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 1le5_1_A DATA FIRST_RESID 18 DATA SEQUENCE MAYVEIIEQP KQRGMRFRYK CEGRSAGSIP GERSTDTTKT HPTIKINGYT DATA SEQUENCE GPGTVRISLV TKDPPHRPHP HELVGKDCRD GYYEADLCPD RSIHSFQNLG DATA SEQUENCE IQCVKKRDLE QAISQRIQTN NNPFHVPIEE QRGDYDLNAV RLCFQVTVRD DATA SEQUENCE PAGRPLLLTP VLSHPIFDNR APNTAELKIC RVNRNSGSCL GGDEIFLLCD DATA SEQUENCE KVQKEDIEVY FTGPGWEARG SFSQADVHRQ VAIVFRTPPY ADPSLQAPVR DATA SEQUENCE VSMQLRRPSD RELSEPMEFQ YLPD 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.303 176.300 0.005 0.000 1.140 18 M CA 0.000 55.310 55.300 0.018 0.000 0.988 18 M CB 0.000 32.609 32.600 0.015 0.000 1.302 19 A N -0.260 122.563 122.820 0.005 0.000 2.587 19 A HA 0.756 5.076 4.320 -0.000 0.000 0.293 19 A C -2.029 175.575 177.584 0.033 0.000 1.087 19 A CA -0.293 51.722 52.037 -0.036 0.000 0.692 19 A CB 0.997 19.997 19.000 -0.000 0.000 1.291 19 A HN 1.110 nan 8.150 nan 0.000 0.407 20 Y N -0.911 119.400 120.300 0.019 0.000 2.562 20 Y HA 0.793 5.343 4.550 -0.000 0.000 0.343 20 Y C -0.873 175.025 175.900 -0.004 0.000 1.025 20 Y CA -2.271 55.831 58.100 0.005 0.000 1.082 20 Y CB 0.703 39.166 38.460 0.004 0.000 1.264 20 Y HN 0.401 nan 8.280 nan 0.000 0.478 21 V N 2.574 122.655 119.914 0.278 0.000 2.435 21 V HA 0.403 4.522 4.120 -0.000 0.000 0.290 21 V C -0.602 175.530 176.094 0.064 0.000 1.030 21 V CA -0.740 61.641 62.300 0.136 0.000 0.881 21 V CB 1.216 33.059 31.823 0.033 0.000 0.983 21 V HN 0.879 nan 8.190 nan 0.000 0.445 22 E N 4.518 124.739 120.200 0.037 0.000 2.373 22 E HA 0.351 4.701 4.350 -0.000 0.000 0.251 22 E C -0.854 175.696 176.600 -0.084 0.000 0.923 22 E CA -0.592 55.782 56.400 -0.043 0.000 0.798 22 E CB 1.595 31.288 29.700 -0.011 0.000 1.303 22 E HN 0.770 nan 8.360 nan 0.000 0.412 23 I N 6.213 126.699 120.570 -0.141 0.000 2.662 23 I HA -0.077 4.093 4.170 -0.000 0.000 0.285 23 I C 0.699 176.769 176.117 -0.079 0.000 1.161 23 I CA -0.236 60.968 61.300 -0.159 0.000 1.415 23 I CB 0.431 38.334 38.000 -0.161 0.000 1.385 23 I HN 0.706 nan 8.210 nan 0.000 0.552 24 I N 6.208 126.749 120.570 -0.048 0.000 2.277 24 I HA -0.034 4.136 4.170 -0.000 0.000 0.243 24 I C 0.799 176.921 176.117 0.007 0.000 1.094 24 I CA 1.099 62.390 61.300 -0.015 0.000 1.393 24 I CB -1.112 36.885 38.000 -0.005 0.000 1.078 24 I HN 0.577 nan 8.210 nan 0.000 0.417 25 E N 2.076 122.292 120.200 0.026 0.000 2.261 25 E HA 0.210 4.560 4.350 -0.000 0.000 0.239 25 E C -0.166 176.476 176.600 0.070 0.000 0.991 25 E CA -0.284 56.144 56.400 0.047 0.000 0.847 25 E CB 0.246 29.976 29.700 0.051 0.000 1.223 25 E HN 0.120 nan 8.360 nan 0.000 0.446 26 Q N 2.746 122.590 119.800 0.074 0.000 2.450 26 Q HA 0.014 4.354 4.340 -0.000 0.000 0.294 26 Q C -1.925 174.148 176.000 0.121 0.000 1.129 26 Q CA -0.778 55.089 55.803 0.105 0.000 0.970 26 Q CB -0.037 28.813 28.738 0.187 0.000 1.294 26 Q HN 0.326 nan 8.270 nan 0.000 0.453 27 P HA 0.041 nan 4.420 nan 0.000 0.276 27 P C -0.547 176.821 177.300 0.114 0.000 1.235 27 P CA -0.388 62.777 63.100 0.108 0.000 0.772 27 P CB 0.551 32.303 31.700 0.085 0.000 0.871 28 K N 4.265 124.727 120.400 0.103 