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 1iz9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAPVRVAVT GAAGQIGYSL LFRIAAGEML GKDQPVILQL LEIPQAMKAL DATA SEQUENCE EGVVMELEDC AFPLLAGLEA TDDPKVAFKD ADYALLVGAA PRKAGMERRD DATA SEQUENCE LLQVNGKIFT EQGRALAEVA KKDVKVLVVG NPANTNALIA YKNAPGLNPR DATA SEQUENCE NFTAMTRLDH NRAKAQLAKK TGTGVDRIRR MTVWGNHSST MFPDLFHAEV DATA SEQUENCE DGRPALELVD MEWYEKVFIP TVAQRGAAII QARGASSAAS AANAAIEHIR DATA SEQUENCE DWALGTPEGD WVSMAVPSQG EYGIPEGIVY SFPVTAKDGA YRVVEGLEIN DATA SEQUENCE EFARKRMEIT AQELLDEMEQ VKALGLI 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 1.235 121.634 120.400 -0.000 0.000 2.118 2 K HA 0.882 5.202 4.320 0.001 0.000 0.267 2 K C -0.147 176.453 176.600 0.000 0.000 0.991 2 K CA -0.512 55.774 56.287 -0.000 0.000 0.916 2 K CB 1.737 34.236 32.500 -0.001 0.000 1.041 2 K HN 0.913 nan 8.250 nan 0.000 0.455 3 A N 4.000 126.821 122.820 0.001 0.000 2.425 3 A HA 0.268 4.588 4.320 0.001 0.000 0.249 3 A C -2.220 175.366 177.584 0.003 0.000 1.084 3 A CA -1.167 50.871 52.037 0.001 0.000 0.781 3 A CB -0.373 18.626 19.000 -0.001 0.000 1.019 3 A HN 0.397 nan 8.150 nan 0.000 0.490 4 P HA 0.261 nan 4.420 nan 0.000 0.268 4 P C -0.416 176.892 177.300 0.013 0.000 1.205 4 P CA -0.012 63.091 63.100 0.005 0.000 0.771 4 P CB 0.640 32.341 31.700 0.003 0.000 0.858 5 V N 0.812 120.742 119.914 0.027 0.000 2.667 5 V HA 0.608 4.728 4.120 0.001 0.000 0.308 5 V C -0.156 175.972 176.094 0.058 0.000 1.048 5 V CA -1.111 61.223 62.300 0.056 0.000 0.928 5 V CB 2.062 33.966 31.823 0.136 0.000 1.004 5 V HN 0.299 nan 8.190 nan 0.000 0.444 6 R N 2.219 122.755 120.500 0.060 0.000 2.265 6 R HA 0.724 5.065 4.340 0.001 0.000 0.319 6 R C -1.222 175.138 176.300 0.099 0.000 1.006 6 R CA -0.542 55.591 56.100 0.056 0.000 0.880 6 R CB 1.866 32.188 30.300 0.037 0.000 1.077 6 R HN 0.692 nan 8.270 nan 0.000 0.454 7 V N 2.730 122.692 119.914 0.079 0.000 2.357 7 V HA 0.473 4.594 4.120 0.001 0.000 0.284 7 V C 0.036 176.179 176.094 0.082 0.000 1.018 7 V CA -0.857 61.499 62.300 0.093 0.000 0.841 7 V CB 1.479 33.315 31.823 0.021 0.000 0.991 7 V HN 0.890 nan 8.190 nan 0.000 0.437 8 A N 5.101 128.001 122.820 0.133 0.000 2.301 8 A HA 0.854 5.175 4.320 0.001 0.000 0.312 8 A C -0.620 177.064 177.584 0.166 0.000 1.182 8 A CA -0.450 51.694 52.037 0.179 0.000 0.826 8 A CB 1.140 20.373 19.000 0.389 0.000 1.134 8 A HN 0.724 nan 8.150 nan 0.000 0.501 9 V N 2.417 122.402 119.914 0.117 0.000 2.623 9 V HA 0.556 4.677 4.120 0.001 0.000 0.304 9 V C 0.416 176.562 176.094 0.087 0.000 1.054 9 V CA -0.214 62.146 62.300 0.099 0.000 0.882 9 V CB 1.802 33.651 31.823 0.045 0.000 1.002 9 V HN 1.140 nan 8.190 nan 0.000 0.424 10 T N 0.192 114.816 114.554 0.117 0.000 2.912 10 T HA 0.626 4.976 4.350 0.001 0.000 0.280 10 T C 1.044 175.782 174.700 0.063 0.000 0.989 10 T CA 0.202 62.347 62.100 0.075 0.000 0.995 10 T CB 1.490 70.424 68.868 0.109 0.000 1.077 10 T HN 2.115 nan 8.240 nan 0.000 0.531 11 G N 0.026 108.850 108.800 0.039 0.000 2.283 11 G HA2 -0.116 3.844 3.960 0.001 0.000 0.280 11 G HA3 -0.116 3.844 3.960 0.001 0.000 0.280 11 G C 1.021 175.955 174.900 0.056 0.000 1.029 11 G CA 0.318 45.446 45.100 0.047 0.000 0.840 11 G HN 1.503 nan 8.290 nan 0.000 0.505 12 A N -0.691 122.156 122.820 0.045 0.000 2.024 12 A HA 0.335 4.655 4.320 0.001 0.000 0.220 12 A C 2.553 180.187 177.584 0.085 0.000 1.164 12 A CA 2.066 54.136 52.037 0.054 0.000 0.643 12 A CB -0.264 18.752 19.000 0.026 0.000 0.806 12 A HN 1.824 nan 8.150 nan 0.000 0.451 13 A N -0.687 122.175 122.820 0.070 0.000 2.275 13 A HA 0.506 4.827 4.320 0.001 0.000 0.212 13 A C 1.284 178.911 177.584 0.071 0.000 1.201 13 A CA 0.592 52.677 52.037 0.080 0.000 0.843 13 A CB -0.647 18.379 19.000 0.044 0.000 0.873 13 A HN 0.638 nan 8.150 nan 0.000 0.492 14 G N -1.554 107.294 108.800 0.080 0.000 2.588 14 G HA2 0.335 4.295 3.960 0.001 0.000 0.281 14 G HA3 0.335 4.295 3.960 0.001 0.000 0.281 14 G C 0.478 175.443 174.900 0.109 0.000 1.236 14 G CA -0.194 44.949 45.100 0.071 0.000 0.969 14 G HN 0.379 nan 8.290 nan 0.000 0.504 15 Q N -0.864 118.989 119.800 0.088 0.000 2.061 15 Q HA -0.101 4.239 4.340 0.001 0.000 0.204 15 Q C 2.574 178.670 176.000 0.159 0.000 0.984 15 Q CA 1.400 57.274 55.803 0.118 0.000 0.846 15 Q CB -0.172 28.612 28.738 0.077 0.000 0.902 15 Q HN 0.615 nan 8.270 nan 0.000 0.421 16 I N 0.200 120.843 120.570 0.120 0.000 2.226 16 I HA -0.214 3.957 4.170 0.001 0.000 0.245 16 I C 2.317 178.512 176.117 0.130 0.000 1.100 16 I CA 1.177 62.543 61.300 0.110 0.000 1.374 16 I CB -0.643 37.407 38.000 0.083 0.000 1.057 16 I HN 0.330 nan 8.210 nan 0.000 0.413 17 G N -0.282 108.602 108.800 0.139 0.000 2.422 17 G HA2 -0.325 3.636 3.960 0.001 0.000 0.218 17 G HA3 -0.325 3.636 3.960 0.001 0.000 0.218 17 G C 1.620 176.652 174.900 0.219 0.000 1.146 17 G CA 0.524 45.708 45.100 0.141 0.000 0.769 17 G HN 0.333 nan 8.290 nan 0.000 0.547 18 Y N 1.881 122.267 120.300 0.143 0.000 2.352 18 Y HA -0.056 4.494 4.550 0.001 0.000 0.292 18 Y C 2.924 178.993 175.900 0.280 0.000 1.136 18 Y CA 1.435 59.679 58.100 0.241 0.000 1.227 18 Y CB 0.137 38.693 38.460 0.159 0.000 0.991 18 Y HN 0.227 nan 8.280 nan 0.000 0.545 19 S N -0.597 115.224 115.700 0.203 0.000 2.421 19 S HA -0.061 4.409 4.470 0.001 0.000 0.224 19 S C 1.786 176.454 174.600 0.114 0.000 1.035 19 S CA 0.764 59.028 58.200 0.106 0.000 0.953 19 S CB -0.393 62.867 63.200 0.099 0.000 0.810 19 S HN 0.368 nan 8.310 nan 0.000 0.497 20 L N 2.300 123.586 121.223 0.105 0.000 2.005 20 L HA 0.084 4.424 4.340 0.001 0.000 0.207 20 L C 1.950 178.826 176.870 0.010 0.000 1.072 20 L CA 1.585 56.457 54.840 0.054 0.000 0.744 20 L CB -0.699 41.386 42.059 0.042 0.000 0.895 20 L HN 0.254 nan 8.230 nan 0.000 0.433 21 L N -1.529 119.680 121.223 -0.023 0.000 2.012 21 L HA -0.256 4.085 4.340 0.001 0.000 0.210 21 L C 2.488 179.170 176.870 -0.314 0.000 1.073 21 L CA 1.505 56.221 54.840 -0.207 0.000 0.748 21 L CB -0.777 41.077 42.059 -0.343 0.000 0.891 21 L HN 0.206 nan 8.230 nan 0.000 0.431 22 F N -0.045 119.846 119.950 -0.098 0.000 2.171 22 F HA -0.141 4.387 4.527 0.001 0.000 0.300 22 F C 2.699 178.369 175.800 -0.217 0.000 1.090 22 F CA 1.087 59.040 58.000 -0.079 0.000 1.293 22 F CB -0.495 38.523 39.000 0.029 0.000 1.013 22 F HN -0.080 nan 8.300 nan 0.000 0.486 23 R N 0.059 120.565 120.500 0.011 0.000 2.115 23 R HA -0.022 4.318 4.340 0.001 0.000 0.226 23 R C 2.201 178.404 176.300 -0.163 0.000 1.100 23 R CA 1.083 57.147 56.100 -0.060 0.000 0.980 23 R CB -0.422 29.872 30.300 -0.009 0.000 0.875 23 R HN 0.327 nan 8.270 nan 0.000 0.445 24 I N 0.622 121.083 120.570 -0.182 0.000 2.202 24 I HA -0.218 3.953 4.170 0.001 0.000 0.242 24 I C 2.511 178.447 176.117 -0.302 0.000 1.091 24 I CA 1.170 62.347 61.300 -0.205 0.000 1.368 24 I CB -0.363 37.532 38.000 -0.175 0.000 1.058 24 I HN 0.159 nan 8.210 nan 0.000 0.410 25 A N 0.633 123.180 122.820 -0.454 0.000 2.019 25 A HA -0.071 4.249 4.320 0.001 0.000 0.219 25 A C 2.358 179.427 177.584 -0.858 0.000 1.164 25 A CA 1.581 53.227 52.037 -0.652 0.000 0.644 25 A CB -0.601 17.895 19.000 -0.839 0.000 0.805 25 A HN 0.439 nan 8.150 nan 0.000 0.449 26 A N -1.730 120.589 122.820 -0.835 0.000 2.235 26 A HA 0.394 4.714 4.320 0.001 0.000 0.208 26 A C 1.773 179.234 177.584 -0.206 0.000 1.172 26 A CA 1.221 52.969 52.037 -0.481 0.000 0.786 26 A CB -0.903 17.972 19.000 -0.208 0.000 0.804 26 A HN 1.865 nan 8.150 nan 0.000 0.479 27 G N -0.748 107.923 108.800 -0.215 0.000 2.132 27 G HA2 -0.238 3.723 3.960 0.001 0.000 0.234 27 G HA3 -0.238 3.723 3.960 0.001 0.000 0.234 27 G C 0.461 175.301 174.900 -0.099 0.000 0.989 27 G CA 0.478 45.500 45.100 -0.131 0.000 0.676 27 G HN 0.575 nan 8.290 nan 0.000 0.522 28 E N -0.979 119.160 120.200 -0.102 0.000 2.358 28 E HA 0.120 4.471 4.350 0.001 0.000 0.195 28 E C 2.300 178.857 176.600 -0.072 0.000 1.010 28 E CA 0.918 57.277 56.400 -0.068 0.000 0.856 28 E CB 0.057 29.726 29.700 -0.052 0.000 0.795 28 E HN 0.703 nan 8.360 nan 0.000 0.504 29 M N -0.067 119.471 119.600 -0.103 0.000 2.429 29 M HA 0.041 4.522 4.480 0.001 0.000 0.265 29 M C 1.323 177.540 176.300 -0.137 0.000 1.120 29 M CA 1.064 56.295 55.300 -0.116 0.000 1.173 29 M CB 0.569 33.078 32.600 -0.151 0.000 1.343 29 M HN 0.008 nan 8.290 nan 0.000 0.464 30 L N 0.135 121.268 121.223 -0.150 0.000 2.906 30 L HA 0.460 4.800 4.340 0.001 0.000 0.255 30 L C 0.163 176.983 176.870 -0.084 0.000 1.166 30 L CA -0.141 54.613 54.840 -0.144 0.000 0.977 30 L CB 0.702 42.641 42.059 -0.200 0.000 1.313 30 L HN 0.484 nan 8.230 nan 0.000 0.549 31 G N 0.278 109.037 108.800 -0.070 0.000 2.640 31 G HA2 -0.156 3.804 3.960 0.001 0.000 0.686 31 G HA3 -0.156 3.804 3.960 0.001 0.000 0.686 31 G C -0.288 174.586 174.900 -0.043 0.000 1.229 31 G CA -0.808 44.265 45.100 -0.045 0.000 0.796 31 G HN -0.063 nan 8.290 nan 0.000 0.654 32 K N 0.180 120.562 120.400 -0.029 0.000 2.504 32 K HA 0.088 4.408 4.320 0.001 0.000 0.195 32 K C 1.806 178.397 176.600 -0.015 0.000 1.036 32 K CA 1.535 57.809 56.287 -0.021 0.000 0.984 32 K CB 0.178 32.672 32.500 -0.009 0.000 0.788 32 K HN 0.643 nan 8.250 nan 0.000 0.488 33 D N -1.363 119.027 120.400 -0.016 0.000 2.395 33 D HA -0.021 4.620 4.640 0.001 0.000 0.213 33 D C -0.166 176.126 176.300 -0.014 0.000 1.110 33 D CA -0.120 53.874 54.000 -0.010 0.000 0.835 33 D CB 0.131 40.927 40.800 -0.006 0.000 0.965 33 D HN -0.104 nan 8.370 nan 0.000 0.505 34 Q N 1.576 121.362 119.800 -0.024 0.000 2.425 34 Q HA 0.410 4.750 4.340 0.001 0.000 0.254 34 Q C -2.782 173.198 176.000 -0.034 0.000 1.032 34 Q CA -2.044 53.744 55.803 -0.026 0.000 0.798 34 Q CB 1.825 30.542 28.738 -0.035 0.000 1.210 34 Q HN -0.112 nan 8.270 nan 0.000 0.491 35 P HA 0.095 nan 4.420 nan 0.000 0.271 35 P C -1.195 176.089 177.300 -0.028 0.000 1.218 35 P CA -0.306 62.781 63.100 -0.022 0.000 0.780 35 P CB 0.872 32.568 31.700 -0.008 0.000 0.901 36 V N 0.339 120.229 119.914 -0.040 0.000 2.962 36 V HA 0.629 4.750 4.120 0.001 0.000 0.313 36 V C -0.731 175.345 176.094 -0.030 0.000 1.099 36 V CA -0.891 61.385 62.300 -0.040 0.000 0.971 36 V CB 2.153 33.929 31.823 -0.078 0.000 1.028 36 V HN 0.278 nan 8.190 nan 0.000 0.430 37 I N 3.879 124.439 120.570 -0.016 0.000 2.389 37 I HA 0.445 4.616 4.170 0.001 0.000 0.288 37 I C -0.652 175.457 176.117 -0.013 0.000 0.999 37 I CA -0.481 60.813 61.300 -0.011 0.000 1.129 37 I CB 1.787 39.788 38.000 0.001 0.000 1.288 37 I HN 0.470 nan 8.210 nan 0.000 0.444 38 L N 6.917 128.124 121.223 -0.027 0.000 2.275 38 L HA 0.399 4.740 4.340 0.001 0.000 0.288 38 L C -0.248 176.611 176.870 -0.018 0.000 1.046 38 L CA -0.405 54.416 54.840 -0.031 0.000 0.805 38 L CB 0.928 42.949 42.059 -0.064 0.000 1.193 38 L HN 0.541 nan 8.230 nan 0.000 0.426 39 Q N 5.401 125.199 119.800 -0.003 0.000 2.413 39 Q HA 0.496 4.836 4.340 0.001 0.000 0.258 39 Q C -1.163 174.825 176.000 -0.019 0.000 1.037 39 Q CA -0.374 55.423 55.803 -0.010 0.000 0.764 39 Q CB 2.022 30.765 28.738 0.009 0.000 1.217 39 Q HN 0.550 nan 8.270 nan 0.000 0.490 40 L N 3.142 124.343 121.223 -0.035 0.000 2.307 40 L HA 0.566 4.906 4.340 0.001 0.000 0.282 40 L C -0.632 176.199 176.870 -0.066 0.000 1.051 40 L CA -0.920 53.898 54.840 -0.037 0.000 0.804 40 L CB 0.792 42.834 42.059 -0.027 0.000 1.197 40 L HN 0.378 nan 8.230 nan 0.000 0.431 41 L N 2.858 124.039 121.223 -0.071 0.000 2.365 41 L HA 0.669 5.009 4.340 0.001 0.000 0.273 41 L C -0.666 176.169 176.870 -0.059 0.000 1.000 41 L CA 0.113 54.889 