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 3dnf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVDIIIAEHA GFCFGVKRAV KLAEESLKES QGKVYTLGPI IHNPQEVNRL DATA SEQUENCE KNLGVFPSQG EEFKEGDTVI IRSHGIPPEK EEALRKKGLK VIDATCPYVK DATA SEQUENCE AVHEAVcQLT REGYFVVLVG EKNHPEVIGT LGYLRAcNGK GIVVETLEDI DATA SEQUENCE GEALKHERVG IVAQTTQNEE FFKEVVGEIA LWVKEVKVIN TICNATSLRQ DATA SEQUENCE ESVKKLAPEV DVMIIIGGKN SGNTRRLYYI SKELNPNTYH IETAEELQPE DATA SEQUENCE WFRGVKRVGI SAGASTPDWI IEQVKSRIQE IC 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.034 0.000 1.302 2 V N -2.418 117.490 119.914 -0.009 0.000 3.119 2 V HA 0.718 4.839 4.120 0.002 0.000 0.309 2 V C -1.314 174.783 176.094 0.005 0.000 1.304 2 V CA -0.573 61.732 62.300 0.009 0.000 1.057 2 V CB 1.661 33.503 31.823 0.031 0.000 1.150 2 V HN 0.826 nan 8.190 nan 0.000 0.474 3 D N 0.895 121.306 120.400 0.018 0.000 2.313 3 D HA 0.575 5.217 4.640 0.002 0.000 0.239 3 D C -0.958 175.355 176.300 0.021 0.000 1.142 3 D CA 0.036 54.046 54.000 0.016 0.000 0.847 3 D CB 0.853 41.665 40.800 0.019 0.000 1.082 3 D HN 0.509 nan 8.370 nan 0.000 0.480 4 I N 4.308 124.883 120.570 0.009 0.000 2.339 4 I HA 0.388 4.559 4.170 0.002 0.000 0.290 4 I C 0.182 176.306 176.117 0.012 0.000 0.994 4 I CA -0.721 60.586 61.300 0.012 0.000 1.191 4 I CB 1.684 39.679 38.000 -0.009 0.000 1.343 4 I HN 0.249 nan 8.210 nan 0.000 0.458 5 I N 6.990 127.573 120.570 0.022 0.000 2.382 5 I HA 0.492 4.663 4.170 0.002 0.000 0.286 5 I C -0.690 175.436 176.117 0.015 0.000 1.002 5 I CA -0.560 60.748 61.300 0.014 0.000 1.135 5 I CB 0.747 38.756 38.000 0.014 0.000 1.288 5 I HN 0.474 nan 8.210 nan 0.000 0.448 6 I N 8.050 128.622 120.570 0.003 0.000 2.396 6 I HA 0.287 4.458 4.170 0.002 0.000 0.289 6 I C 0.915 177.027 176.117 -0.007 0.000 1.056 6 I CA -0.180 61.119 61.300 -0.001 0.000 1.365 6 I CB 1.167 39.159 38.000 -0.013 0.000 1.407 6 I HN 0.658 nan 8.210 nan 0.000 0.509 7 A N 6.244 129.067 122.820 0.004 0.000 2.531 7 A HA 0.030 4.351 4.320 0.002 0.000 0.236 7 A C 0.479 178.046 177.584 -0.028 0.000 1.062 7 A CA -0.132 51.906 52.037 0.002 0.000 0.760 7 A CB 0.088 19.105 19.000 0.028 0.000 0.995 7 A HN 0.787 nan 8.150 nan 0.000 0.501 8 E N 0.883 121.041 120.200 -0.071 0.000 2.452 8 E HA 0.048 4.400 4.350 0.002 0.000 0.261 8 E C -0.088 176.395 176.600 -0.195 0.000 0.987 8 E CA 0.299 56.562 56.400 -0.228 0.000 0.926 8 E CB -0.001 29.505 29.700 -0.323 0.000 0.934 8 E HN 0.822 nan 8.360 nan 0.000 0.452 9 H N -0.792 118.299 119.070 0.035 0.000 3.415 9 H HA -0.193 4.365 4.556 0.002 0.000 0.213 9 H C -0.092 175.263 175.328 0.045 0.000 1.091 9 H CA 0.655 56.731 56.048 0.048 0.000 1.182 9 H CB -2.118 27.672 29.762 0.047 0.000 1.160 9 H HN 0.535 nan 8.280 nan 0.000 0.319 10 A N 1.401 124.273 122.820 0.086 0.000 2.567 10 A HA 0.428 4.749 4.320 0.002 0.000 0.240 10 A C 1.545 179.155 177.584 0.043 0.000 1.053 10 A CA 1.879 53.949 52.037 0.056 0.000 0.755 10 A CB -0.078 18.930 19.000 0.014 0.000 0.978 10 A HN 1.477 nan 8.150 nan 0.000 0.507 11 G N 1.563 110.394 108.800 0.052 0.000 2.484 11 G HA2 -0.021 3.940 3.960 0.002 0.000 0.225 11 G HA3 -0.021 3.940 3.960 0.002 0.000 0.225 11 G C -0.225 174.785 174.900 0.184 0.000 1.250 11 G CA -0.299 44.817 45.100 0.027 0.000 0.926 11 G HN 1.003 nan 8.290 nan 0.000 0.581 12 F N 2.286 122.256 119.950 0.033 0.000 2.607 12 F HA 0.390 4.918 4.527 0.002 0.000 0.374 12 F C 2.099 177.940 175.800 0.069 0.000 1.104 12 F CA -0.747 57.275 58.000 0.037 0.000 1.296 12 F CB -0.691 38.319 39.000 0.018 0.000 1.085 12 F HN 0.856 nan 8.300 nan 0.000 0.584 13 C N 3.112 122.565 119.300 0.256 0.000 2.633 13 C HA 0.180 4.642 4.460 0.002 0.000 0.345 13 C C 2.037 177.159 174.990 0.221 0.000 1.384 13 C CA -1.068 58.081 59.018 0.218 0.000 2.418 13 C CB -0.715 27.124 27.740 0.165 0.000 2.425 13 C HN 0.887 nan 8.230 nan 0.000 0.705 14 F N 2.137 122.161 119.950 0.124 0.000 2.063 14 F HA 0.014 4.542 4.527 0.002 0.000 0.298 14 F C 2.200 178.013 175.800 0.022 0.000 1.109 14 F CA 2.664 60.720 58.000 0.093 0.000 1.212 14 F CB -0.927 38.150 39.000 0.128 0.000 0.973 14 F HN 0.740 nan 8.300 nan 0.000 0.480 15 G N -0.244 108.485 108.800 -0.118 0.000 2.418 15 G HA2 -0.192 3.769 3.960 0.002 0.000 0.217 15 G HA3 -0.192 3.769 3.960 0.002 0.000 0.217 15 G C 1.707 176.435 174.900 -0.288 0.000 1.158 15 G CA 1.144 46.069 45.100 -0.291 0.000 0.771 15 G HN 0.390 nan 8.290 nan 0.000 0.545 16 V N 0.444 120.231 119.914 -0.212 0.000 2.379 16 V HA -0.087 4.034 4.120 0.002 0.000 0.245 16 V C 2.754 178.675 176.094 -0.289 0.000 1.044 16 V CA 1.884 63.990 62.300 -0.323 0.000 1.036 16 V CB -0.325 31.209 31.823 -0.482 0.000 0.664 16 V HN 0.309 nan 8.190 nan 0.000 0.453 17 K N -0.031 120.301 120.400 -0.112 0.000 2.044 17 K HA -0.259 4.062 4.320 0.002 0.000 0.210 17 K C 2.390 178.921 176.600 -0.114 0.000 1.049 17 K CA 2.017 58.329 56.287 0.041 0.000 0.927 17 K CB -0.277 32.271 32.500 0.080 0.000 0.713 17 K HN 0.325 nan 8.250 nan 0.000 0.443 18 R N 0.690 121.005 120.500 -0.309 0.000 2.073 18 R HA -0.141 4.200 4.340 0.002 0.000 0.234 18 R C 2.220 178.386 176.300 -0.224 0.000 1.134 18 R CA 1.487 57.380 56.100 -0.345 0.000 0.952 18 R CB -0.273 29.646 30.300 -0.635 0.000 0.850 18 R HN 0.188 nan 8.270 nan 0.000 0.433 19 A N 0.451 123.134 122.820 -0.229 0.000 1.908 19 A HA -0.123 4.198 4.320 0.002 0.000 0.218 19 A C 2.302 179.811 177.584 -0.124 0.000 1.181 19 A CA 1.752 53.684 52.037 -0.175 0.000 0.627 19 A CB -0.673 18.207 19.000 -0.198 0.000 0.818 19 A HN 0.247 nan 8.150 nan 0.000 0.445 20 V N 0.081 119.930 119.914 -0.109 0.000 2.295 20 V HA -0.287 3.835 4.120 0.002 0.000 0.246 20 V C 2.558 178.641 176.094 -0.018 0.000 1.049 20 V CA 2.494 64.775 62.300 -0.032 0.000 1.024 20 V CB -0.643 31.221 31.823 0.067 0.000 0.648 20 V HN 0.701 nan 8.190 nan 0.000 0.447 21 K N -0.222 120.161 120.400 -0.028 0.000 2.057 21 K HA -0.134 4.187 4.320 0.002 0.000 0.207 21 K C 2.121 178.697 176.600 -0.040 0.000 1.049 21 K CA 1.480 57.751 56.287 -0.026 0.000 0.931 21 K CB -0.213 32.265 32.500 -0.037 0.000 0.714 21 K HN 0.374 nan 8.250 nan 0.000 0.440 22 L N 0.287 121.473 121.223 -0.060 0.000 2.083 22 L HA -0.158 4.184 4.340 0.002 0.000 0.209 22 L C 2.577 179.421 176.870 -0.044 0.000 1.083 22 L CA 1.151 55.957 54.840 -0.055 0.000 0.752 22 L CB -0.522 41.494 42.059 -0.072 0.000 0.899 22 L HN 0.309 nan 8.230 nan 0.000 0.433 23 A N 0.031 122.822 122.820 -0.047 0.000 1.877 23 A HA -0.218 4.103 4.320 0.002 0.000 0.216 23 A C 2.157 179.719 177.584 -0.036 0.000 1.186 23 A CA 1.655 53.668 52.037 -0.039 0.000 0.620 23 A CB -0.422 18.553 19.000 -0.041 0.000 0.822 23 A HN 0.430 nan 8.150 nan 0.000 0.443 24 E N -0.315 119.865 120.200 -0.033 0.000 2.077 24 E HA -0.195 4.156 4.350 0.002 0.000 0.193 24 E C 2.013 178.595 176.600 -0.030 0.000 0.989 24 E CA 1.337 57.717 56.400 -0.034 0.000 0.800 24 E CB -0.189 29.496 29.700 -0.025 0.000 0.746 24 E HN 0.721 nan 8.360 nan 0.000 0.452 25 E N 0.484 120.669 120.200 -0.026 0.000 2.153 25 E HA -0.163 4.188 4.350 0.002 0.000 0.194 25 E C 2.191 178.780 176.600 -0.019 0.000 0.988 25 E CA 1.279 57.666 56.400 -0.022 0.000 0.811 25 E CB -0.061 29.626 29.700 -0.021 0.000 0.746 25 E HN 0.197 nan 8.360 nan 0.000 0.466 26 S N 0.835 116.523 115.700 -0.021 0.000 2.442 26 S HA -0.113 4.358 4.470 0.002 0.000 0.236 26 S C 1.982 176.576 174.600 -0.010 0.000 1.007 26 S CA 0.557 58.748 58.200 -0.014 0.000 0.965 26 S CB -0.402 62.791 63.200 -0.013 0.000 0.773 26 S HN 0.187 nan 8.310 nan 0.000 0.504 27 L N 0.552 121.765 121.223 -0.016 0.000 2.127 27 L HA -0.038 4.303 4.340 0.002 0.000 0.211 27 L C 2.506 179.371 176.870 -0.009 0.000 1.089 27 L CA 1.369 56.200 54.840 -0.014 0.000 0.757 27 L CB -0.399 41.643 42.059 -0.028 0.000 0.899 27 L HN 0.306 nan 8.230 nan 0.000 0.434 28 K N -0.005 120.389 120.400 -0.010 0.000 2.487 28 K HA -0.087 4.234 4.320 0.002 0.000 0.192 28 K C 1.156 177.754 176.600 -0.003 0.000 1.027 28 K CA 0.717 56.999 56.287 -0.007 0.000 1.054 28 K CB 0.196 32.690 32.500 -0.009 0.000 0.824 28 K HN 0.500 nan 8.250 nan 0.000 0.510 29 E N -1.272 118.927 120.200 -0.002 0.000 2.641 29 E HA 0.131 4.482 4.350 0.002 0.000 0.224 29 E C -0.485 176.119 176.600 0.006 0.000 0.951 29 E CA -0.251 56.150 56.400 0.001 0.000 1.102 29 E CB 0.800 30.500 29.700 -0.001 0.000 1.091 29 E HN -0.179 nan 8.360 nan 0.000 0.507 30 S N 1.889 117.594 115.700 0.009 0.000 2.410 30 S HA 0.153 4.625 4.470 0.002 0.000 0.304 30 S C 0.558 175.171 174.600 0.021 0.000 1.095 30 S CA -0.486 57.725 58.200 0.017 0.000 1.089 30 S CB 1.344 64.558 63.200 0.022 0.000 0.968 30 S HN 0.215 nan 8.310 nan 0.000 0.480 31 Q N 1.926 121.739 119.800 0.022 0.000 2.297 31 Q HA 0.049 4.390 4.340 0.002 0.000 0.204 31 Q C 1.268 177.287 176.000 0.031 0.000 0.962 31 Q CA 0.531 56.348 55.803 0.023 0.000 0.879 31 Q CB 0.121 28.870 28.738 0.020 0.000 0.947 31 Q HN 0.760 nan 8.270 nan 0.000 0.462 32 G N 0.732 109.557 108.800 0.042 0.000 2.671 32 G HA2 0.312 4.273 3.960 0.002 0.000 0.275 32 G HA3 0.312 4.273 3.960 0.002 0.000 0.275 32 G C -1.088 173.849 174.900 0.063 0.000 1.368 32 G CA -0.666 44.468 45.100 0.058 0.000 1.044 32 G HN -0.041 nan 8.290 nan 0.000 0.543 33 K N -0.593 119.856 120.400 0.081 0.000 2.298 33 K HA 0.411 4.733 4.320 0.002 0.000 0.280 33 K C -0.574 176.051 176.600 0.042 0.000 1.032 33 K CA -0.383 55.919 56.287 0.026 0.000 0.958 33 K CB 0.939 33.404 32.500 -0.060 0.000 0.978 33 K HN 0.090 nan 8.250 nan 0.000 0.472 34 V N 5.632 125.549 119.914 0.006 0.000 2.383 34 V HA 0.257 4.379 4.120 0.002 0.000 0.275 34 V C -0.904 175.172 176.094 -0.030 0.000 1.036 34 V CA -0.445 61.876 62.300 0.035 0.000 0.889 34 V CB 0.134 31.972 31.823 0.025 0.000 0.985 34 V HN 0.639 nan 8.190 nan 0.000 0.459 35 Y N 1.799 122.179 120.300 0.133 0.000 2.485 35 Y HA 0.582 5.134 4.550 0.002 0.000 0.345 35 Y C 0.738 176.669 175.900 0.051 0.000 