0.000 2.366 28 K HA -0.119 4.201 4.320 -0.000 0.000 0.272 28 K C 1.664 178.345 176.600 0.134 0.000 1.151 28 K CA 0.675 57.023 56.287 0.103 0.000 1.173 28 K CB -0.233 32.318 32.500 0.086 0.000 0.853 28 K HN 0.311 nan 8.250 nan 0.000 0.473 29 Q N 2.871 122.763 119.800 0.153 0.000 2.028 29 Q HA -0.262 4.078 4.340 -0.000 0.000 0.215 29 Q C -0.025 176.192 176.000 0.362 0.000 1.041 29 Q CA 1.942 57.904 55.803 0.266 0.000 0.897 29 Q CB -0.283 28.588 28.738 0.223 0.000 1.017 29 Q HN 0.519 nan 8.270 nan 0.000 0.418 30 R N -1.278 119.343 120.500 0.201 0.000 2.476 30 R HA 0.456 4.796 4.340 -0.000 0.000 0.305 30 R C 0.237 176.585 176.300 0.079 0.000 0.965 30 R CA 0.352 56.534 56.100 0.137 0.000 0.867 30 R CB 1.818 32.128 30.300 0.017 0.000 1.176 30 R HN 0.378 nan 8.270 nan 0.000 0.447 31 G N 2.480 111.327 108.800 0.078 0.000 4.315 31 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.190 31 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.190 31 G C -0.364 174.572 174.900 0.060 0.000 1.222 31 G CA -0.376 44.760 45.100 0.059 0.000 1.019 31 G HN 0.440 nan 8.290 nan 0.000 0.362 32 M N 2.650 122.304 119.600 0.090 0.000 2.240 32 M HA 0.530 5.009 4.480 -0.000 0.000 0.333 32 M C 0.071 176.427 176.300 0.093 0.000 1.110 32 M CA -0.361 55.004 55.300 0.108 0.000 1.173 32 M CB 0.718 33.408 32.600 0.152 0.000 1.458 32 M HN 0.323 nan 8.290 nan 0.000 0.458 33 R N 4.568 125.130 120.500 0.103 0.000 2.288 33 R HA 0.406 4.746 4.340 -0.000 0.000 0.326 33 R C -1.345 175.076 176.300 0.203 0.000 0.959 33 R CA -0.602 55.541 56.100 0.071 0.000 0.834 33 R CB 0.142 30.472 30.300 0.049 0.000 1.157 33 R HN 0.614 nan 8.270 nan 0.000 0.470 34 F N 2.467 122.386 119.950 -0.052 0.000 2.642 34 F HA -0.027 4.500 4.527 -0.000 0.000 0.371 34 F C 1.078 176.814 175.800 -0.105 0.000 1.120 34 F CA -0.088 57.828 58.000 -0.139 0.000 1.331 34 F CB 0.465 39.319 39.000 -0.244 0.000 1.044 34 F HN 0.308 nan 8.300 nan 0.000 0.594 35 R N 2.967 123.488 120.500 0.035 0.000 2.589 35 R HA 0.340 4.680 4.340 -0.000 0.000 0.293 35 R C -1.105 175.172 176.300 -0.039 0.000 0.963 35 R CA -1.053 55.076 56.100 0.048 0.000 0.905 35 R CB 1.575 31.900 30.300 0.041 0.000 1.144 35 R HN 0.460 nan 8.270 nan 0.000 0.459 36 Y N 1.679 121.986 120.300 0.011 0.000 2.307 36 Y HA 0.081 4.631 4.550 -0.000 0.000 0.324 36 Y C 1.866 177.765 175.900 -0.003 0.000 1.238 36 Y CA -0.140 57.965 58.100 0.008 0.000 1.280 36 Y CB 0.665 39.139 38.460 0.024 0.000 1.248 36 Y HN 0.327 nan 8.280 nan 0.000 0.508 37 K N 1.229 121.708 120.400 0.132 0.000 2.013 37 K HA -0.292 4.028 4.320 -0.000 0.000 0.225 37 K C 2.140 178.786 176.600 0.075 0.000 1.056 37 K CA 2.453 58.782 56.287 0.071 0.000 0.971 37 K CB -1.023 31.513 32.500 0.060 0.000 0.731 37 K HN 1.029 nan 8.250 nan 0.000 0.450 38 C N 1.652 121.006 119.300 0.089 0.000 2.395 38 C HA -0.079 4.381 4.460 -0.000 0.000 0.287 38 C C 0.876 175.900 174.990 0.057 0.000 1.281 38 C CA 0.218 59.271 59.018 0.058 0.000 1.818 38 C CB -1.172 26.594 27.740 0.042 0.000 1.990 38 C HN 0.254 nan 8.230 nan 0.000 0.516 39 E N 1.761 122.014 120.200 0.088 0.000 2.614 39 E HA 