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 3mq2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRRVVGKRVQ EFSDAEFEQL RSQYDDVVLD VGTGDGKHPY KVARQNPSRL DATA SEQUENCE VVALDADKSR MEKISAKAAA KPAKGGLPNL LYLWATAERL PPLSGVGELH DATA SEQUENCE VLMPWGSLLR GVLGSSPEML RGMAAVCRPG ASFLVALNLH AWRPSVPEVG DATA SEQUENCE EHPEPTPDSA DEWLAPRYAE AGWKLADCRY LEPEEVAGLE TSWTRRLHSS DATA SEQUENCE RDRFDVLALT GTISP 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 0.000 176.418 176.300 0.197 0.000 1.140 1 M CA 0.000 55.387 55.300 0.145 0.000 0.988 1 M CB 0.000 32.734 32.600 0.223 0.000 1.302 2 R N 1.301 121.905 120.500 0.173 0.000 2.310 2 R HA 0.486 4.827 4.340 0.001 0.000 0.316 2 R C -0.707 175.705 176.300 0.187 0.000 1.004 2 R CA -0.660 55.567 56.100 0.211 0.000 0.900 2 R CB 1.703 32.169 30.300 0.277 0.000 1.152 2 R HN 0.470 nan 8.270 nan 0.000 0.513 3 R N 2.631 123.201 120.500 0.118 0.000 2.340 3 R HA 0.228 4.568 4.340 0.001 0.000 0.300 3 R C -0.642 175.688 176.300 0.049 0.000 1.069 3 R CA -0.302 55.808 56.100 0.016 0.000 0.984 3 R CB 0.887 31.096 30.300 -0.152 0.000 1.003 3 R HN 0.261 nan 8.270 nan 0.000 0.459 4 V N 5.726 125.674 119.914 0.055 0.000 2.407 4 V HA 0.291 4.412 4.120 0.001 0.000 0.278 4 V C -0.422 175.676 176.094 0.006 0.000 1.037 4 V CA -0.493 61.809 62.300 0.004 0.000 0.900 4 V CB 1.622 33.428 31.823 -0.029 0.000 0.983 4 V HN 0.521 nan 8.190 nan 0.000 0.459 5 V N 5.031 124.930 119.914 -0.025 0.000 2.462 5 V HA 0.742 4.862 4.120 0.001 0.000 0.288 5 V C 0.809 176.874 176.094 -0.049 0.000 1.020 5 V CA 0.364 62.653 62.300 -0.018 0.000 0.857 5 V CB 0.651 32.476 31.823 0.003 0.000 1.013 5 V HN 1.183 nan 8.190 nan 0.000 0.431 6 G N 5.488 114.244 108.800 -0.072 0.000 2.622 6 G HA2 -0.330 3.631 3.960 0.001 0.000 0.307 6 G HA3 -0.330 3.631 3.960 0.001 0.000 0.307 6 G C 0.716 175.552 174.900 -0.106 0.000 1.226 6 G CA 0.903 45.952 45.100 -0.085 0.000 0.997 6 G HN 0.672 nan 8.290 nan 0.000 0.551 7 K N 0.998 121.344 120.400 -0.090 0.000 2.444 7 K HA 0.152 4.473 4.320 0.001 0.000 0.193 7 K C 1.233 177.772 176.600 -0.101 0.000 1.024 7 K CA 0.168 56.392 56.287 -0.106 0.000 1.077 7 K CB 0.195 32.646 32.500 -0.082 0.000 0.833 7 K HN 0.337 nan 8.250 nan 0.000 0.517 8 R N 0.988 121.443 120.500 -0.075 0.000 2.404 8 R HA 0.309 4.650 4.340 0.001 0.000 0.291 8 R C -0.688 175.583 176.300 -0.049 0.000 1.025 8 R CA -0.500 55.572 56.100 -0.048 0.000 0.991 8 R CB 1.645 31.934 30.300 -0.018 0.000 1.053 8 R HN -0.170 nan 8.270 nan 0.000 0.479 9 V N 3.398 123.300 119.914 -0.020 0.000 2.384 9 V HA 0.222 4.343 4.120 0.001 0.000 0.287 9 V C -0.376 175.764 176.094 0.075 0.000 1.020 9 V CA -0.772 61.547 62.300 0.030 0.000 0.850 9 V CB 1.524 33.390 31.823 0.071 0.000 0.987 9 V HN 0.714 nan 8.190 nan 0.000 0.436 10 Q N 2.870 122.724 119.800 0.090 0.000 2.333 10 Q HA 0.425 4.765 4.340 0.001 0.000 0.265 10 Q C -0.296 175.804 176.000 0.166 0.000 0.989 10 Q CA -0.475 55.396 55.803 0.113 0.000 0.842 10 Q CB 2.539 31.338 28.738 0.102 0.000 1.262 10 Q HN 0.767 nan 8.270 nan 0.000 0.451 11 E N 2.406 122.703 120.200 0.162 0.000 2.414 11 E HA 0.054 4.405 4.350 0.001 0.000 0.263 11 E C -1.426 175.333 176.600 0.265 0.000 1.000 11 E CA 0.124 56.632 56.400 0.180 0.000 0.914 11 E CB 0.490 30.262 29.700 0.120 0.000 0.948 11 E HN 0.435 nan 8.360 nan 0.000 0.444 12 F N 4.640 124.631 119.950 0.068 0.000 2.828 12 F HA 0.194 4.722 4.527 0.001 0.000 0.355 12 F C -0.377 175.467 175.800 0.074 0.000 1.200 12 F CA -0.622 57.425 58.000 0.079 0.000 1.062 12 F CB 0.774 39.832 39.000 0.096 0.000 1.351 12 F HN 0.425 nan 8.300 nan 0.000 0.504 13 S N 2.887 118.457 115.700 -0.217 0.000 2.600 13 S HA 0.136 4.607 4.470 0.001 0.000 0.265 13 S C 0.877 175.350 174.600 -0.211 0.000 1.325 13 S CA -0.372 57.732 58.200 -0.159 0.000 1.002 13 S CB 0.941 64.072 63.200 -0.115 0.000 0.921 13 S HN 0.597 nan 8.310 nan 0.000 0.554 14 D N 1.604 121.953 120.400 -0.085 0.000 2.123 14 D HA -0.095 4.546 4.640 0.001 0.000 0.196 14 D C 2.227 178.517 176.300 -0.017 0.000 0.992 14 D CA 1.869 55.857 54.000 -0.020 0.000 0.833 14 D CB -1.001 39.797 40.800 -0.003 0.000 0.954 14 D HN 0.713 nan 8.370 nan 0.000 0.455 15 A N 1.061 123.842 122.820 -0.064 0.000 1.908 15 A HA -0.236 4.085 4.320 0.001 0.000 0.218 15 A C 2.097 179.611 177.584 -0.116 0.000 1.181 15 A CA 1.729 53.727 52.037 -0.065 0.000 0.627 15 A CB -0.603 18.361 19.000 -0.060 0.000 0.818 15 A HN 0.240 nan 8.150 nan 0.000 0.445 16 E N -1.509 118.544 120.200 -0.245 0.000 2.106 16 E HA -0.139 4.211 4.350 0.001 0.000 0.192 16 E C 1.718 178.105 176.600 -0.356 0.000 0.984 16 E CA 1.170 57.351 56.400 -0.365 0.000 0.806 16 E CB -0.267 29.057 29.700 -0.627 0.000 0.750 16 E HN 0.692 nan 8.360 nan 0.000 0.458 17 F N 2.236 121.874 119.950 -0.519 0.000 2.134 17 F HA -0.180 4.348 4.527 0.001 0.000 0.299 17 F C 2.096 177.903 175.800 0.012 0.000 1.097 17 F CA 1.304 59.246 58.000 -0.096 0.000 1.264 17 F CB 0.154 39.170 39.000 0.027 0.000 1.001 17 F HN -0.134 nan 8.300 nan 0.000 0.479 18 E N 0.453 120.632 120.200 -0.036 0.000 2.110 18 E HA -0.227 4.123 4.350 0.001 0.000 0.193 18 E C 2.184 178.708 176.600 -0.126 0.000 0.988 18 E CA 1.351 57.697 56.400 -0.091 0.000 0.804 18 E CB -0.558 29.145 29.700 0.005 0.000 0.745 18 E HN 0.627 nan 8.360 nan 0.000 0.458 19 Q N 0.129 119.873 119.800 -0.093 0.000 2.061 19 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 19 Q C 2.323 178.287 176.000 -0.061 0.000 0.984 19 Q CA 1.241 57.005 55.803 -0.065 0.000 0.846 19 Q CB -0.272 28.441 28.738 -0.042 0.000 0.902 19 Q HN 0.149 nan 8.270 nan 0.000 0.421 20 L N 1.422 122.611 121.223 -0.056 0.000 1.994 20 L HA -0.209 4.131 4.340 0.001 0.000 0.208 20 L C 2.512 179.370 176.870 -0.020 0.000 1.071 20 L CA 2.036 56.883 54.840 0.011 0.000 0.745 20 L CB -0.553 41.562 42.059 0.094 0.000 0.892 20 L HN 0.135 nan 8.230 nan 0.000 0.431 21 R N -0.394 119.933 120.500 -0.288 0.000 2.120 21 R HA -0.135 4.206 4.340 0.001 0.000 0.234 21 R C 1.998 178.265 176.300 -0.056 0.000 1.123 21 R CA 1.669 57.623 56.100 -0.242 0.000 0.975 21 R CB -0.922 29.070 30.300 -0.512 0.000 0.866 21 R HN 0.610 nan 8.270 nan 0.000 0.446 22 S N 0.108 115.757 115.700 -0.086 0.000 2.507 22 S HA -0.095 4.375 4.470 0.001 0.000 0.235 22 S C 1.522 176.066 174.600 -0.094 0.000 0.988 22 S CA 0.730 58.890 58.200 -0.067 0.000 0.944 22 S CB 0.009 63.170 63.200 -0.065 0.000 0.762 22 S HN 0.567 nan 8.310 nan 0.000 0.526 23 Q N -0.437 119.284 119.800 -0.132 0.000 2.451 23 Q HA 0.208 4.548 4.340 0.001 0.000 0.206 23 Q C -0.564 175.075 176.000 -0.601 0.000 0.947 23 Q CA 0.469 56.054 55.803 -0.364 0.000 0.937 23 Q CB 0.072 28.523 28.738 -0.478 0.000 1.025 23 Q HN 0.689 nan 8.270 nan 0.000 0.511 24 Y N -0.852 119.404 120.300 -0.073 0.000 2.598 24 Y HA 0.156 4.707 4.550 0.001 0.000 0.340 24 Y C 0.687 176.555 175.900 -0.053 0.000 1.038 24 Y CA -1.162 56.901 58.100 -0.063 0.000 1.100 24 Y CB 1.156 39.573 38.460 -0.072 0.000 1.281 24 Y HN -0.184 nan 8.280 nan 0.000 0.488 25 D N -0.071 120.406 120.400 0.130 0.000 2.183 25 D HA -0.015 4.625 4.640 0.001 0.000 0.203 25 D C -0.079 176.249 176.300 0.047 0.000 0.969 25 D CA 1.692 55.725 54.000 0.055 0.000 0.842 25 D CB 0.303 41.128 40.800 0.041 0.000 0.957 25 D HN 0.500 nan 8.370 nan 0.000 0.484 26 D N -1.904 118.531 120.400 0.058 0.000 2.764 26 D HA 0.202 4.843 4.640 0.001 0.000 0.293 26 D C -1.668 174.637 176.300 0.009 0.000 1.287 26 D CA -0.550 53.466 54.000 0.027 0.000 0.768 26 D CB 1.482 42.289 40.800 0.012 0.000 1.288 26 D HN -0.309 nan 8.370 nan 0.000 0.426 27 V N 0.928 120.844 119.914 0.003 0.000 2.604 27 V HA 0.637 4.758 4.120 0.001 0.000 0.305 27 V C -0.225 175.848 176.094 -0.036 0.000 1.043 27 V CA -0.725 61.569 62.300 -0.009 0.000 0.888 27 V CB 1.802 33.667 31.823 0.070 0.000 0.995 27 V HN 0.430 nan 8.190 nan 0.000 0.429 28 V N 5.330 125.194 119.914 -0.084 0.000 2.513 28 V HA 0.573 4.693 4.120 0.001 0.000 0.299 28 V C -0.608 175.410 176.094 -0.127 0.000 1.035 28 V CA -0.644 61.573 62.300 -0.138 0.000 0.889 28 V CB 1.770 33.466 31.823 -0.211 0.000 0.988 28 V HN 0.655 nan 8.190 nan 0.000 0.440 29 L N 3.714 124.865 121.223 -0.119 0.000 2.356 29 L HA 0.717 5.058 4.340 0.001 0.000 0.277 29 L C -0.987 175.863 176.870 -0.034 0.000 0.996 29 L CA -0.037 54.767 54.840 -0.059 0.000 0.822 29 L CB 1.811 43.861 42.059 -0.015 0.000 1.256 29 L HN 0.694 nan 8.230 nan 0.000 0.413 30 D N 3.558 123.970 120.400 0.019 0.000 2.381 30 D HA 0.448 5.089 4.640 0.001 0.000 0.235 30 D C -1.229 175.151 176.300 0.133 0.000 1.068 30 D CA -0.086 53.996 54.000 0.137 0.000 0.832 30 D CB 1.636 42.565 40.800 0.216 0.000 1.101 30 D HN 0.313 nan 8.370 nan 0.000 0.515 31 V N 3.336 123.336 119.914 0.142 0.000 2.394 31 V HA 0.637 4.758 4.120 0.001 0.000 0.282 31 V C 1.085 177.240 176.094 0.101 0.000 1.031 31 V CA -0.115 62.248 62.300 0.105 0.000 0.881 31 V CB 1.097 32.975 31.823 0.091 0.000 0.982 31 V HN 0.889 nan 8.190 nan 0.000 0.451 32 G N 3.302 112.155 108.800 0.087 0.000 2.341 32 G HA2 -0.245 3.716 3.960 0.001 0.000 0.278 32 G HA3 -0.245 3.716 3.960 0.001 0.000 0.278 32 G C 0.640 175.626 174.900 0.142 0.000 1.111 32 G CA 0.393 45.537 45.100 0.073 0.000 0.982 32 G HN 0.822 nan 8.290 nan 0.000 0.502 33 T N -0.750 113.913 114.554 0.181 0.000 3.085 33 T HA 0.381 4.731 4.350 0.001 0.000 0.263 33 T C 2.439 177.283 174.700 0.241 0.000 1.127 33 T CA 2.348 64.593 62.100 0.242 0.000 1.103 33 T CB -0.531 68.509 68.868 0.287 0.000 0.921 33 T HN 2.328 nan 8.240 nan 0.000 0.510 34 G N 1.921 110.842 108.800 0.201 0.000 2.596 34 G HA2 -0.424 3.536 3.960 0.001 0.000 0.304 34 G HA3 -0.424 3.536 3.960 0.001 0.000 0.304 34 G C 0.531 175.498 174.900 0.112 0.000 1.189 34 G CA 0.728 45.938 45.100 0.185 0.000 0.986 34 G HN 0.610 nan 8.290 nan 0.000 0.548 35 D N 1.577 122.030 120.400 0.089 0.000 2.363 35 D HA 0.350 4.991 4.640 0.001 0.000 0.220 35 D C 1.913 178.218 176.300 0.008 0.000 0.994 35 D CA 1.472 55.477 54.000 0.009 0.000 0.890 35 D CB -0.646 40.143 40.800 -0.018 0.000 0.906 35 D HN 2.233 nan 8.370 nan 0.000 0.530 36 G N 0.559 109.441 108.800 0.138 0.000 2.148 36 G HA2 -0.390 3.571 3.960 0.001 0.000 0.254 36 G HA3 -0.390 3.571 3.960 0.001 0.000 0.254 36 G C 1.036 176.115 174.900 0.299 0.000 0.981 36 G CA 0.492 45.755 45.100 0.272 0.000 0.670 36 G HN 0.451 nan 8.290 nan 0.000 0.528 37 K N -0.922 119.606 120.400 0.213 0.000 2.148 37 K HA -0.052 4.268 4.320 0.001 0.000 0.204 37 K C 1.949 178.730 176.600 0.300 0.000 1.050 37 K CA 1.380 57.792 56.287 0.208 0.000 0.942 37 K CB -0.147 32.433 32.500 0.134 0.000 0.724 37 K HN 0.642 nan 8.250 nan 0.000 0.446 38 H N 1.675 120.883 119.070 0.229 0.000 2.299 38 H HA -0.031 4.525 4.556 0.001 0.000 0.302 38 H C -1.080 174.374 175.328 0.211 0.000 1.078 38 H CA 1.473 57.651 56.048 0.216 0.000 1.323 38 H CB -0.808 29.085 29.762 0.218 0.000 1.381 38 H HN -0.004 nan 8.280 nan 0.000 0.498 39 P HA -0.162 nan 4.420 nan 0.000 0.223 39 P C 1.104 178.384 177.300 -0.032 0.000 1.151 39 P CA 1.236 64.263 63.100 -0.121 0.000 0.787 39 P CB -0.276 31.407 31.700 -0.028 0.000 0.788 40 Y N 2.160 122.478 120.300 0.030 0.000 2.181 40 Y HA -0.178 4.373 4.550 0.000 0.000 0.288 40 Y C 2.699 178.597 175.900 -0.003 0.000 1.146 40 Y CA 2.035 60.166 58.100 0.051 0.000 1.164 40 Y CB -0.420 38.116 38.460 0.126 0.000 0.982 40 Y HN -0.192 nan 8.280 nan 0.000 0.515 41 K N -0.480 119.987 120.400 0.112 0.000 2.026 41 K HA -0.153 4.168 4.320 0.001 0.000 0.208 41 K C 1.868 178.415 176.600 -0.087 0.000 1.048 41 K CA 1.873 58.173 56.287 0.022 0.000 0.929 41 K CB -0.424 32.131 32.500 0.091 0.000 0.713 41 K HN 0.237 nan 8.250 nan 0.000 0.439 42 V N 1.533 121.352 119.914 -0.158 0.000 2.287 42 V HA -0.284 3.836 4.120 0.001 0.000 0.248 42 V C 2.529 178.530 176.094 -0.155 0.000 1.053 42 V CA 2.079 64.282 62.300 -0.162 0.000 1.027 42 V CB -0.909 30.766 31.823 -0.246 0.000 0.646 42 V HN 0.548 nan 8.190 nan 0.000 0.447 43 A N -0.080 122.619 122.820 -0.200 0.000 1.902 43 A HA -0.272 4.049 4.320 0.001 0.000 0.217 43 A C 2.422 179.888 177.584 -0.196 0.000 1.181 43 A CA 2.146 54.053 52.037 -0.216 0.000 0.623 43 A CB -0.595 18.248 19.000 -0.262 0.000 0.818 43 A HN 0.492 nan 8.150 nan 0.000 0.443 44 R N -0.445 119.913 120.500 -0.237 0.000 2.096 44 R HA -0.133 4.208 4.340 0.001 0.000 0.235 44 R C 2.044 178.285 176.300 -0.099 0.000 1.127 44 R CA 1.710 57.698 56.100 -0.187 0.000 0.968 44 R CB -0.218 29.953 30.300 -0.214 0.000 0.861 44 R HN 0.679 nan 8.270 nan 0.000 0.440 45 Q N -0.598 119.154 119.800 -0.080 0.000 2.451 45 Q HA 0.055 4.395 4.340 0.001 0.000 0.206 45 Q C -0.192 175.788 176.000 -0.033 0.000 0.947 45 Q CA 0.385 56.164 55.803 -0.039 0.000 0.937 45 Q CB 0.523 29.250 28.738 -0.018 0.000 1.025 45 Q HN 0.305 nan 8.270 nan 0.000 0.511 46 N N 0.805 119.475 118.700 -0.051 0.000 2.733 46 N HA 0.127 4.867 4.740 0.001 0.000 0.271 46 N C -2.339 173.151 175.510 -0.033 0.000 1.720 46 N CA -0.871 52.157 53.050 -0.037 0.000 0.803 46 N CB 1.334 39.793 38.487 -0.048 0.000 1.208 46 N HN 0.060 nan 8.380 nan 0.000 0.498 47 P HA -0.011 nan 4.420 nan 0.000 0.228 47 P C 0.924 178.298 177.300 0.123 0.000 1.151 47 P CA 0.955 64.072 63.100 0.029 0.000 0.770 47 P CB 0.445 32.159 31.700 0.023 0.000 0.786 48 S N -1.143 114.618 115.700 0.101 0.000 2.558 48 S HA 0.121 4.591 4.470 0.001 0.000 0.217 48 S C 0.984 175.734 174.600 0.251 0.000 0.975 48 S CA 0.011 58.311 58.200 0.168 0.000 0.912 48 S CB 0.004 63.247 63.200 0.071 0.000 0.776 48 S HN 0.186 nan 8.310 nan 0.000 0.526 49 R N 0.868 121.421 120.500 0.088 0.000 2.604 49 R HA 0.455 4.795 4.340 0.001 0.000 0.287 49 R C -1.064 175.049 176.300 -0.312 0.000 0.970 49 R CA -0.828 55.257 56.100 -0.026 0.000 0.946 49 R CB 1.186 31.456 30.300 -0.050 0.000 1.127 49 R HN 0.086 nan 8.270 nan 0.000 0.473 50 L N 2.785 123.769 121.223 -0.398 0.000 2.290 50 L HA 0.268 4.608 4.340 0.001 0.000 0.284 50 L C -0.934 175.760 176.870 -0.293 0.000 1.078 50 L CA -0.113 54.385 54.840 -0.570 0.000 0.815 50 L CB 1.456 43.237 42.059 -0.464 0.000 1.162 50 L HN 0.274 nan 8.230 nan 0.000 0.435 51 V N 6.276 126.011 119.914 -0.299 0.000 2.370 51 V HA 0.482 4.602 4.120 0.001 0.000 0.283 51 V C -0.239 175.727 176.094 -0.214 0.000 1.023 51 V CA -0.634 61.528 62.300 -0.231 0.000 0.857 51 V CB 1.575 33.249 31.823 -0.249 0.000 0.985 51 V HN 0.558 nan 8.190 nan 0.000 0.443 52 V N 3.976 123.806 119.914 -0.140 0.000 2.459 52 V HA 0.895 5.016 4.120 0.001 0.000 0.295 52 V C 0.223 176.249 176.094 -0.113 0.000 1.029 52 V CA -0.415 61.820 62.300 -0.109 0.000 0.874 52 V CB 1.705 33.530 31.823 0.004 0.000 0.985 52 V HN 0.998 nan 8.190 nan 0.000 0.438 53 A N 5.391 128.130 122.820 -0.136 0.000 2.393 53 A HA 0.980 5.301 4.320 0.001 0.000 0.306 53 A C -1.151 176.494 177.584 0.102 0.000 1.050 53 A CA -0.529 51.502 52.037 -0.010 0.000 0.724 53 A CB 1.624 20.615 19.000 -0.014 