0.998 35 Y CA -0.867 57.325 58.100 0.154 0.000 1.059 35 Y CB 2.225 40.797 38.460 0.187 0.000 1.234 35 Y HN 0.681 nan 8.280 nan 0.000 0.461 36 T N -0.253 114.441 114.554 0.232 0.000 2.907 36 T HA 0.474 4.825 4.350 0.002 0.000 0.284 36 T C -0.548 174.242 174.700 0.150 0.000 1.004 36 T CA -0.846 61.324 62.100 0.117 0.000 1.063 36 T CB 0.890 69.793 68.868 0.060 0.000 0.992 36 T HN 0.429 nan 8.240 nan 0.000 0.483 37 L N 3.561 124.822 121.223 0.064 0.000 2.448 37 L HA 0.503 4.844 4.340 0.002 0.000 0.278 37 L C 1.249 178.185 176.870 0.111 0.000 1.201 37 L CA 1.212 56.103 54.840 0.085 0.000 1.036 37 L CB -0.920 41.153 42.059 0.023 0.000 1.325 37 L HN 1.310 nan 8.230 nan 0.000 0.441 38 G N 3.779 112.673 108.800 0.158 0.000 2.795 38 G HA2 -0.159 3.802 3.960 0.002 0.000 0.664 38 G HA3 -0.159 3.802 3.960 0.002 0.000 0.664 38 G C -2.895 172.083 174.900 0.130 0.000 1.381 38 G CA -1.021 44.168 45.100 0.148 0.000 0.853 38 G HN 0.395 nan 8.290 nan 0.000 0.545 39 P HA 0.191 nan 4.420 nan 0.000 0.268 39 P C 1.133 178.471 177.300 0.063 0.000 1.204 39 P CA -0.146 63.029 63.100 0.125 0.000 0.768 39 P CB 1.022 32.827 31.700 0.176 0.000 0.842 40 I N 2.690 123.274 120.570 0.022 0.000 2.493 40 I HA -0.070 4.102 4.170 0.002 0.000 0.254 40 I C 0.818 176.861 176.117 -0.123 0.000 1.160 40 I CA 1.300 62.564 61.300 -0.061 0.000 1.445 40 I CB 0.160 38.121 38.000 -0.064 0.000 1.086 40 I HN 0.236 nan 8.210 nan 0.000 0.433 41 I N -1.079 119.451 120.570 -0.068 0.000 3.093 41 I HA 0.207 4.378 4.170 0.002 0.000 0.308 41 I C -0.873 175.282 176.117 0.063 0.000 1.303 41 I CA -0.634 60.599 61.300 -0.113 0.000 0.975 41 I CB 1.622 39.517 38.000 -0.175 0.000 1.286 41 I HN -0.082 nan 8.210 nan 0.000 0.459 42 H N 3.824 122.919 119.070 0.042 0.000 2.923 42 H HA 0.346 4.904 4.556 0.004 0.000 0.251 42 H C -0.391 174.983 175.328 0.077 0.000 1.741 42 H CA -0.105 55.979 56.048 0.061 0.000 1.387 42 H CB -0.453 29.345 29.762 0.060 0.000 1.740 42 H HN 0.228 nan 8.280 nan 0.000 0.544 43 N N 2.648 121.472 118.700 0.207 0.000 2.629 43 N HA 0.123 4.864 4.740 0.002 0.000 0.277 43 N C -2.374 173.232 175.510 0.159 0.000 1.188 43 N CA -1.480 51.670 53.050 0.168 0.000 0.835 43 N CB 1.924 40.521 38.487 0.184 0.000 1.420 43 N HN 0.031 nan 8.380 nan 0.000 0.542 44 P HA -0.125 nan 4.420 nan 0.000 0.216 44 P C 1.080 178.467 177.300 0.146 0.000 1.150 44 P CA 1.403 64.574 63.100 0.118 0.000 0.843 44 P CB 0.541 32.295 31.700 0.089 0.000 0.787 45 Q N -0.836 119.072 119.800 0.180 0.000 2.079 45 Q HA -0.200 4.142 4.340 0.002 0.000 0.200 45 Q C 2.230 178.462 176.000 0.386 0.000 0.974 45 Q CA 1.258 57.230 55.803 0.281 0.000 0.840 45 Q CB -0.331 28.608 28.738 0.336 0.000 0.898 45 Q HN 0.234 nan 8.270 nan 0.000 0.430 46 E N 0.428 120.850 120.200 0.370 0.000 2.047 46 E HA -0.137 4.215 4.350 0.002 0.000 0.191 46 E C 1.885 178.622 176.600 0.228 0.000 0.987 46 E CA 1.041 57.684 56.400 0.404 0.000 0.799 46 E CB -0.111 29.834 29.700 0.408 0.000 0.752 46 E HN 0.073 nan 8.360 nan 0.000 0.449 47 V N 1.277 121.293 119.914 0.169 0.000 2.332 47 V HA -0.294 3.828 4.120 0.002 0.000 0.248 47 V C 2.298 178.427 176.094 0.059 0.000 1.055 47 V CA 2.096 64.458 62.300 0.102 0.000 1.038 47 V CB -0.946 30.942 31.823 0.109 0.000 0.651 47 V HN 0.397 nan 8.190 nan 0.000 0.450 48 N N 0.277 119.024 118.700 0.077 0.000 2.120 48 N HA -0.218 4.523 4.740 0.002 0.000 0.188 48 N C 2.026 177.517 175.510 -0.032 0.000 1.024 48 N CA 1.628 54.696 53.050 0.030 0.000 0.852 48 N CB -0.269 38.250 38.487 0.053 0.000 1.003 48 N HN 0.381 nan 8.380 nan 0.000 0.424 49 R N 0.073 120.562 120.500 -0.019 0.000 2.083 49 R HA -0.079 4.262 4.340 0.002 0.000 0.237 49 R C 2.026 178.248 176.300 -0.130 0.000 1.137 49 R CA 1.301 57.320 56.100 -0.136 0.000 0.951 49 R CB -0.333 29.852 30.300 -0.193 0.000 0.851 49 R HN 0.305 nan 8.270 nan 0.000 0.434 50 L N 0.658 121.835 121.223 -0.077 0.000 2.109 50 L HA -0.127 4.215 4.340 0.002 0.000 0.207 50 L C 2.713 179.441 176.870 -0.237 0.000 1.086 50 L CA 1.360 56.129 54.840 -0.118 0.000 0.760 50 L CB -0.369 41.654 42.059 -0.061 0.000 0.910 50 L HN 0.230 nan 8.230 nan 0.000 0.437 51 K N 0.224 120.481 120.400 -0.238 0.000 2.063 51 K HA -0.214 4.107 4.320 0.002 0.000 0.208 51 K C 1.877 178.220 176.600 -0.429 0.000 1.048 51 K CA 1.664 57.698 56.287 -0.421 0.000 0.928 51 K CB 0.012 32.396 32.500 -0.193 0.000 0.713 51 K HN 0.259 nan 8.250 nan 0.000 0.442 52 N N 0.841 119.398 118.700 -0.237 0.000 2.289 52 N HA -0.137 4.604 4.740 0.002 0.000 0.184 52 N C 1.600 176.996 175.510 -0.191 0.000 1.016 52 N CA 0.942 53.884 53.050 -0.179 0.000 0.872 52 N CB -0.091 38.312 38.487 -0.139 0.000 0.973 52 N HN 0.264 nan 8.380 nan 0.000 0.433 53 L N -0.885 120.206 121.223 -0.219 0.000 2.395 53 L HA 0.089 4.431 4.340 0.002 0.000 0.218 53 L C 1.238 177.981 176.870 -0.211 0.000 1.130 53 L CA 0.608 55.338 54.840 -0.184 0.000 0.826 53 L CB -0.191 41.774 42.059 -0.157 0.000 0.941 53 L HN 0.266 nan 8.230 nan 0.000 0.451 54 G N -0.267 108.300 108.800 -0.388 0.000 2.154 54 G HA2 -0.200 3.761 3.960 0.002 0.000 0.186 54 G HA3 -0.200 3.761 3.960 0.002 0.000 0.186 54 G C -0.002 174.580 174.900 -0.530 0.000 1.000 54 G CA -0.261 44.570 45.100 -0.449 0.000 0.664 54 G HN 0.047 nan 8.290 nan 0.000 0.513 55 V N 1.766 121.352 119.914 -0.546 0.000 2.304 55 V HA 0.619 4.740 4.120 0.002 0.000 0.269 55 V C -0.084 175.771 176.094 -0.398 0.000 1.036 55 V CA -0.525 61.581 62.300 -0.324 0.000 0.840 55 V CB 0.259 31.986 31.823 -0.161 0.000 1.036 55 V HN 0.233 nan 8.190 nan 0.000 0.466 56 F N 6.742 126.621 119.950 -0.119 0.000 2.421 56 F HA 0.512 5.040 4.527 0.002 0.000 0.337 56 F C -1.930 173.923 175.800 0.089 0.000 1.105 56 F CA -2.879 55.080 58.000 -0.069 0.000 1.049 56 F CB 1.626 40.487 39.000 -0.231 0.000 1.139 56 F HN 0.282 nan 8.300 nan 0.000 0.479 57 P HA 0.082 nan 4.420 nan 0.000 0.281 57 P C -0.443 177.069 177.300 0.353 0.000 1.286 57 P CA -0.319 62.940 63.100 0.264 0.000 0.772 57 P CB 0.936 32.746 31.700 0.184 0.000 0.862 58 S N 2.745 118.688 115.700 0.406 0.000 2.568 58 S HA -0.009 4.463 4.470 0.002 0.000 0.282 58 S C 1.155 175.871 174.600 0.193 0.000 1.338 58 S CA 0.006 58.418 58.200 0.353 0.000 1.045 58 S CB 0.677 64.107 63.200 0.383 0.000 0.873 58 S HN 0.629 nan 8.310 nan 0.000 0.516 59 Q N 2.273 122.134 119.800 0.101 0.000 2.378 59 Q HA 0.451 4.792 4.340 0.002 0.000 0.229 59 Q C 0.827 176.824 176.000 -0.005 0.000 0.882 59 Q CA 0.190 56.025 55.803 0.055 0.000 0.936 59 Q CB 0.253 29.020 28.738 0.048 0.000 1.092 59 Q HN 0.817 nan 8.270 nan 0.000 0.535 60 G N 0.862 109.610 108.800 -0.088 0.000 3.453 60 G HA2 0.149 4.110 3.960 0.002 0.000 0.165 60 G HA3 0.149 4.110 3.960 0.002 0.000 0.165 60 G C -1.019 173.682 174.900 -0.331 0.000 1.220 60 G CA -0.062 44.951 45.100 -0.144 0.000 1.305 60 G HN 0.044 nan 8.290 nan 0.000 0.695 61 E N 0.955 120.875 120.200 -0.467 0.000 3.385 61 E HA 0.204 4.555 4.350 0.002 0.000 0.206 61 E C 1.347 177.408 176.600 -0.898 0.000 0.997 61 E CA 0.176 56.110 56.400 -0.777 0.000 1.278 61 E CB 0.176 29.665 29.700 -0.352 0.000 1.165 61 E HN 0.490 nan 8.360 nan 0.000 0.452 62 E N 0.232 119.889 120.200 -0.906 0.000 2.358 62 E HA -0.067 4.284 4.350 0.002 0.000 0.195 62 E C 0.187 176.468 176.600 -0.532 0.000 1.010 62 E CA -0.016 56.053 56.400 -0.552 0.000 0.856 62 E CB -0.565 28.951 29.700 -0.307 0.000 0.795 62 E HN 0.291 nan 8.360 nan 0.000 0.504 63 F N 3.184 122.879 119.950 -0.426 0.000 2.553 63 F HA 0.299 4.828 4.527 0.002 0.000 0.356 63 F C 0.691 176.412 175.800 -0.132 0.000 1.142 63 F CA -0.976 56.800 58.000 -0.373 0.000 1.322 63 F CB 0.193 38.870 39.000 -0.540 0.000 1.126 63 F HN -0.158 nan 8.300 nan 0.000 0.599 64 K N 0.733 121.237 120.400 0.173 0.000 2.352 64 K HA 0.381 4.703 4.320 0.002 0.000 0.240 64 K C -0.784 175.884 176.600 0.114 0.000 1.017 64 K CA -0.977 55.375 56.287 0.108 0.000 0.851 64 K CB 1.557 34.094 32.500 0.061 0.000 1.261 64 K HN 0.799 nan 8.250 nan 0.000 0.451 65 E N -0.193 120.052 120.200 0.075 0.000 2.608 65 E HA -0.054 4.298 4.350 0.002 0.000 0.259 65 E C 0.526 177.163 176.600 0.061 0.000 0.951 65 E CA 1.864 58.300 56.400 0.060 0.000 0.945 65 E CB -0.222 29.502 29.700 0.040 0.000 0.916 65 E HN 0.850 nan 8.360 nan 0.000 0.477 66 G N 3.928 112.761 108.800 0.054 0.000 2.217 66 G HA2 -0.229 3.732 3.960 0.002 0.000 0.246 66 G HA3 -0.229 3.732 3.960 0.002 0.000 0.246 66 G C -0.052 174.889 174.900 0.069 0.000 0.990 66 G CA 0.203 45.333 45.100 0.051 0.000 0.627 66 G HN 0.652 nan 8.290 nan 0.000 0.522 67 D N 0.927 121.390 120.400 0.104 0.000 2.360 67 D HA 0.523 5.164 4.640 0.002 0.000 0.242 67 D C 0.502 176.864 176.300 0.103 0.000 1.184 67 D CA 0.639 54.732 54.000 0.155 0.000 0.930 67 D CB 0.787 41.767 40.800 0.300 0.000 1.161 67 D HN 0.082 nan 8.370 nan 0.000 0.447 68 T N 0.541 115.170 114.554 0.125 0.000 2.795 68 T HA 0.453 4.804 4.350 0.002 0.000 0.282 68 T C -0.254 174.477 174.700 0.051 0.000 0.980 68 T CA -0.568 61.566 62.100 0.057 0.000 1.012 68 T CB 1.137 70.034 68.868 0.048 0.000 0.936 68 T HN -0.040 nan 8.240 nan 0.000 0.457 69 V N 4.760 124.628 119.914 -0.076 0.000 2.540 69 V HA 0.503 4.625 4.120 0.002 0.000 0.302 69 V C -0.339 175.698 176.094 -0.095 0.000 1.035 69 V CA -0.845 61.359 62.300 -0.161 0.000 0.873 69 V CB 1.709 33.235 31.823 -0.495 0.000 0.992 69 V HN 0.780 nan 8.190 nan 0.000 0.428 70 I N 5.550 126.089 120.570 -0.052 0.000 2.330 70 I HA 0.409 4.580 4.170 0.002 0.000 0.289 70 I C 0.002 176.082 176.117 -0.061 0.000 1.001 70 I CA -0.222 61.050 61.300 -0.048 0.000 1.193 70 I CB 1.263 39.244 38.000 -0.032 0.000 1.345 70 I HN 0.418 nan 8.210 nan 0.000 0.461 71 I N 6.475 127.008 120.570 -0.062 0.000 2.556 71 I HA 0.144 4.315 4.170 0.002 0.000 0.284 71 I C 0.947 176.999 176.117 -0.109 0.000 1.114 71 I CA -0.179 61.086 61.300 -0.059 0.000 1.418 71 I CB 0.240 38.228 38.000 -0.019 0.000 1.394 71 I HN 0.555 