54.840 -0.107 0.000 0.819 41 L CB 1.729 43.665 42.059 -0.204 0.000 1.284 41 L HN 0.510 nan 8.230 nan 0.000 0.418 42 E N 2.833 122.999 120.200 -0.057 0.000 2.449 42 E HA 0.445 4.795 4.350 0.001 0.000 0.278 42 E C -1.113 175.463 176.600 -0.040 0.000 0.992 42 E CA -0.607 55.773 56.400 -0.033 0.000 0.807 42 E CB 2.188 31.880 29.700 -0.014 0.000 1.350 42 E HN 0.700 nan 8.360 nan 0.000 0.462 43 I N -1.589 118.964 120.570 -0.028 0.000 2.823 43 I HA 0.291 4.461 4.170 0.001 0.000 0.290 43 I C -1.638 174.466 176.117 -0.023 0.000 1.091 43 I CA -1.726 59.558 61.300 -0.028 0.000 1.365 43 I CB 0.398 38.386 38.000 -0.019 0.000 1.427 43 I HN 0.159 nan 8.210 nan 0.000 0.583 44 P HA -0.218 nan 4.420 nan 0.000 0.216 44 P C 1.144 178.437 177.300 -0.012 0.000 1.154 44 P CA 1.731 64.820 63.100 -0.018 0.000 0.865 44 P CB 0.017 31.707 31.700 -0.017 0.000 0.789 45 Q N -1.147 118.647 119.800 -0.010 0.000 2.364 45 Q HA -0.002 4.338 4.340 0.001 0.000 0.209 45 Q C 1.801 177.798 176.000 -0.005 0.000 0.977 45 Q CA 1.515 57.314 55.803 -0.006 0.000 0.885 45 Q CB -0.722 28.013 28.738 -0.005 0.000 0.941 45 Q HN 0.230 nan 8.270 nan 0.000 0.464 46 A N -0.795 122.022 122.820 -0.005 0.000 2.430 46 A HA 0.161 4.481 4.320 0.001 0.000 0.243 46 A C 1.318 178.901 177.584 -0.001 0.000 1.254 46 A CA -0.148 51.888 52.037 -0.002 0.000 0.914 46 A CB 0.085 19.085 19.000 0.001 0.000 0.998 46 A HN 0.141 nan 8.150 nan 0.000 0.515 47 M N 0.221 119.818 119.600 -0.005 0.000 2.213 47 M HA -0.125 4.356 4.480 0.001 0.000 0.263 47 M C 1.939 178.239 176.300 0.001 0.000 1.062 47 M CA 1.568 56.865 55.300 -0.005 0.000 1.105 47 M CB -1.011 31.582 32.600 -0.010 0.000 1.385 47 M HN 0.601 nan 8.290 nan 0.000 0.417 48 K N 0.244 120.645 120.400 0.001 0.000 2.026 48 K HA -0.097 4.224 4.320 0.001 0.000 0.208 48 K C 1.983 178.589 176.600 0.010 0.000 1.048 48 K CA 1.539 57.828 56.287 0.005 0.000 0.929 48 K CB -0.008 32.493 32.500 0.002 0.000 0.713 48 K HN 0.215 nan 8.250 nan 0.000 0.439 49 A N 1.298 124.123 122.820 0.008 0.000 1.902 49 A HA -0.148 4.173 4.320 0.001 0.000 0.217 49 A C 2.035 179.637 177.584 0.031 0.000 1.181 49 A CA 1.275 53.319 52.037 0.012 0.000 0.623 49 A CB -0.629 18.372 19.000 0.001 0.000 0.818 49 A HN 0.392 nan 8.150 nan 0.000 0.443 50 L N -0.228 121.011 121.223 0.027 0.000 2.079 50 L HA -0.142 4.199 4.340 0.001 0.000 0.210 50 L C 2.104 178.998 176.870 0.040 0.000 1.081 50 L CA 2.460 57.322 54.840 0.037 0.000 0.752 50 L CB -0.625 41.445 42.059 0.018 0.000 0.896 50 L HN 0.401 nan 8.230 nan 0.000 0.433 51 E N -0.453 119.764 120.200 0.029 0.000 2.110 51 E HA -0.124 4.227 4.350 0.001 0.000 0.193 51 E C 2.150 178.778 176.600 0.047 0.000 0.988 51 E CA 1.278 57.695 56.400 0.029 0.000 0.804 51 E CB -0.753 28.958 29.700 0.019 0.000 0.745 51 E HN 0.554 nan 8.360 nan 0.000 0.458 52 G N -0.422 108.410 108.800 0.054 0.000 2.408 52 G HA2 -0.199 3.762 3.960 0.001 0.000 0.217 52 G HA3 -0.199 3.762 3.960 0.001 0.000 0.217 52 G C 1.681 176.660 174.900 0.131 0.000 1.150 52 G CA 0.875 46.020 45.100 0.076 0.000 0.776 52 G HN 0.227 nan 8.290 nan 0.000 0.542 53 V N 0.464 120.469 119.914 0.151 0.000 2.358 53 V HA -0.134 3.986 4.120 0.001 0.000 0.246 53 V C 2.984 179.166 176.094 0.146 0.000 1.047 53 V CA 1.220 63.661 62.300 0.235 0.000 1.035 53 V CB -0.191 31.767 31.823 0.224 0.000 0.658 53 V HN 0.236 nan 8.190 nan 0.000 0.452 54 V N -0.371 119.589 119.914 0.077 0.000 2.343 54 V HA -0.337 3.784 4.120 0.001 0.000 0.247 54 V C 2.377 178.507 176.094 0.060 0.000 1.051 54 V CA 2.333 64.656 62.300 0.038 0.000 1.036 54 V CB -0.547 31.290 31.823 0.023 0.000 0.654 54 V HN 0.470 nan 8.190 nan 0.000 0.451 55 M N -0.911 118.736 119.600 0.078 0.000 2.117 55 M HA -0.180 4.301 4.480 0.001 0.000 0.262 55 M C 2.217 178.581 176.300 0.107 0.000 1.065 55 M CA 1.757 57.102 55.300 0.075 0.000 1.114 55 M CB -0.500 32.140 32.600 0.066 0.000 1.361 55 M HN 0.380 nan 8.290 nan 0.000 0.408 56 E N 0.457 120.764 120.200 0.179 0.000 2.106 56 E HA -0.152 4.198 4.350 0.001 0.000 0.192 56 E C 2.065 178.848 176.600 0.304 0.000 0.984 56 E CA 1.035 57.592 56.400 0.261 0.000 0.806 56 E CB -0.169 29.784 29.700 0.421 0.000 0.750 56 E HN 0.517 nan 8.360 nan 0.000 0.458 57 L N 0.963 122.311 121.223 0.208 0.000 2.046 57 L HA -0.204 4.137 4.340 0.001 0.000 0.208 57 L C 2.301 179.232 176.870 0.101 0.000 1.077 57 L CA 1.285 56.188 54.840 0.105 0.000 0.747 57 L CB -0.319 41.693 42.059 -0.079 0.000 0.896 57 L HN 0.110 nan 8.230 nan 0.000 0.432 58 E N -0.125 120.113 120.200 0.065 0.000 2.110 58 E HA -0.213 4.138 4.350 0.001 0.000 0.193 58 E C 1.369 177.968 176.600 -0.003 0.000 0.988 58 E CA 1.146 57.566 56.400 0.034 0.000 0.804 58 E CB -0.107 29.610 29.700 0.029 0.000 0.745 58 E HN 0.437 nan 8.360 nan 0.000 0.458 59 D N -0.192 120.215 120.400 0.012 0.000 2.392 59 D HA -0.068 4.572 4.640 0.001 0.000 0.228 59 D C 1.018 177.257 176.300 -0.102 0.000 1.003 59 D CA 0.477 54.464 54.000 -0.022 0.000 0.917 59 D CB -0.128 40.679 40.800 0.013 0.000 0.890 59 D HN 0.213 nan 8.370 nan 0.000 0.532 60 C N -0.056 119.121 119.300 -0.205 0.000 2.780 60 C HA 0.465 4.925 4.460 0.001 0.000 0.267 60 C C 1.415 176.055 174.990 -0.583 0.000 1.266 60 C CA -0.062 58.636 59.018 -0.533 0.000 1.709 60 C CB -0.952 26.129 27.740 -1.098 0.000 1.975 60 C HN 0.438 nan 8.230 nan 0.000 0.582 61 A N 0.372 123.014 122.820 -0.298 0.000 2.640 61 A HA -0.238 4.083 4.320 0.001 0.000 0.300 61 A C -0.065 177.453 177.584 -0.109 0.000 1.499 61 A CA 0.431 52.378 52.037 -0.150 0.000 0.759 61 A CB -2.351 16.584 19.000 -0.109 0.000 1.048 61 A HN 0.495 nan 8.150 nan 0.000 0.450 62 F N 0.442 120.400 119.950 0.013 0.000 2.502 62 F HA 0.287 4.814 4.527 0.001 0.000 0.371 62 F C 0.051 175.850 175.800 -0.002 0.000 1.083 62 F CA -0.830 57.173 58.000 0.005 0.000 1.174 62 F CB 0.447 39.445 39.000 -0.003 0.000 1.096 62 F HN 0.234 nan 8.300 nan 0.000 0.545 63 P HA -0.124 nan 4.420 nan 0.000 0.223 63 P C 1.274 178.621 177.300 0.079 0.000 1.151 63 P CA 1.279 64.441 63.100 0.104 0.000 0.787 63 P CB 0.384 32.130 31.700 0.077 0.000 0.788 64 L N -1.355 119.914 121.223 0.077 0.000 2.558 64 L HA 0.097 4.438 4.340 0.001 0.000 0.225 64 L C 1.131 178.000 176.870 -0.000 0.000 1.128 64 L CA -0.310 54.539 54.840 0.015 0.000 0.868 64 L CB -0.273 41.767 42.059 -0.030 0.000 1.006 64 L HN -0.035 nan 8.230 nan 0.000 0.454 65 L N 0.958 122.205 121.223 0.039 0.000 2.401 65 L HA 0.211 4.552 4.340 0.001 0.000 0.283 65 L C 1.230 178.116 176.870 0.025 0.000 1.151 65 L CA 0.128 54.982 54.840 0.022 0.000 0.942 65 L CB 0.621 42.731 42.059 0.084 0.000 1.283 65 L HN -0.008 nan 8.230 nan 0.000 0.442 66 A N 3.394 126.218 122.820 0.006 0.000 2.208 66 A HA 0.579 4.900 4.320 0.001 0.000 0.209 66 A C 0.970 178.558 177.584 0.007 0.000 1.161 66 A CA 0.727 52.769 52.037 0.008 0.000 0.782 66 A CB -0.396 18.606 19.000 0.004 0.000 0.816 66 A HN 0.751 nan 8.150 nan 0.000 0.477 67 G N -1.638 107.163 108.800 0.003 0.000 2.667 67 G HA2 0.515 4.475 3.960 0.001 0.000 0.294 67 G HA3 0.515 4.475 3.960 0.001 0.000 0.294 67 G C -2.068 172.829 174.900 -0.005 0.000 1.467 67 G CA -0.414 44.686 45.100 0.001 0.000 0.852 67 G HN 0.612 nan 8.290 nan 0.000 0.521 68 L N 0.420 121.640 121.223 -0.005 0.000 2.580 68 L HA 0.780 5.121 4.340 0.001 0.000 0.266 68 L C -0.855 176.008 176.870 -0.011 0.000 0.955 68 L CA -0.577 54.257 54.840 -0.011 0.000 0.886 68 L CB 2.033 44.087 42.059 -0.007 0.000 1.263 68 L HN 0.776 nan 8.230 nan 0.000 0.406 69 E N 3.746 123.936 120.200 -0.016 0.000 2.292 69 E HA 0.870 5.221 4.350 0.001 0.000 0.272 69 E C -1.768 174.817 176.600 -0.026 0.000 0.881 69 E CA -0.764 55.625 56.400 -0.018 0.000 0.754 69 E CB 2.087 31.776 29.700 -0.018 0.000 1.201 69 E HN 0.792 nan 8.360 nan 0.000 0.425 70 A N 2.885 125.689 122.820 -0.025 0.000 2.355 70 A HA 0.749 5.070 4.320 0.001 0.000 0.317 70 A C -0.660 176.901 177.584 -0.039 0.000 1.094 70 A CA -0.374 51.645 52.037 -0.031 0.000 0.764 70 A CB 2.068 21.057 19.000 -0.018 0.000 1.230 70 A HN 0.513 nan 8.150 nan 0.000 0.448 71 T N -0.368 114.152 114.554 -0.056 0.000 2.792 71 T HA 0.497 4.848 4.350 0.001 0.000 0.303 71 T C -1.168 173.485 174.700 -0.078 0.000 1.310 71 T CA 0.184 62.245 62.100 -0.065 0.000 1.007 71 T CB 1.564 70.384 68.868 -0.080 0.000 1.335 71 T HN 0.726 nan 8.240 nan 0.000 0.504 72 D N 0.401 120.757 120.400 -0.073 0.000 2.479 72 D HA 0.202 4.843 4.640 0.001 0.000 0.218 72 D C -0.207 176.038 176.300 -0.092 0.000 1.177 72 D CA -0.183 53.772 54.000 -0.075 0.000 0.830 72 D CB 0.343 41.113 40.800 -0.050 0.000 1.014 72 D HN 0.386 nan 8.370 nan 0.000 0.503 73 D N 0.983 121.317 120.400 -0.109 0.000 2.414 73 D HA 0.228 4.869 4.640 0.001 0.000 0.232 73 D C -1.828 174.357 176.300 -0.191 0.000 1.070 73 D CA -2.104 51.829 54.000 -0.112 0.000 0.839 73 D CB 2.603 43.357 40.800 -0.076 0.000 1.079 73 D HN -0.219 nan 8.370 nan 0.000 0.521 74 P HA -0.113 nan 4.420 nan 0.000 0.216 74 P C 0.967 178.103 177.300 -0.273 0.000 1.150 74 P CA 1.218 64.075 63.100 -0.404 0.000 0.837 74 P CB 0.390 31.993 31.700 -0.163 0.000 0.786 75 K N -0.915 119.439 120.400 -0.077 0.000 2.283 75 K HA -0.036 4.284 4.320 0.001 0.000 0.202 75 K C 1.724 178.314 176.600 -0.017 0.000 1.048 75 K CA 0.909 57.202 56.287 0.008 0.000 0.948 75 K CB -0.363 32.150 32.500 0.021 0.000 0.742 75 K HN 0.091 nan 8.250 nan 0.000 0.458 76 V N 0.650 120.517 119.914 -0.077 0.000 2.426 76 V HA -0.072 4.049 4.120 0.001 0.000 0.242 76 V C 2.227 178.267 176.094 -0.090 0.000 1.036 76 V CA 1.616 63.878 62.300 -0.063 0.000 1.044 76 V CB -0.245 31.538 31.823 -0.067 0.000 0.688 76 V HN 0.255 nan 8.190 nan 0.000 0.462 77 A N -0.102 122.590 122.820 -0.212 0.000 1.933 77 A HA -0.150 4.170 4.320 0.001 0.000 0.218 77 A C 1.796 179.306 177.584 -0.124 0.000 1.175 77 A CA 1.773 53.652 52.037 -0.264 0.000 0.628 77 A CB -0.573 18.125 19.000 -0.502 0.000 0.814 77 A HN 0.507 nan 8.150 nan 0.000 0.444 78 F N -0.187 119.765 119.950 0.003 0.000 2.765 78 F HA 0.254 4.782 4.527 0.001 0.000 0.302 78 F C 0.916 176.715 175.800 -0.001 0.000 1.111 78 F CA -0.561 57.441 58.000 0.004 0.000 1.359 78 F CB -0.450 38.558 39.000 0.014 0.000 1.097 78 F HN 0.072 nan 8.300 nan 0.000 0.577 79 K N 1.849 122.335 120.400 0.142 0.000 2.430 79 K HA -0.084 4.236 4.320 0.001 0.000 0.280 79 K C 0.093 176.730 176.600 0.062 0.000 1.063 79 K CA 0.479 56.816 56.287 0.083 0.000 1.071 79 K CB -0.058 32.468 32.500 0.043 0.000 0.899 79 K HN 0.172 nan 8.250 nan 0.000 0.473 80 D N 1.131 121.558 120.400 0.044 0.000 2.911 80 D HA -0.210 4.431 4.640 0.001 0.000 0.227 80 D C -0.512 175.793 176.300 0.008 0.000 1.164 80 D CA 1.272 55.281 54.000 0.016 0.000 0.782 80 D CB -1.205 39.601 40.800 0.010 0.000 1.094 80 D HN 0.676 nan 8.370 nan 0.000 0.425 81 A N 0.378 123.216 122.820 0.029 0.000 2.488 81 A HA 0.152 4.472 4.320 0.001 0.000 0.249 81 A C 1.231 178.767 177.584 -0.081 0.000 1.083 81 A CA 0.234 52.282 52.037 0.017 0.000 0.768 81 A CB 0.531 19.579 19.000 0.079 0.000 1.017 81 A HN 0.043 nan 8.150 nan 0.000 0.496 82 D N 0.147 120.480 120.400 -0.111 0.000 2.277 82 D HA 0.094 4.735 4.640 0.001 0.000 0.209 82 D C -0.600 175.317 176.300 -0.639 0.000 0.970 82 D CA 1.536 55.332 54.000 -0.341 0.000 0.874 82 D CB 0.196 40.835 40.800 -0.268 0.000 0.982 82 D HN 0.650 nan 8.370 nan 0.000 0.504 83 Y N -0.445 119.783 120.300 -0.119 0.000 2.524 83 Y HA 0.548 5.098 4.550 0.001 0.000 0.347 83 Y C -0.500 175.347 175.900 -0.088 0.000 