0.000 1.248 53 A HN 1.109 nan 8.150 nan 0.000 0.424 54 L N -0.544 120.758 121.223 0.133 0.000 2.371 54 L HA 0.959 5.300 4.340 0.001 0.000 0.262 54 L C -0.760 176.207 176.870 0.161 0.000 1.006 54 L CA -0.443 54.487 54.840 0.150 0.000 0.818 54 L CB 2.137 44.252 42.059 0.094 0.000 1.354 54 L HN 0.603 nan 8.230 nan 0.000 0.415 55 D N 0.372 120.883 120.400 0.185 0.000 2.655 55 D HA 0.496 5.136 4.640 0.001 0.000 0.229 55 D C 0.195 176.628 176.300 0.221 0.000 1.229 55 D CA -0.044 54.053 54.000 0.161 0.000 0.807 55 D CB 2.926 43.817 40.800 0.150 0.000 1.514 55 D HN 0.839 nan 8.370 nan 0.000 0.444 56 A N 1.755 124.663 122.820 0.147 0.000 2.015 56 A HA -0.060 4.261 4.320 0.001 0.000 0.219 56 A C 0.797 178.599 177.584 0.364 0.000 1.163 56 A CA 1.136 53.276 52.037 0.172 0.000 0.646 56 A CB 0.012 19.037 19.000 0.040 0.000 0.806 56 A HN 0.424 nan 8.150 nan 0.000 0.448 57 D N -0.381 120.172 120.400 0.255 0.000 2.454 57 D HA 0.220 4.861 4.640 0.001 0.000 0.225 57 D C 1.136 177.452 176.300 0.028 0.000 1.081 57 D CA -0.359 53.753 54.000 0.187 0.000 0.864 57 D CB 0.877 41.745 40.800 0.114 0.000 1.040 57 D HN 0.447 nan 8.370 nan 0.000 0.517 58 K N 1.366 121.621 120.400 -0.241 0.000 2.211 58 K HA -0.141 4.179 4.320 0.001 0.000 0.203 58 K C 1.491 177.905 176.600 -0.311 0.000 1.050 58 K CA 1.218 57.198 56.287 -0.512 0.000 0.945 58 K CB -0.084 31.646 32.500 -1.283 0.000 0.732 58 K HN 0.234 nan 8.250 nan 0.000 0.451 59 S N 0.987 116.551 115.700 -0.226 0.000 2.399 59 S HA -0.077 4.393 4.470 0.001 0.000 0.231 59 S C 2.031 176.558 174.600 -0.122 0.000 1.022 59 S CA 0.307 58.412 58.200 -0.159 0.000 0.983 59 S CB -0.244 62.895 63.200 -0.102 0.000 0.803 59 S HN 0.259 nan 8.310 nan 0.000 0.480 60 R N 0.911 121.359 120.500 -0.086 0.000 2.120 60 R HA 0.181 4.521 4.340 0.001 0.000 0.234 60 R C 1.968 178.199 176.300 -0.115 0.000 1.123 60 R CA 1.244 57.305 56.100 -0.065 0.000 0.975 60 R CB -0.706 29.590 30.300 -0.005 0.000 0.866 60 R HN 0.565 nan 8.270 nan 0.000 0.446 61 M N -0.075 119.429 119.600 -0.160 0.000 2.495 61 M HA 0.037 4.518 4.480 0.001 0.000 0.237 61 M C 1.791 177.912 176.300 -0.298 0.000 1.131 61 M CA 0.240 55.374 55.300 -0.277 0.000 1.032 61 M CB 0.174 32.604 32.600 -0.284 0.000 1.513 61 M HN 0.112 nan 8.290 nan 0.000 0.488 62 E N 1.877 121.950 120.200 -0.212 0.000 2.033 62 E HA -0.241 4.109 4.350 0.001 0.000 0.199 62 E C 1.624 178.120 176.600 -0.173 0.000 1.011 62 E CA 1.658 57.950 56.400 -0.181 0.000 0.815 62 E CB 0.174 29.788 29.700 -0.145 0.000 0.755 62 E HN 0.456 nan 8.360 nan 0.000 0.451 63 K N -0.055 120.246 120.400 -0.165 0.000 2.002 63 K HA -0.160 4.161 4.320 0.001 0.000 0.209 63 K C 2.298 178.791 176.600 -0.179 0.000 1.048 63 K CA 1.309 57.507 56.287 -0.148 0.000 0.930 63 K CB -0.264 32.156 32.500 -0.132 0.000 0.714 63 K HN 0.169 nan 8.250 nan 0.000 0.438 64 I N 1.428 121.849 120.570 -0.248 0.000 2.315 64 I HA -0.244 3.927 4.170 0.001 0.000 0.248 64 I C 2.244 178.227 176.117 -0.225 0.000 1.117 64 I CA 1.402 62.532 61.300 -0.283 0.000 1.404 64 I CB -0.298 37.505 38.000 -0.329 0.000 1.071 64 I HN 0.152 nan 8.210 nan 0.000 0.419 65 S N 0.648 116.134 115.700 -0.357 0.000 2.402 65 S HA -0.082 4.389 4.470 0.001 0.000 0.229 65 S C 2.237 176.833 174.600 -0.007 0.000 1.021 65 S CA 0.800 58.902 58.200 -0.163 0.000 0.974 65 S CB -0.971 62.098 63.200 -0.218 0.000 0.800 65 S HN 0.451 nan 8.310 nan 0.000 0.484 66 A N 2.442 125.227 122.820 -0.058 0.000 1.873 66 A HA -0.045 4.276 4.320 0.001 0.000 0.215 66 A C 2.240 179.830 177.584 0.009 0.000 1.186 66 A CA 1.733 53.755 52.037 -0.024 0.000 0.616 66 A CB -0.804 18.167 19.000 -0.048 0.000 0.823 66 A HN 0.623 nan 8.150 nan 0.000 0.442 67 K N -0.245 120.152 120.400 -0.005 0.000 2.032 67 K HA -0.125 4.196 4.320 0.001 0.000 0.209 67 K C 2.055 178.735 176.600 0.132 0.000 1.048 67 K CA 1.441 57.746 56.287 0.031 0.000 0.927 67 K CB -0.360 32.112 32.500 -0.047 0.000 0.712 67 K HN 0.349 nan 8.250 nan 0.000 0.441 68 A N 0.421 123.367 122.820 0.210 0.000 2.067 68 A HA -0.004 4.316 4.320 0.001 0.000 0.219 68 A C 2.071 179.750 177.584 0.158 0.000 1.158 68 A CA 1.597 53.809 52.037 0.292 0.000 0.661 68 A CB -0.453 18.804 19.000 0.428 0.000 0.801 68 A HN 0.483 nan 8.150 nan 0.000 0.452 69 A N -0.940 121.949 122.820 0.115 0.000 2.238 69 A HA 0.633 4.954 4.320 0.001 0.000 0.210 69 A C 1.390 179.008 177.584 0.057 0.000 1.179 69 A CA 0.754 52.835 52.037 0.074 0.000 0.827 69 A CB -0.569 18.465 19.000 0.057 0.000 0.856 69 A HN 0.791 nan 8.150 nan 0.000 0.488 70 A N 0.713 123.570 122.820 0.061 0.000 2.251 70 A HA 0.491 4.812 4.320 0.001 0.000 0.278 70 A C 0.595 178.209 177.584 0.048 0.000 1.206 70 A CA -0.115 51.950 52.037 0.047 0.000 0.822 70 A CB 0.035 19.061 19.000 0.043 0.000 1.187 70 A HN 0.569 nan 8.150 nan 0.000 0.504 71 K N -0.696 119.727 120.400 0.039 0.000 2.230 71 K HA 0.258 4.579 4.320 0.001 0.000 0.253 71 K C -2.377 174.249 176.600 0.042 0.000 1.008 71 K CA -0.893 55.416 56.287 0.036 0.000 0.910 71 K CB -0.081 32.436 32.500 0.028 0.000 0.994 71 K HN 0.187 nan 8.250 nan 0.000 0.495 72 P HA -0.231 nan 4.420 nan 0.000 0.216 72 P C 1.036 178.362 177.300 0.042 0.000 1.150 72 P CA 1.985 65.107 63.100 0.037 0.000 0.843 72 P CB -0.079 31.635 31.700 0.024 0.000 0.787 73 A N -0.511 122.330 122.820 0.034 0.000 2.070 73 A HA -0.176 4.144 4.320 0.001 0.000 0.220 73 A C 1.918 179.525 177.584 0.039 0.000 1.159 73 A CA 1.481 53.538 52.037 0.032 0.000 0.656 73 A CB -0.891 18.123 19.000 0.024 0.000 0.800 73 A HN 0.195 nan 8.150 nan 0.000 0.453 74 K N -1.805 118.621 120.400 0.044 0.000 2.374 74 K HA 0.269 4.590 4.320 0.001 0.000 0.196 74 K C 0.870 177.512 176.600 0.070 0.000 1.023 74 K CA 0.472 56.786 56.287 0.045 0.000 1.103 74 K CB 0.240 32.760 32.500 0.034 0.000 0.848 74 K HN 0.588 nan 8.250 nan 0.000 0.528 75 G N 0.831 109.691 108.800 0.101 0.000 2.192 75 G HA2 -0.185 3.776 3.960 0.001 0.000 0.193 75 G HA3 -0.185 3.776 3.960 0.001 0.000 0.193 75 G C 0.344 175.374 174.900 0.217 0.000 0.999 75 G CA -0.476 44.738 45.100 0.190 0.000 0.659 75 G HN 0.408 nan 8.290 nan 0.000 0.503 76 G N -0.079 108.795 108.800 0.124 0.000 2.432 76 G HA2 0.503 4.464 3.960 0.001 0.000 0.239 76 G HA3 0.503 4.464 3.960 0.001 0.000 0.239 76 G C -0.081 174.849 174.900 0.049 0.000 1.291 76 G CA 0.007 45.167 45.100 0.100 0.000 0.863 76 G HN 0.814 nan 8.290 nan 0.000 0.560 77 L N 4.136 125.376 121.223 0.029 0.000 2.406 77 L HA 0.288 4.628 4.340 0.001 0.000 0.270 77 L C -1.487 175.368 176.870 -0.026 0.000 0.982 77 L CA -1.756 53.055 54.840 -0.049 0.000 0.843 77 L CB 3.187 45.142 42.059 -0.173 0.000 1.225 77 L HN 0.440 nan 8.230 nan 0.000 0.412 78 P HA -0.084 nan 4.420 nan 0.000 0.229 78 P C 0.337 177.637 177.300 0.001 0.000 1.160 78 P CA 0.815 63.937 63.100 0.036 0.000 0.777 78 P CB 0.116 31.869 31.700 0.089 0.000 0.814 79 N N 0.034 118.671 118.700 -0.105 0.000 2.320 79 N HA 0.121 4.862 4.740 0.001 0.000 0.237 79 N C -0.349 174.952 175.510 -0.348 0.000 1.129 79 N CA -0.329 52.490 53.050 -0.386 0.000 0.854 79 N CB -0.267 37.929 38.487 -0.485 0.000 1.083 79 N HN 0.115 nan 8.380 nan 0.000 0.504 80 L N 0.447 121.529 121.223 -0.236 0.000 2.409 80 L HA 0.615 4.956 4.340 0.001 0.000 0.272 80 L C -1.784 174.930 176.870 -0.260 0.000 0.980 80 L CA -1.049 53.628 54.840 -0.271 0.000 0.826 80 L CB 1.884 43.807 42.059 -0.226 0.000 1.268 80 L HN 0.078 nan 8.230 nan 0.000 0.407 81 L N 5.418 126.440 121.223 -0.334 0.000 2.404 81 L HA 0.572 4.913 4.340 0.001 0.000 0.272 81 L C -1.714 174.951 176.870 -0.342 0.000 0.980 81 L CA -0.106 54.576 54.840 -0.264 0.000 0.836 81 L CB 1.456 43.414 42.059 -0.169 0.000 1.238 81 L HN 0.513 nan 8.230 nan 0.000 0.408 82 Y N 5.488 125.763 120.300 -0.041 0.000 2.326 82 Y HA 0.647 5.197 4.550 0.000 0.000 0.337 82 Y C -0.255 175.642 175.900 -0.005 0.000 1.023 82 Y CA -0.311 57.785 58.100 -0.006 0.000 1.143 82 Y CB 1.302 39.763 38.460 0.002 0.000 1.183 82 Y HN 0.432 nan 8.280 nan 0.000 0.485 83 L N 2.357 123.685 121.223 0.175 0.000 2.354 83 L HA 0.367 4.707 4.340 0.001 0.000 0.269 83 L C -1.115 175.909 176.870 0.257 0.000 1.005 83 L CA -0.950 53.986 54.840 0.160 0.000 0.819 83 L CB 1.846 43.957 42.059 0.086 0.000 1.311 83 L HN 0.605 nan 8.230 nan 0.000 0.423 84 W N 3.554 124.876 121.300 0.037 0.000 2.357 84 W HA 0.679 5.340 4.660 0.001 0.000 0.317 84 W C -0.470 176.059 176.519 0.016 0.000 1.101 84 W CA -0.903 56.459 57.345 0.028 0.000 1.380 84 W CB 0.693 30.167 29.460 0.023 0.000 1.266 84 W HN 0.512 nan 8.180 nan 0.000 0.419 85 A N 3.652 126.537 122.820 0.109 0.000 2.599 85 A HA 0.620 4.940 4.320 0.001 0.000 0.294 85 A C -0.387 177.178 177.584 -0.031 0.000 1.055 85 A CA -0.536 51.469 52.037 -0.053 0.000 0.683 85 A CB 0.832 19.820 19.000 -0.019 0.000 1.278 85 A HN 0.492 nan 8.150 nan 0.000 0.412 86 T N -0.983 113.523 114.554 -0.080 0.000 2.927 86 T HA 0.634 4.985 4.350 0.001 0.000 0.281 86 T C 1.260 175.932 174.700 -0.047 0.000 0.998 86 T CA 0.206 62.270 62.100 -0.060 0.000 1.019 86 T CB 1.550 70.368 68.868 -0.083 0.000 1.061 86 T HN 1.881 nan 8.240 nan 0.000 0.518 87 A N 0.561 123.355 122.820 -0.043 0.000 2.019 87 A HA 0.001 4.321 4.320 0.001 0.000 0.219 87 A C 2.068 179.628 177.584 -0.040 0.000 1.164 87 A CA 1.396 53.413 52.037 -0.033 0.000 0.644 87 A CB -0.959 18.018 19.000 -0.038 0.000 0.805 87 A HN 0.920 nan 8.150 nan 0.000 0.449 88 E N -0.415 119.754 120.200 -0.053 0.000 2.150 88 E HA -0.039 4.311 4.350 0.001 0.000 0.193 88 E C 0.799 177.369 176.600 -0.051 0.000 0.985 88 E CA 0.813 57.182 56.400 -0.051 0.000 0.814 88 E CB 0.031 29.698 29.700 -0.056 0.000 0.752 88 E HN 0.482 nan 8.360 nan 0.000 0.466 89 R N 0.567 121.032 120.500 -0.059 0.000 2.629 89 R HA 0.289 4.630 4.340 0.001 0.000 0.277 89 R C -0.794 175.469 176.300 -0.062 0.000 1.637 89 R CA -0.244 55.818 56.100 -0.064 0.000 1.663 89 R CB 0.478 30.728 30.300 -0.083 0.000 1.228 89 R HN 0.030 nan 8.270 nan 0.000 0.632 90 L N 2.005 123.200 121.223 -0.047 0.000 2.467 90 L HA 0.216 4.557 4.340 0.001 0.000 0.270 90 L C -1.658 175.178 176.870 -0.056 0.000 1.205 90 L CA -1.607 53.207 54.840 -0.044 0.000 0.828 90 L CB 0.058 42.099 42.059 -0.031 0.000 1.101 90 L HN 0.061 nan 8.230 nan 0.000 0.479 91 P HA 0.069 nan 4.420 nan 0.000 0.270 91 P C -2.373 174.864 177.300 -0.106 0.000 1.223 91 P CA -1.019 62.030 63.100 -0.085 0.000 0.785 91 P CB -0.212 31.426 31.700 -0.104 0.000 0.923 92 P HA 0.098 nan 4.420 nan 0.000 0.225 92 P C -0.573 176.638 177.300 -0.149 0.000 1.768 92 P CA 0.308 63.348 63.100 -0.100 0.000 0.943 92 P CB -0.239 31.417 31.700 -0.074 0.000 1.936 93 L N 0.517 121.635 121.223 -0.174 0.000 2.399 93 L HA 0.455 4.796 4.340 0.001 0.000 0.266 93 L C 0.981 177.818 176.870 -0.054 0.000 1.114 93 L CA -0.252 54.469 54.840 -0.198 0.000 0.804 93 L CB 0.846 42.780 42.059 -0.209 0.000 1.146 93 L HN 0.155 nan 8.230 nan 0.000 0.451 94 S N -0.955 114.759 115.700 0.024 0.000 2.564 94 S HA 0.685 5.155 4.470 0.001 0.000 0.274 94 S C 0.285 174.929 174.600 0.072 0.000 1.124 94 S CA -0.213 58.012 58.200 0.042 0.000 0.869 94 S CB 1.790 65.019 63.200 0.049 0.000 1.105 94 S HN 1.115 nan 8.310 nan 0.000 0.472 95 G N 0.327 109.151 108.800 0.039 0.000 2.179 95 G HA2 -0.222 3.739 3.960 0.001 0.000 0.257 95 G HA3 -0.222 3.739 3.960 0.001 0.000 0.257 95 G C 0.092 175.015 174.900 0.038 0.000 1.010 95 G CA 0.024 45.146 45.100 0.036 0.000 0.736 95 G HN 1.262 nan 8.290 nan 0.000 0.513 96 V N -0.164 119.768 119.914 0.030 0.000 2.788 96 V HA 0.395 4.515 4.120 0.001 0.000 0.307 96 V C 1.805 177.896 176.094 -0.005 0.000 1.069 96 V CA 1.491 63.803 62.300 0.020 0.000 1.173 96 V CB 1.360 33.185 31.823 0.003 0.000 0.925 96 V HN 0.622 nan 8.190 nan 0.000 0.492 97 G N 3.345 112.141 108.800 -0.006 0.000 2.921 97 G HA2 0.211 4.171 3.960 0.001 0.000 0.213 97 G HA3 0.211 4.171 3.960 0.001 0.000 0.213 97 G C 0.315 175.206 174.900 -0.014 0.000 1.143 97 G CA 0.185 45.278 45.100 -0.012 0.000 0.764 97 G HN 0.690 nan 8.290 nan 0.000 0.542 98 E N -0.443 119.745 120.200 -0.020 0.000 2.347 98 E HA 0.479 4.829 4.350 0.001 0.000 0.285 98 E C -2.221 174.370 176.600 -0.014 0.000 0.925 98 E CA -0.775 55.627 56.400 0.002 0.000 0.779 98 E CB 2.053 31.752 29.700 -0.002 0.000 1.233 98 E HN 0.017 nan 8.360 nan 0.000 0.414 99 L N 4.517 125.796 121.223 0.094 0.000 2.381 99 L HA 0.517 4.857 4.340 0.001 0.000 0.274 99 L C -1.722 175.378 176.870 0.383 0.000 0.988 99 L CA -0.244 54.672 54.840 0.127 0.000 0.824 99 L CB 1.552 43.649 42.059 0.062 0.000 1.263 99 L HN 0.678 nan 8.230 nan 0.000 0.410 100 H N 3.856 123.024 119.070 0.163 0.000 2.495 100 H HA 0.725 5.282 4.556 0.002 0.000 0.348 100 H C -1.197 174.229 175.328 0.164 0.000 1.113 100 H CA -1.222 54.936 56.048 0.183 0.000 1.195 100 H CB 2.292 32.182 29.762 0.213 0.000 1.521 100 H HN 0.386 nan 8.280 nan 0.000 0.509 101 V N 5.504 125.578 119.914 0.266 0.000 2.419 101 V HA 0.199 4.320 4.120 0.001 0.000 0.287 101 V C -0.499 175.645 176.094 0.084 0.000 1.017 101 V CA -0.527 61.873 62.300 0.167 0.000 0.844 101 V CB 1.320 33.236 31.823 0.156 0.000 1.011 101 V HN 0.540 nan 8.190 nan 0.000 0.429 102 L N 5.869 127.114 121.223 0.037 0.000 2.313 102 L HA 0.572 4.913 4.340 0.001 0.000 0.283 102 L C 0.189 176.995 176.870 -0.107 0.000 1.013 102 L CA -0.825 53.984 54.840 -0.052 0.000 0.816 102 L CB 1.682 43.671 42.059 -0.118 0.000 1.236 102 L HN 0.595 nan 8.230 nan 0.000 0.419 103 M N 1.039 120.526 119.600 -0.189 0.000 2.249 103 M HA -0.113 4.368 4.480 0.001 0.000 0.198 103 M C -2.350 173.769 176.300 -0.301 0.000 0.394 103 M CA 0.103 55.150 55.300 -0.422 0.000 0.427 103 M CB -2.607 29.377 32.600 -1.028 0.000 1.307 103 M HN 0.317 nan 8.290 nan 0.000 0.924 104 P HA 0.338 nan 4.420 nan 0.000 0.272 104 P C -0.019 177.319 177.300 0.063 0.000 1.223 104 P CA 0.204 63.278 63.100 -0.044 0.000 0.784 104 P CB 0.884 32.564 31.700 -0.032 0.000 0.923 105 W N -0.436 120.842 121.300 -0.038 0.000 3.098 105 W HA 0.544 5.204 4.660 0.000 0.000 0.367 105 W C 0.017 176.534 176.519 -0.004 0.000 1.163 105 W CA -0.224 57.102 57.345 -0.030 0.000 1.113 105 W CB 0.108 29.581 29.460 0.022 0.000 1.501 105 W HN 0.885 nan 8.180 nan 0.000 0.598 106 G N 1.397 110.393 108.800 0.326 0.000 2.564 106 G HA2 -0.340 3.620 3.960 0.001 0.000 0.273 106 G HA3 -0.340 3.620 3.960 0.001 0.000 0.273 106 G C 0.935 175.816 174.900 -0.031 0.000 1.242 106 G CA 2.159 47.314 45.100 0.091 0.000 0.951 106 G HN 1.519 nan 8.290 nan 0.000 0.564 107 S N -0.672 114.976 115.700 -0.086 0.000 2.423 107 S HA 0.011 4.482 4.470 0.001 0.000 0.231 107 S C 2.409 176.958 174.600 -0.085 0.000 1.014 107 S CA 2.100 60.259 58.200 -0.068 0.000 0.965 107 S CB -0.102 63.057 63.200 -0.068 0.000 0.785 107 S HN 1.540 nan 8.310 nan 0.000 0.495 108 L N 0.952 122.102 121.223 -0.122 0.000 2.093 108 L HA 0.195 4.536 4.340 0.001 0.000 0.208 108 L C 2.177 179.000 176.870 -0.079 0.000 