0.274 4.624 4.350 -0.000 0.000 0.321 39 E C 1.520 178.151 176.600 0.051 0.000 1.354 39 E CA 0.695 57.142 56.400 0.078 0.000 1.469 39 E CB -0.892 28.881 29.700 0.123 0.000 1.197 39 E HN 0.826 nan 8.360 nan 0.000 0.497 40 G N 2.853 111.675 108.800 0.036 0.000 2.449 40 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.304 40 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.304 40 G C 0.796 175.709 174.900 0.022 0.000 0.962 40 G CA 1.069 46.184 45.100 0.025 0.000 0.943 40 G HN 0.465 nan 8.290 nan 0.000 0.514 41 R N -0.471 120.042 120.500 0.022 0.000 3.354 41 R HA -0.259 4.081 4.340 -0.000 0.000 0.627 41 R C 1.563 177.867 176.300 0.007 0.000 0.241 41 R CA 1.791 57.896 56.100 0.009 0.000 1.893 41 R CB -1.833 28.467 30.300 0.000 0.000 0.771 41 R HN 0.651 nan 8.270 nan 0.000 0.639 42 S N 0.587 116.289 115.700 0.002 0.000 2.571 42 S HA 0.355 4.824 4.470 -0.000 0.000 0.297 42 S C 0.310 174.919 174.600 0.015 0.000 1.234 42 S CA 0.447 58.651 58.200 0.007 0.000 1.120 42 S CB 0.715 63.919 63.200 0.006 0.000 0.923 42 S HN 0.632 nan 8.310 nan 0.000 0.504 43 A N 2.791 125.623 122.820 0.020 0.000 2.515 43 A HA 0.657 4.977 4.320 -0.000 0.000 0.253 43 A C 0.438 178.041 177.584 0.032 0.000 0.863 43 A CA 0.044 52.097 52.037 0.026 0.000 1.124 43 A CB -0.076 18.942 19.000 0.029 0.000 1.214 43 A HN 1.318 nan 8.150 nan 0.000 0.470 44 G N -0.537 108.282 108.800 0.032 0.000 2.333 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.330 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.330 44 G C -0.269 174.656 174.900 0.043 0.000 1.465 44 G CA 0.193 45.317 45.100 0.041 0.000 0.996 44 G HN 1.400 nan 8.290 nan 0.000 0.655 45 S N -0.896 114.837 115.700 0.055 0.000 2.618 45 S HA 0.842 5.311 4.470 -0.000 0.000 0.284 45 S C 0.159 174.799 174.600 0.066 0.000 1.102 45 S CA -0.878 57.360 58.200 0.062 0.000 0.984 45 S CB 1.181 64.431 63.200 0.083 0.000 1.280 45 S HN 0.917 nan 8.310 nan 0.000 0.525 46 I N 2.989 123.605 120.570 0.077 0.000 2.330 46 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 46 I C -2.222 173.956 176.117 0.102 0.000 1.001 46 I CA -2.376 58.972 61.300 0.079 0.000 1.193 46 I CB 1.771 39.808 38.000 0.062 0.000 1.345 46 I HN 0.506 nan 8.210 nan 0.000 0.461 47 P HA 0.103 nan 4.420 nan 0.000 0.271 47 P C 0.096 177.446 177.300 0.085 0.000 1.218 47 P CA -0.133 63.019 63.100 0.087 0.000 0.780 47 P CB 0.833 32.575 31.700 0.069 0.000 0.901 48 G N 1.586 110.425 108.800 0.064 0.000 2.491 48 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.242 48 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.242 48 G C 1.003 175.928 174.900 0.043 0.000 1.266 48 G CA -0.086 45.041 45.100 0.046 0.000 0.844 48 G HN 0.517 nan 8.290 nan 0.000 0.571 49 E N 0.893 121.127 120.200 0.057 0.000 2.108 49 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 49 E C 2.196 178.821 176.600 0.043 0.000 1.022 49 E CA 1.622 58.060 56.400 0.063 0.000 0.823 49 E CB 0.076 29.824 29.700 0.080 0.000 0.744 49 E HN 0.569 nan 8.360 nan 0.000 0.456 50 R N 0.569 121.082 120.500 0.022 0.000 2.721 50 R HA 0.254 4.594 4.340 -0.000 0.000 0.296 50 R C 0.378 