1.005 83 Y CA -1.207 56.806 58.100 -0.145 0.000 1.025 83 Y CB 2.351 40.728 38.460 -0.139 0.000 1.275 83 Y HN -0.232 nan 8.280 nan 0.000 0.460 84 A N 3.040 125.887 122.820 0.045 0.000 2.385 84 A HA 0.733 5.054 4.320 0.001 0.000 0.290 84 A C -1.975 175.641 177.584 0.053 0.000 1.094 84 A CA -0.542 51.510 52.037 0.026 0.000 0.729 84 A CB 0.459 19.355 19.000 -0.173 0.000 1.194 84 A HN 0.607 nan 8.150 nan 0.000 0.442 85 L N 3.266 124.548 121.223 0.099 0.000 2.264 85 L HA 0.365 4.706 4.340 0.001 0.000 0.287 85 L C -0.236 176.715 176.870 0.134 0.000 1.039 85 L CA 0.265 55.158 54.840 0.089 0.000 0.829 85 L CB 1.018 43.113 42.059 0.060 0.000 1.211 85 L HN 0.633 nan 8.230 nan 0.000 0.427 86 L N 4.517 125.836 121.223 0.160 0.000 2.375 86 L HA 0.199 4.539 4.340 0.001 0.000 0.276 86 L C 0.968 177.978 176.870 0.234 0.000 1.162 86 L CA -0.249 54.739 54.840 0.246 0.000 0.991 86 L CB 0.465 42.754 42.059 0.384 0.000 1.315 86 L HN 0.487 nan 8.230 nan 0.000 0.431 87 V N 1.495 121.513 119.914 0.173 0.000 2.575 87 V HA 0.057 4.177 4.120 0.001 0.000 0.242 87 V C 1.589 177.779 176.094 0.160 0.000 1.045 87 V CA 0.768 63.154 62.300 0.143 0.000 1.065 87 V CB -0.107 31.776 31.823 0.100 0.000 0.717 87 V HN 0.798 nan 8.190 nan 0.000 0.467 88 G N 0.093 108.973 108.800 0.133 0.000 2.365 88 G HA2 0.506 4.467 3.960 0.001 0.000 0.249 88 G HA3 0.506 4.467 3.960 0.001 0.000 0.249 88 G C -0.329 174.659 174.900 0.147 0.000 1.288 88 G CA 0.825 45.987 45.100 0.102 0.000 0.887 88 G HN 0.654 nan 8.290 nan 0.000 0.524 89 A N 1.453 124.368 122.820 0.158 0.000 2.552 89 A HA 0.909 5.229 4.320 0.001 0.000 0.288 89 A C 0.231 177.898 177.584 0.139 0.000 1.193 89 A CA -0.167 52.013 52.037 0.238 0.000 0.713 89 A CB 0.764 19.949 19.000 0.309 0.000 1.305 89 A HN 2.033 nan 8.150 nan 0.000 0.424 90 A N 1.728 124.641 122.820 0.155 0.000 2.524 90 A HA 0.548 4.868 4.320 0.001 0.000 0.250 90 A C -2.077 175.552 177.584 0.076 0.000 1.078 90 A CA -0.718 51.376 52.037 0.096 0.000 0.761 90 A CB -0.769 18.291 19.000 0.100 0.000 1.012 90 A HN 0.506 nan 8.150 nan 0.000 0.500 91 P HA 0.167 nan 4.420 nan 0.000 0.282 91 P C -0.510 176.812 177.300 0.037 0.000 1.262 91 P CA -0.561 62.565 63.100 0.043 0.000 0.773 91 P CB 0.709 32.429 31.700 0.033 0.000 0.879 92 R N 3.857 124.378 120.500 0.035 0.000 2.370 92 R HA 0.111 4.451 4.340 0.001 0.000 0.309 92 R C 0.587 176.900 176.300 0.021 0.000 1.059 92 R CA 0.248 56.364 56.100 0.028 0.000 0.981 92 R CB 0.302 30.617 30.300 0.025 0.000 0.972 92 R HN 0.642 nan 8.270 nan 0.000 0.437 93 K N 2.109 122.520 120.400 0.018 0.000 2.316 93 K HA 0.687 5.007 4.320 0.001 0.000 0.234 93 K C -0.792 175.815 176.600 0.011 0.000 1.054 93 K CA -0.977 55.319 56.287 0.014 0.000 0.879 93 K CB 1.072 33.580 32.500 0.014 0.000 1.252 93 K HN 0.357 nan 8.250 nan 0.000 0.471 94 A N -0.125 122.700 122.820 0.009 0.000 2.425 94 A HA 0.466 4.787 4.320 0.001 0.000 0.249 94 A C 1.129 178.718 177.584 0.007 0.000 1.084 94 A CA 0.357 52.398 52.037 0.007 0.000 0.781 94 A CB -0.878 18.125 19.000 0.006 0.000 1.019 94 A HN 1.294 nan 8.150 nan 0.000 0.490 95 G N 0.788 109.592 108.800 0.006 0.000 2.189 95 G HA2 -0.277 3.684 3.960 0.001 0.000 0.267 95 G HA3 -0.277 3.684 3.960 0.001 0.000 0.267 95 G C 0.359 175.264 174.900 0.007 0.000 0.975 95 G CA 0.694 45.797 45.100 0.006 0.000 0.644 95 G HN 1.119 nan 8.290 nan 0.000 0.537 96 M N 1.646 121.251 119.600 0.009 0.000 2.105 96 M HA 0.461 4.942 4.480 0.001 0.000 0.350 96 M C 0.572 176.878 176.300 0.010 0.000 1.308 96 M CA -0.180 55.127 55.300 0.011 0.000 1.108 96 M CB 0.293 32.902 32.600 0.014 0.000 1.622 96 M HN 0.305 nan 8.290 nan 0.000 0.468 97 E N 2.000 122.205 120.200 0.010 0.000 2.351 97 E HA 0.110 4.461 4.350 0.001 0.000 0.255 97 E C 0.578 177.184 176.600 0.010 0.000 1.188 97 E CA -0.517 55.887 56.400 0.008 0.000 0.940 97 E CB 0.844 30.547 29.700 0.006 0.000 1.094 97 E HN 0.621 nan 8.360 nan 0.000 0.474 98 R N 0.899 121.403 120.500 0.007 0.000 2.083 98 R HA -0.181 4.159 4.340 0.001 0.000 0.237 98 R C 1.847 178.153 176.300 0.011 0.000 1.137 98 R CA 1.870 57.975 56.100 0.008 0.000 0.951 98 R CB -0.146 30.156 30.300 0.003 0.000 0.851 98 R HN 0.317 nan 8.270 nan 0.000 0.434 99 R N 0.758 121.264 120.500 0.010 0.000 2.115 99 R HA -0.003 4.338 4.340 0.001 0.000 0.230 99 R C 1.853 178.162 176.300 0.016 0.000 1.111 99 R CA 1.592 57.699 56.100 0.011 0.000 0.976 99 R CB -0.456 29.849 30.300 0.008 0.000 0.870 99 R HN 0.395 nan 8.270 nan 0.000 0.445 100 D N 0.056 120.466 120.400 0.016 0.000 2.144 100 D HA -0.113 4.527 4.640 0.001 0.000 0.200 100 D C 1.744 178.060 176.300 0.027 0.000 0.978 100 D CA 0.846 54.857 54.000 0.019 0.000 0.833 100 D CB -0.023 40.786 40.800 0.016 0.000 0.961 100 D HN 0.073 nan 8.370 nan 0.000 0.470 101 L N 0.695 121.935 121.223 0.028 0.000 2.093 101 L HA -0.126 4.214 4.340 0.001 0.000 0.208 101 L C 2.125 179.024 176.870 0.048 0.000 1.085 101 L CA 1.108 55.971 54.840 0.038 0.000 0.755 101 L CB -0.398 41.681 42.059 0.034 0.000 0.904 101 L HN -0.083 nan 8.230 nan 0.000 0.435 102 L N -0.740 120.506 121.223 0.038 0.000 2.046 102 L HA -0.217 4.123 4.340 0.001 0.000 0.208 102 L C 2.598 179.498 176.870 0.050 0.000 1.077 102 L CA 1.683 56.547 54.840 0.040 0.000 0.747 102 L CB -0.821 41.252 42.059 0.023 0.000 0.896 102 L HN 0.387 nan 8.230 nan 0.000 0.432 103 Q N -1.491 118.333 119.800 0.040 0.000 2.020 103 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 103 Q C 2.385 178.416 176.000 0.052 0.000 0.982 103 Q CA 1.821 57.648 55.803 0.040 0.000 0.838 103 Q CB -0.593 28.161 28.738 0.028 0.000 0.899 103 Q HN 0.441 nan 8.270 nan 0.000 0.423 104 V N 1.196 121.142 119.914 0.053 0.000 2.343 104 V HA -0.306 3.815 4.120 0.001 0.000 0.247 104 V C 1.424 177.572 176.094 0.090 0.000 1.051 104 V CA 2.310 64.644 62.300 0.057 0.000 1.036 104 V CB -0.441 31.411 31.823 0.048 0.000 0.654 104 V HN 0.391 nan 8.190 nan 0.000 0.451 105 N N -0.014 118.765 118.700 0.131 0.000 2.188 105 N HA -0.068 4.672 4.740 0.001 0.000 0.184 105 N C 1.862 177.544 175.510 0.288 0.000 1.018 105 N CA 1.159 54.360 53.050 0.252 0.000 0.858 105 N CB -0.513 38.118 38.487 0.239 0.000 0.989 105 N HN 0.600 nan 8.380 nan 0.000 0.426 106 G N 1.746 110.645 108.800 0.165 0.000 2.440 106 G HA2 -0.257 3.704 3.960 0.001 0.000 0.218 106 G HA3 -0.257 3.704 3.960 0.001 0.000 0.218 106 G C 1.534 176.506 174.900 0.121 0.000 1.154 106 G CA 0.792 45.972 45.100 0.134 0.000 0.767 106 G HN 0.153 nan 8.290 nan 0.000 0.552 107 K N 0.350 120.800 120.400 0.083 0.000 2.057 107 K HA 0.048 4.369 4.320 0.001 0.000 0.206 107 K C 2.481 179.096 176.600 0.026 0.000 1.050 107 K CA 0.684 57.000 56.287 0.048 0.000 0.935 107 K CB -0.494 32.024 32.500 0.030 0.000 0.715 107 K HN 0.420 nan 8.250 nan 0.000 0.439 108 I N -0.034 120.536 120.570 -0.000 0.000 2.142 108 I HA -0.248 3.922 4.170 0.001 0.000 0.240 108 I C 2.027 178.002 176.117 -0.237 0.000 1.078 108 I CA 1.417 62.623 61.300 -0.157 0.000 1.343 108 I CB -0.349 37.475 38.000 -0.293 0.000 1.046 108 I HN -0.047 nan 8.210 nan 0.000 0.405 109 F N 0.804 120.796 119.950 0.070 0.000 2.502 109 F HA -0.123 4.405 4.527 0.001 0.000 0.298 109 F C 2.720 178.555 175.800 0.058 0.000 1.111 109 F CA 1.329 59.376 58.000 0.078 0.000 1.445 109 F CB -0.835 38.206 39.000 0.068 0.000 1.081 109 F HN 0.168 nan 8.300 nan 0.000 0.558 110 T N -2.480 112.163 114.554 0.148 0.000 2.851 110 T HA -0.159 4.192 4.350 0.001 0.000 0.262 110 T C 1.832 176.578 174.700 0.077 0.000 1.043 110 T CA 1.167 63.321 62.100 0.089 0.000 1.140 110 T CB -0.477 68.424 68.868 0.056 0.000 0.872 110 T HN 0.364 nan 8.240 nan 0.000 0.446 111 E N 1.180 121.416 120.200 0.059 0.000 2.077 111 E HA -0.202 4.149 4.350 0.001 0.000 0.193 111 E C 2.465 179.130 176.600 0.108 0.000 0.989 111 E CA 1.108 57.544 56.400 0.060 0.000 0.800 111 E CB -0.117 29.600 29.700 0.028 0.000 0.746 111 E HN 0.647 nan 8.360 nan 0.000 0.452 112 Q N -0.582 119.287 119.800 0.115 0.000 2.123 112 Q HA -0.063 4.277 4.340 0.001 0.000 0.199 112 Q C 2.233 178.343 176.000 0.184 0.000 0.966 112 Q CA 1.023 56.967 55.803 0.234 0.000 0.845 112 Q CB -0.110 28.738 28.738 0.183 0.000 0.907 112 Q HN 0.373 nan 8.270 nan 0.000 0.439 113 G N 1.296 110.201 108.800 0.175 0.000 2.446 113 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 113 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 113 G C 1.423 176.405 174.900 0.137 0.000 1.168 113 G CA 0.530 45.736 45.100 0.176 0.000 0.771 113 G HN 0.186 nan 8.290 nan 0.000 0.551 114 R N 0.445 121.011 120.500 0.110 0.000 2.081 114 R HA 0.026 4.366 4.340 0.001 0.000 0.235 114 R C 3.053 179.422 176.300 0.116 0.000 1.131 114 R CA 1.110 57.266 56.100 0.094 0.000 0.960 114 R CB -0.413 29.930 30.300 0.073 0.000 0.856 114 R HN 0.357 nan 8.270 nan 0.000 0.436 115 A N 1.375 124.292 122.820 0.160 0.000 1.902 115 A HA -0.143 4.178 4.320 0.001 0.000 0.217 115 A C 2.210 179.915 177.584 0.202 0.000 1.181 115 A CA 1.164 53.330 52.037 0.216 0.000 0.623 115 A CB -0.567 18.649 19.000 0.359 0.000 0.818 115 A HN 0.172 nan 8.150 nan 0.000 0.443 116 L N -0.754 120.537 121.223 0.114 0.000 2.012 116 L HA -0.234 4.106 4.340 0.001 0.000 0.210 116 L C 3.097 180.004 176.870 0.063 0.000 1.073 116 L CA 1.222 56.051 54.840 -0.017 0.000 0.748 116 L CB -0.520 41.464 42.059 -0.126 0.000 0.891 116 L HN 0.442 nan 8.230 nan 0.000 0.431 117 A N -0.784 122.099 122.820 0.106 0.000 2.019 117 A HA -0.254 4.066 4.320 0.001 0.000 0.219 117 A C 2.265 179.894 177.584 0.075 0.000 1.164 117 A CA 1.974 54.071 52.037 0.100 0.000 0.644 117 A CB -0.406 18.654 19.000 0.101 0.000 0.805 117 A HN 0.525 nan 8.150 nan 0.000 0.449 118 E N -0.485 119.763 120.200 0.079 0.000 2.075 118 E HA -0.051 4.299 4.350 0.001 0.000 0.190 118 E C 1.684 178.323 176.600 0.064 0.000 0.969 118 E CA 1.395 57.836 56.400 0.067 0.000 0.815 118 E CB 0.118 29.860 29.700 0.070 0.000 0.776 118 E HN 0.524 nan 8.360 nan 0.000 0.457 119 V N -2.325 117.639 119.914 0.083 0.000 3.645 119 V HA 0.516 4.636 4.120 0.001 0.000 0.275 119 V C 0.693 176.829 176.094 0.070 0.000 1.356 119 V CA 0.093 62.440 62.300 0.077 0.000 1.051 119 V CB 0.356 32.236 31.823 0.095 0.000 0.828 119 V HN 0.200 nan 8.190 nan 0.000 0.441 120 A N 1.106 123.963 122.820 0.062 0.000 2.257 120 A HA 0.576 4.896 4.320 0.001 0.000 0.289 120 A C 0.394 177.972 177.584 -0.010 0.000 1.095 120 A CA -0.592 51.459 52.037 0.024 0.000 0.836 120 A CB 0.294 19.278 19.000 -0.027 0.000 1.111 120 A HN 0.312 nan 8.150 nan 0.000 0.497 121 K N 0.086 120.460 120.400 -0.043 0.000 2.414 121 K HA 0.029 4.349 4.320 0.001 0.000 0.272 121 K C 0.559 177.124 176.600 -0.059 0.000 0.993 121 K CA -0.054 56.198 56.287 -0.059 0.000 0.964 121 K CB 0.549 32.989 32.500 -0.101 0.000 0.925 121 K HN 0.558 nan 8.250 nan 0.000 0.487 122 K N 1.104 121.479 120.400 -0.041 0.000 2.147 122 K HA -0.155 4.165 4.320 0.001 0.000 0.205 122 K C 0.951 177.525 176.600 -0.043 0.000 1.049 122 K CA 1.390 57.662 56.287 -0.025 0.000 0.936 122 K CB -0.109 32.383 32.500 -0.014 0.000 0.722 122 K HN 0.510 nan 8.250 nan 0.000 0.446 123 D N -0.158 120.191 120.400 -0.084 0.000 2.395 123 D HA 0.003 4.644 4.640 0.001 0.000 0.226 123 D C -0.816 175.363 176.300 -0.202 0.000 1.146 123 D CA -0.151 53.780 54.000 -0.114 0.000 0.830 123 D CB 0.256 40.985 40.800 -0.118 0.000 0.958 123 D HN -0.171 nan 8.370 nan 0.000 0.501 124 V N 1.320 121.110 119.914 -0.207 0.000 2.617 124 V HA 0.013 4.133 4.120 0.001 0.000 0.304 