1.085 108 L CA 1.393 56.170 54.840 -0.106 0.000 0.755 108 L CB -0.960 41.025 42.059 -0.125 0.000 0.904 108 L HN 0.418 nan 8.230 nan 0.000 0.435 109 L N -0.122 121.064 121.223 -0.061 0.000 2.027 109 L HA -0.160 4.181 4.340 0.001 0.000 0.206 109 L C 2.730 179.577 176.870 -0.039 0.000 1.074 109 L CA 1.980 56.802 54.840 -0.029 0.000 0.745 109 L CB -0.830 41.224 42.059 -0.008 0.000 0.898 109 L HN 0.373 nan 8.230 nan 0.000 0.433 110 R N -0.542 119.933 120.500 -0.042 0.000 2.103 110 R HA -0.169 4.171 4.340 0.001 0.000 0.242 110 R C 2.153 178.420 176.300 -0.056 0.000 1.142 110 R CA 1.662 57.739 56.100 -0.038 0.000 0.960 110 R CB -0.890 29.400 30.300 -0.017 0.000 0.858 110 R HN 0.565 nan 8.270 nan 0.000 0.439 111 G N 0.175 108.929 108.800 -0.076 0.000 2.418 111 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 111 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 111 G C 1.321 176.112 174.900 -0.182 0.000 1.158 111 G CA 1.044 46.073 45.100 -0.118 0.000 0.771 111 G HN 0.373 nan 8.290 nan 0.000 0.545 112 V N -1.138 118.682 119.914 -0.157 0.000 3.510 112 V HA 0.257 4.377 4.120 0.001 0.000 0.270 112 V C 2.294 178.372 176.094 -0.026 0.000 1.201 112 V CA 0.669 62.854 62.300 -0.192 0.000 1.166 112 V CB -0.330 31.427 31.823 -0.111 0.000 0.825 112 V HN 0.309 nan 8.190 nan 0.000 0.484 113 L N 1.270 122.486 121.223 -0.011 0.000 2.418 113 L HA 0.362 4.702 4.340 0.001 0.000 0.218 113 L C 2.049 178.991 176.870 0.119 0.000 1.125 113 L CA 0.886 55.762 54.840 0.059 0.000 0.835 113 L CB -0.721 41.229 42.059 -0.182 0.000 0.953 113 L HN 0.603 nan 8.230 nan 0.000 0.454 114 G N 0.285 109.082 108.800 -0.006 0.000 2.160 114 G HA2 -0.342 3.618 3.960 0.001 0.000 0.251 114 G HA3 -0.342 3.618 3.960 0.001 0.000 0.251 114 G C 1.101 176.044 174.900 0.071 0.000 1.008 114 G CA 0.664 45.747 45.100 -0.028 0.000 0.724 114 G HN 0.476 nan 8.290 nan 0.000 0.514 115 S N -1.353 114.416 115.700 0.116 0.000 2.399 115 S HA 0.253 4.724 4.470 0.001 0.000 0.231 115 S C 1.264 175.901 174.600 0.061 0.000 1.022 115 S CA 1.490 59.778 58.200 0.148 0.000 0.983 115 S CB 0.163 63.493 63.200 0.217 0.000 0.803 115 S HN 1.754 nan 8.310 nan 0.000 0.480 116 S N 1.467 117.180 115.700 0.021 0.000 2.503 116 S HA 0.621 5.092 4.470 0.001 0.000 0.301 116 S C -2.588 171.982 174.600 -0.050 0.000 1.087 116 S CA -1.643 56.552 58.200 -0.010 0.000 1.042 116 S CB 1.819 65.012 63.200 -0.012 0.000 1.043 116 S HN 0.085 nan 8.310 nan 0.000 0.489 117 P HA 0.244 nan 4.420 nan 0.000 0.255 117 P C 0.768 178.010 177.300 -0.097 0.000 1.248 117 P CA 0.124 63.166 63.100 -0.097 0.000 0.807 117 P CB 0.284 31.949 31.700 -0.059 0.000 1.150 118 E N 0.052 120.211 120.200 -0.068 0.000 2.077 118 E HA -0.142 4.209 4.350 0.001 0.000 0.193 118 E C 1.926 178.488 176.600 -0.063 0.000 0.989 118 E CA 1.168 57.537 56.400 -0.052 0.000 0.800 118 E CB -0.710 28.968 29.700 -0.038 0.000 0.746 118 E HN 0.137 nan 8.360 nan 0.000 0.452 119 M N -0.580 118.966 119.600 -0.091 0.000 2.132 119 M HA -0.103 4.378 4.480 0.001 0.000 0.263 119 M C 1.818 178.050 176.300 -0.114 0.000 1.065 119 M CA 1.188 56.432 55.300 -0.094 0.000 1.122 119 M CB -0.019 32.517 32.600 -0.107 0.000 1.365 119 M HN 0.138 nan 8.290 nan 0.000 0.411 120 L N -0.230 120.846 121.223 -0.246 0.000 2.042 120 L HA -0.240 4.101 4.340 0.001 0.000 0.210 120 L C 2.556 179.460 176.870 0.058 0.000 1.076 120 L CA 1.460 56.079 54.840 -0.368 0.000 0.749 120 L CB -0.651 40.855 42.059 -0.923 0.000 0.893 120 L HN 0.314 nan 8.230 nan 0.000 0.432 121 R N -0.365 120.138 120.500 0.006 0.000 2.092 121 R HA -0.081 4.259 4.340 0.001 0.000 0.231 121 R C 2.375 178.719 176.300 0.074 0.000 1.119 121 R CA 1.114 57.260 56.100 0.077 0.000 0.970 121 R CB -0.621 29.694 30.300 0.024 0.000 0.864 121 R HN 0.433 nan 8.270 nan 0.000 0.440 122 G N 0.749 109.572 108.800 0.038 0.000 2.408 122 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 122 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 122 G C 1.439 176.370 174.900 0.051 0.000 1.150 122 G CA 0.405 45.520 45.100 0.026 0.000 0.776 122 G HN 0.138 nan 8.290 nan 0.000 0.542 123 M N 0.659 120.324 119.600 0.108 0.000 2.200 123 M HA 0.079 4.559 4.480 0.001 0.000 0.265 123 M C 3.009 179.366 176.300 0.096 0.000 1.066 123 M CA 1.162 56.548 55.300 0.143 0.000 1.127 123 M CB -0.099 32.670 32.600 0.282 0.000 1.379 123 M HN 0.309 nan 8.290 nan 0.000 0.420 124 A N 0.418 123.325 122.820 0.146 0.000 2.019 124 A HA -0.014 4.307 4.320 0.001 0.000 0.219 124 A C 2.331 179.895 177.584 -0.032 0.000 1.164 124 A CA 1.649 53.662 52.037 -0.039 0.000 0.644 124 A CB -0.766 18.245 19.000 0.017 0.000 0.805 124 A HN 0.492 nan 8.150 nan 0.000 0.449 125 A N 0.033 122.859 122.820 0.011 0.000 1.940 125 A HA -0.055 4.266 4.320 0.001 0.000 0.219 125 A C 2.149 179.724 177.584 -0.014 0.000 1.176 125 A CA 2.042 54.079 52.037 -0.001 0.000 0.631 125 A CB -1.056 17.947 19.000 0.005 0.000 0.814 125 A HN 1.204 nan 8.150 nan 0.000 0.446 126 V N -3.874 116.030 119.914 -0.017 0.000 3.623 126 V HA 0.132 4.252 4.120 0.001 0.000 0.271 126 V C 0.778 176.858 176.094 -0.023 0.000 1.248 126 V CA -0.204 62.083 62.300 -0.021 0.000 1.156 126 V CB -1.768 30.039 31.823 -0.026 0.000 0.870 126 V HN 0.447 nan 8.190 nan 0.000 0.453 127 C N 2.167 121.440 119.300 -0.045 0.000 2.365 127 C HA 0.676 5.136 4.460 0.001 0.000 0.349 127 C C 0.861 175.824 174.990 -0.045 0.000 1.191 127 C CA -1.123 57.861 59.018 -0.057 0.000 2.114 127 C CB 1.107 28.775 27.740 -0.120 0.000 2.367 127 C HN 0.791 nan 8.230 nan 0.000 0.530 128 R N 1.726 122.207 120.500 -0.032 0.000 2.582 128 R HA 0.404 4.745 4.340 0.001 0.000 0.271 128 R C -2.854 173.423 176.300 -0.039 0.000 1.078 128 R CA -0.861 55.224 56.100 -0.024 0.000 1.127 128 R CB -0.443 29.851 30.300 -0.011 0.000 1.038 128 R HN 0.354 nan 8.270 nan 0.000 0.500 129 P HA 0.019 nan 4.420 nan 0.000 0.264 129 P C 0.467 177.753 177.300 -0.023 0.000 1.193 129 P CA 1.218 64.301 63.100 -0.028 0.000 0.763 129 P CB 0.850 32.542 31.700 -0.013 0.000 0.810 130 G N 1.717 110.502 108.800 -0.025 0.000 2.213 130 G HA2 -0.155 3.806 3.960 0.001 0.000 0.236 130 G HA3 -0.155 3.806 3.960 0.001 0.000 0.236 130 G C 0.448 175.332 174.900 -0.026 0.000 0.991 130 G CA -0.055 45.033 45.100 -0.020 0.000 0.629 130 G HN 0.835 nan 8.290 nan 0.000 0.517 131 A N 0.429 123.226 122.820 -0.039 0.000 2.483 131 A HA 0.629 4.950 4.320 0.001 0.000 0.238 131 A C 0.904 178.470 177.584 -0.029 0.000 1.070 131 A CA 1.241 53.255 52.037 -0.038 0.000 0.770 131 A CB 0.307 19.269 19.000 -0.062 0.000 1.008 131 A HN 1.112 nan 8.150 nan 0.000 0.497 132 S N 0.220 115.909 115.700 -0.018 0.000 2.610 132 S HA 0.682 5.153 4.470 0.001 0.000 0.273 132 S C -0.430 174.201 174.600 0.052 0.000 1.274 132 S CA -0.154 58.026 58.200 -0.035 0.000 1.023 132 S CB 0.577 63.756 63.200 -0.035 0.000 0.962 132 S HN 0.790 nan 8.310 nan 0.000 0.523 133 F N 0.622 120.562 119.950 -0.017 0.000 2.588 133 F HA 0.870 5.398 4.527 0.001 0.000 0.314 133 F C -1.410 174.459 175.800 0.115 0.000 1.069 133 F CA -1.560 56.466 58.000 0.042 0.000 0.931 133 F CB 1.034 39.995 39.000 -0.064 0.000 1.260 133 F HN 0.366 nan 8.300 nan 0.000 0.465 134 L N 3.444 124.909 121.223 0.403 0.000 2.441 134 L HA 0.765 5.106 4.340 0.001 0.000 0.270 134 L C -1.907 175.159 176.870 0.327 0.000 0.973 134 L CA -0.637 54.334 54.840 0.218 0.000 0.842 134 L CB 1.928 43.936 42.059 -0.086 0.000 1.239 134 L HN 0.634 nan 8.230 nan 0.000 