2.181 218 Y HA -0.131 4.420 4.550 0.001 0.000 0.288 218 Y C 2.483 178.483 175.900 0.167 0.000 1.146 218 Y CA 1.267 59.473 58.100 0.177 0.000 1.164 218 Y CB -1.161 37.341 38.460 0.070 0.000 0.982 218 Y HN 0.266 nan 8.280 nan 0.000 0.515 219 R N -0.280 120.382 120.500 0.270 0.000 2.092 219 R HA -0.195 4.146 4.340 0.001 0.000 0.231 219 R C 2.246 178.644 176.300 0.164 0.000 1.119 219 R CA 1.349 57.558 56.100 0.181 0.000 0.970 219 R CB -0.283 30.100 30.300 0.139 0.000 0.864 219 R HN 0.255 nan 8.270 nan 0.000 0.440 220 Q N 0.347 120.252 119.800 0.175 0.000 2.061 220 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 220 Q C 1.473 177.500 176.000 0.046 0.000 0.984 220 Q CA 1.864 57.721 55.803 0.090 0.000 0.846 220 Q CB -0.280 28.493 28.738 0.058 0.000 0.902 220 Q HN 0.278 nan 8.270 nan 0.000 0.421 221 F N -0.290 119.762 119.950 0.169 0.000 2.558 221 F HA 0.109 4.637 4.527 0.001 0.000 0.298 221 F C 0.694 176.546 175.800 0.087 0.000 1.119 221 F CA 0.526 58.625 58.000 0.165 0.000 1.451 221 F CB 0.487 39.651 39.000 0.272 0.000 1.091 221 F HN -0.126 nan 8.300 nan 0.000 0.563 222 R N 0.590 121.224 120.500 0.222 0.000 2.651 222 R HA 0.219 4.559 4.340 0.001 0.000 0.282 222 R C -2.141 174.212 176.300 0.088 0.000 1.565 222 R CA -1.607 54.565 56.100 0.121 0.000 1.661 222 R CB -0.241 30.107 30.300 0.079 0.000 1.189 222 R HN 0.036 nan 8.270 nan 0.000 0.621 223 P HA -0.116 nan 4.420 nan 0.000 0.226 223 P C 0.518 177.842 177.300 0.041 0.000 1.153 223 P CA 0.890 64.021 63.100 0.052 0.000 0.777 223 P CB 0.296 32.017 31.700 0.035 0.000 0.794 224 D N -0.496 119.926 120.400 0.037 0.000 2.378 224 D HA -0.050 4.591 4.640 0.001 0.000 0.227 224 D C 0.603 176.917 176.300 0.023 0.000 1.012 224 D CA 0.447 54.463 54.000 0.026 0.000 0.905 224 D CB -0.161 40.653 40.800 0.022 0.000 0.895 224 D HN 0.240 nan 8.370 nan 0.000 0.532 225 L N -0.439 120.802 121.223 0.030 0.000 2.333 225 L HA 0.339 4.679 4.340 0.001 0.000 0.263 225 L C 1.198 178.086 176.870 0.030 0.000 1.014 225 L CA -0.858 53.997 54.840 0.024 0.000 0.820 225 L CB 2.481 44.552 42.059 0.020 0.000 1.352 225 L HN -0.282 nan 8.230 nan 0.000 0.421 226 E N 0.736 120.949 120.200 0.022 0.000 2.162 226 E HA 0.190 4.540 4.350 0.001 0.000 0.193 226 E C 0.425 177.041 176.600 0.026 0.000 0.953 226 E CA 0.491 56.902 56.400 0.019 0.000 0.849 226 E CB 0.503 30.208 29.700 0.008 0.000 0.810 226 E HN 0.636 nan 8.360 nan 0.000 0.470 227 A N 2.104 124.941 122.820 0.028 0.000 3.248 227 A HA 0.323 4.643 4.320 0.001 0.000 0.315 227 A C -2.508 175.104 177.584 0.047 0.000 0.974 227 A CA -1.187 50.874 52.037 0.041 