124 V C -0.070 175.820 176.094 -0.339 0.000 1.040 124 V CA 0.230 62.350 62.300 -0.301 0.000 1.149 124 V CB 0.404 32.081 31.823 -0.243 0.000 0.914 124 V HN 0.066 nan 8.190 nan 0.000 0.487 125 K N 5.798 125.919 120.400 -0.464 0.000 2.211 125 K HA 0.593 4.913 4.320 0.001 0.000 0.275 125 K C -1.057 175.405 176.600 -0.230 0.000 1.024 125 K CA -0.574 55.446 56.287 -0.444 0.000 0.887 125 K CB 1.891 33.800 32.500 -0.985 0.000 1.084 125 K HN 0.543 nan 8.250 nan 0.000 0.463 126 V N 4.177 124.047 119.914 -0.073 0.000 2.555 126 V HA 0.377 4.498 4.120 0.001 0.000 0.302 126 V C -0.869 175.335 176.094 0.184 0.000 1.038 126 V CA -1.038 61.209 62.300 -0.087 0.000 0.887 126 V CB 1.545 33.052 31.823 -0.526 0.000 0.991 126 V HN 0.543 nan 8.190 nan 0.000 0.434 127 L N 6.078 127.378 121.223 0.128 0.000 2.376 127 L HA 0.703 5.044 4.340 0.001 0.000 0.275 127 L C -0.682 176.210 176.870 0.036 0.000 0.987 127 L CA -0.126 54.751 54.840 0.062 0.000 0.828 127 L CB 1.891 43.926 42.059 -0.040 0.000 1.249 127 L HN 0.418 nan 8.230 nan 0.000 0.409 128 V N 6.539 126.469 119.914 0.027 0.000 2.383 128 V HA 0.316 4.437 4.120 0.001 0.000 0.275 128 V C 0.699 176.777 176.094 -0.026 0.000 1.036 128 V CA -0.230 62.100 62.300 0.050 0.000 0.889 128 V CB 1.269 33.107 31.823 0.025 0.000 0.985 128 V HN 0.756 nan 8.190 nan 0.000 0.459 129 V N 3.605 123.530 119.914 0.018 0.000 3.212 129 V HA 0.255 4.375 4.120 0.001 0.000 0.244 129 V C 1.524 177.637 176.094 0.032 0.000 1.151 129 V CA 0.786 63.077 62.300 -0.017 0.000 1.119 129 V CB 0.103 31.925 31.823 -0.001 0.000 0.838 129 V HN 0.893 nan 8.190 nan 0.000 0.470 130 G N 1.991 110.857 108.800 0.111 0.000 2.340 130 G HA2 0.093 4.054 3.960 0.001 0.000 0.245 130 G HA3 0.093 4.054 3.960 0.001 0.000 0.245 130 G C -0.160 174.786 174.900 0.077 0.000 1.294 130 G CA -0.075 45.115 45.100 0.151 0.000 0.896 130 G HN 0.295 nan 8.290 nan 0.000 0.522 131 N N 2.241 120.995 118.700 0.090 0.000 2.530 131 N HA 0.271 5.012 4.740 0.001 0.000 0.277 131 N C -2.292 173.243 175.510 0.042 0.000 1.168 131 N CA -1.032 52.060 53.050 0.069 0.000 0.979 131 N CB 1.621 40.165 38.487 0.096 0.000 1.141 131 N HN 0.306 nan 8.380 nan 0.000 0.459 132 P HA 0.131 nan 4.420 nan 0.000 0.280 132 P C 0.106 177.380 177.300 -0.043 0.000 1.300 132 P CA -0.174 62.928 63.100 0.004 0.000 0.785 132 P CB 0.736 32.431 31.700 -0.008 0.000 0.874 133 A N 5.645 128.469 122.820 0.006 0.000 1.869 133 A HA -0.302 4.018 4.320 0.001 0.000 0.218 133 A C 1.922 179.468 177.584 -0.062 0.000 1.203 133 A CA 2.389 54.396 52.037 -0.049 0.000 0.638 133 A CB -1.556 17.424 19.000 -0.034 0.000 0.831 133 A HN 0.474 nan 8.150 nan 0.000 0.450 134 N N -0.612 118.083 118.700 -0.009 0.000 2.104 134 N HA -0.097 4.643 4.740 0.001 0.000 0.190 134 N C 1.661 177.171 175.510 0.000 0.000 1.024 134 N CA 2.044 55.101 53.050 0.011 0.000 0.853 134 N CB -0.713 37.790 38.487 0.027 0.000 1.008 134 N HN 0.514 nan 8.380 nan 0.000 0.424 135 T N 0.618 115.152 114.554 -0.033 0.000 2.857 135 T HA 0.018 4.368 4.350 0.001 0.000 0.266 135 T C 1.441 176.066 174.700 -0.125 0.000 1.048 135 T CA 0.674 62.743 62.100 -0.051 0.000 1.139 135 T CB -0.199 68.645 68.868 -0.040 0.000 0.874 135 T HN 0.225 nan 8.240 nan 0.000 0.455 136 N N 1.605 120.155 118.700 -0.250 0.000 2.223 136 N HA 0.002 4.743 4.740 0.001 0.000 0.185 136 N C 2.027 177.312 175.510 -0.376 0.000 1.016 136 N CA 1.179 53.897 53.050 -0.553 0.000 0.863 136 N CB -0.420 37.327 38.487 -1.235 0.000 0.983 136 N HN 0.415 nan 8.380 nan 0.000 0.429 137 A N 0.851 123.573 122.820 -0.164 0.000 1.930 137 A HA -0.065 4.255 4.320 0.001 0.000 0.217 137 A C 2.220 179.876 177.584 0.119 0.000 1.175 137 A CA 0.807 52.886 52.037 0.070 0.000 0.627 137 A CB -0.612 18.475 19.000 0.144 0.000 0.815 137 A HN 0.241 nan 8.150 nan 0.000 0.443 138 L N 0.165 121.409 121.223 0.035 0.000 2.017 138 L HA -0.125 4.216 4.340 0.001 0.000 0.208 138 L C 2.204 178.859 176.870 -0.359 0.000 1.073 138 L CA 1.850 56.618 54.840 -0.120 0.000 0.745 138 L CB -0.456 41.563 42.059 -0.066 0.000 0.894 138 L HN 0.433 nan 8.230 nan 0.000 0.432 139 I N -0.381 120.077 120.570 -0.186 0.000 2.226 139 I HA -0.307 3.863 4.170 0.001 0.000 0.245 139 I C 2.596 178.641 176.117 -0.121 0.000 1.100 139 I CA 1.156 62.374 61.300 -0.136 0.000 1.374 139 I CB -0.734 37.257 38.000 -0.015 0.000 1.057 139 I HN 0.407 nan 8.210 nan 0.000 0.413 140 A N 1.230 124.027 122.820 -0.038 0.000 1.845 140 A HA -0.275 4.046 4.320 0.001 0.000 0.215 140 A C 2.317 179.686 177.584 -0.359 0.000 1.195 140 A CA 2.054 54.098 52.037 0.012 0.000 0.616 140 A CB -1.300 17.880 19.000 0.300 0.000 0.832 140 A HN 0.599 nan 8.150 nan 0.000 0.443 141 Y N -0.143 119.690 120.300 -0.779 0.000 2.274 141 Y HA -0.058 4.492 4.550 0.001 0.000 0.290 141 Y C 1.864 177.480 175.900 -0.474 0.000 1.145 141 Y CA 1.844 59.247 58.100 -1.162 0.000 1.203 141 Y CB -0.539 37.354 38.460 -0.945 0.000 0.984 141 Y HN 0.142 nan 8.280 nan 0.000 0.533 142 K N 0.864 120.827 120.400 -0.728 0.000 2.211 142 K HA -0.041 4.279 4.320 0.001 0.000 0.203 142 K C 0.786 177.254 176.600 -0.220 0.000 1.050 142 K CA 1.179 57.165 56.287 -0.501 0.000 0.945 142 K CB -0.198 31.983 32.500 -0.532 0.000 0.732 142 K HN 0.454 nan 8.250 nan 0.000 0.451 143 N N -0.237 118.353 118.700 -0.182 0.000 2.273 143 N HA 0.130 4.871 4.740 0.001 0.000 0.231 143 N C -1.015 174.476 175.510 -0.033 0.000 1.134 143 N CA 0.151 53.156 53.050 -0.075 0.000 0.856 143 N CB 1.232 39.699 38.487 -0.033 0.000 1.068 143 N HN -0.008 nan 8.380 nan 0.000 0.510 144 A N 2.085 124.870 122.820 -0.058 0.000 3.064 144 A HA 0.318 4.639 4.320 0.001 0.000 0.339 144 A C -2.387 175.228 177.584 0.051 0.000 1.078 144 A CA -1.238 50.816 52.037 0.028 0.000 0.869 144 A CB 0.387 19.429 19.000 0.070 0.000 1.067 144 A HN -0.067 nan 8.150 nan 0.000 0.480 145 P HA 0.239 nan 4.420 nan 0.000 0.267 145 P C 0.968 178.305 177.300 0.061 0.000 1.205 145 P CA 1.710 64.837 63.100 0.045 0.000 0.765 145 P CB 1.124 32.843 31.700 0.032 0.000 0.828 146 G N 2.373 111.211 108.800 0.063 0.000 2.234 146 G HA2 -0.194 3.766 3.960 0.001 0.000 0.235 146 G HA3 -0.194 3.766 3.960 0.001 0.000 0.235 146 G C -0.090 174.859 174.900 0.082 0.000 0.997 146 G CA -0.256 44.881 45.100 0.062 0.000 0.623 146 G HN 0.484 nan 8.290 nan 0.000 0.514 147 L N 0.857 122.155 121.223 0.125 0.000 2.343 147 L HA 0.491 4.832 4.340 0.001 0.000 0.275 147 L C 0.523 177.505 176.870 0.188 0.000 1.056 147 L CA -1.069 53.878 54.840 0.178 0.000 0.804 147 L CB 1.276 43.524 42.059 0.314 0.000 1.203 147 L HN 0.196 nan 8.230 nan 0.000 0.440 148 N N 3.470 122.271 118.700 0.169 0.000 2.452 148 N HA 0.088 4.829 4.740 0.001 0.000 0.266 148 N C -1.552 174.082 175.510 0.206 0.000 1.175 148 N CA -1.410 51.720 53.050 0.134 0.000 0.945 148 N CB 0.932 39.470 38.487 0.084 0.000 1.063 148 N HN 0.292 nan 8.380 nan 0.000 0.472 149 P HA -0.177 nan 4.420 nan 0.000 0.218 149 P C 0.677 177.972 177.300 -0.009 0.000 1.148 149 P CA 1.118 64.158 63.100 -0.099 0.000 0.822 149 P CB 0.286 31.724 31.700 -0.437 0.000 0.784 150 R N -0.243 120.280 120.500 0.038 0.000 2.328 150 R HA 0.017 4.357 4.340 0.001 0.000 0.207 150 R C 1.597 178.058 176.300 0.269 0.000 1.056 150 R CA 0.523 56.690 56.100 0.112 0.000 1.016 150 R CB -0.820 29.482 30.300 0.003 0.000 0.872 150 R HN 0.419 nan 8.270 nan 0.000 0.471 151 N N -0.506 118.379 118.700 0.308 0.000 2.467 151 N HA -0.004 4.736 4.740 0.001 0.000 0.184 151 N C -0.691 174.977 175.510 0.264 0.000 1.106 151 N CA -0.014 53.240 53.050 0.340 0.000 0.892 151 N CB 0.241 38.811 38.487 0.139 0.000 0.969 151 N HN -0.066 nan 8.380 nan 0.000 0.454 152 F N 0.741 120.816 119.950 0.209 0.000 2.411 152 F HA 0.269 4.797 4.527 0.001 0.000 0.352 152 F C 0.708 176.585 175.800 0.127 0.000 1.123 152 F CA -0.744 57.369 58.000 0.189 0.000 1.044 152 F CB 1.398 40.502 39.000 0.174 0.000 1.135 152 F HN -0.199 nan 8.300 nan 0.000 0.461 153 T N 0.294 114.995 114.554 0.246 0.000 2.901 153 T HA 0.938 5.288 4.350 0.001 0.000 0.293 153 T C -0.833 173.914 174.700 0.079 0.000 1.084 153 T CA -0.975 61.187 62.100 0.103 0.000 1.008 153 T CB 1.973 70.822 68.868 -0.031 0.000 1.170 153 T HN 0.721 nan 8.240 nan 0.000 0.509 154 A N 1.977 124.814 122.820 0.028 0.000 2.380 154 A HA 0.773 5.094 4.320 0.001 0.000 0.315 154 A C -0.371 177.159 177.584 -0.090 0.000 1.101 154 A CA -1.073 50.941 52.037 -0.038 0.000 0.771 154 A CB 1.603 20.594 19.000 -0.016 0.000 1.287 154 A HN 1.044 nan 8.150 nan 0.000 0.436 155 M N 2.457 121.945 119.600 -0.186 0.000 2.120 155 M HA 0.301 4.782 4.480 0.001 0.000 0.354 155 M C 0.528 176.694 176.300 -0.224 0.000 1.287 155 M CA 0.371 55.551 55.300 -0.200 0.000 1.103 155 M CB 0.608 33.053 32.600 -0.258 0.000 1.623 155 M HN 0.808 nan 8.290 nan 0.000 0.471 156 T N -0.112 114.385 114.554 -0.094 0.000 3.058 156 T HA 0.188 4.538 4.350 0.001 0.000 0.278 156 T C 1.234 175.938 174.700 0.006 0.000 0.974 156 T CA -0.449 61.611 62.100 -0.067 0.000 0.893 156 T CB -0.001 68.851 68.868 -0.027 0.000 1.138 156 T HN 0.702 nan 8.240 nan 0.000 0.529 157 R N 1.316 121.824 120.500 0.014 0.000 2.127 157 R HA 0.116 4.456 4.340 0.001 0.000 0.238 157 R C 1.944 178.296 176.300 0.087 0.000 1.134 157 R CA 0.963 57.090 56.100 0.046 0.000 0.975 157 R CB -1.228 29.104 30.300 0.053 0.000 0.865 157 R HN 0.423 nan 8.270 nan 0.000 0.447 158 L N 0.613 121.858 121.223 0.038 0.000 2.046 158 L HA -0.127 4.214 4.340 0.001 0.000 0.208 158 L C 1.252 178.172 176.870 0.083 0.000 1.077 158 L CA 2.064 56.937 54.840 0.055 0.000 0.747 158 L CB -0.642 41.437 42.059 0.033 0.000 0.896 158 L HN 0.209 nan 8.230 nan 0.000 0.432 159 D N -1.685 118.774 120.400 0.097 0.000 2.144 159 D HA -0.256 4.385 4.640 0.001 0.000 0.199 159 D C 1.931 178.280 176.300 0.081 0.000 0.984 159 D CA 1.651 55.702 54.000 0.086 0.000 0.834 159 D CB -0.147 40.718 40.800 0.109 0.000 0.955 159 D HN 0.592 nan 8.370 nan 0.000 0.465 160 H N 1.282 120.363 119.070 0.018 0.000 2.319 160 H HA -0.082 4.474 4.556 0.001 0.000 0.299 160 H C 1.768 177.115 175.328 0.033 0.000 1.092 160 H CA 1.881 57.943 56.048 0.022 0.000 1.302 160 H CB 0.169 29.938 29.762 0.012 0.000 1.373 160 H HN -0.060 nan 8.280 nan 0.000 0.497 161 N N 0.212 119.015 118.700 0.171 0.000 2.188 161 N HA -0.085 4.656 4.740 0.001 0.000 0.184 161 N C 1.937 177.474 175.510 0.045 0.000 1.018 161 N CA 0.961 54.074 53.050 0.104 0.000 0.858 161 N CB -0.214 38.339 38.487 0.109 0.000 0.989 161 N HN 0.388 nan 8.380 nan 0.000 0.426 162 R N 0.514 121.036 120.500 0.037 0.000 2.096 162 R HA 0.034 4.374 4.340 0.001 0.000 0.235 162 R C 2.099 178.405 176.300 0.009 0.000 1.127 162 R CA 1.249 57.358 56.100 0.015 0.000 0.968 162 R CB -0.214 30.083 30.300 -0.006 0.000 0.861 162 R HN 0.186 nan 8.270 nan 0.000 0.440 163 A N 1.395 124.215 122.820 -0.000 0.000 1.873 163 A HA -0.153 4.167 4.320 0.001 0.000 0.215 163 A C 1.849 179.546 177.584 0.189 0.000 1.186 163 A CA 1.216 53.313 52.037 0.100 0.000 0.616 163 A CB -0.212 18.848 19.000 0.100 0.000 0.823 163 A HN 0.162 nan 8.150 nan 0.000 0.442 164 K N -0.200 120.216 120.400 0.027 0.000 2.063 164 K HA -0.110 4.210 4.320 0.001 0.000 0.208 164 K C 2.321 178.955 176.600 0.057 0.000 1.048 164 K CA 1.159 57.449 56.287 0.005 0.000 0.928 164 K CB -0.361 32.108 32.500 -0.052 0.000 0.713 164 K HN 0.444 nan 8.250 nan 0.000 0.442 165 A N 1.627 124.486 122.820 0.066 0.000 1.877 165 A HA -0.206 4.114 4.320 0.001 0.000 0.216 165 A C 2.152 179.807 177.584 0.118 