nan 8.210 nan 0.000 0.552 72 R N 3.240 123.625 120.500 -0.192 0.000 2.774 72 R HA 0.026 4.368 4.340 0.002 0.000 0.269 72 R C 1.578 177.690 176.300 -0.313 0.000 1.068 72 R CA 0.210 56.109 56.100 -0.335 0.000 1.180 72 R CB 0.434 30.343 30.300 -0.653 0.000 1.077 72 R HN 0.810 nan 8.270 nan 0.000 0.513 73 S N 0.428 115.957 115.700 -0.286 0.000 2.440 73 S HA -0.214 4.258 4.470 0.002 0.000 0.238 73 S C 1.647 176.199 174.600 -0.080 0.000 1.010 73 S CA 1.729 59.822 58.200 -0.177 0.000 0.972 73 S CB -0.514 62.586 63.200 -0.167 0.000 0.774 73 S HN 0.860 nan 8.310 nan 0.000 0.501 74 H N 0.907 119.979 119.070 0.004 0.000 2.547 74 H HA 0.489 5.046 4.556 0.003 0.000 0.272 74 H C 1.182 176.566 175.328 0.094 0.000 0.989 74 H CA -0.233 55.852 56.048 0.062 0.000 1.214 74 H CB -1.099 28.734 29.762 0.119 0.000 1.389 74 H HN 0.651 nan 8.280 nan 0.000 0.577 75 G N 0.413 109.359 108.800 0.244 0.000 2.828 75 G HA2 -0.125 3.837 3.960 0.002 0.000 0.463 75 G HA3 -0.125 3.837 3.960 0.002 0.000 0.463 75 G C -0.359 174.759 174.900 0.363 0.000 1.394 75 G CA -0.195 45.082 45.100 0.295 0.000 0.862 75 G HN 1.050 nan 8.290 nan 0.000 0.540 76 I N -3.397 117.347 120.570 0.290 0.000 3.102 76 I HA 0.733 4.905 4.170 0.002 0.000 0.310 76 I C -2.838 173.368 176.117 0.149 0.000 1.246 76 I CA -2.968 58.451 61.300 0.198 0.000 0.979 76 I CB 2.143 40.224 38.000 0.135 0.000 1.267 76 I HN 0.451 nan 8.210 nan 0.000 0.451 77 P HA 0.136 nan 4.420 nan 0.000 0.266 77 P C -2.068 175.121 177.300 -0.185 0.000 1.195 77 P CA -0.870 62.166 63.100 -0.107 0.000 0.768 77 P CB 0.043 31.690 31.700 -0.089 0.000 0.838 78 P HA -0.204 nan 4.420 nan 0.000 0.217 78 P C 1.191 178.379 177.300 -0.186 0.000 1.150 78 P CA 1.575 64.447 63.100 -0.379 0.000 0.832 78 P CB -0.086 31.186 31.700 -0.713 0.000 0.787 79 E N 1.247 121.340 120.200 -0.178 0.000 2.265 79 E HA -0.199 4.152 4.350 0.002 0.000 0.196 79 E C 1.937 178.503 176.600 -0.057 0.000 0.996 79 E CA 1.120 57.460 56.400 -0.100 0.000 0.832 79 E CB -0.586 29.060 29.700 -0.090 0.000 0.756 79 E HN 0.280 nan 8.360 nan 0.000 0.491 80 K N 1.009 121.379 120.400 -0.050 0.000 2.076 80 K HA -0.121 4.200 4.320 0.002 0.000 0.204 80 K C 2.252 178.847 176.600 -0.007 0.000 1.051 80 K CA 1.046 57.325 56.287 -0.014 0.000 0.949 80 K CB 0.046 32.548 32.500 0.004 0.000 0.726 80 K HN 0.134 nan 8.250 nan 0.000 0.443 81 E N 0.627 120.821 120.200 -0.010 0.000 2.085 81 E HA -0.270 4.082 4.350 0.002 0.000 0.194 81 E C 1.771 178.364 176.600 -0.010 0.000 0.994 81 E CA 1.587 57.986 56.400 -0.001 0.000 0.801 81 E CB 0.057 29.771 29.700 0.023 0.000 0.743 81 E HN 0.229 nan 8.360 nan 0.000 0.453 82 E N 0.330 120.519 120.200 -0.019 0.000 2.106 82 E HA -0.127 4.224 4.350 0.002 0.000 0.192 82 E C 1.734 178.328 176.600 -0.010 0.000 0.984 82 E CA 1.382 57.772 56.400 -0.016 0.000 0.806 82 E CB -0.342 29.343 29.700 -0.025 0.000 0.750 82 E HN 0.348 nan 8.360 nan 0.000 0.458 83 A N 0.521 123.337 122.820 -0.008 0.000 1.908 83 A HA -0.178 4.143 4.320 0.002 0.000 0.218 83 A C 2.295 179.888 177.584 0.014 0.000 1.181 83 A CA 1.622 53.662 52.037 0.005 0.000 0.627 83 A CB -0.826 18.180 19.000 0.011 0.000 0.818 83 A HN 0.348 nan 8.150 nan 0.000 0.445 84 L N -1.160 120.065 121.223 0.004 0.000 2.017 84 L HA -0.208 4.133 4.340 0.002 0.000 0.208 84 L C 2.882 179.742 176.870 -0.017 0.000 1.073 84 L CA 1.633 56.465 54.840 -0.014 0.000 0.745 84 L CB -0.503 41.514 42.059 -0.070 0.000 0.894 84 L HN 0.348 nan 8.230 nan 0.000 0.432 85 R N 0.187 120.677 120.500 -0.015 0.000 2.091 85 R HA -0.174 4.167 4.340 0.002 0.000 0.238 85 R C 2.257 178.558 176.300 0.001 0.000 1.136 85 R CA 1.337 57.432 56.100 -0.009 0.000 0.959 85 R CB -0.297 30.000 30.300 -0.006 0.000 0.856 85 R HN 0.337 nan 8.270 nan 0.000 0.437 86 K N 0.618 121.021 120.400 0.004 0.000 2.283 86 K HA -0.129 4.193 4.320 0.002 0.000 0.202 86 K C 1.818 178.427 176.600 0.015 0.000 1.048 86 K CA 0.782 57.074 56.287 0.008 0.000 0.948 86 K CB 0.010 32.513 32.500 0.006 0.000 0.742 86 K HN 0.080 nan 8.250 nan 0.000 0.458 87 K N 0.166 120.580 120.400 0.023 0.000 2.487 87 K HA -0.052 4.270 4.320 0.002 0.000 0.192 87 K C 0.433 177.054 176.600 0.036 0.000 1.027 87 K CA 0.627 56.937 56.287 0.038 0.000 1.054 87 K CB 0.227 32.769 32.500 0.069 0.000 0.824 87 K HN 0.269 nan 8.250 nan 0.000 0.510 88 G N 1.381 110.195 108.800 0.022 0.000 2.149 88 G HA2 -0.219 3.742 3.960 0.002 0.000 0.235 88 G HA3 -0.219 3.742 3.960 0.002 0.000 0.235 88 G C -0.248 174.664 174.900 0.021 0.000 1.018 88 G CA -0.013 45.099 45.100 0.020 0.000 0.728 88 G HN 0.195 nan 8.290 nan 0.000 0.508 89 L N -0.161 121.067 121.223 0.007 0.000 2.357 89 L HA 0.468 4.809 4.340 0.002 0.000 0.273 89 L C 1.000 177.859 176.870 -0.018 0.000 1.080 89 L CA -0.884 53.950 54.840 -0.010 0.000 0.803 89 L CB 1.351 43.369 42.059 -0.068 0.000 1.174 89 L HN 0.162 nan 8.230 nan 0.000 0.443 90 K N 2.392 122.785 120.400 -0.010 0.000 2.338 90 K HA 0.286 4.607 4.320 0.002 0.000 0.290 90 K C -1.133 175.447 176.600 -0.033 0.000 1.069 90 K CA -0.374 55.905 56.287 -0.012 0.000 0.941 90 K CB 0.623 33.124 32.500 0.002 0.000 1.023 90 K HN 0.361 nan 8.250 nan 0.000 0.477 91 V N 7.016 126.909 119.914 -0.035 0.000 2.350 91 V HA 0.263 4.384 4.120 0.002 0.000 0.276 91 V C 0.153 176.228 176.094 -0.032 0.000 1.028 91 V CA -0.780 61.491 62.300 -0.049 0.000 0.860 91 V CB 1.028 32.824 31.823 -0.045 0.000 0.990 91 V HN 0.667 nan 8.190 nan 0.000 0.453 92 I N 3.713 124.261 120.570 -0.037 0.000 2.304 92 I HA 0.311 4.483 4.170 0.002 0.000 0.291 92 I C -0.118 175.978 176.117 -0.034 0.000 1.018 92 I CA -0.193 61.088 61.300 -0.031 0.000 1.260 92 I CB 1.474 39.456 38.000 -0.032 0.000 1.390 92 I HN 0.538 nan 8.210 nan 0.000 0.475 93 D N 6.079 126.463 120.400 -0.025 0.000 2.411 93 D HA 0.398 5.040 4.640 0.002 0.000 0.225 93 D C 0.480 176.754 176.300 -0.043 0.000 1.156 93 D CA -0.200 53.787 54.000 -0.021 0.000 0.874 93 D CB 1.379 42.181 40.800 0.003 0.000 1.034 93 D HN 0.645 nan 8.370 nan 0.000 0.502 94 A N 3.287 126.070 122.820 -0.062 0.000 2.500 94 A HA 0.188 4.509 4.320 0.002 0.000 0.267 94 A C 0.809 178.328 177.584 -0.109 0.000 1.290 94 A CA -0.389 51.590 52.037 -0.095 0.000 0.928 94 A CB -0.224 18.709 19.000 -0.111 0.000 1.066 94 A HN 0.453 nan 8.150 nan 0.000 0.516 95 T N 0.766 115.276 114.554 -0.074 0.000 2.891 95 T HA 0.013 4.365 4.350 0.002 0.000 0.296 95 T C 0.579 175.210 174.700 -0.115 0.000 1.025 95 T CA 0.320 62.377 62.100 -0.071 0.000 1.149 95 T CB -0.180 68.676 68.868 -0.020 0.000 1.007 95 T HN 0.491 nan 8.240 nan 0.000 0.528 96 C N 6.745 125.972 119.300 -0.122 0.000 2.596 96 C HA 0.103 4.564 4.460 0.002 0.000 0.414 96 C C -0.583 174.300 174.990 -0.179 0.000 1.396 96 C CA -1.604 57.327 59.018 -0.146 0.000 1.698 96 C CB -0.049 27.644 27.740 -0.079 0.000 2.572 96 C HN 0.722 nan 8.230 nan 0.000 0.604 97 P HA -0.131 nan 4.420 nan 0.000 0.217 97 P C 0.591 177.753 177.300 -0.230 0.000 1.148 97 P CA 1.839 64.787 63.100 -0.253 0.000 0.828 97 P CB -0.100 31.421 31.700 -0.300 0.000 0.783 98 Y N -1.746 118.546 120.300 -0.014 0.000 2.395 98 Y HA -0.050 4.501 4.550 0.002 0.000 0.293 98 Y C 2.321 178.144 175.900 -0.128 0.000 1.123 98 Y CA 0.048 58.109 58.100 -0.065 0.000 1.227 98 Y CB -1.548 36.889 38.460 -0.039 0.000 1.012 98 Y HN -0.198 nan 8.280 nan 0.000 0.552 99 V N -0.016 119.865 119.914 -0.056 0.000 2.379 99 V HA -0.196 3.925 4.120 0.002 0.000 0.245 99 V C 2.282 178.059 176.094 -0.529 0.000 1.044 99 V CA 1.403 63.572 62.300 -0.218 0.000 1.036 99 V CB -0.360 31.363 31.823 -0.165 0.000 0.664 99 V HN 0.200 nan 8.190 nan 0.000 0.453 100 K N 0.760 120.876 120.400 -0.474 0.000 2.160 100 K HA -0.124 4.197 4.320 0.002 0.000 0.206 100 K C 2.214 178.641 176.600 -0.288 0.000 1.047 100 K CA 1.602 57.594 56.287 -0.492 0.000 0.930 100 K CB -0.884 31.471 32.500 -0.241 0.000 0.720 100 K HN 0.492 nan 8.250 nan 0.000 0.450 101 A N 0.878 123.605 122.820 -0.156 0.000 1.969 101 A HA -0.102 4.219 4.320 0.002 0.000 0.218 101 A C 2.456 179.999 177.584 -0.069 0.000 1.169 101 A CA 1.435 53.432 52.037 -0.066 0.000 0.635 101 A CB -0.492 18.514 19.000 0.011 0.000 0.810 101 A HN 0.067 nan 8.150 nan 0.000 0.445 102 V N -0.251 119.601 119.914 -0.103 0.000 2.295 102 V HA -0.308 3.813 4.120 0.002 0.000 0.246 102 V C 2.228 178.342 176.094 0.033 0.000 1.049 102 V CA 2.206 64.482 62.300 -0.039 0.000 1.024 102 V CB -1.439 30.369 31.823 -0.025 0.000 0.648 102 V HN 0.737 nan 8.190 nan 0.000 0.447 103 H N 0.225 119.203 119.070 -0.153 0.000 2.319 103 H HA -0.205 4.352 4.556 0.002 0.000 0.297 103 H C 2.476 177.718 175.328 -0.143 0.000 1.097 103 H CA 1.692 57.583 56.048 -0.262 0.000 1.285 103 H CB 0.076 29.396 29.762 -0.737 0.000 1.368 103 H HN 0.527 nan 8.280 nan 0.000 0.495 104 E N 0.652 120.857 120.200 0.007 0.000 2.077 104 E HA -0.160 4.191 4.350 0.002 0.000 0.193 104 E C 2.500 179.115 176.600 0.026 0.000 0.989 104 E CA 0.764 57.172 56.400 0.012 0.000 0.800 104 E CB -0.041 29.655 29.700 -0.007 0.000 0.746 104 E HN 0.462 nan 8.360 nan 0.000 0.452 105 A N 1.074 123.904 122.820 0.016 0.000 1.898 105 A HA -0.141 4.181 4.320 0.002 0.000 0.216 105 A C 2.537 180.134 177.584 0.021 0.000 1.181 105 A CA 1.528 53.571 52.037 0.011 0.000 0.620 105 A CB -0.820 18.177 19.000 -0.004 0.000 0.819 105 A HN 0.244 nan 8.150 nan 0.000 0.442 106 V N -2.754 117.182 119.914 0.037 0.000 2.515 106 V HA -0.223 3.898 4.120 0.002 0.000 0.250 106 V C 2.223 178.345 176.094 0.047 0.000 1.058 106 V CA 1.858 64.179 62.300 0.035 0.000 1.064 106 V CB -1.714 30.134 31.823 0.041 0.000 0.675 106 V HN 0.540 nan 8.190 nan 0.000 0.461 107 c N 0.006 118.645 118.600 0.065 0.000 2.457 107 c HA -0.085 4.487 4.570 0.002 0.000 0.278 107 c C 2.789 176.917 174.090 0.064 0.000 1.309 107 c CA 1.378 57.749 56.329 0.070 0.000 1.735 107 c CB -0.944 41.619 42.510 0.089 0.000 1.992 107 c HN 0.740 nan 8.230 nan 0.000 0.493 108 Q