0.000 0.939 227 A CB 0.003 19.020 19.000 0.029 0.000 1.061 227 A HN 0.048 nan 8.150 nan 0.000 0.481 228 P HA 0.126 nan 4.420 nan 0.000 0.264 228 P C 0.551 177.860 177.300 0.015 0.000 1.193 228 P CA 0.558 63.678 63.100 0.033 0.000 0.763 228 P CB 0.941 32.680 31.700 0.065 0.000 0.810 229 S N 2.627 118.274 115.700 -0.089 0.000 2.634 229 S HA 0.212 4.683 4.470 0.001 0.000 0.261 229 S C 1.427 175.700 174.600 -0.545 0.000 1.271 229 S CA -0.623 57.469 58.200 -0.180 0.000 0.985 229 S CB 1.076 64.194 63.200 -0.138 0.000 0.968 229 S HN 0.477 nan 8.310 nan 0.000 0.568 230 R N 0.235 120.280 120.500 -0.759 0.000 2.091 230 R HA -0.145 4.195 4.340 0.001 0.000 0.238 230 R C 2.347 178.290 176.300 -0.595 0.000 1.136 230 R CA 1.583 57.068 56.100 -1.024 0.000 0.959 230 R CB -1.137 28.854 30.300 -0.516 0.000 0.856 230 R HN 0.833 nan 8.270 nan 0.000 0.437 231 A N 1.050 123.658 122.820 -0.354 0.000 1.902 231 A HA -0.192 4.128 4.320 0.001 0.000 0.217 231 A C 1.648 179.073 177.584 -0.264 0.000 1.181 231 A CA 1.870 53.758 52.037 -0.248 0.000 0.623 231 A CB -0.488 18.420 19.000 -0.154 0.000 0.818 231 A HN 0.392 nan 8.150 nan 0.000 0.443 232 D N 0.128 120.371 120.400 -0.261 0.000 2.097 232 D HA -0.077 4.564 4.640 0.001 0.000 0.195 232 D C 2.257 178.388 176.300 -0.283 0.000 0.989 232 D CA 1.680 55.556 54.000 -0.207 0.000 0.827 232 D CB -0.503 40.212 40.800 -0.143 0.000 0.966 232 D HN 0.423 nan 8.370 nan 0.000 0.456 233 A N 0.760 123.309 122.820 -0.452 0.000 1.930 233 A HA -0.083 4.238 4.320 0.001 0.000 0.217 233 A C 2.390 179.343 177.584 -1.052 0.000 1.175 233 A CA 0.652 52.301 52.037 -0.646 0.000 0.627 233 A CB -0.763 17.820 19.000 -0.695 0.000 0.815 233 A HN 0.196 nan 8.150 nan 0.000 0.443 234 L N -0.493 120.210 121.223 -0.868 0.000 2.127 234 L HA -0.175 4.165 4.340 0.001 0.000 0.211 234 L C 2.308 178.988 176.870 -0.317 0.000 1.089 234 L CA 0.902 55.388 54.840 -0.590 0.000 0.757 234 L CB -0.336 41.549 42.059 -0.290 0.000 0.899 234 L HN 0.417 nan 8.230 nan 0.000 0.434 235 L N -1.013 120.061 121.223 -0.249 0.000 2.275 235 L HA -0.150 4.191 4.340 0.001 0.000 0.215 235 L C 2.383 179.213 176.870 -0.066 0.000 1.119 235 L CA 0.932 55.697 54.840 -0.125 0.000 0.790 235 L CB -0.453 41.549 42.059 -0.095 0.000 0.919 235 L HN 0.248 nan 8.230 nan 0.000 0.443 236 A N -1.608 121.164 122.820 -0.081 0.000 2.229 236 A HA 0.060 4.380 4.320 0.001 0.000 0.211 236 A C 1.751 179.461 177.584 0.211 0.000 1.193 236 A CA -0.184 51.912 52.037 0.098 0.000 0.879 236 A CB -0.177 18.946 19.000 0.205 0.000 0.911 236 A HN 0.159 nan 8.150 nan 0.000 0.492 237 F N 1.052 120.918 