0.000 1.186 165 A CA 1.333 53.413 52.037 0.071 0.000 0.620 165 A CB -0.357 18.677 19.000 0.057 0.000 0.822 165 A HN 0.219 nan 8.150 nan 0.000 0.443 166 Q N -0.983 118.930 119.800 0.189 0.000 2.084 166 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 166 Q C 2.106 178.328 176.000 0.371 0.000 0.978 166 Q CA 1.380 57.366 55.803 0.306 0.000 0.844 166 Q CB -0.623 28.343 28.738 0.380 0.000 0.898 166 Q HN 0.581 nan 8.270 nan 0.000 0.426 167 L N 0.670 122.083 121.223 0.318 0.000 2.056 167 L HA -0.047 4.293 4.340 0.001 0.000 0.207 167 L C 2.141 179.019 176.870 0.013 0.000 1.078 167 L CA 1.951 56.861 54.840 0.117 0.000 0.749 167 L CB -0.888 41.148 42.059 -0.038 0.000 0.901 167 L HN 0.117 nan 8.230 nan 0.000 0.433 168 A N -0.639 122.196 122.820 0.025 0.000 1.877 168 A HA -0.277 4.044 4.320 0.001 0.000 0.216 168 A C 2.459 180.039 177.584 -0.007 0.000 1.186 168 A CA 2.058 54.089 52.037 -0.009 0.000 0.620 168 A CB -0.619 18.382 19.000 0.002 0.000 0.822 168 A HN 0.470 nan 8.150 nan 0.000 0.443 169 K N -0.504 119.917 120.400 0.035 0.000 2.032 169 K HA -0.228 4.093 4.320 0.001 0.000 0.209 169 K C 2.206 178.804 176.600 -0.002 0.000 1.048 169 K CA 1.896 58.203 56.287 0.034 0.000 0.927 169 K CB -0.124 32.424 32.500 0.079 0.000 0.712 169 K HN 0.291 nan 8.250 nan 0.000 0.441 170 K N 0.396 120.792 120.400 -0.007 0.000 2.057 170 K HA -0.106 4.215 4.320 0.001 0.000 0.207 170 K C 1.739 178.198 176.600 -0.235 0.000 1.049 170 K CA 2.292 58.482 56.287 -0.162 0.000 0.931 170 K CB -0.535 31.740 32.500 -0.375 0.000 0.714 170 K HN 0.345 nan 8.250 nan 0.000 0.440 171 T N -3.316 111.119 114.554 -0.198 0.000 3.100 171 T HA 0.184 4.534 4.350 0.001 0.000 0.253 171 T C 1.189 175.818 174.700 -0.120 0.000 1.118 171 T CA 0.355 62.345 62.100 -0.183 0.000 1.058 171 T CB -0.335 68.428 68.868 -0.175 0.000 0.953 171 T HN 0.373 nan 8.240 nan 0.000 0.515 172 G N 2.026 110.773 108.800 -0.088 0.000 2.273 172 G HA2 -0.207 3.753 3.960 0.001 0.000 0.280 172 G HA3 -0.207 3.753 3.960 0.001 0.000 0.280 172 G C 0.123 174.990 174.900 -0.054 0.000 1.047 172 G CA 0.501 45.564 45.100 -0.061 0.000 0.869 172 G HN 1.226 nan 8.290 nan 0.000 0.502 173 T N -2.511 112.010 114.554 -0.054 0.000 2.908 173 T HA 0.750 5.100 4.350 0.001 0.000 0.290 173 T C 0.733 175.411 174.700 -0.036 0.000 1.034 173 T CA 0.102 62.173 62.100 -0.048 0.000 1.010 173 T CB 2.139 70.971 68.868 -0.061 0.000 1.068 173 T HN 1.511 nan 8.240 nan 0.000 0.481 174 G N 0.513 109.295 108.800 -0.030 0.000 2.353 174 G HA2 0.292 4.253 3.960 0.001 0.000 0.239 174 G HA3 0.292 4.253 3.960 0.001 0.000 0.239 174 G C 1.091 175.977 174.900 -0.024 0.000 1.295 174 G CA -0.222 44.865 45.100 -0.022 0.000 0.884 174 G HN 0.889 nan 8.290 nan 0.000 0.537 175 V N 1.845 121.750 119.914 -0.014 0.000 2.688 175 V HA -0.137 3.983 4.120 0.001 0.000 0.256 175 V C 2.380 178.464 176.094 -0.018 0.000 1.084 175 V CA 2.530 64.823 62.300 -0.012 0.000 1.103 175 V CB -0.365 31.459 31.823 0.003 0.000 0.688 175 V HN 0.918 nan 8.190 nan 0.000 0.480 176 D N -0.915 119.475 120.400 -0.016 0.000 2.371 176 D HA -0.155 4.485 4.640 0.001 0.000 0.221 176 D C 1.700 177.982 176.300 -0.031 0.000 0.986 176 D CA 0.431 54.420 54.000 -0.018 0.000 0.899 176 D CB -0.324 40.468 40.800 -0.014 0.000 0.902 176 D HN 0.374 nan 8.370 nan 0.000 0.530 177 R N 0.161 120.638 120.500 -0.038 0.000 2.334 177 R HA 0.239 4.579 4.340 0.001 0.000 0.216 177 R C 0.390 176.651 176.300 -0.066 0.000 0.905 177 R CA -0.308 55.762 56.100 -0.049 0.000 1.064 177 R CB 0.672 30.944 30.300 -0.048 0.000 1.046 177 R HN 0.235 nan 8.270 nan 0.000 0.508 178 I N 2.082 122.612 120.570 -0.067 0.000 2.365 178 I HA 0.268 4.439 4.170 0.001 0.000 0.291 178 I C 0.431 176.484 176.117 -0.107 0.000 1.004 178 I CA -0.178 61.069 61.300 -0.089 0.000 1.311 178 I CB 0.982 38.935 38.000 -0.079 0.000 1.401 178 I HN -0.144 nan 8.210 nan 0.000 0.491 179 R N 4.846 125.257 120.500 -0.148 0.000 2.836 179 R HA 0.542 4.883 4.340 0.001 0.000 0.269 179 R C -0.315 175.791 176.300 -0.322 0.000 1.010 179 R CA -1.035 54.938 56.100 -0.213 0.000 0.930 179 R CB 1.876 32.049 30.300 -0.213 0.000 1.218 179 R HN 0.446 nan 8.270 nan 0.000 0.473 180 R N 0.289 120.455 120.500 -0.557 0.000 3.422 180 R HA -0.192 4.149 4.340 0.001 0.000 0.267 180 R C -0.290 175.825 176.300 -0.309 0.000 1.074 180 R CA 0.374 55.882 56.100 -0.985 0.000 0.718 180 R CB -1.484 28.152 30.300 -1.106 0.000 1.157 180 R HN 0.427 nan 8.270 nan 0.000 0.440 181 M N 0.405 119.916 119.600 -0.149 0.000 2.250 181 M HA 0.227 4.707 4.480 0.001 0.000 0.344 181 M C -0.231 176.201 176.300 0.220 0.000 1.150 181 M CA 0.769 56.033 55.300 -0.060 0.000 1.147 181 M CB 1.465 33.837 32.600 -0.379 0.000 1.498 181 M HN 0.125 nan 8.290 nan 0.000 0.461 182 T N 3.920 118.580 114.554 0.177 0.000 2.952 182 T HA 0.666 5.016 4.350 0.001 0.000 0.305 182 T C -1.460 173.224 174.700 -0.026 0.000 1.064 182 T CA -0.657 61.511 62.100 0.114 0.000 1.008 182 T CB 1.479 70.334 68.868 -0.021 0.000 1.078 182 T HN 0.474 nan 8.240 nan 0.000 0.459 183 V N 3.137 123.014 119.914 -0.061 0.000 2.407 183 V HA 0.515 4.635 4.120 0.001 0.000 0.291 183 V C -1.129 174.917 176.094 -0.080 0.000 1.018 183 V CA -0.949 61.343 62.300 -0.014 0.000 0.842 183 V CB 1.114 32.967 31.823 0.050 0.000 0.996 183 V HN 0.842 nan 8.190 nan 0.000 0.426 184 W N 3.013 124.304 121.300 -0.015 0.000 2.516 184 W HA 0.779 5.440 4.660 0.001 0.000 0.343 184 W C 0.924 177.225 176.519 -0.363 0.000 1.094 184 W CA 0.855 58.132 57.345 -0.113 0.000 1.250 184 W CB 1.223 30.771 29.460 0.146 0.000 1.308 184 W HN 1.045 nan 8.180 nan 0.000 0.588 185 G N 1.473 109.783 108.800 -0.817 0.000 2.488 185 G HA2 -0.282 3.679 3.960 0.001 0.000 0.237 185 G HA3 -0.282 3.679 3.960 0.001 0.000 0.237 185 G C -0.576 173.975 174.900 -0.581 0.000 1.209 185 G CA -0.358 44.050 45.100 -1.154 0.000 0.929 185 G HN 0.649 nan 8.290 nan 0.000 0.578 186 N N 0.185 118.718 118.700 -0.279 0.000 2.515 186 N HA 0.460 5.200 4.740 0.001 0.000 0.279 186 N C -0.052 175.443 175.510 -0.025 0.000 1.164 186 N CA -0.262 52.722 53.050 -0.110 0.000 0.982 186 N CB 0.900 39.353 38.487 -0.057 0.000 1.170 186 N HN 0.780 nan 8.380 nan 0.000 0.474 187 H N 1.123 120.147 119.070 -0.077 0.000 3.092 187 H HA 0.374 4.931 4.556 0.001 0.000 0.263 187 H C -0.622 174.683 175.328 -0.039 0.000 1.611 187 H CA 0.131 56.148 56.048 -0.052 0.000 1.457 187 H CB -0.681 29.055 29.762 -0.042 0.000 1.731 187 H HN 0.530 nan 8.280 nan 0.000 0.532 188 S N 0.658 116.226 115.700 -0.220 0.000 2.755 188 S HA 0.134 4.604 4.470 0.001 0.000 0.286 188 S C 1.026 175.538 174.600 -0.147 0.000 1.207 188 S CA -0.285 57.786 58.200 -0.215 0.000 0.892 188 S CB 0.224 63.354 63.200 -0.117 0.000 1.240 188 S HN 0.367 nan 8.310 nan 0.000 0.525 189 S N 0.215 115.849 115.700 -0.110 0.000 2.507 189 S HA -0.042 4.428 4.470 0.001 0.000 0.235 189 S C 1.523 176.091 174.600 -0.052 0.000 0.988 189 S CA 1.427 59.579 58.200 -0.080 0.000 0.944 189 S CB -1.305 61.854 63.200 -0.069 0.000 0.762 189 S HN 1.314 nan 8.310 nan 0.000 0.526 190 T N 0.075 114.603 114.554 -0.044 0.000 3.107 190 T HA 0.361 4.711 4.350 0.001 0.000 0.249 190 T C 0.597 175.308 174.700 0.019 0.000 1.096 190 T CA -0.425 61.663 62.100 -0.020 0.000 1.012 190 T CB -0.857 67.995 68.868 -0.025 0.000 0.977 190 T HN 0.589 nan 8.240 nan 0.000 0.527 191 M N 0.968 120.576 119.600 0.012 0.000 2.246 191 M HA 0.406 4.886 4.480 0.001 0.000 0.327 191 M C -0.456 175.952 176.300 0.180 0.000 1.090 191 M CA -0.385 54.950 55.300 0.058 0.000 1.087 191 M CB -0.357 32.259 32.600 0.026 0.000 1.587 191 M HN 0.075 nan 8.290 nan 0.000 0.444 192 F N 5.305 125.309 119.950 0.090 0.000 2.366 192 F HA 0.658 5.185 4.527 0.001 0.000 0.366 192 F C -2.644 173.349 175.800 0.322 0.000 1.096 192 F CA -3.082 55.027 58.000 0.182 0.000 1.060 192 F CB 1.313 40.419 39.000 0.177 0.000 1.282 192 F HN 0.474 nan 8.300 nan 0.000 0.450 193 P HA 0.103 nan 4.420 nan 0.000 0.287 193 P C -0.966 176.149 177.300 -0.308 0.000 1.307 193 P CA -0.053 62.985 63.100 -0.103 0.000 0.777 193 P CB 1.220 32.963 31.700 0.072 0.000 0.883 194 D N 3.739 123.979 120.400 -0.267 0.000 2.313 194 D HA 0.127 4.768 4.640 0.001 0.000 0.239 194 D C 0.449 176.747 176.300 -0.005 0.000 1.142 194 D CA -0.336 53.613 54.000 -0.086 0.000 0.847 194 D CB 0.741 41.806 40.800 0.442 0.000 1.082 194 D HN 0.059 nan 8.370 nan 0.000 0.480 195 L N 4.096 125.145 121.223 -0.290 0.000 2.640 195 L HA 0.205 4.545 4.340 0.001 0.000 0.230 195 L C 1.430 178.024 176.870 -0.460 0.000 1.123 195 L CA 0.119 54.623 54.840 -0.559 0.000 0.900 195 L CB -0.398 40.927 42.059 -1.225 0.000 1.146 195 L HN 0.385 nan 8.230 nan 0.000 0.484 196 F N -0.681 119.208 119.950 -0.102 0.000 2.269 196 F HA -0.134 4.393 4.527 0.001 0.000 0.301 196 F C 2.144 177.733 175.800 -0.352 0.000 1.082 196 F CA 1.283 59.146 58.000 -0.229 0.000 1.360 196 F CB -0.305 38.545 39.000 -0.248 0.000 1.041 196 F HN 0.272 nan 8.300 nan 0.000 0.512 197 H N -1.619 117.640 119.070 0.315 0.000 2.893 197 H HA 0.506 5.063 4.556 0.001 0.000 0.270 197 H C 0.826 176.231 175.328 0.128 0.000 1.095 197 H CA 0.265 56.489 56.048 0.293 0.000 1.186 197 H CB -0.178 29.887 29.762 0.506 0.000 1.562 197 H HN 0.064 nan 8.280 nan 0.000 0.536 198 A N 1.491 124.363 122.820 0.087 0.000 2.371 198 A HA 0.312 4.632 4.320 0.001 0.000 0.257 198 A C 0.125 177.654 177.584 -0.092 0.000 1.089 198 A CA -0.096 51.908 52.037 -0.055 0.000 0.794 198 A CB 0.708 19.633 19.000 -0.124 0.000 1.029 198 A HN 0.314 nan 8.150 nan 0.000 0.488 199 E N 0.341 120.466 120.200 -0.124 0.000 2.248 199 E HA 0.501 4.851 4.350 0.001 0.000 0.267 199 E C -1.573 174.955 176.600 -0.119 0.000 0.877 199 E CA -0.729 55.605 56.400 -0.110 0.000 0.759 199 E CB 2.344 31.986 29.700 -0.097 0.000 1.182 199 E HN 0.316 nan 8.360 nan 0.000 0.418 200 V N 3.130 122.978 119.914 -0.109 0.000 2.304 200 V HA 0.096 4.216 4.120 0.001 0.000 0.278 200 V C -0.126 175.917 176.094 -0.085 0.000 1.018 200 V CA -0.390 61.847 62.300 -0.105 0.000 0.814 200 V CB 0.798 32.548 31.823 -0.122 0.000 1.021 200 V HN 0.904 nan 8.190 nan 0.000 0.440 201 D N 4.373 124.728 120.400 -0.075 0.000 2.723 201 D HA -0.173 4.468 4.640 0.001 0.000 0.236 201 D C 1.234 177.501 176.300 -0.055 0.000 1.138 201 D CA 2.123 56.087 54.000 -0.061 0.000 0.676 201 D CB -1.044 39.722 40.800 -0.057 0.000 1.069 201 D HN 1.256 nan 8.370 nan 0.000 0.430 202 G N -0.881 107.884 108.800 -0.058 0.000 2.308 202 G HA2 -0.324 3.637 3.960 0.001 0.000 0.221 202 G HA3 -0.324 3.637 3.960 0.001 0.000 0.221 202 G C 0.458 175.331 174.900 -0.044 0.000 1.032 202 G CA 0.142 45.214 45.100 -0.047 0.000 0.623 202 G HN 0.579 nan 8.290 nan 0.000 0.506 203 R N 2.040 122.508 120.500 -0.053 0.000 2.404 203 R HA 0.465 4.806 4.340 0.001 0.000 0.291 203 R C -2.388 173.874 176.300 -0.064 0.000 1.025 203 R CA -1.634 54.435 56.100 -0.052 0.000 0.991 203 R CB 1.224 31.489 30.300 -0.059 0.000 1.053 203 R HN 0.187 nan 8.270 nan 0.000 0.479 204 P HA -0.062 nan 4.420 nan 0.000 0.268 204 P C 0.062 177.300 177.300 -0.103 0.000 1.204 204 P CA 0.285 63.350 63.100 -0.058 0.000 0.768 204 P CB 0.945 32.630 31.700 -0.025 0.000 0.842 205 A N 4.935 127.668 122.820 -0.144 0.000 1.892 205 A HA -0.172 4.149 4.320 0.001 0.000 0.218 205 A C 1.974 179.421 177.584 -0.228 0.000 1.188 205 A CA 1.491 53.400 52.037 -0.213 0.000 0.631 205 A CB -1.250 17.577 19.000 -0.288 0.000 0.822 205 A HN 0.521 nan 8.150 nan 0.000 0.447 206 L N -0.098 120.996 121.223 -0.216 0.000 2.633 206 L HA -0.041 4.299 4.340 0.001 0.000 0.235 206 L C 1.759 178.562 176.870 -0.113 0.000 1.163 206 L CA 1.322 56.052 54.840 -0.183 0.000 0.859 206 L CB -1.391 40.579 42.059 -0.149 0.000 0.973 206 L HN 0.556 nan 8.230 nan 0.000 0.451 207 E N -0.894 119.243 120.200 -0.106 0.000 2.472 207 E HA 0.046 4.396 4.350 0.001 0.000 0.196 207 E C 1.721 178.260 176.600 -0.101 0.000 1.033 207 E CA 0.047 56.399 56.400 -0.080 0.000 0.886 207 E CB 0.454 30.116 29.700 -0.062 0.000 0.944 207 E HN 0.460 nan 8.360 nan 0.000 0.492 208 L N -0.136 121.002 121.223 -0.141 0.000 2.672 208 L HA 0.190 4.531 4.340 0.001 0.000 0.236 208 L C 0.381 177.117 176.870 -0.224 0.000 1.092 208 L CA -0.169 54.569 54.840 -0.170 0.000 0.887 208 L CB 1.022 42.971 42.059 -0.183 0.000 1.168 208 L HN -0.088 nan 8.230 nan 0.000 0.502 209 V N -3.116 116.662 119.914 -0.225 0.000 3.007 209 V HA 0.608 4.729 4.120 0.001 0.000 0.311 209 V C -1.415 174.623 176.094 -0.093 0.000 1.120 209 V CA -1.026 61.128 62.300 -0.245 0.000 0.980 209 V CB 1.974 33.572 31.823 -0.375 0.000 1.033 209 V HN 0.210 nan 8.190 nan 0.000 0.429 210 D N 2.919 123.320 120.400 0.002 0.000 2.387 210 D HA 0.415 5.055 4.640 0.001 0.000 0.255 210 D C 0.971 177.366 176.300 0.157 0.000 1.081 210 D CA -0.934 53.104 54.000 0.063 0.000 0.994 210 D CB 0.866 41.704 40.800 0.062 0.000 1.127 210 D HN 0.327 nan 8.370 nan 0.000 0.513 211 M N 0.014 119.684 119.600 0.118 0.000 2.213 211 M HA -0.090 4.391 4.480 0.001 0.000 0.263 211 M C 1.597 177.983 176.300 0.144 0.000 1.062 211 M CA 1.321 56.697 55.300 0.128 0.000 1.105 211 M CB -0.999 31.633 32.600 0.054 0.000 1.385 211 M HN 0.563 nan 8.290 nan 0.000 0.417 212 E N -0.974 119.314 120.200 0.146 0.000 2.058 212 E HA -0.238 4.112 4.350 0.001 0.000 0.194 212 E C 1.814 178.527 176.600 0.188 0.000 0.997 212 E CA 1.379 57.863 56.400 0.140 0.000 0.801 212 E CB -0.450 29.326 29.700 0.127 0.000 0.746 212 E HN 0.694 nan 8.360 nan 0.000 0.450 213 W N 0.742 122.085 121.300 0.070 0.000 2.358 213 W HA -0.269 4.391 4.660 0.000 0.000 0.303 213 W C 2.267 178.895 176.519 0.181 0.000 1.208 213 W CA 1.664 59.065 57.345 0.093 0.000 1.274 213 W CB -0.632 28.859 29.460 0.051 0.000 1.138 213 W HN 0.121 nan 8.180 nan 0.000 0.515 214 Y N 1.590 121.957 120.300 0.112 0.000 2.097 214 Y HA -0.247 4.303 4.550 0.001 0.000 0.282 214 Y C 2.358 178.238 175.900 -0.034 0.000 1.152 214 Y CA 2.541 60.603 58.100 -0.063 0.000 1.136 214 Y CB -1.167 37.258 38.460 -0.059 0.000 0.975 214 Y HN 0.227 nan 8.280 nan 0.000 0.498 215 E N -0.661 119.501 120.200 -0.063 0.000 2.112 215 E HA -0.129 4.221 4.350 0.001 0.000 0.190 215 E C 1.758 178.336 176.600 -0.037 0.000 0.979 215 E CA 0.924 57.280 56.400 -0.073 0.000 0.814 215 E CB 0.157 29.881 29.700 0.040 0.000 0.762 215 E HN 0.217 nan 8.360 nan 0.000 0.460 216 K N -0.278 120.102 120.400 -0.033 0.000 2.323 216 K HA 0.073 4.393 4.320 0.001 0.000 0.197 216 K C 1.716 178.253 176.600 -0.104 0.000 1.043 216 K CA 0.360 56.622 56.287 -0.041 0.000 0.997 216 K CB 0.844 33.348 32.500 0.006 0.000 0.807 216 K HN 0.091 nan 8.250 nan 0.000 0.497 217 V N -0.459 119.314 119.914 -0.234 0.000 2.948 217 V HA 0.022 4.142 4.120 0.001 0.000 0.234 217 V C 1.755 177.591 176.094 -0.430 0.000 1.205 217 V CA 0.150 62.247 62.300 -0.340 0.000 1.234 217 V CB -0.475 31.064 31.823 -0.472 0.000 1.020 217 V HN -0.013 nan 8.190 nan 0.000 0.491 218 F N 1.564 120.976 119.950 -0.896 0.000 2.046 218 F HA -0.171 4.357 4.527 0.001 0.000 0.297 218 F C 2.139 177.772 175.800 -0.279 0.000 1.123 218 F CA 2.074 59.647 58.000 -0.712 0.000 1.199 218 F CB -0.314 38.199 39.000 -0.811 0.000 0.972 218 F HN 0.017 nan 8.300 nan 0.000 0.474 219 I N 0.400 120.862 120.570 -0.180 0.000 2.163 219 I HA -0.258 3.912 4.170 0.001 0.000 0.243 219 I C -0.527 175.459 176.117 -0.217 0.000 1.085 219 I CA 1.531 62.711 61.300 -0.201 0.000 1.347 219 I CB -1.925 36.057 38.000 -0.031 0.000 1.044 219 I HN 0.158 nan 8.210 nan 0.000 0.408 220 P HA -0.114 nan 4.420 nan 0.000 0.217 220 P C 1.639 178.847 177.300 -0.153 0.000 1.150 220 P CA 1.508 64.528 63.100 -0.132 0.000 0.832 220 P CB -0.087 31.552 31.700 -0.101 0.000 0.787 221 T N -0.866 113.570 114.554 -0.196 0.000 2.777 221 T HA -0.087 4.263 4.350 0.001 0.000 0.266 221 T C 1.836 176.417 174.700 -0.198 0.000 1.040 221 T CA 1.171 63.170 62.100 -0.169 0.000 1.141 221 T CB -0.992 67.785 68.868 -0.151 0.000 0.868 221 T HN -0.111 nan 8.240 nan 0.000 0.444 222 V N 1.728 121.444 119.914 -0.330 0.000 2.407 222 V HA -0.134 3.986 4.120 0.001 0.000 0.248 222 V C 2.866 178.852 176.094 -0.180 0.000 1.055 222 V CA 1.611 63.730 62.300 -0.301 0.000 1.049 222 V CB -1.128 30.401 31.823 -0.490 0.000 0.662 222 V HN 0.523 nan 8.190 nan 0.000 0.455 223 A N -1.099 121.619 122.820 -0.169 0.000 2.015 223 A HA -0.218 4.102 4.320 0.001 0.000 0.219 223 A C 2.206 179.735 177.584 -0.092 0.000 1.163 223 A CA 1.614 53.583 52.037 -0.114 0.000 0.646 223 A CB -0.343 18.598 19.000 -0.100 0.000 0.806 223 A HN 0.496 nan 8.150 nan 0.000 0.448 224 Q N -0.768 118.978 119.800 -0.089 0.000 2.392 224 Q HA -0.003 4.338 4.340 0.001 0.000 0.203 224 Q C 1.934 177.904 176.000 -0.050 0.000 0.917 224 Q CA 0.299 56.064 55.803 -0.064 0.000 0.939 224 Q CB -0.008 28.695 28.738 -0.058 0.000 1.063 224 Q HN 0.517 nan 8.270 nan 0.000 0.516 225 R N 0.214 120.681 120.500 -0.056 0.000 2.113 225 R HA -0.140 4.200 4.340 0.001 0.000 0.244 225 R C 2.048 178.339 176.300 -0.015 0.000 1.142 225 R CA 2.216 58.295 56.100 -0.034 0.000 0.953 225 R CB -1.127 29.150 30.300 -0.038 0.000 0.860 225 R HN 0.355 nan 8.270 nan 0.000 0.438 226 G N -0.825 107.967 108.800 -0.014 0.000 2.440 226 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 226 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 226 G C 1.534 176.433 174.900 -0.003 0.000 1.154 226 G CA 0.907 46.007 45.100 0.001 0.000 0.767 226 G HN 0.515 nan 8.290 nan 0.000 0.552 227 A N 1.064 123.875 122.820 -0.014 0.000 1.930 227 A HA 0.345 4.665 4.320 0.001 0.000 0.217 227 A C 2.799 180.379 177.584 -0.007 0.000 1.175 227 A CA 2.038 54.067 52.037 -0.012 0.000 0.627 227 A CB -0.691 18.297 19.000 -0.020 0.000 0.815 227 A HN 0.747 nan 8.150 nan 0.000 0.443 228 A N 0.013 122.827 122.820 -0.009 0.000 1.933 228 A HA -0.081 4.239 4.320 0.001 0.000 0.218 228 A C 2.096 179.681 177.584 0.003 0.000 1.175 228 A CA 1.515 53.550 52.037 -0.004 0.000 0.628 228 A CB -0.572 18.425 19.000 -0.005 0.000 0.814 228 A HN 0.501 nan 8.150 nan 0.000 0.444 229 I N -0.467 120.106 120.570 0.005 0.000 2.252 229 I HA -0.231 3.939 4.170 0.001 0.000 0.245 229 I C 2.239 178.363 176.117 0.011 0.000 1.102 229 I CA 1.160 62.467 61.300 0.011 0.000 1.385 229 I CB -0.292 37.718 38.000 0.016 0.000 1.064 229 I HN 0.303 nan 8.210 nan 0.000 0.414 230 I N 0.278 120.853 120.570 0.010 0.000 2.226 230 I HA -0.306 3.865 4.170 0.001 0.000 0.245 230 I C 2.559 178.680 176.117 0.007 0.000 1.100 230 I CA 1.410 62.716 61.300 0.010 0.000 1.374 230 I CB -0.411 37.593 38.000 0.008 0.000 1.057 230 I HN 0.295 nan 8.210 nan 0.000 0.413 231 Q N 0.398 120.200 119.800 0.004 0.000 2.170 231 Q HA -0.172 4.168 4.340 0.001 0.000 0.203 231 Q C 2.381 178.385 176.000 0.005 0.000 0.976 231 Q CA 1.642 57.447 55.803 0.003 0.000 0.858 231 Q CB -0.122 28.616 28.738 0.001 0.000 0.907 231 Q HN 0.605 nan 8.270 nan 0.000 0.433 232 A N 0.993 123.818 122.820 0.007 0.000 1.861 232 A HA -0.070 4.250 4.320 0.001 0.000 0.212 232 A C 1.938 179.528 177.584 0.009 0.000 1.199 232 A CA 0.753 52.795 52.037 0.008 0.000 0.613 232 A CB -0.119 18.887 19.000 0.010 0.000 0.846 232 A HN 0.148 nan 8.150 nan 0.000 0.446 233 R N -1.608 118.899 120.500 0.011 0.000 2.210 233 R HA 0.195 4.536 4.340 0.001 0.000 0.203 233 R C 1.274 177.581 176.300 0.011 0.000 1.010 233 R CA 0.618 56.725 56.100 0.012 0.000 1.008 233 R CB -0.028 30.282 30.300 0.016 0.000 0.923 233 R HN 0.715 nan 8.270 nan 0.000 0.469 234 G N 0.551 109.357 108.800 0.010 0.000 2.136 234 G HA2 -0.256 3.705 3.960 0.001 0.000 0.242 234 G HA3 -0.256 3.705 3.960 0.001 0.000 0.242 234 G C -0.080 174.826 174.900 0.011 0.000 0.989 234 G CA 0.165 45.270 45.100 0.009 0.000 0.682 234 G HN 0.634 nan 8.290 nan 0.000 0.522 235 A N -0.876 121.952 122.820 0.014 0.000 2.594 235 A HA 0.948 5.269 4.320 0.001 0.000 0.295 235 A C 0.278 177.876 177.584 0.023 0.000 1.071 235 A CA 0.653 52.700 52.037 0.018 0.000 0.685 235 A CB 0.672 19.683 19.000 0.019 0.000 1.285 235 A HN 1.915 nan 8.150 nan 0.000 0.405 236 S N 0.504 116.220 115.700 0.028 0.000 2.596 236 S HA 0.391 4.861 4.470 0.001 0.000 0.260 236 S C 0.628 175.251 174.600 0.038 0.000 1.336 236 S CA 0.303 58.522 58.200 0.033 0.000 0.993 236 S CB 0.495 63.719 63.200 0.039 0.000 0.923 236 S HN 1.896 nan 8.310 nan 0.000 0.567 237 S N 0.254 115.979 115.700 0.041 0.000 4.139 237 S HA 0.463 4.934 4.470 0.001 0.000 0.215 237 S C 1.044 175.674 174.600 0.051 0.000 1.390 237 S CA -0.412 57.814 58.200 0.043 0.000 0.885 237 S CB -0.432 62.793 63.200 0.042 0.000 1.560 237 S HN 0.972 nan 8.310 nan 0.000 0.449 238 A N 3.188 126.042 122.820 0.056 0.000 1.855 238 A HA 0.205 4.525 4.320 0.001 0.000 0.215 238 A C 2.419 180.042 177.584 0.066 0.000 1.191 238 A CA 1.338 53.415 52.037 0.067 0.000 0.613 238 A CB -1.366 17.683 19.000 0.082 0.000 0.829 238 A HN 1.049 nan 8.150 nan 0.000 0.442 239 A N 0.268 123.125 122.820 0.062 0.000 1.933 239 A HA -0.087 4.234 4.320 0.001 0.000 0.218 239 A C 2.483 180.093 177.584 0.044 0.000 1.175 239 A CA 2.377 54.446 52.037 0.054 0.000 0.628 239 A CB -0.902 18.125 19.000 0.046 0.000 0.814 239 A HN 0.949 nan 8.150 nan 0.000 0.444 240 S N -0.194 115.531 115.700 0.042 0.000 2.436 240 S HA 0.200 4.670 4.470 0.001 0.000 0.228 240 S C 2.017 176.640 174.600 0.038 0.000 1.014 240 S CA 0.991 59.215 58.200 0.039 0.000 0.950 240 S CB -0.435 62.788 63.200 0.038 0.000 0.784 240 S HN 0.788 nan 8.310 nan 0.000 0.504 241 A N 2.035 124.879 122.820 0.040 0.000 1.929 241 A HA 0.430 4.750 4.320 0.001 0.000 0.216 241 A C 2.487 180.087 177.584 0.027 0.000 1.176 241 A CA 1.378 53.434 52.037 0.031 0.000 0.628 241 A CB -1.343 17.680 19.000 0.038 0.000 0.816 241 A HN 0.753 nan 8.150 nan 0.000 0.444 242 A N 0.432 123.275 122.820 0.038 0.000 1.902 242 A HA -0.223 4.097 4.320 0.001 0.000 0.217 242 A C 2.080 179.680 177.584 0.027 0.000 1.181 242 A CA 1.720 53.778 52.037 0.036 0.000 0.623 242 A CB -0.770 18.260 19.000 0.050 0.000 0.818 242 A HN 0.669 nan 8.150 nan 0.000 0.443 243 N N 0.481 119.199 118.700 0.030 0.000 2.104 243 N HA -0.174 4.567 4.740 0.001 0.000 0.190 243 N C 1.921 177.450 175.510 0.032 0.000 1.024 243 N CA 1.608 54.675 53.050 0.028 0.000 0.853 243 N CB -0.234 38.272 38.487 0.031 0.000 1.008 243 N HN 0.368 nan 8.380 nan 0.000 0.424 244 A N 0.872 123.712 122.820 0.034 0.000 1.933 244 A HA 0.034 4.355 4.320 0.001 0.000 0.218 244 A C 2.421 180.033 177.584 0.047 0.000 1.175 244 A CA 1.739 53.800 52.037 0.041 0.000 0.628 244 A CB -0.838 18.179 19.000 0.029 0.000 0.814 244 A HN 0.498 nan 8.150 nan 0.000 0.444 245 A N -0.020 122.812 122.820 0.020 0.000 1.902 245 A HA -0.077 4.243 4.320 0.001 0.000 0.217 245 A C 2.120 179.731 177.584 0.045 0.000 1.181 245 A CA 1.508 53.549 52.037 0.006 0.000 0.623 245 A CB -0.578 18.414 19.000 -0.013 0.000 0.818 245 A HN 0.493 nan 8.150 nan 0.000 0.443 246 I N -0.503 120.084 120.570 0.028 0.000 2.226 246 I HA -0.258 3.912 4.170 0.001 0.000 0.245 246 I C 2.500 