0.406 135 V N 4.815 124.950 119.914 0.367 0.000 2.357 135 V HA 0.800 4.921 4.120 0.001 0.000 0.284 135 V C 0.313 176.472 176.094 0.108 0.000 1.018 135 V CA -0.231 62.219 62.300 0.251 0.000 0.841 135 V CB 1.328 33.332 31.823 0.302 0.000 0.991 135 V HN 0.942 nan 8.190 nan 0.000 0.437 136 A N 6.822 129.667 122.820 0.041 0.000 2.322 136 A HA 0.737 5.057 4.320 0.001 0.000 0.327 136 A C -0.449 177.137 177.584 0.002 0.000 1.394 136 A CA -0.418 51.617 52.037 -0.004 0.000 0.921 136 A CB 0.138 19.109 19.000 -0.048 0.000 1.153 136 A HN 0.825 nan 8.150 nan 0.000 0.523 137 L N 2.507 123.749 121.223 0.032 0.000 2.319 137 L HA 0.194 4.535 4.340 0.001 0.000 0.280 137 L C 0.523 177.456 176.870 0.105 0.000 1.099 137 L CA -0.670 54.224 54.840 0.091 0.000 0.828 137 L CB 0.663 42.807 42.059 0.141 0.000 1.150 137 L HN 0.697 nan 8.230 nan 0.000 0.442 138 N N 3.769 122.516 118.700 0.077 0.000 2.399 138 N HA 0.093 4.834 4.740 0.001 0.000 0.259 138 N C 0.683 176.370 175.510 0.296 0.000 1.160 138 N CA 0.062 53.172 53.050 0.100 0.000 0.946 138 N CB 0.873 39.287 38.487 -0.122 0.000 1.156 138 N HN 0.568 nan 8.380 nan 0.000 0.489 139 L N 2.908 124.321 121.223 0.317 0.000 2.456 139 L HA -0.080 4.261 4.340 0.001 0.000 0.224 139 L C 1.561 178.638 176.870 0.346 0.000 1.148 139 L CA 0.566 55.634 54.840 0.380 0.000 0.825 139 L CB -0.374 41.784 42.059 0.166 0.000 0.937 139 L HN 0.611 nan 8.230 nan 0.000 0.450 140 H N -0.126 119.094 119.070 0.250 0.000 2.559 140 H HA 0.047 4.602 4.556 -0.000 0.000 0.273 140 H C 2.099 177.499 175.328 0.119 0.000 1.000 140 H CA 0.779 56.936 56.048 0.181 0.000 1.195 140 H CB 0.300 30.142 29.762 0.134 0.000 1.368 140 H HN 0.375 nan 8.280 nan 0.000 0.592 141 A N 0.326 123.236 122.820 0.150 0.000 2.216 141 A HA -0.129 4.191 4.320 0.001 0.000 0.214 141 A C 1.432 178.784 177.584 -0.387 0.000 1.160 141 A CA 0.533 52.439 52.037 -0.219 0.000 0.725 141 A CB -0.463 18.205 19.000 -0.553 0.000 0.784 141 A HN 0.475 nan 8.150 nan 0.000 0.472 142 W N -0.780 120.558 121.300 0.062 0.000 2.846 142 W HA 0.299 4.960 4.660 0.001 0.000 0.391 142 W C 0.046 176.583 176.519 0.030 0.000 1.011 142 W CA -0.447 56.929 57.345 0.052 0.000 1.832 142 W CB 0.290 29.785 29.460 0.058 0.000 1.151 142 W HN 0.219 nan 8.180 nan 0.000 0.582 143 R N 1.569 122.182 120.500 0.188 0.000 2.738 143 R HA 0.200 4.540 4.340 0.001 0.000 0.280 143 R C -2.247 174.123 176.300 0.116 0.000 1.456 143 R CA -0.734 55.443 56.100 0.128 0.000 1.612 143 R CB 0.631 30.964 30.300 0.055 0.000 1.286 143 R HN -0.141 nan 8.270 nan 0.000 0.660 144 P HA 0.284 nan 4.420 nan 0.000 0.284 144 P C -0.323 177.001 177.300 0.041 0.000 1.287 144 P CA -0.590 62.556 63.100 0.076 0.000 0.824 144 P CB 0.980 32.710 31.700 0.051 0.000 1.180 145 S N -0.212 115.510 115.700 0.037 0.000 2.544 145 S HA 0.176 4.646 4.470 0.001 0.000 0.290 145 S C 0.744 175.289 174.600 -0.092 0.000 1.276 145 S CA -0.642 57.518 58.200 -0.066 0.000 1.075 145 S CB -0.414 62.785 63.200 -0.001 0.000 0.849 145 S HN 0.370 nan 8.310 nan 0.000 0.494 146 V N 2.836 122.646 119.914 -0.174 0.000 3.036 146 V HA 0.353 4.473 4.120 0.001 0.000 0.308 146 V C -1.870 174.169 176.094 -0.091 0.000 1.070 146 V CA -1.796 60.435 62.300 -0.115 0.000 1.056 146 V CB 0.061 31.811 31.823 -0.122 0.000 1.084 146 V HN 0.506 nan 8.190 nan 0.000 0.471 147 P HA -0.162 nan 4.420 nan 0.000 0.216 147 P C 1.419 178.710 177.300 -0.015 0.000 1.150 147 P CA 1.712 64.802 63.100 -0.017 0.000 0.843 147 P CB 0.028 31.732 31.700 0.006 0.000 0.787 148 E N 0.140 120.328 120.200 -0.019 0.000 2.418 148 E HA -0.072 4.279 4.350 0.001 0.000 0.197 148 E C 1.536 178.116 176.600 -0.034 0.000 1.026 148 E CA 1.166 57.561 56.400 -0.009 0.000 0.862 148 E CB -0.885 28.826 29.700 0.019 0.000 0.799 148 E HN 0.282 nan 8.360 nan 0.000 0.518 149 V N -2.572 117.279 119.914 -0.103 0.000 3.649 149 V HA 0.313 4.433 4.120 0.001 0.000 0.275 149 V C 1.333 177.531 176.094 0.174 0.000 1.281 149 V CA 0.389 62.653 62.300 -0.059 0.000 1.143 149 V CB -0.568 30.984 31.823 -0.453 0.000 0.892 149 V HN 0.327 nan 8.190 nan 0.000 0.441 150 G N 1.826 110.674 108.800 0.079 0.000 2.651 150 G HA2 -0.386 3.575 3.960 0.001 0.000 0.315 150 G HA3 -0.386 3.575 3.960 0.001 0.000 0.315 150 G C 0.482 175.414 174.900 0.054 0.000 1.258 150 G CA 0.871 46.011 45.100 0.067 0.000 1.002 150 G HN 0.593 nan 8.290 nan 0.000 0.551 151 E N 0.843 121.028 120.200 -0.026 0.000 2.437 151 E HA 0.192 4.543 4.350 0.001 0.000 0.189 151 E C 0.137 176.685 176.600 -0.086 0.000 1.054 151 E CA -0.122 56.241 56.400 -0.062 0.000 0.874 151 E CB 0.075 29.702 29.700 -0.121 0.000 1.011 151 E HN 0.594 nan 8.360 nan 0.000 0.474 152 H N 2.070 121.166 119.070 0.043 0.000 2.848 152 H HA 0.046 4.602 4.556 0.001 0.000 0.341 152 H C -1.931 173.548 175.328 0.251 0.000 1.060 152 H CA -1.159 54.912 56.048 0.038 0.000 1.444 152 H CB 0.159 30.044 29.762 0.206 0.000 1.446 152 H HN 0.084 nan 8.280 nan 0.000 0.583 153 P HA 0.015 nan 4.420 nan 0.000 0.276 153 P C -0.286 176.895 177.300 -0.198 0.000 1.244 153 P CA -0.545 62.615 63.100 0.100 0.000 0.801 153 P CB 0.785 32.508 31.700 0.039 0.000 1.006 154 E N 2.649 122.567 120.200 -0.470 0.000 2.415 154 E HA 0.052 4.403 4.350 0.001 0.000 0.260 154 E C -1.700 174.552 176.600 -0.580 0.000 1.016 154 E CA -1.518 54.249 56.400 -1.055 0.000 0.924 154 E CB -0.024 29.429 29.700 -0.411 0.000 0.961 154 E HN 0.270 nan 8.360 nan 0.000 0.459 155 P HA 0.033 nan 4.420 nan 0.000 0.275 155 P C -0.634 176.469 177.300 -0.328 0.000 1.228 155 P CA -0.218 62.654 63.100 -0.379 0.000 0.786 155 P CB 1.319 32.732 31.700 -0.478 0.000 0.927 156 T N -1.775 112.603 114.554 -0.293 0.000 2.864 156 T HA 0.466 4.817 4.350 0.001 0.000 0.289 156 T C -2.234 172.208 174.700 -0.428 0.000 1.082 156 T CA -2.194 59.709 62.100 -0.329 0.000 1.009 156 T CB 1.134 69.924 68.868 -0.130 0.000 1.234 156 T HN -0.030 nan 8.240 nan 0.000 0.526 157 P HA -0.073 nan 4.420 nan 0.000 0.216 157 P C 0.851 177.978 177.300 -0.288 0.000 1.150 157 P CA 1.154 64.007 63.100 -0.413 0.000 0.843 157 P CB -0.053 31.419 31.700 -0.379 0.000 0.787 158 D N -1.494 118.775 120.400 -0.218 0.000 2.310 158 D HA -0.044 4.596 4.640 0.001 0.000 0.212 158 D C 1.732 177.915 176.300 -0.195 0.000 0.965 158 D CA 0.830 54.735 54.000 -0.159 0.000 0.879 158 D CB -0.464 40.284 40.800 -0.087 0.000 0.921 158 D HN 0.142 nan 8.370 nan 0.000 0.510 159 S N 0.637 116.164 115.700 -0.289 0.000 2.469 159 S HA -0.096 4.375 4.470 0.001 0.000 0.238 159 S C 2.072 176.297 174.600 -0.626 0.000 0.998 159 S CA 0.702 58.611 58.200 -0.486 0.000 0.957 159 S CB 0.012 62.818 63.200 -0.656 0.000 0.764 159 S HN 0.363 nan 8.310 nan 0.000 0.514 160 A N 2.567 125.117 122.820 -0.451 0.000 1.851 160 A HA -0.189 4.132 4.320 0.001 0.000 0.216 160 A C 1.890 179.317 177.584 -0.262 0.000 1.195 160 A CA 1.796 53.603 52.037 -0.383 0.000 0.622 160 A CB -0.743 18.085 19.000 -0.288 0.000 0.831 160 A HN 0.347 nan 8.150 nan 0.000 0.444 161 D N -0.571 119.722 120.400 -0.180 0.000 2.144 161 D HA -0.087 4.554 4.640 0.001 0.000 0.200 161 D C 1.973 178.240 176.300 -0.055 0.000 0.978 161 D CA 1.288 55.230 54.000 -0.096 0.000 0.833 161 D CB -0.360 40.399 40.800 -0.067 0.000 0.961 161 D HN 0.658 nan 8.370 nan 0.000 0.470 162 E N -0.527 119.635 120.200 -0.063 0.000 2.051 162 E HA -0.117 4.234 4.350 0.001 0.000 0.192 162 E C 1.653 178.379 176.600 0.210 0.000 0.991 162 E CA 1.184 57.632 56.400 0.080 0.000 