119.950 -0.139 0.000 2.120 237 F HA -0.068 4.460 4.527 0.001 0.000 0.300 237 F C -0.517 175.229 175.800 -0.090 0.000 1.095 237 F CA 1.390 59.204 58.000 -0.309 0.000 1.249 237 F CB -1.952 36.858 39.000 -0.318 0.000 0.995 237 F HN 0.185 nan 8.300 nan 0.000 0.480 238 P HA -0.087 nan 4.420 nan 0.000 0.222 238 P C 1.504 178.859 177.300 0.092 0.000 1.147 238 P CA 1.852 64.986 63.100 0.057 0.000 0.790 238 P CB -0.224 31.482 31.700 0.010 0.000 0.780 239 A N -0.889 122.014 122.820 0.138 0.000 2.076 239 A HA -0.193 4.127 4.320 0.001 0.000 0.220 239 A C 2.120 179.792 177.584 0.147 0.000 1.160 239 A CA 1.618 53.735 52.037 0.134 0.000 0.653 239 A CB -1.291 17.801 19.000 0.153 0.000 0.801 239 A HN 0.131 nan 8.150 nan 0.000 0.455 240 M N -1.061 118.661 119.600 0.202 0.000 2.319 240 M HA 0.027 4.508 4.480 0.001 0.000 0.265 240 M C 0.225 176.597 176.300 0.120 0.000 1.068 240 M CA 1.024 56.440 55.300 0.193 0.000 1.118 240 M CB -0.093 32.678 32.600 0.286 0.000 1.395 240 M HN 0.339 nan 8.290 nan 0.000 0.435 241 Q N -1.648 118.206 119.800 0.090 0.000 2.257 241 Q HA 0.619 4.959 4.340 0.001 0.000 0.262 241 Q C 0.594 176.622 176.000 0.047 0.000 0.997 241 Q CA 0.335 56.175 55.803 0.061 0.000 0.873 241 Q CB 1.399 30.162 28.738 0.042 0.000 1.312 241 Q HN 0.228 nan 8.270 nan 0.000 0.450 242 A N 1.601 124.444 122.820 0.039 0.000 1.935 242 A HA 0.128 4.448 4.320 0.001 0.000 0.214 242 A C 0.464 178.060 177.584 0.021 0.000 1.178 242 A CA 0.662 52.717 52.037 0.029 0.000 0.640 242 A CB -0.043 18.973 19.000 0.027 0.000 0.825 242 A HN 0.718 nan 8.150 nan 0.000 0.447 243 M N 1.229 120.841 119.600 0.019 0.000 2.245 243 M HA 0.178 4.659 4.480 0.001 0.000 0.330 243 M C -2.170 174.132 176.300 0.002 0.000 1.098 243 M CA -1.376 53.930 55.300 0.011 0.000 1.172 243 M CB 0.239 32.846 32.600 0.013 0.000 1.467 243 M HN 0.044 nan 8.290 nan 0.000 0.454 244 P HA 0.127 nan 4.420 nan 0.000 0.266 244 P C -0.871 176.404 177.300 -0.042 0.000 1.586 244 P CA 0.084 63.173 63.100 -0.019 0.000 1.088 244 P CB 0.168 31.859 31.700 -0.016 0.000 1.584 245 T N 3.345 117.862 114.554 -0.061 0.000 2.942 245 T HA 0.415 4.766 4.350 0.001 0.000 0.327 245 T C -2.430 172.162 174.700 -0.180 0.000 1.360 245 T CA -1.534 60.489 62.100 -0.129 0.000 1.055 245 T CB 1.909 70.721 68.868 -0.094 0.000 1.261 245 T HN -0.042 nan 8.240 nan 0.000 0.485 246 P HA 0.200 nan 4.420 nan 0.000 0.240 246 P C -0.631 176.469 177.300 -0.334 0.000 1.190 246 P CA 0.613 63.500 63.100 -0.355 0.000 0.781 246 P CB -0.140 31.270 31.700 -0.483 0.000 0.931 247 Y N -3.538 116.742 120.300 -0.034 0.000 2.810 247 Y HA 