178.640 176.117 0.039 0.000 1.100 246 I CA 1.628 62.935 61.300 0.013 0.000 1.374 246 I CB -0.419 37.577 38.000 -0.006 0.000 1.057 246 I HN 0.431 nan 8.210 nan 0.000 0.413 247 E N -0.374 119.858 120.200 0.053 0.000 2.106 247 E HA -0.263 4.087 4.350 0.001 0.000 0.192 247 E C 2.117 178.770 176.600 0.089 0.000 0.984 247 E CA 0.890 57.321 56.400 0.053 0.000 0.806 247 E CB -0.207 29.518 29.700 0.041 0.000 0.750 247 E HN 0.516 nan 8.360 nan 0.000 0.458 248 H N 1.146 120.225 119.070 0.014 0.000 2.293 248 H HA -0.122 4.434 4.556 0.001 0.000 0.300 248 H C 2.010 177.429 175.328 0.152 0.000 1.082 248 H CA 1.307 57.379 56.048 0.040 0.000 1.308 248 H CB 0.105 29.882 29.762 0.025 0.000 1.375 248 H HN 0.085 nan 8.280 nan 0.000 0.495 249 I N 1.109 121.903 120.570 0.373 0.000 2.202 249 I HA -0.215 3.956 4.170 0.001 0.000 0.242 249 I C 2.909 179.099 176.117 0.120 0.000 1.091 249 I CA 0.968 62.432 61.300 0.274 0.000 1.368 249 I CB -1.089 36.936 38.000 0.041 0.000 1.058 249 I HN 0.264 nan 8.210 nan 0.000 0.410 250 R N 1.068 121.596 120.500 0.046 0.000 2.094 250 R HA -0.228 4.112 4.340 0.001 0.000 0.239 250 R C 1.798 178.132 176.300 0.057 0.000 1.137 250 R CA 2.276 58.383 56.100 0.011 0.000 0.943 250 R CB -0.162 30.137 30.300 -0.001 0.000 0.850 250 R HN 0.314 nan 8.270 nan 0.000 0.433 251 D N -0.735 119.709 120.400 0.074 0.000 2.219 251 D HA -0.180 4.460 4.640 0.001 0.000 0.205 251 D C 1.467 177.865 176.300 0.162 0.000 0.970 251 D CA 0.683 54.728 54.000 0.074 0.000 0.851 251 D CB -0.384 40.425 40.800 0.014 0.000 0.943 251 D HN 0.395 nan 8.370 nan 0.000 0.488 252 W N 2.083 123.365 121.300 -0.030 0.000 2.407 252 W HA 0.059 4.720 4.660 0.001 0.000 0.305 252 W C 2.165 178.729 176.519 0.075 0.000 1.196 252 W CA 1.623 58.983 57.345 0.024 0.000 1.311 252 W CB -0.720 28.760 29.460 0.032 0.000 1.135 252 W HN -0.049 nan 8.180 nan 0.000 0.514 253 A N 0.065 122.992 122.820 0.180 0.000 1.898 253 A HA -0.015 4.306 4.320 0.001 0.000 0.214 253 A C 2.203 179.829 177.584 0.070 0.000 1.183 253 A CA 1.544 53.614 52.037 0.055 0.000 0.622 253 A CB -0.844 18.158 19.000 0.003 0.000 0.824 253 A HN 0.265 nan 8.150 nan 0.000 0.444 254 L N -1.364 119.897 121.223 0.062 0.000 2.375 254 L HA 0.328 4.668 4.340 0.001 0.000 0.215 254 L C 1.111 178.018 176.870 0.061 0.000 1.108 254 L CA 0.464 55.331 54.840 0.046 0.000 0.830 254 L CB -0.568 41.504 42.059 0.022 0.000 0.959 254 L HN 0.590 nan 8.230 nan 0.000 0.457 255 G N 0.569 109.422 108.800 0.088 0.000 2.674 255 G HA2 -0.129 3.831 3.960 0.001 0.000 0.686 255 G HA3 -0.129 3.831 3.960 0.001 0.000 0.686 255 G C -0.226 174.712 174.900 0.065 0.000 1.195 255 G CA -0.495 44.656 45.100 0.085 0.000 0.776 255 G HN 0.081 nan 8.290 nan 0.000 0.654 256 T N 0.844 115.438 114.554 0.066 0.000 2.909 256 T HA 0.740 5.091 4.350 0.001 0.000 0.289 256 T C -1.439 173.287 174.700 0.044 0.000 1.005 256 T CA -0.785 61.346 62.100 0.052 0.000 1.084 256 T CB 1.732 70.641 68.868 0.067 0.000 0.975 256 T HN 0.709 nan 8.240 nan 0.000 0.509 257 P HA 0.200 nan 4.420 nan 0.000 0.269 257 P C -0.176 177.136 177.300 0.020 0.000 1.215 257 P CA -0.345 62.766 63.100 0.017 0.000 0.780 257 P CB 0.448 32.149 31.700 0.002 0.000 0.898 258 E N 0.806 121.017 120.200 0.017 0.000 2.465 258 E HA 0.256 4.606 4.350 0.001 0.000 0.260 258 E C 1.352 177.956 176.600 0.007 0.000 0.980 258 E CA 1.438 57.850 56.400 0.020 0.000 0.927 258 E CB -0.741 28.968 29.700 0.015 0.000 0.934 258 E HN 0.765 nan 8.360 nan 0.000 0.459 259 G N 3.315 112.128 108.800 0.023 0.000 2.155 259 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 259 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 259 G C 0.073 174.932 174.900 -0.068 0.000 0.983 259 G CA 0.419 45.519 45.100 0.001 0.000 0.676 259 G HN 0.668 nan 8.290 nan 0.000 0.528 260 D N -1.120 119.251 120.400 -0.048 0.000 2.614 260 D HA 0.770 5.410 4.640 0.001 0.000 0.264 260 D C -0.259 176.060 176.300 0.031 0.000 1.092 260 D CA -0.155 53.745 54.000 -0.166 0.000 1.071 260 D CB 1.333 42.057 40.800 -0.128 0.000 1.443 260 D HN 0.529 nan 8.370 nan 0.000 0.528 261 W N 0.417 121.726 121.300 0.014 0.000 3.005 261 W HA 0.632 5.292 4.660 0.001 0.000 0.343 261 W C -1.635 174.860 176.519 -0.039 0.000 1.243 261 W CA -1.020 56.315 57.345 -0.018 0.000 1.186 261 W CB -0.200 29.247 29.460 -0.021 0.000 1.453 261 W HN 0.298 nan 8.180 nan 0.000 0.575 262 V N -1.345 118.713 119.914 0.239 0.000 3.158 262 V HA 0.860 4.980 4.120 0.001 0.000 0.311 262 V C -0.593 175.414 176.094 -0.145 0.000 1.181 262 V CA -1.264 60.976 62.300 -0.099 0.000 1.054 262 V CB 1.305 32.968 31.823 -0.266 0.000 1.085 262 V HN 0.685 nan 8.190 nan 0.000 0.446 263 S N 2.020 117.484 115.700 -0.394 0.000 2.462 263 S HA 0.830 5.300 4.470 0.001 0.000 0.294 263 S C -0.461 173.992 174.600 -0.245 0.000 1.144 263 S CA -0.508 57.567 58.200 -0.208 0.000 1.088 263 S CB 0.683 63.872 63.200 -0.019 0.000 1.009 263 S HN 0.719 nan 8.310 nan 0.000 0.484 264 M N 2.380 121.838 119.600 -0.235 0.000 2.371 264 M HA 0.463 4.943 4.480 0.001 0.000 0.287 264 M C -0.925 175.277 176.300 -0.163 0.000 1.149 264 M CA -0.603 54.542 55.300 -0.258 0.000 0.929 264 M CB 2.219 34.487 32.600 -0.553 0.000 1.683 264 M HN 0.653 nan 8.290 nan 0.000 0.470 265 A N 3.024 125.791 122.820 -0.089 0.000 2.269 265 A HA 0.718 5.039 4.320 0.001 0.000 0.302 265 A C -0.388 177.187 177.584 -0.015 0.000 1.266 265 A CA -0.525 51.485 52.037 -0.045 0.000 0.894 265 A CB 0.091 19.069 19.000 -0.037 0.000 1.147 265 A HN 0.782 nan 8.150 nan 0.000 0.537 266 V N 0.060 120.022 119.914 0.079 0.000 3.102 266 V HA 0.753 4.873 4.120 0.001 0.000 0.312 266 V C -3.184 173.036 176.094 0.209 0.000 1.135 266 V CA -2.937 59.413 62.300 0.084 0.000 1.022 266 V CB 1.815 33.627 31.823 -0.019 0.000 1.056 266 V HN 0.545 nan 8.190 nan 0.000 0.436 267 P HA 0.148 nan 4.420 nan 0.000 0.262 267 P C -0.038 177.363 177.300 0.169 0.000 1.199 267 P CA 0.640 63.789 63.100 0.082 0.000 0.763 267 P CB 0.460 32.027 31.700 -0.222 0.000 0.790 268 S N 3.308 119.163 115.700 0.258 0.000 2.549 268 S HA 0.035 4.506 4.470 0.001 0.000 0.283 268 S C 0.554 175.219 174.600 0.108 0.000 1.320 268 S CA 0.038 58.402 58.200 0.273 0.000 1.058 268 S CB -0.018 63.370 63.200 0.312 0.000 0.882 268 S HN 0.384 nan 8.310 nan 0.000 0.498 269 Q N 2.740 122.557 119.800 0.028 0.000 2.165 269 Q HA 0.295 4.636 4.340 0.001 0.000 0.245 269 Q C 1.016 177.000 176.000 -0.027 0.000 0.841 269 Q CA 0.229 56.025 55.803 -0.011 0.000 1.078 269 Q CB 0.696 29.405 28.738 -0.048 0.000 1.169 269 Q HN 1.159 nan 8.270 nan 0.000 0.475 270 G N 0.912 109.715 108.800 0.005 0.000 2.175 270 G HA2 -0.252 3.709 3.960 0.001 0.000 0.244 270 G HA3 -0.252 3.709 3.960 0.001 0.000 0.244 270 G C -0.187 174.696 174.900 -0.028 0.000 0.982 270 G CA -0.279 44.819 45.100 -0.005 0.000 0.641 270 G HN 0.354 nan 8.290 nan 0.000 0.527 271 E N -0.671 119.480 120.200 -0.081 0.000 2.452 271 E HA 0.415 4.765 4.350 0.001 0.000 0.261 271 E C 0.753 177.425 176.600 0.119 0.000 0.987 271 E CA -0.014 56.298 56.400 -0.145 0.000 0.926 271 E CB -0.055 29.421 29.700 -0.374 0.000 0.934 271 E HN 0.479 nan 8.360 nan 0.000 0.452 272 Y N 1.275 121.603 120.300 0.047 0.000 4.538 272 Y HA -0.305 4.246 4.550 0.001 0.000 0.225 272 Y C 1.400 177.307 175.900 0.012 0.000 1.074 272 Y CA 1.201 59.342 58.100 0.069 0.000 1.942 272 Y CB -1.797 36.773 38.460 0.183 0.000 1.618 272 Y HN 0.886 nan 8.280 nan 0.000 0.642 273 G N -1.311 107.533 108.800 0.073 0.000 2.179 273 G HA2 -0.333 3.627 3.960 0.001 0.000 0.260 273 G HA3 -0.333 3.627 3.960 0.001 0.000 0.260 273 G C 0.063 174.968 174.900 0.008 0.000 0.977 273 G CA -0.086 45.029 45.100 0.026 0.000 0.641 273 G HN 0.347 nan 8.290 nan 0.000 0.533 274 I N 2.614 123.199 120.570 0.025 0.000 2.618 274 I HA 0.302 4.472 4.170 0.001 0.000 0.284 274 I C -1.488 174.616 176.117 -0.021 0.000 1.146 274 I CA -2.248 58.999 61.300 -0.088 0.000 1.425 274 I CB 0.383 38.231 38.000 -0.254 0.000 1.383 274 I HN -0.102 nan 8.210 nan 0.000 0.562 275 P HA -0.018 nan 4.420 nan 0.000 0.263 275 P C -0.566 176.762 177.300 0.046 0.000 1.175 275 P CA 0.073 63.178 63.100 0.009 0.000 0.761 275 P CB 0.299 32.005 31.700 0.010 0.000 0.794 276 E N 1.407 121.638 120.200 0.050 0.000 2.398 276 E HA 0.257 4.607 4.350 0.001 0.000 0.263 276 E C 1.323 177.983 176.600 0.101 0.000 1.046 276 E CA 0.656 57.098 56.400 0.071 0.000 0.908 276 E CB 0.115 29.845 29.700 0.050 0.000 0.963 276 E HN 0.726 nan 8.360 nan 0.000 0.431 277 G N 2.512 111.395 108.800 0.139 0.000 2.527 277 G HA2 -0.303 3.658 3.960 0.001 0.000 0.218 277 G HA3 -0.303 3.658 3.960 0.001 0.000 0.218 277 G C 0.513 175.570 174.900 0.261 0.000 1.177 277 G CA 0.111 45.339 45.100 0.213 0.000 0.695 277 G HN 0.669 nan 8.290 nan 0.000 0.517 278 I N 0.661 121.348 120.570 0.194 0.000 2.754 278 I HA 0.572 4.742 4.170 0.001 0.000 0.285 278 I C 0.618 176.885 176.117 0.249 0.000 1.166 278 I CA -0.931 60.491 61.300 0.203 0.000 1.417 278 I CB 1.051 39.152 38.000 0.167 0.000 1.382 278 I HN -0.006 nan 8.210 nan 0.000 0.588 279 V N 6.652 126.707 119.914 0.235 0.000 2.405 279 V HA 0.156 4.276 4.120 0.001 0.000 0.264 279 V C -0.426 175.785 176.094 0.196 0.000 1.048 279 V CA 0.045 62.473 62.300 0.213 0.000 0.966 279 V CB -0.327 31.602 31.823 0.177 0.000 1.015 279 V HN 0.624 nan 8.190 nan 0.000 0.477 280 Y N 3.507 123.819 120.300 0.021 0.000 2.425 280 Y HA 0.486 5.037 4.550 0.001 0.000 0.344 280 Y C 0.423 176.132 175.900 -0.319 0.000 0.969 280 Y CA -0.466 57.533 58.100 -0.169 0.000 1.052 280 Y CB 2.120 40.414 38.460 -0.276 0.000 1.215 280 Y HN 0.537 nan 8.280 nan 0.000 0.451 281 S N 5.304 120.727 115.700 -0.461 0.000 2.510 281 S HA 0.492 4.962 4.470 0.001 0.000 0.279 281 S C -1.146 173.224 174.600 -0.383 0.000 1.284 281 S CA 0.083 58.092 58.200 -0.318 0.000 1.059 281 S CB -0.428 62.617 63.200 -0.258 0.000 0.901 281 S HN 0.469 nan 8.310 nan 0.000 0.491 282 F N 4.708 124.592 119.950 -0.109 0.000 2.620 282 F HA 0.563 5.091 4.527 0.001 0.000 0.320 282 F C -2.146 173.361 175.800 -0.489 0.000 1.069 282 F CA -2.118 55.718 58.000 -0.273 0.000 0.953 282 F CB 1.858 40.826 39.000 -0.055 0.000 1.322 282 F HN 0.354 nan 8.300 nan 0.000 0.479 283 P HA 0.349 nan 4.420 nan 0.000 0.286 283 P C -1.312 175.745 177.300 -0.405 0.000 1.269 283 P CA -0.185 62.545 63.100 -0.617 0.000 0.787 283 P CB 1.512 32.496 31.700 -1.193 0.000 0.920 284 V N 0.200 119.977 119.914 -0.229 0.000 3.049 284 V HA 0.820 4.941 4.120 0.001 0.000 0.309 284 V C -0.260 175.841 176.094 0.012 0.000 1.148 284 V CA -0.859 61.369 62.300 -0.121 0.000 0.990 284 V CB 1.725 33.450 31.823 -0.163 0.000 1.039 284 V HN 0.656 nan 8.190 nan 0.000 0.430 285 T N 0.248 114.833 114.554 0.050 0.000 2.918 285 T HA 0.950 5.301 4.350 0.001 0.000 0.286 285 T C -0.189 174.568 174.700 0.095 0.000 1.026 285 T CA -0.166 61.994 62.100 0.100 0.000 1.031 285 T CB 1.717 70.653 68.868 0.113 0.000 1.046 285 T HN 2.131 nan 8.240 nan 0.000 0.479 286 A N 1.372 124.254 122.820 0.104 0.000 2.475 286 A HA 0.858 5.179 4.320 0.001 0.000 0.301 286 A C -0.885 176.773 177.584 0.124 0.000 1.059 286 A CA -1.017 51.107 52.037 0.145 0.000 0.710 286 A CB 1.907 21.021 19.000 0.190 0.000 1.288 286 A HN 0.909 nan 8.150 nan 0.000 0.408 287 K N 1.762 122.237 120.400 0.126 0.000 2.619 287 K HA 0.453 4.773 4.320 0.001 0.000 0.251 287 K C -1.266 175.388 176.600 0.089 0.000 0.987 287 K CA -0.102 56.239 56.287 0.091 0.000 0.844 287 K CB 0.684 33.221 32.500 