N 0.683 120.518 119.800 0.057 0.000 2.061 108 Q HA -0.190 4.152 4.340 0.002 0.000 0.204 108 Q C 2.155 178.210 176.000 0.091 0.000 0.984 108 Q CA 1.637 57.477 55.803 0.062 0.000 0.846 108 Q CB -0.223 28.542 28.738 0.044 0.000 0.902 108 Q HN 0.658 nan 8.270 nan 0.000 0.421 109 L N 0.098 121.371 121.223 0.083 0.000 2.083 109 L HA -0.192 4.149 4.340 0.002 0.000 0.209 109 L C 2.538 179.538 176.870 0.216 0.000 1.083 109 L CA 1.563 56.492 54.840 0.149 0.000 0.752 109 L CB -0.590 41.487 42.059 0.031 0.000 0.899 109 L HN 0.301 nan 8.230 nan 0.000 0.433 110 T N -0.693 113.931 114.554 0.116 0.000 2.708 110 T HA -0.178 4.173 4.350 0.002 0.000 0.266 110 T C 1.986 176.735 174.700 0.081 0.000 1.037 110 T CA 1.177 63.329 62.100 0.087 0.000 1.146 110 T CB -0.177 68.721 68.868 0.049 0.000 0.865 110 T HN 0.291 nan 8.240 nan 0.000 0.435 111 R N 1.033 121.579 120.500 0.077 0.000 2.127 111 R HA -0.086 4.255 4.340 0.002 0.000 0.238 111 R C 2.106 178.444 176.300 0.064 0.000 1.134 111 R CA 1.281 57.419 56.100 0.062 0.000 0.975 111 R CB -0.215 30.120 30.300 0.058 0.000 0.865 111 R HN 0.562 nan 8.270 nan 0.000 0.447 112 E N -0.760 119.506 120.200 0.109 0.000 2.489 112 E HA 0.061 4.412 4.350 0.002 0.000 0.193 112 E C 0.670 177.234 176.600 -0.059 0.000 1.057 112 E CA 0.321 56.780 56.400 0.098 0.000 0.866 112 E CB 0.644 30.506 29.700 0.271 0.000 0.916 112 E HN 0.530 nan 8.360 nan 0.000 0.500 113 G N 0.839 109.622 108.800 -0.028 0.000 2.131 113 G HA2 -0.270 3.692 3.960 0.002 0.000 0.223 113 G HA3 -0.270 3.692 3.960 0.002 0.000 0.223 113 G C -0.354 174.448 174.900 -0.163 0.000 0.990 113 G CA -0.338 44.700 45.100 -0.103 0.000 0.671 113 G HN 0.198 nan 8.290 nan 0.000 0.521 114 Y N -0.672 119.658 120.300 0.051 0.000 2.320 114 Y HA 0.610 5.161 4.550 0.002 0.000 0.324 114 Y C 0.622 176.559 175.900 0.061 0.000 1.190 114 Y CA -1.116 57.023 58.100 0.066 0.000 1.215 114 Y CB 0.782 39.270 38.460 0.047 0.000 1.221 114 Y HN 0.176 nan 8.280 nan 0.000 0.486 115 F N 2.693 122.682 119.950 0.065 0.000 2.438 115 F HA 0.471 4.999 4.527 0.002 0.000 0.356 115 F C -0.585 175.201 175.800 -0.025 0.000 1.099 115 F CA -0.675 57.251 58.000 -0.122 0.000 1.185 115 F CB 0.353 39.052 39.000 -0.501 0.000 1.115 115 F HN 0.129 nan 8.300 nan 0.000 0.526 116 V N 7.204 126.782 119.914 -0.560 0.000 2.439 116 V HA 0.316 4.437 4.120 0.002 0.000 0.282 116 V C -0.413 175.477 176.094 -0.340 0.000 1.039 116 V CA -0.720 61.400 62.300 -0.300 0.000 0.913 116 V CB 1.356 33.055 31.823 -0.208 0.000 0.983 116 V HN 0.563 nan 8.190 nan 0.000 0.460 117 V N 6.517 126.377 119.914 -0.090 0.000 2.370 117 V HA 0.407 4.528 4.120 0.002 0.000 0.283 117 V C -0.189 175.913 176.094 0.014 0.000 1.023 117 V CA -0.436 61.856 62.300 -0.014 0.000 0.857 117 V CB 1.614 33.474 31.823 0.062 0.000 0.985 117 V HN 0.687 nan 8.190 nan 0.000 0.443 118 L N 6.461 127.697 121.223 0.022 0.000 2.262 118 L HA 0.535 4.877 4.340 0.002 0.000 0.288 118 L C -0.478 176.455 176.870 0.104 0.000 1.035 118 L CA -0.469 54.406 54.840 0.059 0.000 0.820 118 L CB 1.438 43.520 42.059 0.038 0.000 1.204 118 L HN 0.439 nan 8.230 nan 0.000 0.424 119 V N 5.583 125.593 119.914 0.160 0.000 2.405 119 V HA 0.743 4.865 4.120 0.002 0.000 0.264 119 V C 0.731 176.935 176.094 0.183 0.000 1.048 119 V CA 0.317 62.749 62.300 0.219 0.000 0.966 119 V CB 0.118 32.142 31.823 0.334 0.000 1.015 119 V HN 0.980 nan 8.190 nan 0.000 0.477 120 G N 3.920 112.825 108.800 0.175 0.000 2.340 120 G HA2 0.350 4.311 3.960 0.002 0.000 0.299 120 G HA3 0.350 4.311 3.960 0.002 0.000 0.299 120 G C -1.358 173.595 174.900 0.087 0.000 1.291 120 G CA -0.715 44.445 45.100 0.101 0.000 0.841 120 G HN 0.547 nan 8.290 nan 0.000 0.500 121 E N 0.388 120.620 120.200 0.052 0.000 2.105 121 E HA 0.282 4.634 4.350 0.002 0.000 0.285 121 E C 1.128 177.781 176.600 0.088 0.000 1.055 121 E CA -0.427 56.013 56.400 0.067 0.000 0.843 121 E CB 0.641 30.389 29.700 0.081 0.000 1.067 121 E HN 0.458 nan 8.360 nan 0.000 0.398 122 K N 3.021 123.462 120.400 0.069 0.000 2.059 122 K HA -0.190 4.132 4.320 0.002 0.000 0.212 122 K C 0.994 177.631 176.600 0.061 0.000 1.050 122 K CA 1.551 57.875 56.287 0.061 0.000 0.927 122 K CB -0.013 32.516 32.500 0.048 0.000 0.714 122 K HN 0.449 nan 8.250 nan 0.000 0.447 123 N N 0.513 119.248 118.700 0.058 0.000 2.383 123 N HA -0.050 4.692 4.740 0.002 0.000 0.192 123 N C -0.125 175.403 175.510 0.031 0.000 1.141 123 N CA 0.254 53.325 53.050 0.036 0.000 0.851 123 N CB -0.112 38.388 38.487 0.021 0.000 0.976 123 N HN 0.295 nan 8.380 nan 0.000 0.465 124 H N 1.189 120.249 119.070 -0.017 0.000 2.683 124 H HA 0.127 4.684 4.556 0.002 0.000 0.339 124 H C -1.371 173.899 175.328 -0.097 0.000 1.081 124 H CA -1.234 54.788 56.048 -0.044 0.000 1.432 124 H CB 1.475 31.223 29.762 -0.023 0.000 1.462 124 H HN -0.108 nan 8.280 nan 0.000 0.557 125 P HA -0.213 nan 4.420 nan 0.000 0.217 125 P C 1.140 178.364 177.300 -0.125 0.000 1.148 125 P CA 1.423 64.269 63.100 -0.423 0.000 0.828 125 P CB 0.219 31.236 31.700 -1.139 0.000 0.783 126 E N -0.300 120.033 120.200 0.222 0.000 2.077 126 E HA -0.141 4.210 4.350 0.002 0.000 0.193 126 E C 1.787 178.497 176.600 0.182 0.000 0.989 126 E CA 1.186 57.731 56.400 0.243 0.000 0.800 126 E CB -0.273 29.548 29.700 0.202 0.000 0.746 126 E HN -0.018 nan 8.360 nan 0.000 0.452 127 V N 1.323 121.334 119.914 0.161 0.000 2.307 127 V HA -0.261 3.860 4.120 0.002 0.000 0.245 127 V C 2.406 178.555 176.094 0.091 0.000 1.045 127 V CA 1.586 63.952 62.300 0.110 0.000 1.024 127 V CB -0.393 31.488 31.823 0.096 0.000 0.651 127 V HN 0.325 nan 8.190 nan 0.000 0.449 128 I N 0.773 121.385 120.570 0.069 0.000 2.208 128 I HA -0.211 3.961 4.170 0.002 0.000 0.245 128 I C 2.580 178.731 176.117 0.057 0.000 1.097 128 I CA 1.821 63.146 61.300 0.041 0.000 1.363 128 I CB -0.924 37.082 38.000 0.009 0.000 1.051 128 I HN 0.420 nan 8.210 nan 0.000 0.413 129 G N 0.007 108.868 108.800 0.102 0.000 2.421 129 G HA2 -0.223 3.738 3.960 0.002 0.000 0.216 129 G HA3 -0.223 3.738 3.960 0.002 0.000 0.216 129 G C 1.652 176.634 174.900 0.136 0.000 1.171 129 G CA 1.372 46.558 45.100 0.143 0.000 0.775 129 G HN 0.281 nan 8.290 nan 0.000 0.543 130 T N 1.493 116.155 114.554 0.180 0.000 2.746 130 T HA -0.045 4.307 4.350 0.002 0.000 0.267 130 T C 2.422 177.185 174.700 0.105 0.000 1.039 130 T CA 0.886 63.091 62.100 0.174 0.000 1.142 130 T CB -0.238 68.753 68.868 0.205 0.000 0.866 130 T HN 0.142 nan 8.240 nan 0.000 0.444 131 L N 0.671 121.931 121.223 0.062 0.000 2.079 131 L HA -0.091 4.250 4.340 0.002 0.000 0.210 131 L C 2.955 179.817 176.870 -0.014 0.000 1.081 131 L CA 1.381 56.232 54.840 0.017 0.000 0.752 131 L CB -0.970 41.094 42.059 0.009 0.000 0.896 131 L HN 0.371 nan 8.230 nan 0.000 0.433 132 G N -1.271 107.507 108.800 -0.036 0.000 2.422 132 G HA2 -0.274 3.687 3.960 0.002 0.000 0.218 132 G HA3 -0.274 3.687 3.960 0.002 0.000 0.218 132 G C 1.307 176.055 174.900 -0.253 0.000 1.146 132 G CA 0.459 45.474 45.100 -0.142 0.000 0.769 132 G HN 0.274 nan 8.290 nan 0.000 0.547 133 Y N -0.279 119.924 120.300 -0.162 0.000 2.200 133 Y HA 0.010 4.561 4.550 0.002 0.000 0.290 133 Y C 2.584 178.438 175.900 -0.076 0.000 1.137 133 Y CA 0.956 58.967 58.100 -0.149 0.000 1.163 133 Y CB -0.277 38.037 38.460 -0.244 0.000 0.988 133 Y HN 0.204 nan 8.280 nan 0.000 0.518 134 L N 0.612 121.873 121.223 0.064 0.000 2.046 134 L HA -0.187 4.155 4.340 0.002 0.000 0.208 134 L C 2.528 179.389 176.870 -0.015 0.000 1.077 134 L CA 1.776 56.628 54.840 0.019 0.000 0.747 134 L CB -0.619 41.431 42.059 -0.014 0.000 0.896 134 L HN 0.114 nan 8.230 nan 0.000 0.432 135 R N -0.513 119.963 120.500 -0.039 0.000 2.081 135 R HA -0.130 4.211 4.340 0.002 0.000 0.235 135 R C 2.132 178.400 176.300 -0.053 0.000 1.131 135 R CA 1.357 57.429 56.100 -0.047 0.000 0.960 135 R CB -0.429 29.838 30.300 -0.056 0.000 0.856 135 R HN 0.468 nan 8.270 nan 0.000 0.436 136 A N 0.221 122.988 122.820 -0.088 0.000 1.972 136 A HA -0.145 4.176 4.320 0.002 0.000 0.219 136 A C 2.068 179.632 177.584 -0.034 0.000 1.169 136 A CA 1.444 53.426 52.037 -0.093 0.000 0.635 136 A CB -0.584 18.302 19.000 -0.190 0.000 0.810 136 A HN 0.579 nan 8.150 nan 0.000 0.446 137 c N -0.079 118.519 118.600 -0.003 0.000 2.613 137 c HA 0.191 4.762 4.570 0.002 0.000 0.273 137 c C 0.626 174.725 174.090 0.015 0.000 1.304 137 c CA -0.064 56.279 56.329 0.023 0.000 1.702 137 c CB -1.672 40.870 42.510 0.052 0.000 1.792 137 c HN 0.702 nan 8.230 nan 0.000 0.588 138 N N 0.407 119.109 118.700 0.002 0.000 2.741 138 N HA -0.131 4.610 4.740 0.002 0.000 0.250 138 N C 0.303 175.818 175.510 0.009 0.000 1.115 138 N CA 1.223 54.276 53.050 0.005 0.000 0.724 138 N CB -1.359 37.134 38.487 0.011 0.000 1.090 138 N HN 0.694 nan 8.380 nan 0.000 0.558 139 G N -0.227 108.572 108.800 -0.001 0.000 2.504 139 G HA2 0.551 4.513 3.960 0.002 0.000 0.288 139 G HA3 0.551 4.513 3.960 0.002 0.000 0.288 139 G C -0.105 174.769 174.900 -0.044 0.000 1.182 139 G CA -0.408 44.683 45.100 -0.015 0.000 0.894 139 G HN 0.114 nan 8.290 nan 0.000 0.521 140 K N -0.402 119.942 120.400 -0.092 0.000 2.371 140 K HA 0.700 5.021 4.320 0.002 0.000 0.251 140 K C -0.193 176.084 176.600 -0.537 0.000 0.934 140 K CA -0.530 55.666 56.287 -0.151 0.000 0.798 140 K CB 2.452 34.970 32.500 0.030 0.000 1.204 140 K HN 0.880 nan 8.250 nan 0.000 0.427 141 G N 1.522 109.955 108.800 -0.613 0.000 2.349 141 G HA2 0.463 4.425 3.960 0.002 0.000 0.294 141 G HA3 0.463 4.425 3.960 0.002 0.000 0.294 141 G C -1.654 172.995 174.900 -0.417 0.000 1.380 141 G CA -0.864 43.633 45.100 -1.005 0.000 0.811 141 G HN 0.606 nan 8.290 nan 0.000 0.519 142 I N -2.572 117.834 120.570 -0.274 0.000 3.174 142 I HA 0.858 5.029 4.170 0.002 0.000 0.313 142 I C -0.746 175.372 176.117 0.002 0.000 1.155 142 I CA -1.504 59.784 61.300 -0.019 0.000 0.977 142 I CB 2.073 40.156 38.000 0.138 0.000 1.248 142 I HN 0.350 nan 8.210 nan 0.000 0.453 143 