0.427 4.978 4.550 0.001 0.000 0.355 247 Y C -0.708 175.173 175.900 -0.032 0.000 1.211 247 Y CA -2.378 55.675 58.100 -0.079 0.000 1.112 247 Y CB -0.016 38.347 38.460 -0.161 0.000 1.383 247 Y HN -0.170 nan 8.280 nan 0.000 0.458 248 V N -1.176 118.882 119.914 0.241 0.000 3.234 248 V HA 0.784 4.905 4.120 0.001 0.000 0.317 248 V C -0.229 175.955 176.094 0.151 0.000 1.081 248 V CA -0.732 61.671 62.300 0.173 0.000 1.037 248 V CB 1.705 33.587 31.823 0.099 0.000 1.148 248 V HN 0.790 nan 8.190 nan 0.000 0.453 249 E N 0.600 120.856 120.200 0.093 0.000 2.250 249 E HA 0.570 4.921 4.350 0.001 0.000 0.265 249 E C 1.110 177.713 176.600 0.007 0.000 1.033 249 E CA -0.138 56.278 56.400 0.026 0.000 0.888 249 E CB 1.775 31.499 29.700 0.041 0.000 1.151 249 E HN 0.878 nan 8.360 nan 0.000 0.412 250 A N 1.352 124.156 122.820 -0.026 0.000 1.978 250 A HA -0.229 4.092 4.320 0.001 0.000 0.220 250 A C 2.091 179.699 177.584 0.040 0.000 1.170 250 A CA 2.441 54.469 52.037 -0.014 0.000 0.636 250 A CB -0.712 18.250 19.000 -0.063 0.000 0.810 250 A HN 0.596 nan 8.150 nan 0.000 0.448 251 S N 0.114 115.833 115.700 0.031 0.000 2.399 251 S HA -0.200 4.270 4.470 0.001 0.000 0.231 251 S C 1.436 176.061 174.600 0.042 0.000 1.022 251 S CA 1.371 59.596 58.200 0.042 0.000 0.983 251 S CB -0.551 62.667 63.200 0.030 0.000 0.803 251 S HN 0.592 nan 8.310 nan 0.000 0.480 252 D N 1.796 122.221 120.400 0.041 0.000 2.117 252 D HA -0.055 4.585 4.640 0.001 0.000 0.197 252 D C 2.017 178.326 176.300 0.016 0.000 0.987 252 D CA 1.240 55.261 54.000 0.035 0.000 0.829 252 D CB -0.168 40.661 40.800 0.048 0.000 0.961 252 D HN 0.387 nan 8.370 nan 0.000 0.460 253 I N 1.136 121.730 120.570 0.040 0.000 2.252 253 I HA -0.152 4.019 4.170 0.001 0.000 0.245 253 I C 2.457 178.549 176.117 -0.042 0.000 1.102 253 I CA 0.789 62.103 61.300 0.023 0.000 1.385 253 I CB -1.358 36.727 38.000 0.142 0.000 1.064 253 I HN -0.146 nan 8.210 nan 0.000 0.414 254 S N 1.494 117.243 115.700 0.082 0.000 2.400 254 S HA -0.153 4.317 4.470 0.001 0.000 0.232 254 S C 1.757 176.310 174.600 -0.079 0.000 1.025 254 S CA 1.144 59.346 58.200 0.003 0.000 0.993 254 S CB -0.347 62.959 63.200 0.177 0.000 0.808 254 S HN 0.467 nan 8.310 nan 0.000 0.478 255 N N 1.824 120.501 118.700 -0.038 0.000 2.166 255 N HA -0.018 4.723 4.740 0.001 0.000 0.186 255 N C 1.812 177.284 175.510 -0.062 0.000 1.019 255 N CA 1.296 54.330 53.050 -0.027 0.000 0.856 255 N CB -0.534 37.955 38.487 0.003 0.000 0.993 255 N HN 0.444 nan 8.380 nan 0.000 0.426 256 A N 0.678 123.388 122.820 -0.183 0.000 1.897 256 A HA -0.034 4.287 4.320 0.001 0.000 0.215 256 A