0.799 162 E CB 0.060 29.865 29.700 0.174 0.000 0.748 162 E HN 0.528 nan 8.360 nan 0.000 0.449 163 W N -2.272 119.012 121.300 -0.027 0.000 2.948 163 W HA 0.218 4.879 4.660 0.001 0.000 0.171 163 W C 1.223 177.740 176.519 -0.003 0.000 0.925 163 W CA -0.196 57.148 57.345 -0.002 0.000 1.263 163 W CB -0.291 29.181 29.460 0.020 0.000 0.657 163 W HN -0.091 nan 8.180 nan 0.000 0.809 164 L N 2.262 123.200 121.223 -0.475 0.000 2.027 164 L HA -0.056 4.284 4.340 0.001 0.000 0.206 164 L C 2.979 179.714 176.870 -0.224 0.000 1.074 164 L CA 2.429 56.995 54.840 -0.456 0.000 0.745 164 L CB -0.936 40.618 42.059 -0.842 0.000 0.898 164 L HN 0.028 nan 8.230 nan 0.000 0.433 165 A N 0.378 123.074 122.820 -0.206 0.000 1.883 165 A HA -0.129 4.192 4.320 0.001 0.000 0.217 165 A C -0.103 177.519 177.584 0.064 0.000 1.186 165 A CA 1.720 53.715 52.037 -0.070 0.000 0.624 165 A CB -1.785 17.176 19.000 -0.065 0.000 0.822 165 A HN 0.286 nan 8.150 nan 0.000 0.444 166 P HA -0.098 nan 4.420 nan 0.000 0.217 166 P C 1.472 178.850 177.300 0.131 0.000 1.151 166 P CA 1.083 64.243 63.100 0.099 0.000 0.828 166 P CB -0.106 31.651 31.700 0.095 0.000 0.788 167 R N -1.789 118.813 120.500 0.170 0.000 2.075 167 R HA -0.136 4.204 4.340 0.001 0.000 0.232 167 R C 2.341 178.738 176.300 0.162 0.000 1.126 167 R CA 1.286 57.492 56.100 0.176 0.000 0.963 167 R CB -0.883 29.565 30.300 0.246 0.000 0.858 167 R HN 0.224 nan 8.270 nan 0.000 0.435 168 Y N 0.671 120.945 120.300 -0.043 0.000 2.181 168 Y HA -0.166 4.385 4.550 0.002 0.000 0.288 168 Y C 2.509 178.438 175.900 0.049 0.000 1.146 168 Y CA 1.003 59.059 58.100 -0.073 0.000 1.164 168 Y CB -0.723 37.721 38.460 -0.027 0.000 0.982 168 Y HN 0.100 nan 8.280 nan 0.000 0.515 169 A N -0.208 122.748 122.820 0.227 0.000 1.908 169 A HA -0.251 4.070 4.320 0.001 0.000 0.218 169 A C 2.129 179.785 177.584 0.119 0.000 1.181 169 A CA 1.957 54.096 52.037 0.171 0.000 0.627 169 A CB -0.669 18.410 19.000 0.132 0.000 0.818 169 A HN 0.397 nan 8.150 nan 0.000 0.445 170 E N 0.196 120.449 120.200 0.088 0.000 2.204 170 E HA -0.024 4.327 4.350 0.001 0.000 0.195 170 E C 1.561 178.186 176.600 0.042 0.000 0.990 170 E CA 1.314 57.748 56.400 0.057 0.000 0.821 170 E CB -0.327 29.400 29.700 0.045 0.000 0.750 170 E HN 0.490 nan 8.360 nan 0.000 0.477 171 A N -0.913 121.921 122.820 0.024 0.000 2.308 171 A HA 0.469 4.789 4.320 0.001 0.000 0.217 171 A C 1.530 179.215 177.584 0.169 0.000 1.216 171 A CA 0.583 52.626 52.037 0.009 0.000 0.864 171 A CB -0.370 18.516 19.000 -0.190 0.000 0.902 171 A HN 0.429 nan 8.150 nan 0.000 0.499 172 G N -2.382 106.533 108.800 0.191 0.000 2.132 172 G HA2 -0.224 3.736 3.960 0.001 0.000 0.228 172 G HA3 -0.224 3.736 3.960 0.001 0.000 0.228 172 G C -0.464 174.607 174.900 0.284 0.000 1.000 172 G CA 0.060 45.283 45.100 0.204 0.000 0.693 172 G HN 0.373 nan 8.290 nan 0.000 0.515 173 W N 0.549 121.837 121.300 -0.019 0.000 2.475 173 W HA 0.641 5.301 4.660 -0.000 0.000 0.317 173 W C 0.365 177.016 176.519 0.219 0.000 1.046 173 W CA -1.585 55.784 57.345 0.039 0.000 1.215 173 W CB 1.270 30.593 29.460 -0.227 0.000 1.335 173 W HN 0.099 nan 8.180 nan 0.000 0.471 174 K N 4.072 124.762 120.400 0.484 0.000 2.266 174 K HA 0.337 4.657 4.320 0.001 0.000 0.274 174 K C -0.740 176.126 176.600 0.443 0.000 1.090 174 K CA -0.743 55.759 56.287 0.358 0.000 0.925 174 K CB 0.378 32.997 32.500 0.198 0.000 1.225 174 K HN 0.468 nan 8.250 nan 0.000 0.458 175 L N 5.042 126.496 121.223 0.386 0.000 2.342 175 L HA 0.226 4.566 4.340 0.001 0.000 0.285 175 L C 0.485 177.396 176.870 0.068 0.000 1.095 175 L CA 0.632 55.645 54.840 0.288 0.000 0.843 175 L CB 0.764 42.866 42.059 0.070 0.000 1.201 175 L HN 0.796 nan 8.230 nan 0.000 0.445 176 A N 3.571 126.383 122.820 -0.014 0.000 2.035 176 A HA 0.217 4.538 4.320 0.001 0.000 0.208 176 A C 0.298 177.826 177.584 -0.094 0.000 1.206 176 A CA 0.415 52.416 52.037 -0.060 0.000 0.773 176 A CB -0.082 18.866 19.000 -0.088 0.000 0.878 176 A HN 0.684 nan 8.150 nan 0.000 0.469 177 D N -2.773 117.552 120.400 -0.125 0.000 2.753 177 D HA 0.491 5.132 4.640 0.001 0.000 0.224 177 D C -1.651 174.551 176.300 -0.163 0.000 1.213 177 D CA -0.220 53.697 54.000 -0.138 0.000 0.833 177 D CB 2.030 42.749 40.800 -0.135 0.000 1.607 177 D HN 0.083 nan 8.370 nan 0.000 0.463 178 C N 4.072 123.257 119.300 -0.191 0.000 2.679 178 C HA 0.779 5.239 4.460 0.001 0.000 0.354 178 C C -1.486 173.328 174.990 -0.293 0.000 1.067 178 C CA -0.393 58.478 59.018 -0.246 0.000 1.317 178 C CB -0.516 27.049 27.740 -0.290 0.000 1.843 178 C HN 0.751 nan 8.230 nan 0.000 0.459 179 R N 3.694 124.012 120.500 -0.303 0.000 2.707 179 R HA 0.624 4.965 4.340 0.001 0.000 0.272 179 R C -1.793 174.274 176.300 -0.387 0.000 1.011 179 R CA -0.629 55.264 56.100 -0.345 0.000 0.893 179 R CB 0.807 30.977 30.300 -0.216 0.000 1.233 179 R HN 0.458 nan 8.270 nan 0.000 0.464 180 Y N 1.674 121.720 120.300 -0.423 0.000 2.497 180 Y HA 0.217 4.768 4.550 0.002 0.000 0.334 180 Y C 0.395 175.991 175.900 -0.506 0.000 1.199 180 Y CA -0.157 57.556 58.100 -0.646 0.000 1.425 180 Y CB 0.689 38.243 38.460 -1.510 0.000 1.291 180 Y HN 0.284 nan 8.280 nan 0.000 0.562 181 L N 3.867 125.021 121.223 -0.115 0.000 2.295 181 L HA 0.306 4.647 4.340 0.001 0.000 0.285 181 L C 0.201 177.185 176.870 0.190 0.000 1.035 181 L CA -0.997 53.848 54.840 0.009 0.000 0.806 181 L CB 0.931 43.015 42.059 0.041 0.000 1.214 181 L HN 0.532 nan 8.230 nan 0.000 0.426 182 E N 3.444 123.798 120.200 0.256 0.000 2.418 182 E HA 0.006 4.356 4.350 0.001 0.000 0.261 182 E C -1.630 175.103 176.600 0.222 0.000 1.070 182 E CA -1.417 55.189 56.400 0.344 0.000 0.931 182 E CB 0.623 30.460 29.700 0.229 0.000 0.954 182 E HN 0.352 nan 8.360 nan 0.000 0.439 183 P HA -0.167 nan 4.420 nan 0.000 0.216 183 P C 0.728 178.102 177.300 0.124 0.000 1.150 183 P CA 1.356 64.540 63.100 0.140 0.000 0.843 183 P CB 0.329 32.085 31.700 0.093 0.000 0.787 184 E N -0.365 119.900 120.200 0.109 0.000 2.153 184 E HA -0.173 4.178 4.350 0.001 0.000 0.194 184 E C 1.893 178.550 176.600 0.095 0.000 0.988 184 E CA 1.093 57.551 56.400 0.096 0.000 0.811 184 E CB -0.676 29.072 29.700 0.080 0.000 0.746 184 E HN 0.436 nan 8.360 nan 0.000 0.466 185 E N -0.091 120.168 120.200 0.099 0.000 2.107 185 E HA -0.110 4.241 4.350 0.001 0.000 0.191 185 E C 2.024 178.675 176.600 0.084 0.000 0.982 185 E CA 0.952 57.402 56.400 0.084 0.000 0.809 185 E CB 0.073 29.818 29.700 0.074 0.000 0.756 185 E HN 0.072 nan 8.360 nan 0.000 0.459 186 V N 1.505 121.480 119.914 0.101 0.000 2.343 186 V HA -0.276 3.845 4.120 0.001 0.000 0.247 186 V C 2.364 178.527 176.094 0.114 0.000 1.051 186 V CA 1.844 64.206 62.300 0.102 0.000 1.036 186 V CB -0.723 31.177 31.823 0.127 0.000 0.654 186 V HN 0.312 nan 8.190 nan 0.000 0.451 187 A N 0.613 123.505 122.820 0.120 0.000 1.978 187 A HA -0.124 4.197 4.320 0.001 0.000 0.220 187 A C 2.357 180.011 177.584 0.116 0.000 1.170 187 A CA 1.895 54.004 52.037 0.121 0.000 0.636 187 A CB -1.115 17.952 19.000 0.112 0.000 0.810 187 A HN 0.561 nan 8.150 nan 0.000 0.448 188 G N -0.549 108.314 108.800 0.106 0.000 2.509 188 G HA2 -0.026 3.935 3.960 0.001 0.000 0.218 188 G HA3 -0.026 3.935 3.960 0.001 0.000 0.218 188 G C 1.362 176.345 174.900 0.137 0.000 1.124 188 G CA 0.769 45.933 45.100 0.107 0.000 0.776 188 G HN 0.467 nan 8.290 nan 0.000 0.547 189 L N -0.411 120.897 121.223 0.141 0.000 2.376 189 L HA 0.103 4.444 4.340 0.001 0.000 0.219 189 L C 0.932 177.985 