V N 3.259 123.199 119.914 0.043 0.000 2.439 143 V HA 0.339 4.460 4.120 0.002 0.000 0.282 143 V C 0.030 176.184 176.094 0.100 0.000 1.039 143 V CA -0.593 61.747 62.300 0.068 0.000 0.913 143 V CB 1.427 33.289 31.823 0.065 0.000 0.983 143 V HN 0.491 nan 8.190 nan 0.000 0.460 144 V N 4.578 124.571 119.914 0.132 0.000 2.328 144 V HA 0.294 4.415 4.120 0.002 0.000 0.278 144 V C 0.802 177.059 176.094 0.272 0.000 1.021 144 V CA -0.004 62.406 62.300 0.183 0.000 0.838 144 V CB 1.244 33.163 31.823 0.159 0.000 0.999 144 V HN 1.064 nan 8.190 nan 0.000 0.447 145 E N 3.220 123.542 120.200 0.203 0.000 2.330 145 E HA 0.085 4.436 4.350 0.002 0.000 0.200 145 E C 0.753 177.326 176.600 -0.046 0.000 0.922 145 E CA 0.657 57.128 56.400 0.118 0.000 0.935 145 E CB 0.772 30.497 29.700 0.042 0.000 0.917 145 E HN 0.800 nan 8.360 nan 0.000 0.491 146 T N -2.394 112.196 114.554 0.060 0.000 2.887 146 T HA 0.226 4.577 4.350 0.002 0.000 0.292 146 T C 0.635 175.515 174.700 0.300 0.000 1.087 146 T CA -0.809 61.288 62.100 -0.006 0.000 1.009 146 T CB 1.246 70.077 68.868 -0.063 0.000 1.203 146 T HN -0.025 nan 8.240 nan 0.000 0.518 147 L N 0.725 122.143 121.223 0.324 0.000 2.191 147 L HA 0.102 4.444 4.340 0.002 0.000 0.212 147 L C 2.501 179.444 176.870 0.122 0.000 1.103 147 L CA 1.721 56.730 54.840 0.282 0.000 0.769 147 L CB -1.012 41.194 42.059 0.245 0.000 0.908 147 L HN 0.840 nan 8.230 nan 0.000 0.438 148 E N -0.711 119.538 120.200 0.082 0.000 2.268 148 E HA -0.199 4.153 4.350 0.002 0.000 0.195 148 E C 1.264 177.884 176.600 0.033 0.000 0.995 148 E CA 0.876 57.296 56.400 0.032 0.000 0.836 148 E CB 0.020 29.731 29.700 0.019 0.000 0.763 148 E HN 0.569 nan 8.360 nan 0.000 0.491 149 D N 0.626 121.069 120.400 0.071 0.000 2.310 149 D HA -0.130 4.511 4.640 0.002 0.000 0.212 149 D C 1.983 178.324 176.300 0.068 0.000 0.965 149 D CA 0.551 54.597 54.000 0.076 0.000 0.879 149 D CB -0.159 40.707 40.800 0.110 0.000 0.921 149 D HN 0.435 nan 8.370 nan 0.000 0.510 150 I N -2.167 118.430 120.570 0.046 0.000 2.830 150 I HA 0.055 4.227 4.170 0.002 0.000 0.263 150 I C 2.152 178.257 176.117 -0.020 0.000 1.230 150 I CA 0.813 62.127 61.300 0.023 0.000 1.480 150 I CB -0.625 37.368 38.000 -0.011 0.000 1.095 150 I HN -0.182 nan 8.210 nan 0.000 0.455 151 G N 1.883 110.650 108.800 -0.055 0.000 2.624 151 G HA2 -0.432 3.530 3.960 0.002 0.000 0.221 151 G HA3 -0.432 3.530 3.960 0.002 0.000 0.221 151 G C 1.469 176.326 174.900 -0.071 0.000 1.169 151 G CA 1.651 46.693 45.100 -0.097 0.000 0.771 151 G HN 0.556 nan 8.290 nan 0.000 0.598 152 E N 0.746 120.940 120.200 -0.009 0.000 2.110 152 E HA 0.090 4.442 4.350 0.002 0.000 0.193 152 E C 2.684 179.236 176.600 -0.081 0.000 0.988 152 E CA 1.405 57.799 56.400 -0.010 0.000 0.804 152 E CB -0.559 29.197 29.700 0.093 0.000 0.745 152 E HN 0.353 nan 8.360 nan 0.000 0.458 153 A N 0.434 123.266 122.820 0.019 0.000 2.019 153 A HA -0.092 4.229 4.320 0.002 0.000 0.219 153 A C 2.084 179.667 177.584 -0.001 0.000 1.164 153 A CA 1.092 53.134 52.037 0.010 0.000 0.644 153 A CB -0.605 18.545 19.000 0.251 0.000 0.805 153 A HN 0.349 nan 8.150 nan 0.000 0.449 154 L N -1.034 120.168 121.223 -0.035 0.000 2.456 154 L HA -0.100 4.242 4.340 0.002 0.000 0.224 154 L C 1.977 178.808 176.870 -0.065 0.000 1.148 154 L CA 0.938 55.755 54.840 -0.037 0.000 0.825 154 L CB -0.415 41.557 42.059 -0.145 0.000 0.937 154 L HN 0.374 nan 8.230 nan 0.000 0.450 155 K N -1.035 119.276 120.400 -0.150 0.000 2.432 155 K HA 0.007 4.329 4.320 0.002 0.000 0.196 155 K C 0.004 176.352 176.600 -0.420 0.000 1.038 155 K CA 0.386 56.503 56.287 -0.283 0.000 0.986 155 K CB 0.063 32.331 32.500 -0.387 0.000 0.782 155 K HN 0.348 nan 8.250 nan 0.000 0.485 156 H N -0.323 118.630 119.070 -0.195 0.000 2.567 156 H HA 0.165 4.723 4.556 0.002 0.000 0.345 156 H C 0.478 175.788 175.328 -0.031 0.000 1.169 156 H CA -0.436 55.527 56.048 -0.141 0.000 1.227 156 H CB 1.595 31.225 29.762 -0.221 0.000 1.607 156 H HN -0.033 nan 8.280 nan 0.000 0.534 157 E N 0.930 121.193 120.200 0.106 0.000 2.250 157 E HA 0.073 4.424 4.350 0.002 0.000 0.192 157 E C -0.152 176.517 176.600 0.116 0.000 0.986 157 E CA 0.537 56.986 56.400 0.082 0.000 0.849 157 E CB 0.512 30.236 29.700 0.040 0.000 0.797 157 E HN 0.363 nan 8.360 nan 0.000 0.482 158 R N 1.051 121.640 120.500 0.148 0.000 2.435 158 R HA 0.415 4.756 4.340 0.002 0.000 0.308 158 R C -1.276 175.247 176.300 0.371 0.000 0.975 158 R CA -0.375 55.840 56.100 0.193 0.000 0.867 158 R CB 2.363 32.628 30.300 -0.059 0.000 1.171 158 R HN -0.156 nan 8.270 nan 0.000 0.470 159 V N 1.929 122.096 119.914 0.422 0.000 2.448 159 V HA 0.574 4.696 4.120 0.002 0.000 0.295 159 V C 0.379 176.595 176.094 0.204 0.000 1.025 159 V CA -0.823 61.689 62.300 0.354 0.000 0.859 159 V CB 1.978 33.948 31.823 0.245 0.000 0.988 159 V HN 0.918 nan 8.190 nan 0.000 0.431 160 G N 4.739 113.589 108.800 0.083 0.000 2.343 160 G HA2 0.744 4.706 3.960 0.002 0.000 0.319 160 G HA3 0.744 4.706 3.960 0.002 0.000 0.319 160 G C -0.883 173.965 174.900 -0.088 0.000 1.126 160 G CA -0.459 44.502 45.100 -0.231 0.000 0.889 160 G HN 0.614 nan 8.290 nan 0.000 0.457 161 I N 2.219 122.736 120.570 -0.088 0.000 2.436 161 I HA 0.453 4.624 4.170 0.002 0.000 0.289 161 I C 0.134 176.301 176.117 0.082 0.000 1.010 161 I CA -1.020 60.277 61.300 -0.004 0.000 1.098 161 I CB 1.963 39.927 38.000 -0.059 0.000 1.266 161 I HN 0.408 nan 8.210 nan 0.000 0.434 162 V N 2.592 122.577 119.914 0.119 0.000 3.155 162 V HA 1.020 5.141 4.120 0.002 0.000 0.313 162 V C -0.447 175.746 176.094 0.167 0.000 1.162 162 V CA -0.738 61.637 62.300 0.125 0.000 1.048 162 V CB 1.851 33.694 31.823 0.034 0.000 1.092 162 V HN 0.781 nan 8.190 nan 0.000 0.447 163 A N 0.603 123.409 122.820 -0.023 0.000 2.386 163 A HA 0.668 4.990 4.320 0.002 0.000 0.311 163 A C -0.386 177.140 177.584 -0.097 0.000 1.068 163 A CA -0.766 51.198 52.037 -0.122 0.000 0.743 163 A CB 1.616 20.265 19.000 -0.586 0.000 1.258 163 A HN 1.061 nan 8.150 nan 0.000 0.429 164 Q N 0.838 120.606 119.800 -0.054 0.000 2.315 164 Q HA 0.067 4.408 4.340 0.002 0.000 0.289 164 Q C 1.449 177.378 176.000 -0.117 0.000 1.044 164 Q CA 0.825 56.585 55.803 -0.071 0.000 0.920 164 Q CB 0.638 29.331 28.738 -0.075 0.000 1.214 164 Q HN 0.968 nan 8.270 nan 0.000 0.392 165 T N -0.734 113.760 114.554 -0.101 0.000 2.737 165 T HA -0.189 4.162 4.350 0.002 0.000 0.269 165 T C 1.415 176.051 174.700 -0.106 0.000 1.040 165 T CA 1.837 63.879 62.100 -0.097 0.000 1.142 165 T CB -0.516 68.330 68.868 -0.036 0.000 0.861 165 T HN 0.761 nan 8.240 nan 0.000 0.456 166 T N -1.634 112.856 114.554 -0.107 0.000 3.144 166 T HA 0.260 4.611 4.350 0.002 0.000 0.249 166 T C 0.546 175.202 174.700 -0.075 0.000 1.089 166 T CA -0.458 61.589 62.100 -0.087 0.000 0.989 166 T CB -0.174 68.639 68.868 -0.090 0.000 0.992 166 T HN 0.402 nan 8.240 nan 0.000 0.540 167 Q N 3.879 123.628 119.800 -0.085 0.000 2.300 167 Q HA 0.123 4.464 4.340 0.002 0.000 0.280 167 Q C 0.111 176.107 176.000 -0.007 0.000 1.033 167 Q CA -0.087 55.700 55.803 -0.027 0.000 0.903 167 Q CB 0.174 28.896 28.738 -0.028 0.000 1.195 167 Q HN 0.702 nan 8.270 nan 0.000 0.386 168 N N 2.072 120.808 118.700 0.060 0.000 2.492 168 N HA -0.045 4.697 4.740 0.002 0.000 0.260 168 N C 0.043 175.627 175.510 0.122 0.000 1.215 168 N CA 0.239 53.333 53.050 0.074 0.000 0.923 168 N CB 0.672 39.209 38.487 0.083 0.000 1.092 168 N HN 0.696 nan 8.380 nan 0.000 0.448 169 E N 0.960 121.211 120.200 0.085 0.000 2.106 169 E HA -0.197 4.154 4.350 0.002 0.000 0.192 169 E C 0.990 177.689 176.600 0.165 0.000 0.984 169 E CA 0.933 57.404 56.400 0.118 0.000 0.806 169 E CB -0.045 29.692 29.700 0.062 0.000 0.750 169 E HN 0.751 nan 8.360 nan 0.000 0.458 170 E N 0.109 120.392 120.200 0.138 0.000 2.058 170 E HA -0.198 4.154 4.350 0.002 0.000 0.194 170 E C 1.824 178.536 176.600 0.187 0.000 0.997 170 E CA 0.916 57.397 56.400 0.135 0.000 0.801 170 E CB -0.107 29.661 29.700 0.113 0.000 0.746 170 E HN 0.154 nan 8.360 nan 0.000 0.450 171 F N 0.226 120.225 119.950 0.081 0.000 2.206 171 F HA -0.141 4.389 4.527 0.005 0.000 0.298 171 F C 1.921 177.788 175.800 0.111 0.000 1.090 171 F CA 0.838 58.886 58.000 0.080 0.000 1.323 171 F CB -0.311 38.732 39.000 0.072 0.000 1.028 171 F HN -0.021 nan 8.300 nan 0.000 0.492 172 F N 1.490 121.385 119.950 -0.092 0.000 2.134 172 F HA -0.164 4.364 4.527 0.002 0.000 0.299 172 F C 2.540 178.233 175.800 -0.178 0.000 1.097 172 F CA 2.195 60.089 58.000 -0.177 0.000 1.264 172 F CB -0.705 38.257 39.000 -0.063 0.000 1.001 172 F HN -0.020 nan 8.300 nan 0.000 0.479 173 K N 0.124 120.493 120.400 -0.052 0.000 2.057 173 K HA -0.277 4.045 4.320 0.002 0.000 0.207 173 K C 2.142 178.628 176.600 -0.191 0.000 1.049 173 K CA 1.852 58.068 56.287 -0.118 0.000 0.931 173 K CB -0.318 32.185 32.500 0.005 0.000 0.714 173 K HN 0.286 nan 8.250 nan 0.000 0.440 174 E N 0.454 120.549 120.200 -0.175 0.000 2.051 174 E HA -0.139 4.212 4.350 0.002 0.000 0.192 174 E C 1.816 178.258 176.600 -0.265 0.000 0.991 174 E CA 1.579 57.881 56.400 -0.163 0.000 0.799 174 E CB -0.200 29.460 29.700 -0.068 0.000 0.748 174 E HN 0.159 nan 8.360 nan 0.000 0.449 175 V N -0.058 119.558 119.914 -0.496 0.000 2.295 175 V HA -0.252 3.869 4.120 0.002 0.000 0.246 175 V C 2.445 178.332 176.094 -0.345 0.000 1.049 175 V CA 1.647 63.664 62.300 -0.472 0.000 1.024 175 V CB -0.508 30.927 31.823 -0.646 0.000 0.648 175 V HN 0.205 nan 8.190 nan 0.000 0.447 176 V N 0.895 120.528 119.914 -0.468 0.000 2.287 176 V HA -0.221 3.900 4.120 0.002 0.000 0.248 176 V C 2.631 178.606 176.094 -0.199 0.000 1.053 176 V CA 2.361 64.430 62.300 -0.384 0.000 1.027 176 V CB -1.439 30.065 31.823 -0.533 0.000 0.646 176 V HN 0.621 nan 8.190 nan 0.000 0.447 177 G N -0.734 107.965 108.800 -0.168 0.000 2.418 177 G HA2 -0.292 3.670 3.960 0.002 0.000 0.217 177 G HA3 -0.292 3.670 3.960 0.002 0.000 0.217 177 G C 1.512 176.394 174.900 -0.031 