C 2.523 179.916 177.584 -0.318 0.000 1.181 256 A CA 1.010 52.805 52.037 -0.402 0.000 0.620 256 A CB -0.741 17.743 19.000 -0.859 0.000 0.821 256 A HN 0.080 nan 8.150 nan 0.000 0.443 257 V N -0.884 118.825 119.914 -0.342 0.000 2.282 257 V HA -0.355 3.766 4.120 0.001 0.000 0.249 257 V C 2.680 178.666 176.094 -0.181 0.000 1.057 257 V CA 2.101 64.200 62.300 -0.336 0.000 1.032 257 V CB -1.159 30.304 31.823 -0.600 0.000 0.645 257 V HN 0.778 nan 8.190 nan 0.000 0.447 258 C N -0.529 118.700 119.300 -0.118 0.000 2.413 258 C HA -0.215 4.246 4.460 0.001 0.000 0.276 258 C C 2.599 177.593 174.990 0.005 0.000 1.236 258 C CA 1.332 60.323 59.018 -0.045 0.000 1.735 258 C CB -1.166 26.569 27.740 -0.009 0.000 2.031 258 C HN 0.667 nan 8.230 nan 0.000 0.474 259 F N 1.109 121.017 119.950 -0.070 0.000 2.095 259 F HA -0.086 4.442 4.527 0.001 0.000 0.298 259 F C 1.956 177.751 175.800 -0.008 0.000 1.104 259 F CA 1.855 59.850 58.000 -0.009 0.000 1.232 259 F CB -0.484 38.555 39.000 0.066 0.000 0.987 259 F HN 0.163 nan 8.300 nan 0.000 0.475 260 L N -0.321 120.847 121.223 -0.091 0.000 2.156 260 L HA -0.083 4.258 4.340 0.001 0.000 0.208 260 L C 2.679 179.433 176.870 -0.193 0.000 1.095 260 L CA 0.918 55.657 54.840 -0.168 0.000 0.770 260 L CB -0.974 41.059 42.059 -0.043 0.000 0.914 260 L HN 0.247 nan 8.230 nan 0.000 0.439 261 A N -1.104 121.620 122.820 -0.159 0.000 2.014 261 A HA -0.065 4.256 4.320 0.001 0.000 0.218 261 A C 1.556 179.051 177.584 -0.148 0.000 1.163 261 A CA 0.643 52.598 52.037 -0.137 0.000 0.652 261 A CB -0.223 18.710 19.000 -0.111 0.000 0.808 261 A HN 0.308 nan 8.150 nan 0.000 0.449 262 S N -0.195 115.396 115.700 -0.180 0.000 2.584 262 S HA 0.202 4.672 4.470 0.001 0.000 0.273 262 S C 0.436 174.911 174.600 -0.209 0.000 1.311 262 S CA -0.493 57.607 58.200 -0.166 0.000 1.034 262 S CB 0.445 63.561 63.200 -0.139 0.000 0.939 262 S HN 0.361 nan 8.310 nan 0.000 0.513 263 D N 2.834 123.140 120.400 -0.158 0.000 2.354 263 D HA -0.087 4.554 4.640 0.001 0.000 0.216 263 D C 1.495 177.685 176.300 -0.184 0.000 0.970 263 D CA 0.947 54.848 54.000 -0.166 0.000 0.905 263 D CB -0.047 40.678 40.800 -0.124 0.000 0.903 263 D HN 0.720 nan 8.370 nan 0.000 0.508 264 E N 0.067 120.157 120.200 -0.184 0.000 2.160 264 E HA -0.127 4.223 4.350 0.001 0.000 0.195 264 E C 1.328 177.757 176.600 -0.285 0.000 0.991 264 E CA 1.180 57.485 56.400 -0.159 0.000 0.810 264 E CB 0.019 29.668 29.700 -0.085 0.000 0.742 264 E HN 0.216 nan 8.360 nan 0.000 0.466 265 S N 0.539 115.921 115.700 -0.531 0.000 2.573 265 S HA 0.126 4.597 4.470 0.001 0.000 0.244 265 S C 1.317 175.758 