176.870 0.305 0.000 1.133 189 L CA 0.345 55.302 54.840 0.194 0.000 0.816 189 L CB -0.335 41.749 42.059 0.042 0.000 0.933 189 L HN 0.281 nan 8.230 nan 0.000 0.449 190 E N 0.897 121.228 120.200 0.219 0.000 2.271 190 E HA -0.199 4.152 4.350 0.001 0.000 0.223 190 E C 0.265 177.015 176.600 0.250 0.000 1.223 190 E CA 0.520 57.050 56.400 0.217 0.000 0.704 190 E CB -1.475 28.351 29.700 0.210 0.000 1.194 190 E HN 0.593 nan 8.360 nan 0.000 0.375 191 T N -3.222 111.473 114.554 0.235 0.000 2.944 191 T HA 0.413 4.763 4.350 0.001 0.000 0.284 191 T C 1.410 176.251 174.700 0.235 0.000 1.010 191 T CA -0.191 62.076 62.100 0.279 0.000 1.025 191 T CB 1.815 70.892 68.868 0.348 0.000 1.079 191 T HN 0.151 nan 8.240 nan 0.000 0.516 192 S N -0.313 115.499 115.700 0.186 0.000 2.500 192 S HA -0.092 4.378 4.470 0.001 0.000 0.239 192 S C 1.204 175.774 174.600 -0.049 0.000 0.989 192 S CA 0.236 58.441 58.200 0.008 0.000 0.951 192 S CB -0.886 62.246 63.200 -0.113 0.000 0.759 192 S HN 0.852 nan 8.310 nan 0.000 0.523 193 W N 2.224 123.565 121.300 0.069 0.000 2.678 193 W HA 0.165 4.824 4.660 -0.001 0.000 0.256 193 W C 2.455 179.006 176.519 0.054 0.000 1.280 193 W CA 0.713 58.094 57.345 0.059 0.000 1.345 193 W CB -0.943 28.562 29.460 0.076 0.000 1.118 193 W HN 0.232 nan 8.180 nan 0.000 0.629 194 T N 0.115 114.810 114.554 0.235 0.000 2.684 194 T HA -0.278 4.073 4.350 0.001 0.000 0.267 194 T C 1.841 176.622 174.700 0.135 0.000 1.036 194 T CA 1.739 63.945 62.100 0.176 0.000 1.148 194 T CB -0.266 68.685 68.868 0.139 0.000 0.863 194 T HN 0.180 nan 8.240 nan 0.000 0.436 195 R N 0.861 121.402 120.500 0.069 0.000 2.081 195 R HA -0.042 4.299 4.340 0.001 0.000 0.235 195 R C 2.617 178.945 176.300 0.047 0.000 1.131 195 R CA 1.454 57.570 56.100 0.027 0.000 0.960 195 R CB -0.160 30.119 30.300 -0.035 0.000 0.856 195 R HN 0.275 nan 8.270 nan 0.000 0.436 196 R N 0.399 120.907 120.500 0.014 0.000 2.096 196 R HA -0.072 4.268 4.340 0.001 0.000 0.235 196 R C 1.978 178.303 176.300 0.042 0.000 1.127 196 R CA 1.434 57.533 56.100 -0.003 0.000 0.968 196 R CB -0.181 30.085 30.300 -0.057 0.000 0.861 196 R HN 0.298 nan 8.270 nan 0.000 0.440 197 L N -0.439 120.845 121.223 0.101 0.000 2.554 197 L HA -0.025 4.315 4.340 0.001 0.000 0.226 197 L C 2.022 178.945 176.870 0.088 0.000 1.137 197 L CA 0.420 55.303 54.840 0.071 0.000 0.863 197 L CB -0.397 41.741 42.059 0.132 0.000 0.985 197 L HN 0.325 nan 8.230 nan 0.000 0.451 198 H N 0.742 119.828 119.070 0.027 0.000 2.387 198 H HA -0.173 4.384 4.556 0.001 0.000 0.299 198 H C 2.313 177.650 175.328 0.015 0.000 1.099 198 H CA 1.732 57.795 56.048 0.025 0.000 1.315 198 H CB 0.228 30.000 29.762 0.017 0.000 1.380 198 H HN 0.338 nan 8.280 nan 0.000 0.513 199 S N -1.128 114.570 115.700 -0.004 0.000 2.593 199 S HA 0.045 4.515 4.470 0.001 0.000 0.217 199 S C 1.079 175.651 174.600 -0.046 0.000 0.966 199 S CA 0.078 58.248 58.200 -0.049 0.000 0.914 199 S CB -0.180 63.028 63.200 0.013 0.000 0.776 199 S HN 0.335 nan 8.310 nan 0.000 0.523 200 S N 1.349 117.032 115.700 -0.029 0.000 2.560 200 S HA 0.243 4.714 4.470 0.001 0.000 0.284 200 S C 0.855 175.455 174.600 0.000 0.000 1.327 200 S CA -0.505 57.712 58.200 0.028 0.000 1.055 200 S CB 0.309 63.569 63.200 0.099 0.000 0.868 200 S HN 0.353 nan 8.310 nan 0.000 0.506 201 R N 2.029 122.541 120.500 0.020 0.000 2.472 201 R HA 0.246 4.587 4.340 0.001 0.000 0.279 201 R C -0.610 175.674 176.300 -0.026 0.000 0.953 201 R CA -0.260 55.829 56.100 -0.019 0.000 1.088 201 R CB -0.226 30.062 30.300 -0.021 0.000 1.197 201 R HN 0.622 nan 8.270 nan 0.000 0.536 202 D N 0.547 120.952 120.400 0.009 0.000 2.357 202 D HA -0.003 4.638 4.640 0.001 0.000 0.242 202 D C 1.373 177.599 176.300 -0.124 0.000 1.153 202 D CA -0.040 53.937 54.000 -0.038 0.000 0.918 202 D CB 1.258 42.054 40.800 -0.007 0.000 1.181 202 D HN -0.202 nan 8.370 nan 0.000 0.435 203 R N 0.593 120.955 120.500 -0.230 0.000 2.073 203 R HA -0.035 4.306 4.340 0.001 0.000 0.234 203 R C -0.175 175.713 176.300 -0.687 0.000 1.134 203 R CA 1.478 57.288 56.100 -0.485 0.000 0.952 203 R CB -0.046 29.904 30.300 -0.584 0.000 0.850 203 R HN 0.331 nan 8.270 nan 0.000 0.433 204 F N -0.805 119.030 119.950 -0.192 0.000 2.576 204 F HA 0.323 4.851 4.527 0.003 0.000 0.313 204 F C 0.388 176.158 175.800 -0.051 0.000 1.078 204 F CA -1.116 56.790 58.000 -0.156 0.000 0.921 204 F CB 2.232 41.004 39.000 -0.381 0.000 1.232 204 F HN -0.112 nan 8.300 nan 0.000 0.459 205 D N 0.654 121.223 120.400 0.281 0.000 2.454 205 D HA 0.204 4.844 4.640 0.001 0.000 0.214 205 D C -0.367 176.090 176.300 0.262 0.000 1.088 205 D CA 0.808 54.983 54.000 0.292 0.000 0.855 205 D CB 1.438 42.462 40.800 0.373 0.000 1.025 205 D HN 0.072 nan 8.370 nan 0.000 0.502 206 V N 1.660 121.718 119.914 0.240 0.000 2.760 206 V HA 0.339 4.459 4.120 0.001 0.000 0.309 206 V C -1.037 175.141 176.094 0.141 0.000 1.077 206 V CA -0.932 61.468 62.300 0.166 0.000 0.910 206 V CB 2.983 34.875 31.823 0.114 0.000 1.008 206 V HN -0.095 nan 8.190 nan 0.000 0.424 207 L N 4.177 125.434 121.223 0.057 0.000 2.305 207 L HA 0.896 5.237 4.340 0.001 0.000 0.284 207 L C 0.219 177.031 176.870 -0.095 0.000 1.013 207 L CA -0.153 54.636 54.840 -0.085 0.000 0.819 207 L CB 1.355 43.302 42.059 -0.186 0.000 1.227 207 L HN 0.797 nan 8.230 nan 0.000 0.417 208 A N 5.607 128.351 122.820 -0.127 0.000 2.260 208 A HA 0.687 5.007 4.320 0.001 0.000 0.308 208 A C -1.146 176.374 177.584 -0.107 0.000 1.254 208 A CA -0.422 51.561 52.037 -0.091 0.000 0.874 208 A CB 0.205 19.152 19.000 -0.088 0.000 1.153 208 A HN 0.568 nan 8.150 nan 0.000 0.527 209 L N 3.025 124.230 121.223 -0.030 0.000 2.287 209 L HA 0.624 4.964 4.340 0.001 0.000 0.287 209 L C 0.699 177.621 176.870 0.086 0.000 1.022 209 L CA 0.328 55.175 54.840 0.012 0.000 0.814 209 L CB 1.654 43.749 42.059 0.059 0.000 1.217 209 L HN 0.840 nan 8.230 nan 0.000 0.420 210 T N -0.437 114.044 114.554 -0.122 0.000 2.906 210 T HA 1.007 5.357 4.350 0.001 0.000 0.295 210 T C -0.094 174.138 174.700 -0.779 0.000 1.075 210 T CA -0.240 61.580 62.100 -0.467 0.000 1.005 210 T CB 2.386 71.073 68.868 -0.301 0.000 1.136 210 T HN 0.860 nan 8.240 nan 0.000 0.498 211 G N 0.594 108.591 108.800 -1.338 0.000 2.399 211 G HA2 0.558 4.518 3.960 0.001 0.000 0.256 211 G HA3 0.558 4.518 3.960 0.001 0.000 0.256 211 G C -0.881 173.624 174.900 -0.657 0.000 1.236 211 G CA -0.089 44.517 45.100 -0.824 0.000 0.914 211 G HN 1.541 nan 8.290 nan 0.000 0.482 212 T N -1.503 113.002 114.554 -0.082 0.000 2.903 212 T HA 0.659 5.009 4.350 0.001 0.000 0.299 212 T C -0.541 174.270 174.700 0.185 0.000 1.093 212 T CA -0.752 61.379 62.100 0.051 0.000 1.002 212 T CB 1.900 70.767 68.868 -0.001 0.000 1.127 212 T HN 0.617 nan 8.240 nan 0.000 0.488 213 I N 2.523 123.102 120.570 0.015 0.000 2.452 213 I HA 0.388 4.558 4.170 0.001 0.000 0.287 213 I C 0.543 176.635 176.117 -0.041 0.000 1.079 213 I CA 0.064 61.277 61.300 -0.144 0.000 1.387 213 I CB 0.778 38.608 38.000 -0.283 0.000 1.404 213 I HN 0.884 nan 8.210 nan 0.000 0.522 214 S N 8.215 123.918 115.700 0.004 0.000 2.312 214 S HA 0.501 4.972 4.470 0.001 0.000 0.173 214 S C -2.346 172.281 174.600 0.045 0.000 1.488 214 S CA -0.916 57.304 58.200 0.034 0.000 1.239 214 S CB 0.448 63.687 63.200 0.065 0.000 1.215 214 S HN 0.330 nan 8.310 nan 0.000 0.438 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.121 63.100 0.035 0.000 0.800 215 P CB 0.000 31.710 31.700 0.016 0.000 0.726