0.000 1.158 177 G CA 1.051 46.099 45.100 -0.086 0.000 0.771 177 G HN 0.523 nan 8.290 nan 0.000 0.545 178 E N 0.703 120.891 120.200 -0.019 0.000 2.028 178 E HA -0.047 4.305 4.350 0.002 0.000 0.191 178 E C 2.480 179.189 176.600 0.181 0.000 0.988 178 E CA 0.787 57.242 56.400 0.092 0.000 0.799 178 E CB -0.417 29.323 29.700 0.067 0.000 0.755 178 E HN 0.476 nan 8.360 nan 0.000 0.447 179 I N 0.523 121.139 120.570 0.076 0.000 2.208 179 I HA -0.313 3.858 4.170 0.002 0.000 0.245 179 I C 2.333 178.527 176.117 0.129 0.000 1.097 179 I CA 1.142 62.508 61.300 0.111 0.000 1.363 179 I CB -0.449 37.571 38.000 0.032 0.000 1.051 179 I HN 0.187 nan 8.210 nan 0.000 0.413 180 A N 0.726 123.576 122.820 0.051 0.000 1.978 180 A HA -0.163 4.159 4.320 0.002 0.000 0.220 180 A C 2.276 179.869 177.584 0.016 0.000 1.170 180 A CA 1.394 53.447 52.037 0.026 0.000 0.636 180 A CB -0.740 18.251 19.000 -0.015 0.000 0.810 180 A HN 0.438 nan 8.150 nan 0.000 0.448 181 L N -3.299 117.930 121.223 0.010 0.000 2.217 181 L HA -0.122 4.219 4.340 0.002 0.000 0.211 181 L C 2.190 178.913 176.870 -0.246 0.000 1.107 181 L CA 0.799 55.553 54.840 -0.144 0.000 0.783 181 L CB -0.276 41.653 42.059 -0.217 0.000 0.919 181 L HN 0.637 nan 8.230 nan 0.000 0.442 182 W N -1.041 120.252 121.300 -0.013 0.000 2.907 182 W HA 0.170 4.832 4.660 0.003 0.000 0.271 182 W C 0.691 177.208 176.519 -0.003 0.000 1.253 182 W CA -0.180 57.160 57.345 -0.009 0.000 1.501 182 W CB 0.377 29.832 29.460 -0.009 0.000 1.047 182 W HN -0.189 nan 8.180 nan 0.000 0.610 183 V N -1.157 118.876 119.914 0.199 0.000 2.919 183 V HA 0.440 4.561 4.120 0.002 0.000 0.316 183 V C 0.995 177.142 176.094 0.088 0.000 1.077 183 V CA -1.106 61.278 62.300 0.139 0.000 0.977 183 V CB 2.168 34.079 31.823 0.146 0.000 1.039 183 V HN 0.039 nan 8.190 nan 0.000 0.441 184 K N 0.826 121.271 120.400 0.076 0.000 2.097 184 K HA 0.077 4.398 4.320 0.002 0.000 0.205 184 K C 0.397 177.035 176.600 0.063 0.000 1.050 184 K CA 1.569 57.888 56.287 0.053 0.000 0.938 184 K CB 0.175 32.700 32.500 0.042 0.000 0.718 184 K HN 0.877 nan 8.250 nan 0.000 0.442 185 E N 0.241 120.500 120.200 0.099 0.000 2.274 185 E HA 0.261 4.612 4.350 0.002 0.000 0.269 185 E C -1.884 174.830 176.600 0.192 0.000 0.891 185 E CA -0.612 55.868 56.400 0.133 0.000 0.784 185 E CB 2.709 32.494 29.700 0.142 0.000 1.225 185 E HN -0.125 nan 8.360 nan 0.000 0.412 186 V N 3.222 123.218 119.914 0.137 0.000 2.588 186 V HA 0.420 4.541 4.120 0.002 0.000 0.304 186 V C -0.513 175.584 176.094 0.005 0.000 1.042 186 V CA -0.779 61.573 62.300 0.087 0.000 0.877 186 V CB 1.988 33.828 31.823 0.027 0.000 0.996 186 V HN 0.505 nan 8.190 nan 0.000 0.425 187 K N 3.574 123.867 120.400 -0.179 0.000 2.292 187 K HA 0.778 5.100 4.320 0.002 0.000 0.257 187 K C -1.644 174.816 176.600 -0.233 0.000 0.940 187 K CA -0.472 55.646 56.287 -0.281 0.000 0.811 187 K CB 2.003 34.136 32.500 -0.612 0.000 1.120 187 K HN 0.474 nan 8.250 nan 0.000 0.428 188 V N 6.073 125.915 119.914 -0.120 0.000 2.448 188 V HA 0.433 4.554 4.120 0.002 0.000 0.295 188 V C -0.300 175.787 176.094 -0.011 0.000 1.025 188 V CA -0.776 61.497 62.300 -0.045 0.000 0.859 188 V CB 1.414 33.232 31.823 -0.009 0.000 0.988 188 V HN 0.712 nan 8.190 nan 0.000 0.431 189 I N 4.280 124.856 120.570 0.011 0.000 2.359 189 I HA 0.323 4.494 4.170 0.002 0.000 0.284 189 I C 0.155 176.294 176.117 0.037 0.000 1.018 189 I CA -0.391 60.913 61.300 0.007 0.000 1.173 189 I CB 1.245 39.231 38.000 -0.024 0.000 1.326 189 I HN 0.522 nan 8.210 nan 0.000 0.462 190 N N 5.045 123.761 118.700 0.027 0.000 2.402 190 N HA 0.034 4.775 4.740 0.002 0.000 0.259 190 N C 0.765 176.183 175.510 -0.152 0.000 1.167 190 N CA 0.036 53.055 53.050 -0.052 0.000 0.949 190 N CB 0.753 39.232 38.487 -0.014 0.000 1.212 190 N HN 0.652 nan 8.380 nan 0.000 0.493 191 T N 0.825 115.253 114.554 -0.210 0.000 3.186 191 T HA 0.284 4.636 4.350 0.002 0.000 0.257 191 T C 1.105 175.668 174.700 -0.229 0.000 1.029 191 T CA -0.385 61.608 62.100 -0.178 0.000 0.916 191 T CB -0.371 68.426 68.868 -0.118 0.000 1.041 191 T HN 0.344 nan 8.240 nan 0.000 0.562 192 I N 2.097 122.473 120.570 -0.323 0.000 2.598 192 I HA 0.090 4.261 4.170 0.002 0.000 0.284 192 I C 1.027 177.008 176.117 -0.227 0.000 1.140 192 I CA -0.634 60.492 61.300 -0.289 0.000 1.420 192 I CB 0.251 38.044 38.000 -0.345 0.000 1.387 192 I HN 0.357 nan 8.210 nan 0.000 0.553 193 C N 7.601 126.791 119.300 -0.183 0.000 2.527 193 C HA 0.181 4.643 4.460 0.002 0.000 0.396 193 C C 1.585 176.475 174.990 -0.167 0.000 1.289 193 C CA -0.729 58.171 59.018 -0.197 0.000 2.047 193 C CB -0.076 27.606 27.740 -0.097 0.000 2.568 193 C HN 0.920 nan 8.230 nan 0.000 0.573 194 N N 4.194 122.775 118.700 -0.198 0.000 2.461 194 N HA 0.023 4.764 4.740 0.002 0.000 0.188 194 N C 1.317 176.745 175.510 -0.137 0.000 1.134 194 N CA 0.965 53.920 53.050 -0.158 0.000 0.878 194 N CB -0.505 37.880 38.487 -0.171 0.000 0.972 194 N HN 0.762 nan 8.380 nan 0.000 0.456 195 A N 0.517 123.276 122.820 -0.102 0.000 1.917 195 A HA -0.179 4.142 4.320 0.002 0.000 0.219 195 A C 2.226 179.778 177.584 -0.054 0.000 1.182 195 A CA 2.148 54.147 52.037 -0.064 0.000 0.633 195 A CB -1.311 17.707 19.000 0.030 0.000 0.819 195 A HN 0.394 nan 8.150 nan 0.000 0.448 196 T N -0.957 113.576 114.554 -0.035 0.000 2.812 196 T HA -0.096 4.255 4.350 0.002 0.000 0.264 196 T C 2.278 176.963 174.700 -0.025 0.000 1.042 196 T CA 1.514 63.606 62.100 -0.012 0.000 1.140 196 T CB -0.303 68.564 68.868 -0.003 0.000 0.870 196 T HN 0.523 nan 8.240 nan 0.000 0.445 197 S N 0.814 116.484 115.700 -0.050 0.000 2.359 197 S HA -0.043 4.429 4.470 0.002 0.000 0.224 197 S C 2.028 176.590 174.600 -0.063 0.000 1.035 197 S CA 0.997 59.167 58.200 -0.050 0.000 1.018 197 S CB -0.547 62.616 63.200 -0.062 0.000 0.876 197 S HN 0.396 nan 8.310 nan 0.000 0.448 198 L N 0.915 122.058 121.223 -0.133 0.000 1.989 198 L HA -0.127 4.214 4.340 0.002 0.000 0.211 198 L C 2.912 179.743 176.870 -0.064 0.000 1.071 198 L CA 1.828 56.540 54.840 -0.213 0.000 0.749 198 L CB -0.571 41.108 42.059 -0.632 0.000 0.890 198 L HN 0.306 nan 8.230 nan 0.000 0.431 199 R N -0.115 120.367 120.500 -0.030 0.000 2.096 199 R HA -0.227 4.114 4.340 0.002 0.000 0.240 199 R C 2.378 178.719 176.300 0.068 0.000 1.139 199 R CA 1.921 58.071 56.100 0.082 0.000 0.952 199 R CB -0.141 30.206 30.300 0.079 0.000 0.854 199 R HN 0.475 nan 8.270 nan 0.000 0.436 200 Q N -0.494 119.327 119.800 0.036 0.000 2.079 200 Q HA -0.144 4.198 4.340 0.002 0.000 0.200 200 Q C 1.919 177.937 176.000 0.030 0.000 0.974 200 Q CA 1.172 56.994 55.803 0.032 0.000 0.840 200 Q CB 0.079 28.830 28.738 0.021 0.000 0.898 200 Q HN 0.291 nan 8.270 nan 0.000 0.430 201 E N 0.250 120.465 120.200 0.025 0.000 2.150 201 E HA -0.116 4.236 4.350 0.002 0.000 0.193 201 E C 1.982 178.609 176.600 0.046 0.000 0.985 201 E CA 0.739 57.155 56.400 0.026 0.000 0.814 201 E CB -0.284 29.425 29.700 0.016 0.000 0.752 201 E HN 0.139 nan 8.360 nan 0.000 0.466 202 S N 0.255 116.003 115.700 0.080 0.000 2.383 202 S HA -0.094 4.377 4.470 0.002 0.000 0.227 202 S C 2.086 176.719 174.600 0.055 0.000 1.026 202 S CA 0.883 59.136 58.200 0.090 0.000 0.981 202 S CB -0.014 63.280 63.200 0.157 0.000 0.818 202 S HN 0.056 nan 8.310 nan 0.000 0.472 203 V N 2.033 121.977 119.914 0.050 0.000 2.358 203 V HA -0.102 4.020 4.120 0.002 0.000 0.246 203 V C 2.561 178.664 176.094 0.015 0.000 1.047 203 V CA 1.606 63.925 62.300 0.032 0.000 1.035 203 V CB -0.514 31.328 31.823 0.032 0.000 0.658 203 V HN 0.444 nan 8.190 nan 0.000 0.452 204 K N 0.117 120.526 120.400 0.014 0.000 2.074 204 K HA -0.231 4.090 4.320 0.002 0.000 0.209 204 K C 2.217 178.819 176.600 0.004 0.000 1.048 204 K CA 1.617 57.906 56.287 0.004 0.000 0.926 204 K CB -0.227 32.276 32.500 0.005 0.000 0.713 204 K HN 0.445 nan 8.250 nan 0.000 0.444 205 K N 0.315 120.723 120.400 0.013 0.000 2.103 205 K HA -0.091 4.231 4.320 0.002 0.000 0.204 205 K C 2.080 178.686 176.600 0.010 0.000 1.052 205 K CA 0.586 56.880 56.287 0.012 0.000 0.945 205 K CB -0.059 32.452 32.500 0.018 0.000 0.722 205 K HN -0.008 nan 8.250 nan 0.000 0.443 206 L N 1.070 122.301 121.223 0.014 0.000 2.131 206 L HA 0.037 4.379 4.340 0.002 0.000 0.206 206 L C 2.164 179.039 176.870 0.009 0.000 1.087 206 L CA 1.302 56.150 54.840 0.014 0.000 0.767 206 L CB -0.643 41.428 42.059 0.020 0.000 0.917 206 L HN 0.080 nan 8.230 nan 0.000 0.441 207 A N 0.775 123.596 122.820 0.001 0.000 1.881 207 A HA -0.204 4.117 4.320 0.002 0.000 0.219 207 A C -0.236 177.339 177.584 -0.015 0.000 1.215 207 A CA 2.514 54.543 52.037 -0.013 0.000 0.648 207 A CB -2.243 16.738 19.000 -0.031 0.000 0.832 207 A HN 0.468 nan 8.150 nan 0.000 0.455 208 P HA 0.053 nan 4.420 nan 0.000 0.241 208 P C 0.781 178.079 177.300 -0.003 0.000 1.191 208 P CA 0.962 64.055 63.100 -0.013 0.000 0.771 208 P CB 0.163 31.855 31.700 -0.014 0.000 0.929 209 E N 0.167 120.369 120.200 0.003 0.000 2.463 209 E HA 0.127 4.478 4.350 0.002 0.000 0.193 209 E C 0.001 176.611 176.600 0.016 0.000 1.041 209 E CA -0.138 56.267 56.400 0.009 0.000 0.879 209 E CB 0.369 30.075 29.700 0.009 0.000 0.997 209 E HN 0.041 nan 8.360 nan 0.000 0.478 210 V N -3.458 116.468 119.914 0.019 0.000 3.130 210 V HA 0.335 4.457 4.120 0.002 0.000 0.310 210 V C 0.330 176.444 176.094 0.033 0.000 1.158 210 V CA -0.902 61.418 62.300 0.033 0.000 1.029 210 V CB 1.904 33.755 31.823 0.046 0.000 1.057 210 V HN -0.185 nan 8.190 nan 0.000 0.436 211 D N 0.435 120.866 120.400 0.052 0.000 2.120 211 D HA 0.059 4.701 4.640 0.002 0.000 0.202 211 D C 0.551 176.882 176.300 0.052 0.000 0.972 211 D CA 2.039 56.070 54.000 0.052 0.000 0.837 211 D CB 0.964 41.807 40.800 0.071 0.000 0.989 211 D HN 0.495 nan 8.370 nan 0.000 0.469 212 V N 0.928 120.896 119.914 0.090 0.000 2.656 212 V HA 0.398 4.519 4.120 0.002 0.000 0.307 212 V C -1.282 174.877 176.094 0.109 0.000 1.051 212 V CA -0.722 61.637 62.300 0.097 