174.600 -0.265 0.000 0.984 265 S CA -0.592 57.279 58.200 -0.548 0.000 1.001 265 S CB -0.013 62.625 63.200 -0.936 0.000 0.788 265 S HN 0.245 nan 8.310 nan 0.000 0.456 266 R N 0.007 120.354 120.500 -0.256 0.000 2.185 266 R HA -0.150 4.191 4.340 0.001 0.000 0.247 266 R C 0.332 176.437 176.300 -0.325 0.000 1.159 266 R CA 1.470 57.373 56.100 -0.328 0.000 0.988 266 R CB -0.706 29.312 30.300 -0.469 0.000 0.871 266 R HN 0.534 nan 8.270 nan 0.000 0.458 267 Y N 0.511 120.789 120.300 -0.036 0.000 2.636 267 Y HA 0.337 4.888 4.550 0.001 0.000 0.260 267 Y C -0.050 175.855 175.900 0.008 0.000 1.177 267 Y CA -0.986 57.108 58.100 -0.010 0.000 1.209 267 Y CB 1.096 39.557 38.460 0.001 0.000 1.166 267 Y HN -0.190 nan 8.280 nan 0.000 0.531 268 V N 0.719 120.707 119.914 0.123 0.000 2.364 268 V HA 0.506 4.627 4.120 0.001 0.000 0.272 268 V C 0.200 176.346 176.094 0.087 0.000 1.036 268 V CA -0.124 62.250 62.300 0.123 0.000 0.880 268 V CB 1.210 33.134 31.823 0.167 0.000 0.991 268 V HN 0.207 nan 8.190 nan 0.000 0.460 269 T N 2.952 117.557 114.554 0.086 0.000 2.932 269 T HA 0.583 4.934 4.350 0.001 0.000 0.318 269 T C 0.516 175.249 174.700 0.054 0.000 1.265 269 T CA 0.619 62.755 62.100 0.060 0.000 1.036 269 T CB 1.424 70.320 68.868 0.047 0.000 1.209 269 T HN 1.475 nan 8.240 nan 0.000 0.484 270 G N 2.015 110.841 108.800 0.043 0.000 2.143 270 G HA2 -0.176 3.785 3.960 0.001 0.000 0.248 270 G HA3 -0.176 3.785 3.960 0.001 0.000 0.248 270 G C -0.132 174.804 174.900 0.060 0.000 0.991 270 G CA 0.378 45.501 45.100 0.039 0.000 0.689 270 G HN 0.938 nan 8.290 nan 0.000 0.522 271 L N 0.588 121.862 121.223 0.085 0.000 2.305 271 L HA 0.638 4.979 4.340 0.001 0.000 0.281 271 L C 0.486 177.441 176.870 0.142 0.000 1.085 271 L CA -0.472 54.428 54.840 0.101 0.000 0.813 271 L CB 1.017 43.148 42.059 0.120 0.000 1.157 271 L HN 0.262 nan 8.230 nan 0.000 0.436 272 Q N 5.707 125.593 119.800 0.142 0.000 2.490 272 Q HA 0.192 4.533 4.340 0.001 0.000 0.226 272 Q C -0.972 175.188 176.000 0.266 0.000 1.132 272 Q CA 0.266 56.211 55.803 0.236 0.000 0.928 272 Q CB 0.283 29.158 28.738 0.228 0.000 1.299 272 Q HN 0.600 nan 8.270 nan 0.000 0.528 273 F N 3.349 123.370 119.950 0.119 0.000 2.462 273 F HA 0.172 4.699 4.527 0.001 0.000 0.354 273 F C 0.042 175.906 175.800 0.107 0.000 1.192 273 F CA -0.844 57.208 58.000 0.087 0.000 1.173 273 F CB 0.256 39.293 39.000 0.061 0.000 1.402 273 F HN 0.169 nan 8.300 nan 0.000 0.595 274 K N 4.424 125.051 120.400 0.378 0.000 2.379 274 K HA 0.257 4.578 4.320 0.001 0.000 0.284 274 K C -0.530 176.264 176.600 0.323 0.000 1.044 274 K CA -0.298 56.169 56.287 