0.062 0.000 1.237 287 K HN 0.626 nan 8.250 nan 0.000 0.447 288 D N 4.129 124.577 120.400 0.081 0.000 2.737 288 D HA -0.190 4.450 4.640 0.001 0.000 0.238 288 D C 0.628 176.968 176.300 0.067 0.000 1.157 288 D CA 2.034 56.070 54.000 0.060 0.000 0.694 288 D CB -1.019 39.802 40.800 0.036 0.000 1.021 288 D HN 1.126 nan 8.370 nan 0.000 0.420 289 G N -1.324 107.540 108.800 0.108 0.000 2.179 289 G HA2 -0.099 3.862 3.960 0.001 0.000 0.260 289 G HA3 -0.099 3.862 3.960 0.001 0.000 0.260 289 G C 0.327 175.381 174.900 0.256 0.000 0.977 289 G CA 0.629 45.781 45.100 0.087 0.000 0.641 289 G HN 1.318 nan 8.290 nan 0.000 0.533 290 A N -0.427 122.534 122.820 0.235 0.000 2.365 290 A HA 0.888 5.209 4.320 0.001 0.000 0.318 290 A C -0.511 177.151 177.584 0.131 0.000 1.091 290 A CA -0.285 51.837 52.037 0.141 0.000 0.763 290 A CB 1.131 20.134 19.000 0.005 0.000 1.248 290 A HN 1.621 nan 8.150 nan 0.000 0.442 291 Y N -0.067 120.266 120.300 0.054 0.000 2.587 291 Y HA 0.889 5.440 4.550 0.001 0.000 0.337 291 Y C -0.235 175.620 175.900 -0.076 0.000 1.065 291 Y CA -1.499 56.563 58.100 -0.063 0.000 1.126 291 Y CB 1.354 39.665 38.460 -0.249 0.000 1.279 291 Y HN 0.733 nan 8.280 nan 0.000 0.489 292 R N 1.536 122.132 120.500 0.161 0.000 2.564 292 R HA 0.607 4.948 4.340 0.001 0.000 0.284 292 R C -1.929 174.392 176.300 0.034 0.000 1.031 292 R CA -0.901 55.230 56.100 0.052 0.000 0.904 292 R CB 2.316 32.610 30.300 -0.010 0.000 1.199 292 R HN 0.782 nan 8.270 nan 0.000 0.443 293 V N 4.068 123.963 119.914 -0.032 0.000 2.655 293 V HA 0.051 4.172 4.120 0.001 0.000 0.300 293 V C 0.288 176.312 176.094 -0.117 0.000 1.044 293 V CA -0.198 62.029 62.300 -0.122 0.000 1.095 293 V CB 1.394 33.040 31.823 -0.295 0.000 0.952 293 V HN 0.450 nan 8.190 nan 0.000 0.485 294 V N 6.149 125.964 119.914 -0.163 0.000 2.415 294 V HA 0.178 4.299 4.120 0.001 0.000 0.267 294 V C 0.472 176.533 176.094 -0.055 0.000 1.042 294 V CA -0.054 62.133 62.300 -0.188 0.000 1.000 294 V CB 0.019 31.542 31.823 -0.500 0.000 1.015 294 V HN 0.925 nan 8.190 nan 0.000 0.478 295 E N 2.875 123.036 120.200 -0.065 0.000 2.243 295 E HA 0.670 5.020 4.350 0.001 0.000 0.260 295 E C 1.036 177.609 176.600 -0.044 0.000 0.985 295 E CA -0.167 56.167 56.400 -0.110 0.000 0.858 295 E CB 1.652 31.199 29.700 -0.254 0.000 1.210 295 E HN 0.771 nan 8.360 nan 0.000 0.411 296 G N 0.414 109.173 108.800 -0.069 0.000 2.176 296 G HA2 -0.243 3.717 3.960 0.001 0.000 0.232 296 G HA3 -0.243 3.717 3.960 0.001 0.000 0.232 296 G C 0.117 175.084 174.900 0.111 0.000 0.986 296 G CA -0.269 44.837 45.100 0.011 0.000 0.643 296 G HN 0.300 nan 8.290 nan 0.000 0.522 297 L N 1.159 122.518 121.223 0.226 0.000 2.416 297 L HA 0.341 4.681 4.340 0.001 0.000 0.272 297 L C 0.977 178.012 176.870 0.274 0.000 1.161 297 L CA -0.209 54.712 54.840 0.134 0.000 0.845 297 L CB 0.872 42.902 42.059 -0.048 0.000 1.119 297 L HN 0.321 nan 8.230 nan 0.000 0.464 298 E N 3.733 124.107 120.200 0.291 0.000 2.290 298 E HA 0.163 4.513 4.350 0.001 0.000 0.277 298 E C -0.883 175.893 176.600 0.294 0.000 1.035 298 E CA -0.595 55.970 56.400 0.275 0.000 0.873 298 E CB 0.678 30.523 29.700 0.241 0.000 1.029 298 E HN 0.293 nan 8.360 nan 0.000 0.419 299 I N 5.545 126.213 120.570 0.164 0.000 2.359 299 I HA 0.116 4.287 4.170 0.001 0.000 0.284 299 I C 0.102 176.194 176.117 -0.042 0.000 1.018 299 I CA -0.931 60.403 61.300 0.057 0.000 1.173 299 I CB 0.002 38.011 38.000 0.015 0.000 1.326 299 I HN 0.537 nan 8.210 nan 0.000 0.462 300 N N 6.149 124.757 118.700 -0.152 0.000 2.322 300 N HA 0.038 4.778 4.740 0.001 0.000 0.270 300 N C 1.067 176.506 175.510 -0.119 0.000 1.286 300 N CA -0.346 52.607 53.050 -0.162 0.000 0.948 300 N CB 0.536 38.852 38.487 -0.284 0.000 1.164 300 N HN 0.482 nan 8.380 nan 0.000 0.551 301 E N -0.209 119.949 120.200 -0.070 0.000 2.110 301 E HA -0.229 4.121 4.350 0.001 0.000 0.193 301 E C 1.587 178.156 176.600 -0.052 0.000 0.988 301 E CA 1.063 57.431 56.400 -0.053 0.000 0.804 301 E CB -0.829 28.858 29.700 -0.021 0.000 0.745 301 E HN 0.646 nan 8.360 nan 0.000 0.458 302 F N 2.158 122.025 119.950 -0.139 0.000 2.102 302 F HA -0.058 4.469 4.527 0.001 0.000 0.298 302 F C 2.503 178.178 175.800 -0.208 0.000 1.105 302 F CA 2.052 59.997 58.000 -0.091 0.000 1.239 302 F CB -0.471 38.582 39.000 0.089 0.000 0.991 302 F HN 0.123 nan 8.300 nan 0.000 0.474 303 A N 1.504 124.335 122.820 0.018 0.000 1.855 303 A HA -0.193 4.128 4.320 0.001 0.000 0.215 303 A C 2.299 179.600 177.584 -0.472 0.000 1.191 303 A CA 1.878 53.764 52.037 -0.252 0.000 0.613 303 A CB -0.954 18.081 19.000 0.059 0.000 0.829 303 A HN 0.564 nan 8.150 nan 0.000 0.442 304 R N -0.263 120.061 120.500 -0.294 0.000 2.103 304 R HA -0.221 4.120 4.340 0.001 0.000 0.242 304 R C 2.002 178.133 176.300 -0.283 0.000 1.142 304 R CA 1.906 57.849 56.100 -0.262 0.000 0.960 304 R CB -0.519 29.684 30.300 -0.160 0.000 0.858 304 R HN 0.349 nan 8.270 nan 0.000 0.439 305 K N 1.024 121.240 120.400 -0.306 0.000 2.009 305 K HA -0.125 4.195 4.320 0.001 0.000 0.210 305 K C 2.238 178.626 176.600 -0.354 0.000 1.049 305 K CA 1.929 58.035 56.287 -0.301 0.000 0.929 305 K CB -0.075 32.226 32.500 -0.333 0.000 0.714 305 K HN 0.245 nan 8.250 nan 0.000 0.440 306 R N -0.546 119.626 120.500 -0.548 0.000 2.092 306 R HA 0.006 4.346 4.340 0.001 0.000 0.231 306 R C 2.449 178.540 176.300 -0.348 0.000 1.119 306 R CA 1.760 57.538 56.100 -0.537 0.000 0.970 306 R CB -0.238 29.505 30.300 -0.929 0.000 0.864 306 R HN 0.262 nan 8.270 nan 0.000 0.440 307 M N 0.226 119.598 119.600 -0.380 0.000 2.175 307 M HA -0.143 4.337 4.480 0.001 0.000 0.264 307 M C 1.876 178.162 176.300 -0.023 0.000 1.063 307 M CA 1.381 56.600 55.300 -0.136 0.000 1.119 307 M CB -0.003 32.435 32.600 -0.270 0.000 1.377 307 M HN 0.014 nan 8.290 nan 0.000 0.415 308 E N 0.597 120.732 120.200 -0.108 0.000 2.072 308 E HA -0.116 4.234 4.350 0.001 0.000 0.191 308 E C 1.995 178.572 176.600 -0.037 0.000 0.985 308 E CA 1.238 57.598 56.400 -0.067 0.000 0.801 308 E CB -0.306 29.337 29.700 -0.096 0.000 0.750 308 E HN 0.560 nan 8.360 nan 0.000 0.452 309 I N 0.621 121.148 120.570 -0.072 0.000 2.127 309 I HA -0.283 3.887 4.170 0.001 0.000 0.241 309 I C 2.690 178.802 176.117 -0.010 0.000 1.075 309 I CA 1.580 62.847 61.300 -0.056 0.000 1.334 309 I CB -0.421 37.522 38.000 -0.094 0.000 1.040 309 I HN 0.128 nan 8.210 nan 0.000 0.405 310 T N 0.055 114.618 114.554 0.015 0.000 2.867 310 T HA -0.079 4.271 4.350 0.001 0.000 0.268 310 T C 1.843 176.619 174.700 0.127 0.000 1.057 310 T CA 1.347 63.473 62.100 0.043 0.000 1.136 310 T CB -0.077 68.801 68.868 0.016 0.000 0.874 310 T HN 0.435 nan 8.240 nan 0.000 0.466 311 A N 0.568 123.525 122.820 0.227 0.000 1.930 311 A HA -0.050 4.271 4.320 0.001 0.000 0.217 311 A C 2.231 179.879 177.584 0.108 0.000 1.175 311 A CA 1.902 54.093 52.037 0.256 0.000 0.627 311 A CB -0.758 18.317 19.000 0.125 0.000 0.815 311 A HN 0.533 nan 8.150 nan 0.000 0.443 312 Q N 0.190 120.022 119.800 0.055 0.000 2.119 312 Q HA -0.157 4.183 4.340 0.001 0.000 0.201 312 Q C 1.883 177.897 176.000 0.024 0.000 0.972 312 Q CA 2.099 57.916 55.803 0.024 0.000 0.847 312 Q CB -0.357 28.381 28.738 -0.001 0.000 0.903 312 Q HN 0.769 nan 8.270 nan 0.000 0.433 313 E N -0.667 119.548 120.200 0.025 0.000 2.110 313 E HA -0.162 4.189 4.350 0.001 0.000 0.193 313 E C 1.781 178.396 176.600 0.025 0.000 0.988 313 E CA 0.915 57.323 56.400 0.014 0.000 0.804 313 E CB -0.085 29.616 29.700 0.003 0.000 0.745 313 E HN 0.448 nan 8.360 nan 0.000 0.458 314 L N 0.429 121.683 121.223 0.052 0.000 2.109 314 L HA -0.138 4.202 4.340 0.001 0.000 0.207 314 L C 2.502 179.404 176.870 0.053 0.000 1.086 314 L CA 0.591 55.469 54.840 0.063 0.000 0.760 314 L CB -0.191 41.939 42.059 0.119 0.000 0.910 314 L HN 0.238 nan 8.230 nan 0.000 0.437 315 L N -0.512 120.741 121.223 0.051 0.000 2.083 315 L HA -0.235 4.105 4.340 0.001 0.000 0.209 315 L C 2.064 178.946 176.870 0.020 0.000 1.083 315 L CA 1.124 55.986 54.840 0.035 0.000 0.752 315 L CB -0.519 41.556 42.059 0.028 0.000 0.899 315 L HN 0.252 nan 8.230 nan 0.000 0.433 316 D N -0.100 120.310 120.400 0.016 0.000 2.117 316 D HA -0.181 4.460 4.640 0.001 0.000 0.197 316 D C 2.144 178.448 176.300 0.006 0.000 0.987 316 D CA 1.059 55.063 54.000 0.007 0.000 0.829 316 D CB 0.001 40.802 40.800 0.003 0.000 0.961 316 D HN 0.306 nan 8.370 nan 0.000 0.460 317 E N -0.221 119.984 120.200 0.008 0.000 2.110 317 E HA -0.159 4.192 4.350 0.001 0.000 0.193 317 E C 2.004 178.605 176.600 0.001 0.000 0.988 317 E CA 0.514 56.916 56.400 0.004 0.000 0.804 317 E CB -0.109 29.594 29.700 0.005 0.000 0.745 317 E HN 0.299 nan 8.360 nan 0.000 0.458 318 M N 0.819 120.423 119.600 0.006 0.000 2.175 318 M HA -0.195 4.286 4.480 0.001 0.000 0.264 318 M C 1.697 177.994 176.300 -0.004 0.000 1.063 318 M CA 1.604 56.904 55.300 -0.000 0.000 1.119 318 M CB 0.086 32.692 32.600 0.011 0.000 1.377 318 M HN -0.007 nan 8.290 nan 0.000 0.415 319 E N 0.108 120.308 120.200 0.000 0.000 2.058 319 E HA -0.262 4.088 4.350 0.001 0.000 0.194 319 E C 2.039 178.637 176.600 -0.004 0.000 0.997 319 E CA 1.822 58.221 56.400 -0.002 0.000 0.801 319 E CB -0.189 29.511 29.700 0.000 0.000 0.746 319 E HN 0.680 nan 8.360 nan 0.000 0.450 320 Q N 0.237 120.036 119.800 -0.003 0.000 2.061 320 Q HA -0.158 4.182 4.340 0.001 0.000 0.204 320 Q C 2.394 178.392 176.000 -0.004 0.000 0.984 320 Q CA 1.504 57.306 55.803 -0.002 0.000 0.846 320 Q CB -0.107 28.630 28.738 -0.001 0.000 0.902 320 Q HN 0.144 nan 8.270 nan 0.000 0.421 321 V N 1.362 121.272 119.914 -0.007 0.000 2.332 321 V HA -0.288 3.833 4.120 0.001 0.000 0.248 321 V C 2.089 178.174 176.094 -0.014 0.000 1.055 321 V CA 1.852 64.146 62.300 -0.011 0.000 1.038 321 V CB -0.473 31.337 31.823 -0.022 0.000 0.651 321 V HN 0.308 nan 8.190 nan 0.000 0.450 322 K N 0.091 120.482 120.400 -0.016 0.000 2.057 322 K HA -0.133 4.187 4.320 0.001 0.000 0.207 322 K C 2.346 178.940 176.600 -0.010 0.000 1.049 322 K CA 1.429 57.706 56.287 -0.016 0.000 0.931 322 K CB -0.446 32.046 32.500 -0.014 0.000 0.714 322 K HN 0.474 nan 8.250 nan 0.000 0.440 323 A N 1.505 124.321 122.820 -0.007 0.000 1.908 323 A HA -0.152 4.169 4.320 0.001 0.000 0.218 323 A C 1.978 179.561 177.584 -0.002 0.000 1.181 323 A CA 1.367 53.402 52.037 -0.004 0.000 0.627 323 A CB -0.653 18.346 19.000 -0.002 0.000 0.818 323 A HN 0.207 nan 8.150 nan 0.000 0.445 324 L N -0.820 120.402 121.223 -0.002 0.000 2.610 324 L HA 0.113 4.454 4.340 0.001 0.000 0.232 324 L C 1.563 178.433 176.870 0.000 0.000 1.149 324 L CA 0.412 55.253 54.840 0.002 0.000 0.872 324 L CB -0.617 41.445 42.059 0.005 0.000 0.992 324 L HN 0.607 nan 8.230 nan 0.000 0.447 325 G N 0.422 109.219 108.800 -0.004 0.000 2.246 325 G HA2 -0.284 3.676 3.960 0.001 0.000 0.273 325 G HA3 -0.284 3.676 3.960 0.001 0.000 0.273 325 G C 0.644 175.539 174.900 -0.008 0.000 1.055 325 G CA 0.291 45.387 45.100 -0.006 0.000 0.851 325 G HN 0.386 nan 8.290 nan 0.000 0.500 326 L N -0.872 120.344 121.223 -0.011 0.000 2.416 326 L HA 0.421 4.762 4.340 0.001 0.000 0.216 326 L C 1.704 178.554 176.870 -0.034 0.000 1.098 326 L CA 0.935 55.768 54.840 -0.012 0.000 0.840 326 L CB -0.167 41.890 42.059 -0.003 0.000 0.981 326 L HN 0.662 nan 8.230 nan 0.000 0.462 327 I N 0.000 120.543 120.570 -0.045 0.000 2.984 327 I HA 0.000 4.171 4.170 0.001 0.000 0.288 327 I CA 0.000 61.258 61.300 -0.071 0.000 1.566 327 I CB 0.000 37.934 38.000 -0.110 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494