0.000 0.893 212 V CB 2.162 34.071 31.823 0.143 0.000 0.999 212 V HN -0.118 nan 8.190 nan 0.000 0.426 213 M N 6.891 126.526 119.600 0.058 0.000 2.205 213 M HA 0.560 5.041 4.480 0.002 0.000 0.344 213 M C -0.912 175.460 176.300 0.119 0.000 1.085 213 M CA -0.568 54.771 55.300 0.065 0.000 1.001 213 M CB 1.378 33.975 32.600 -0.004 0.000 1.626 213 M HN 0.444 nan 8.290 nan 0.000 0.442 214 I N 5.261 125.931 120.570 0.165 0.000 2.339 214 I HA 0.428 4.599 4.170 0.002 0.000 0.290 214 I C -0.234 175.968 176.117 0.142 0.000 0.994 214 I CA -0.640 60.777 61.300 0.195 0.000 1.191 214 I CB 1.236 39.388 38.000 0.253 0.000 1.343 214 I HN 0.417 nan 8.210 nan 0.000 0.458 215 I N 7.451 128.113 120.570 0.154 0.000 2.355 215 I HA 0.434 4.606 4.170 0.002 0.000 0.288 215 I C 0.189 176.386 176.117 0.134 0.000 0.999 215 I CA -0.533 60.863 61.300 0.160 0.000 1.163 215 I CB 1.480 39.617 38.000 0.227 0.000 1.316 215 I HN 0.345 nan 8.210 nan 0.000 0.454 216 I N 4.995 125.614 120.570 0.082 0.000 2.437 216 I HA 0.833 5.005 4.170 0.002 0.000 0.298 216 I C 0.588 176.742 176.117 0.062 0.000 0.984 216 I CA -0.194 61.111 61.300 0.008 0.000 1.214 216 I CB 1.956 39.934 38.000 -0.036 0.000 1.365 216 I HN 0.721 nan 8.210 nan 0.000 0.469 217 G N 2.830 111.657 108.800 0.045 0.000 2.347 217 G HA2 0.395 4.356 3.960 0.002 0.000 0.303 217 G HA3 0.395 4.356 3.960 0.002 0.000 0.303 217 G C -0.760 174.255 174.900 0.190 0.000 1.481 217 G CA -0.533 44.644 45.100 0.127 0.000 0.914 217 G HN 0.867 nan 8.290 nan 0.000 0.638 218 G N -0.363 108.521 108.800 0.140 0.000 2.491 218 G HA2 0.415 4.377 3.960 0.002 0.000 0.238 218 G HA3 0.415 4.377 3.960 0.002 0.000 0.238 218 G C 0.925 175.929 174.900 0.174 0.000 1.277 218 G CA 0.105 45.284 45.100 0.131 0.000 0.851 218 G HN 0.775 nan 8.290 nan 0.000 0.573 219 K N 0.999 121.499 120.400 0.167 0.000 2.147 219 K HA -0.135 4.186 4.320 0.002 0.000 0.205 219 K C 2.081 178.699 176.600 0.029 0.000 1.049 219 K CA 1.513 57.866 56.287 0.109 0.000 0.936 219 K CB 0.040 32.600 32.500 0.100 0.000 0.722 219 K HN 0.649 nan 8.250 nan 0.000 0.446 220 N N 0.460 119.191 118.700 0.051 0.000 2.467 220 N HA -0.089 4.652 4.740 0.002 0.000 0.184 220 N C 0.310 175.854 175.510 0.056 0.000 1.106 220 N CA 0.332 53.409 53.050 0.045 0.000 0.892 220 N CB 0.023 38.536 38.487 0.044 0.000 0.969 220 N HN -0.131 nan 8.380 nan 0.000 0.454 221 S N -0.089 115.650 115.700 0.064 0.000 2.437 221 S HA 0.336 4.808 4.470 0.002 0.000 0.304 221 S C 1.453 176.082 174.600 0.048 0.000 1.167 221 S CA -0.244 58.000 58.200 0.074 0.000 1.106 221 S CB -0.177 63.077 63.200 0.091 0.000 1.099 221 S HN 0.420 nan 8.310 nan 0.000 0.524 222 G N 4.739 113.575 108.800 0.060 0.000 2.476 222 G HA2 -0.259 3.703 3.960 0.002 0.000 0.218 222 G HA3 -0.259 3.703 3.960 0.002 0.000 0.218 222 G C 1.268 176.206 174.900 0.063 0.000 1.164 222 G CA 0.985 46.121 45.100 0.060 0.000 0.768 222 G HN 0.772 nan 8.290 nan 0.000 0.560 223 N N -0.529 118.209 118.700 0.064 0.000 2.457 223 N HA -0.007 4.735 4.740 0.002 0.000 0.180 223 N C 2.129 177.676 175.510 0.061 0.000 1.050 223 N CA 0.904 53.992 53.050 0.064 0.000 0.906 223 N CB 0.100 38.624 38.487 0.062 0.000 0.968 223 N HN 0.218 nan 8.380 nan 0.000 0.445 224 T N 0.305 114.890 114.554 0.051 0.000 2.777 224 T HA -0.039 4.312 4.350 0.002 0.000 0.266 224 T C 1.735 176.416 174.700 -0.032 0.000 1.040 224 T CA 0.870 62.995 62.100 0.042 0.000 1.141 224 T CB -0.038 68.872 68.868 0.071 0.000 0.868 224 T HN 0.194 nan 8.240 nan 0.000 0.444 225 R N 0.499 120.947 120.500 -0.087 0.000 2.152 225 R HA 0.029 4.370 4.340 0.002 0.000 0.232 225 R C 2.637 178.939 176.300 0.002 0.000 1.117 225 R CA 1.011 57.014 56.100 -0.161 0.000 0.981 225 R CB -0.128 30.127 30.300 -0.075 0.000 0.870 225 R HN 0.243 nan 8.270 nan 0.000 0.451 226 R N 0.530 121.102 120.500 0.120 0.000 2.073 226 R HA 0.008 4.350 4.340 0.002 0.000 0.229 226 R C 2.215 178.584 176.300 0.114 0.000 1.120 226 R CA 0.785 56.998 56.100 0.190 0.000 0.967 226 R CB -0.090 30.285 30.300 0.126 0.000 0.862 226 R HN 0.152 nan 8.270 nan 0.000 0.436 227 L N -0.324 120.941 121.223 0.071 0.000 2.042 227 L HA -0.259 4.083 4.340 0.002 0.000 0.210 227 L C 2.255 179.149 176.870 0.040 0.000 1.076 227 L CA 1.536 56.411 54.840 0.057 0.000 0.749 227 L CB -0.589 41.513 42.059 0.072 0.000 0.893 227 L HN 0.308 nan 8.230 nan 0.000 0.432 228 Y N -0.112 120.117 120.300 -0.118 0.000 2.097 228 Y HA -0.338 4.214 4.550 0.003 0.000 0.282 228 Y C 2.462 178.254 175.900 -0.179 0.000 1.152 228 Y CA 1.642 59.621 58.100 -0.201 0.000 1.136 228 Y CB -0.816 37.422 38.460 -0.371 0.000 0.975 228 Y HN 0.057 nan 8.280 nan 0.000 0.498 229 Y N -0.314 119.856 120.300 -0.217 0.000 2.128 229 Y HA -0.294 4.256 4.550 0.001 0.000 0.284 229 Y C 2.755 178.506 175.900 -0.249 0.000 1.154 229 Y CA 1.510 59.432 58.100 -0.296 0.000 1.149 229 Y CB -0.493 37.907 38.460 -0.099 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 I N -0.975 119.605 120.570 0.018 0.000 2.194 230 I HA -0.377 3.794 4.170 0.002 0.000 0.246 230 I C 2.613 178.684 176.117 -0.078 0.000 1.093 230 I CA 1.850 63.138 61.300 -0.019 0.000 1.355 230 I CB -0.214 37.790 38.000 0.008 0.000 1.046 230 I HN 0.218 nan 8.210 nan 0.000 0.413 231 S N 0.534 116.159 115.700 -0.125 0.000 2.357 231 S HA -0.233 4.239 4.470 0.002 0.000 0.221 231 S C 2.061 176.529 174.600 -0.221 0.000 1.031 231 S CA 1.641 59.755 58.200 -0.142 0.000 0.982 231 S CB -0.227 62.904 63.200 -0.115 0.000 0.853 231 S HN 0.385 nan 8.310 nan 0.000 0.458 232 K N 1.631 121.798 120.400 -0.389 0.000 2.211 232 K HA -0.053 4.268 4.320 0.002 0.000 0.204 232 K C 1.996 178.450 176.600 -0.243 0.000 1.047 232 K CA 1.782 57.808 56.287 -0.435 0.000 0.935 232 K CB -0.374 31.651 32.500 -0.791 0.000 0.728 232 K HN 0.589 nan 8.250 nan 0.000 0.452 233 E N -0.384 119.711 120.200 -0.175 0.000 2.152 233 E HA -0.097 4.255 4.350 0.002 0.000 0.192 233 E C 1.342 177.888 176.600 -0.090 0.000 0.983 233 E CA 0.861 57.197 56.400 -0.106 0.000 0.818 233 E CB 0.111 29.767 29.700 -0.074 0.000 0.758 233 E HN 0.373 nan 8.360 nan 0.000 0.467 234 L N 0.033 121.199 121.223 -0.094 0.000 2.590 234 L HA 0.216 4.557 4.340 0.002 0.000 0.227 234 L C 0.581 177.405 176.870 -0.075 0.000 1.099 234 L CA -0.166 54.632 54.840 -0.070 0.000 0.872 234 L CB 0.462 42.489 42.059 -0.053 0.000 1.088 234 L HN -0.010 nan 8.230 nan 0.000 0.479 235 N N -0.218 118.418 118.700 -0.107 0.000 2.616 235 N HA 0.151 4.893 4.740 0.002 0.000 0.281 235 N C -2.339 173.069 175.510 -0.170 0.000 1.145 235 N CA -1.233 51.750 53.050 -0.111 0.000 0.919 235 N CB 2.031 40.463 38.487 -0.090 0.000 1.509 235 N HN -0.308 nan 8.380 nan 0.000 0.537 236 P HA -0.078 nan 4.420 nan 0.000 0.219 236 P C -0.006 177.097 177.300 -0.327 0.000 1.146 236 P CA 1.011 63.990 63.100 -0.202 0.000 0.808 236 P CB 0.321 31.942 31.700 -0.132 0.000 0.779 237 N N 0.200 118.720 118.700 -0.300 0.000 2.623 237 N HA 0.046 4.787 4.740 0.002 0.000 0.263 237 N C -0.085 175.081 175.510 -0.573 0.000 1.218 237 N CA 0.492 53.282 53.050 -0.434 0.000 0.949 237 N CB -0.386 38.025 38.487 -0.127 0.000 1.270 237 N HN 0.122 nan 8.380 nan 0.000 0.507 238 T N 0.829 115.014 114.554 -0.616 0.000 2.806 238 T HA 0.365 4.716 4.350 0.002 0.000 0.290 238 T C -0.406 173.918 174.700 -0.627 0.000 0.966 238 T CA -0.020 61.824 62.100 -0.426 0.000 1.060 238 T CB 0.554 69.249 68.868 -0.289 0.000 0.927 238 T HN 0.083 nan 8.240 nan 0.000 0.485 239 Y N 1.629 121.855 120.300 -0.123 0.000 2.391 239 Y HA 0.324 4.875 4.550 0.002 0.000 0.341 239 Y C 0.373 176.237 175.900 -0.059 0.000 0.965 239 Y CA -1.133 56.801 58.100 -0.277 0.000 1.067 239 Y CB 1.284 39.154 38.460 -0.984 0.000 1.199 239 Y HN 0.640 nan 8.280 nan 0.000 0.450 240 H N 5.240 124.229 119.070 -0.136 0.000 2.527 240 H HA 0.668 5.225 4.556 0.002 0.000 0.321 240 H C -1.018 174.292 175.328 -0.030 0.000 1.087 240 H CA -0.479 55.477 56.048 -0.153 0.000 1.337 240 H CB 0.963 30.424 29.762 -0.501 0.000 1.440 240 H HN 0.860 nan 8.280 nan 0.000 0.490 241 I N 0.959 121.170 120.570 -0.598 0.000 2.865 241 I HA 0.328 4.500 4.170 0.002 0.000 0.302 241 I C -0.038 175.814 176.117 -0.442 0.000 1.140 241 I CA -0.853 60.211 61.300 -0.394 0.000 1.021 241 I CB 2.712 40.696 38.000 -0.027 0.000 1.233 241 I HN 0.498 nan 8.210 nan 0.000 0.427 242 E N 1.334 121.379 120.200 -0.259 0.000 2.307 242 E HA 0.172 4.524 4.350 0.002 0.000 0.195 242 E C -0.308 176.235 176.600 -0.096 0.000 0.975 242 E CA 0.554 56.868 56.400 -0.144 0.000 0.878 242 E CB 0.725 30.381 29.700 -0.073 0.000 0.845 242 E HN 0.767 nan 8.360 nan 0.000 0.488 243 T N -0.685 113.824 114.554 -0.075 0.000 2.900 243 T HA 0.358 4.709 4.350 0.002 0.000 0.303 243 T C 0.504 175.183 174.700 -0.035 0.000 1.142 243 T CA -0.219 61.850 62.100 -0.052 0.000 1.007 243 T CB 1.817 70.669 68.868 -0.026 0.000 1.156 243 T HN -0.007 nan 8.240 nan 0.000 0.490 244 A N 1.080 123.882 122.820 -0.030 0.000 2.032 244 A HA -0.125 4.197 4.320 0.002 0.000 0.221 244 A C 2.016 179.581 177.584 -0.031 0.000 1.165 244 A CA 1.471 53.496 52.037 -0.020 0.000 0.645 244 A CB -0.447 18.540 19.000 -0.021 0.000 0.807 244 A HN 0.781 nan 8.150 nan 0.000 0.453 245 E N 0.275 120.456 120.200 -0.032 0.000 2.209 245 E HA -0.204 4.148 4.350 0.002 0.000 0.196 245 E C 1.645 178.201 176.600 -0.072 0.000 0.993 245 E CA 1.474 57.847 56.400 -0.045 0.000 0.819 245 E CB -0.327 29.356 29.700 -0.029 0.000 0.745 245 E HN 0.831 nan 8.360 nan 0.000 0.477 246 E N 0.194 120.358 120.200 -0.060 0.000 2.371 246 E HA 0.023 4.374 4.350 0.002 0.000 0.194 246 E C 0.349 176.818 176.600 -0.218 0.000 1.012 246 E CA -0.199 56.154 56.400 -0.078 0.000 0.860 246 E CB 0.055 29.759 29.700 0.005 0.000 0.811 246 E HN 0.159 nan 8.360 nan 0.000 0.502 247 L N 3.066 124.189 121.223 -0.165 0.000 2.742 247 L HA -0.059 4.283 4.340 0.002 0.000 0.275 247 L C 0.195 176.754 176.870 -0.519 0.000 1.141 247 L CA 0.316 