0.301 0.000 0.974 274 K CB 1.458 34.059 32.500 0.168 0.000 0.962 274 K HN 0.298 nan 8.250 nan 0.000 0.474 275 V N 4.398 124.461 119.914 0.248 0.000 2.225 275 V HA 0.038 4.159 4.120 0.001 0.000 0.264 275 V C -0.147 176.027 176.094 0.133 0.000 1.067 275 V CA -0.434 61.974 62.300 0.179 0.000 0.903 275 V CB 0.278 32.169 31.823 0.114 0.000 1.136 275 V HN 0.867 nan 8.190 nan 0.000 0.456 276 D N 2.351 122.823 120.400 0.120 0.000 2.500 276 D HA 0.214 4.855 4.640 0.001 0.000 0.217 276 D C 1.083 177.431 176.300 0.080 0.000 1.159 276 D CA 0.278 54.340 54.000 0.103 0.000 0.828 276 D CB 0.702 41.564 40.800 0.103 0.000 1.039 276 D HN 0.596 nan 8.370 nan 0.000 0.512 277 A N 0.281 123.143 122.820 0.070 0.000 2.799 277 A HA 0.078 4.398 4.320 0.001 0.000 0.287 277 A C 1.704 179.316 177.584 0.046 0.000 1.484 277 A CA 1.459 53.527 52.037 0.052 0.000 0.813 277 A CB -2.220 16.808 19.000 0.046 0.000 1.009 277 A HN 1.533 nan 8.150 nan 0.000 0.545 278 G N -3.093 105.736 108.800 0.048 0.000 2.143 278 G HA2 0.078 4.038 3.960 0.001 0.000 0.249 278 G HA3 0.078 4.038 3.960 0.001 0.000 0.249 278 G C 1.437 176.363 174.900 0.043 0.000 0.981 278 G CA 1.244 46.368 45.100 0.039 0.000 0.665 278 G HN 2.308 nan 8.290 nan 0.000 0.528 279 A N -0.027 122.826 122.820 0.056 0.000 1.892 279 A HA -0.035 4.285 4.320 0.001 0.000 0.218 279 A C 2.435 180.048 177.584 0.048 0.000 1.188 279 A CA 2.449 54.523 52.037 0.062 0.000 0.631 279 A CB -0.345 18.703 19.000 0.079 0.000 0.822 279 A HN 0.552 nan 8.150 nan 0.000 0.447 280 M N -0.450 119.174 119.600 0.040 0.000 2.460 280 M HA 0.029 4.509 4.480 0.001 0.000 0.263 280 M C 1.739 178.051 176.300 0.020 0.000 1.071 280 M CA 0.838 56.152 55.300 0.024 0.000 1.096 280 M CB -1.235 31.372 32.600 0.012 0.000 1.408 280 M HN 0.394 nan 8.290 nan 0.000 0.463 281 L N -0.459 120.778 121.223 0.023 0.000 2.465 281 L HA -0.138 4.202 4.340 0.001 0.000 0.224 281 L C 1.622 178.504 176.870 0.020 0.000 1.145 281 L CA 0.741 55.593 54.840 0.019 0.000 0.834 281 L CB -0.471 41.599 42.059 0.018 0.000 0.944 281 L HN 0.235 nan 8.230 nan 0.000 0.451 282 K N -0.163 120.253 120.400 0.026 0.000 2.458 282 K HA 0.202 4.523 4.320 0.001 0.000 0.194 282 K C 0.440 177.054 176.600 0.023 0.000 1.024 282 K CA 0.306 56.609 56.287 0.027 0.000 1.108 282 K CB -0.198 32.323 32.500 0.036 0.000 0.846 282 K HN 0.107 nan 8.250 nan 0.000 0.518 283 F N 0.000 119.962 119.950 0.019 0.000 2.286 283 F HA 0.000 4.528 4.527 0.001 0.000 0.279 283 F CA 0.000 58.009 58.000 0.015 0.000 1.383 283 F CB 0.000 39.008 39.000 0.013 0.000 1.145 283 F HN 0.000 nan 8.300 nan 0.000 0.574