55.011 54.840 -0.242 0.000 0.987 247 L CB -0.145 41.945 42.059 0.052 0.000 1.319 247 L HN 0.031 nan 8.230 nan 0.000 0.478 248 Q N 5.682 124.694 119.800 -1.314 0.000 2.288 248 Q HA 0.111 4.452 4.340 0.002 0.000 0.258 248 Q C -1.413 174.206 176.000 -0.634 0.000 0.957 248 Q CA -1.740 53.404 55.803 -1.098 0.000 0.919 248 Q CB 1.068 28.830 28.738 -1.626 0.000 1.185 248 Q HN 0.342 nan 8.270 nan 0.000 0.408 249 P HA -0.256 nan 4.420 nan 0.000 0.218 249 P C 0.874 178.153 177.300 -0.034 0.000 1.146 249 P CA 1.203 64.286 63.100 -0.028 0.000 0.813 249 P CB 0.276 31.942 31.700 -0.057 0.000 0.778 250 E N -1.177 118.908 120.200 -0.191 0.000 2.085 250 E HA -0.208 4.144 4.350 0.002 0.000 0.194 250 E C 1.323 177.905 176.600 -0.029 0.000 0.994 250 E CA 1.096 57.436 56.400 -0.101 0.000 0.801 250 E CB -0.340 29.296 29.700 -0.106 0.000 0.743 250 E HN 0.218 nan 8.360 nan 0.000 0.453 251 W N -0.545 120.529 121.300 -0.376 0.000 2.421 251 W HA -0.076 4.585 4.660 0.002 0.000 0.270 251 W C 1.087 177.224 176.519 -0.636 0.000 1.233 251 W CA 0.431 57.383 57.345 -0.654 0.000 1.226 251 W CB -0.771 27.950 29.460 -1.232 0.000 1.121 251 W HN 0.104 nan 8.180 nan 0.000 0.579 252 F N 0.207 120.242 119.950 0.143 0.000 2.668 252 F HA 0.280 4.809 4.527 0.002 0.000 0.297 252 F C 0.894 176.732 175.800 0.063 0.000 1.124 252 F CA -0.494 57.565 58.000 0.098 0.000 1.353 252 F CB -0.449 38.587 39.000 0.061 0.000 0.992 252 F HN -0.465 nan 8.300 nan 0.000 0.524 253 R N 0.433 121.023 120.500 0.151 0.000 2.347 253 R HA 0.367 4.709 4.340 0.002 0.000 0.304 253 R C 1.206 177.565 176.300 0.098 0.000 1.072 253 R CA 0.380 56.544 56.100 0.107 0.000 0.980 253 R CB 0.439 30.782 30.300 0.071 0.000 0.986 253 R HN 0.422 nan 8.270 nan 0.000 0.448 254 G N 1.732 110.583 108.800 0.086 0.000 2.249 254 G HA2 -0.257 3.705 3.960 0.002 0.000 0.273 254 G HA3 -0.257 3.705 3.960 0.002 0.000 0.273 254 G C 0.083 175.030 174.900 0.079 0.000 1.036 254 G CA 0.154 45.296 45.100 0.069 0.000 0.824 254 G HN 0.395 nan 8.290 nan 0.000 0.504 255 V N -0.388 119.591 119.914 0.108 0.000 2.617 255 V HA 0.520 4.642 4.120 0.002 0.000 0.298 255 V C 1.348 177.499 176.094 0.095 0.000 1.048 255 V CA 0.393 62.765 62.300 0.120 0.000 0.964 255 V CB 1.783 33.726 31.823 0.199 0.000 1.004 255 V HN 0.360 nan 8.190 nan 0.000 0.466 256 K N 2.457 122.905 120.400 0.079 0.000 2.312 256 K HA 0.316 4.637 4.320 0.002 0.000 0.206 256 K C 0.480 177.117 176.600 0.061 0.000 1.121 256 K CA 0.008 56.331 56.287 0.059 0.000 0.923 256 K CB 0.559 33.085 32.500 0.044 0.000 1.162 256 K HN 0.562 nan 8.250 nan 0.000 0.478 257 R N 1.186 121.727 120.500 0.067 0.000 2.387 257 R HA 0.384 4.725 4.340 0.002 0.000 0.314 257 R C -1.265 175.094 176.300 0.097 0.000 0.958 257 R CA -0.640 55.499 56.100 0.066 0.000 0.846 257 R CB 2.426 32.755 30.300 0.048 0.000 1.147 257 R HN -0.094 nan 8.270 nan 0.000 0.447 258 V N 1.924 121.901 119.914 0.106 0.000 2.459 258 V HA 0.557 4.679 4.120 0.002 0.000 0.295 258 V C 0.482 176.640 176.094 0.106 0.000 1.029 258 V CA -0.838 61.552 62.300 0.150 0.000 0.874 258 V CB 1.844 33.783 31.823 0.194 0.000 0.985 258 V HN 0.937 nan 8.190 nan 0.000 0.438 259 G N 4.415 113.280 108.800 0.109 0.000 2.356 259 G HA2 0.755 4.716 3.960 0.002 0.000 0.322 259 G HA3 0.755 4.716 3.960 0.002 0.000 0.322 259 G C -0.922 174.035 174.900 0.095 0.000 1.125 259 G CA -0.478 44.670 45.100 0.080 0.000 0.885 259 G HN 0.610 nan 8.290 nan 0.000 0.467 260 I N 1.207 121.818 120.570 0.069 0.000 2.466 260 I HA 0.463 4.635 4.170 0.002 0.000 0.289 260 I C 0.036 176.182 176.117 0.047 0.000 1.026 260 I CA -0.521 60.819 61.300 0.067 0.000 1.078 260 I CB 2.235 40.265 38.000 0.049 0.000 1.249 260 I HN 0.509 nan 8.210 nan 0.000 0.429 261 S N 3.743 119.476 115.700 0.055 0.000 2.740 261 S HA 0.970 5.441 4.470 0.002 0.000 0.300 261 S C -1.378 173.249 174.600 0.046 0.000 1.147 261 S CA -0.420 57.808 58.200 0.047 0.000 0.871 261 S CB 2.098 65.332 63.200 0.057 0.000 1.173 261 S HN 0.758 nan 8.310 nan 0.000 0.510 262 A N 0.294 123.141 122.820 0.044 0.000 2.594 262 A HA 0.774 5.095 4.320 0.002 0.000 0.295 262 A C 0.073 177.695 177.584 0.064 0.000 1.071 262 A CA -0.239 51.821 52.037 0.039 0.000 0.685 262 A CB 0.777 19.765 19.000 -0.021 0.000 1.285 262 A HN 1.130 nan 8.150 nan 0.000 0.405 263 G N -0.479 108.369 108.800 0.081 0.000 2.684 263 G HA2 0.526 4.488 3.960 0.002 0.000 0.255 263 G HA3 0.526 4.488 3.960 0.002 0.000 0.255 263 G C 1.112 176.086 174.900 0.123 0.000 1.219 263 G CA 0.264 45.423 45.100 0.098 0.000 0.901 263 G HN 1.814 nan 8.290 nan 0.000 0.548 264 A N -0.655 122.247 122.820 0.137 0.000 2.172 264 A HA 0.131 4.452 4.320 0.002 0.000 0.216 264 A C 2.153 179.897 177.584 0.267 0.000 1.154 264 A CA 1.733 53.877 52.037 0.179 0.000 0.701 264 A CB -0.076 18.996 19.000 0.120 0.000 0.789 264 A HN 0.426 nan 8.150 nan 0.000 0.465 265 S N -0.258 115.582 115.700 0.234 0.000 2.572 265 S HA 0.124 4.595 4.470 0.002 0.000 0.228 265 S C 0.099 174.911 174.600 0.353 0.000 0.963 265 S CA -0.102 58.273 58.200 0.291 0.000 0.939 265 S CB 0.188 63.495 63.200 0.178 0.000 0.804 265 S HN 0.475 nan 8.310 nan 0.000 0.480 266 T N 5.300 119.970 114.554 0.193 0.000 2.743 266 T HA 0.349 4.701 4.350 0.002 0.000 0.292 266 T C -2.605 171.739 174.700 -0.593 0.000 0.972 266 T CA -1.482 60.547 62.100 -0.119 0.000 0.967 266 T CB 1.488 70.281 68.868 -0.125 0.000 0.926 266 T HN 0.089 nan 8.240 nan 0.000 0.459 267 P HA 0.273 nan 4.420 nan 0.000 0.276 267 P C 0.189 177.050 177.300 -0.732 0.000 1.244 267 P CA -0.401 62.000 63.100 -1.164 0.000 0.801 267 P CB 1.012 32.360 31.700 -0.587 0.000 1.006 268 D N 0.600 120.698 120.400 -0.503 0.000 2.218 268 D HA -0.126 4.516 4.640 0.002 0.000 0.204 268 D C 1.786 178.006 176.300 -0.134 0.000 0.976 268 D CA 1.213 55.065 54.000 -0.246 0.000 0.853 268 D CB -0.360 40.369 40.800 -0.118 0.000 0.939 268 D HN 0.606 nan 8.370 nan 0.000 0.481 269 W N 0.725 121.945 121.300 -0.133 0.000 2.467 269 W HA 0.014 4.675 4.660 0.002 0.000 0.275 269 W C 1.611 178.088 176.519 -0.070 0.000 1.239 269 W CA 0.137 57.432 57.345 -0.082 0.000 1.266 269 W CB -1.000 28.423 29.460 -0.062 0.000 1.112 269 W HN -0.057 nan 8.180 nan 0.000 0.576 270 I N 1.348 121.449 120.570 -0.782 0.000 2.286 270 I HA -0.270 3.901 4.170 0.002 0.000 0.245 270 I C 2.677 178.623 176.117 -0.284 0.000 1.104 270 I CA 1.419 62.330 61.300 -0.649 0.000 1.397 270 I CB -0.458 37.035 38.000 -0.844 0.000 1.072 270 I HN -0.205 nan 8.210 nan 0.000 0.417 271 I N 0.495 120.914 120.570 -0.253 0.000 2.264 271 I HA -0.270 3.901 4.170 0.002 0.000 0.248 271 I C 2.432 178.504 176.117 -0.075 0.000 1.111 271 I CA 1.217 62.435 61.300 -0.137 0.000 1.382 271 I CB -0.474 37.451 38.000 -0.126 0.000 1.060 271 I HN 0.245 nan 8.210 nan 0.000 0.418 272 E N 0.675 120.845 120.200 -0.051 0.000 2.106 272 E HA -0.203 4.149 4.350 0.002 0.000 0.192 272 E C 2.152 178.753 176.600 0.002 0.000 0.984 272 E CA 0.978 57.374 56.400 -0.008 0.000 0.806 272 E CB -0.302 29.416 29.700 0.030 0.000 0.750 272 E HN 0.600 nan 8.360 nan 0.000 0.458 273 Q N 0.335 120.143 119.800 0.015 0.000 2.096 273 Q HA -0.114 4.227 4.340 0.002 0.000 0.204 273 Q C 2.361 178.351 176.000 -0.017 0.000 0.982 273 Q CA 1.374 57.190 55.803 0.023 0.000 0.850 273 Q CB -0.038 28.731 28.738 0.052 0.000 0.901 273 Q HN 0.123 nan 8.270 nan 0.000 0.422 274 V N 1.256 121.149 119.914 -0.036 0.000 2.307 274 V HA -0.276 3.846 4.120 0.002 0.000 0.245 274 V C 2.320 178.387 176.094 -0.046 0.000 1.045 274 V CA 1.966 64.247 62.300 -0.032 0.000 1.024 274 V CB -0.554 31.256 31.823 -0.020 0.000 0.651 274 V HN 0.344 nan 8.190 nan 0.000 0.449 275 K N 0.916 121.291 120.400 -0.041 0.000 2.032 275 K HA -0.216 4.105 4.320 0.002 0.000 0.209 275 K C 2.204 178.762 176.600 -0.070 0.000 1.048 275 K CA 2.154 58.411 56.287 -0.050 0.000 0.927 275 K CB -0.252 32.228 32.500 -0.033 0.000 0.712 275 K HN 0.617 nan 8.250 nan 0.000 0.441 276 S N 0.038 115.707 115.700 -0.053 0.000 2.489 276 S HA -0.029 4.442 4.470 0.002 0.000 0.228 276 S C 1.787 176.341 174.600 -0.075 0.000 0.995 276 S CA 0.426 58.592 58.200 -0.056 0.000 0.934 276 S CB 0.074 63.256 63.200 -0.031 0.000 0.771 276 S HN 0.251 nan 8.310 nan 0.000 0.522 277 R N 2.137 122.587 120.500 -0.084 0.000 2.093 277 R HA 0.270 4.611 4.340 0.002 0.000 0.224 277 R C 1.783 177.969 176.300 -0.189 0.000 1.101 277 R CA 1.142 57.178 56.100 -0.106 0.000 0.979 277 R CB -1.209 29.043 30.300 -0.080 0.000 0.877 277 R HN 0.518 nan 8.270 nan 0.000 0.441 278 I N 0.637 121.054 120.570 -0.254 0.000 2.226 278 I HA -0.279 3.892 4.170 0.002 0.000 0.245 278 I C 2.234 178.151 176.117 -0.334 0.000 1.100 278 I CA 1.522 62.537 61.300 -0.475 0.000 1.374 278 I CB -0.263 37.443 38.000 -0.490 0.000 1.057 278 I HN 0.281 nan 8.210 nan 0.000 0.413 279 Q N 0.059 119.743 119.800 -0.193 0.000 2.226 279 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 279 Q C 2.101 178.035 176.000 -0.109 0.000 0.975 279 Q CA 1.190 56.917 55.803 -0.127 0.000 0.866 279 Q CB -0.047 28.642 28.738 -0.083 0.000 0.915 279 Q HN 0.463 nan 8.270 nan 0.000 0.440 280 E N 0.442 120.573 120.200 -0.115 0.000 2.216 280 E HA -0.113 4.238 4.350 0.002 0.000 0.192 280 E C 1.740 178.283 176.600 -0.095 0.000 0.988 280 E CA 0.406 56.753 56.400 -0.089 0.000 0.834 280 E CB 0.159 29.813 29.700 -0.077 0.000 0.772 280 E HN 0.377 nan 8.360 nan 0.000 0.479 281 I N 0.824 121.308 120.570 -0.143 0.000 2.353 281 I HA -0.188 3.983 4.170 0.002 0.000 0.248 281 I C 1.264 177.333 176.117 -0.080 0.000 1.119 281 I CA 0.229 61.455 61.300 -0.122 0.000 1.417 281 I CB 0.059 37.942 38.000 -0.195 0.000 1.078 281 I HN 0.176 nan 8.210 nan 0.000 0.421 282 C N 0.000 119.237 119.300 -0.105 0.000 2.653 282 C HA 0.000 4.461 4.460 0.002 0.000 0.325 282 C CA 0.000 58.987 59.018 -0.052 0.000 1.963 282 C CB 0.000 27.712 27.740 -0.047 0.000 2.134 282 C HN 0.000 nan 8.230 nan 0.000 0.568