176.677 176.300 -0.000 0.000 1.174 50 R CA 0.022 56.129 56.100 0.012 0.000 1.129 50 R CB -0.521 29.783 30.300 0.006 0.000 1.316 50 R HN -0.018 nan 8.270 nan 0.000 0.571 51 S N 0.861 116.563 115.700 0.003 0.000 2.573 51 S HA 0.196 4.666 4.470 -0.000 0.000 0.277 51 S C -0.265 174.339 174.600 0.007 0.000 1.346 51 S CA 0.437 58.636 58.200 -0.002 0.000 1.034 51 S CB 0.675 63.883 63.200 0.012 0.000 0.879 51 S HN 0.448 nan 8.310 nan 0.000 0.528 52 T N 2.303 116.860 114.554 0.005 0.000 2.883 52 T HA 0.260 4.610 4.350 -0.000 0.000 0.301 52 T C 0.516 175.224 174.700 0.013 0.000 1.158 52 T CA -0.201 61.905 62.100 0.009 0.000 1.007 52 T CB 1.501 70.373 68.868 0.006 0.000 1.186 52 T HN 0.718 nan 8.240 nan 0.000 0.499 53 D N 0.673 121.082 120.400 0.015 0.000 2.172 53 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 53 D C 1.746 178.056 176.300 0.016 0.000 0.999 53 D CA 2.530 56.540 54.000 0.017 0.000 0.856 53 D CB -0.285 40.524 40.800 0.015 0.000 0.934 53 D HN 0.627 nan 8.370 nan 0.000 0.453 54 T N -3.873 110.689 114.554 0.013 0.000 2.988 54 T HA 0.057 4.407 4.350 -0.000 0.000 0.240 54 T C 1.230 175.937 174.700 0.012 0.000 1.014 54 T CA 0.383 62.491 62.100 0.013 0.000 1.155 54 T CB -0.739 68.136 68.868 0.011 0.000 0.872 54 T HN -0.017 nan 8.240 nan 0.000 0.440 55 T N 3.517 118.074 114.554 0.006 0.000 3.414 55 T HA 0.314 4.664 4.350 -0.000 0.000 0.304 55 T C -0.270 174.423 174.700 -0.011 0.000 1.241 55 T CA -0.399 61.700 62.100 -0.002 0.000 1.076 55 T CB -0.087 68.776 68.868 -0.009 0.000 1.134 55 T HN 0.354 nan 8.240 nan 0.000 0.759 56 K N 2.501 122.901 120.400 0.000 0.000 2.350 56 K HA 0.352 4.672 4.320 -0.000 0.000 0.279 56 K C 0.495 177.054 176.600 -0.069 0.000 1.027 56 K CA -0.190 56.098 56.287 0.001 0.000 0.969 56 K CB 0.600 33.127 32.500 0.046 0.000 0.954 56 K HN 0.349 nan 8.250 nan 0.000 0.474 57 T N 1.605 116.088 114.554 -0.117 0.000 2.804 57 T HA 0.463 4.813 4.350 -0.000 0.000 0.272 57 T C -0.960 173.562 174.700 -0.296 0.000 0.986 57 T CA -1.007 60.881 62.100 -0.353 0.000 0.999 57 T CB 0.809 69.551 68.868 -0.209 0.000 1.307 57 T HN 0.778 nan 8.240 nan 0.000 0.586 58 H N -2.768 116.337 119.070 0.058 0.000 3.085 58 H HA 0.453 5.009 4.556 -0.000 0.000 0.356 58 H C -3.357 172.029 175.328 0.097 0.000 1.178 58 H CA -2.276 53.820 56.048 0.079 0.000 1.214 58 H CB -0.063 29.745 29.762 0.077 0.000 1.881 58 H HN 0.207 nan 8.280 nan 0.000 0.538 59 P HA 0.065 nan 4.420 nan 0.000 0.259 59 P C -0.571 176.897 177.300 0.280 0.000 1.211 59 P CA 0.366 63.602 63.100 0.227 0.000 0.810 59 P CB 0.255 32.097 31.700 0.237 0.000 0.815 60 T N 5.179 119.841 114.554 0.180 0.000 2.779 60 T HA 0.422 4.771 4.350 -0.000 0.000 0.280 60 T C 0.478 175.203 174.700 0.041 0.000 0.987 60 T CA -0.570 61.616 62.100 0.143 0.000 0.966 60 T CB 0.760 69.692 68.868 0.107 0.000 0.933 60 T HN 0.098 nan 8.240 nan 0.000 0.442 61 I N 2.525 123.109 120.570 0.024 0.000 2.970 61 I HA 0.416 4.585 4.170 -0.000 0.000 0.310 61 I C 0.562 176.644 176.117 -0.059 0.000 1.010 61 I CA -0.665 60.561 61.300 -0.123 0.000 1.228 61 I CB 1.137 38.983 38.000 -0.257 0.000 1.433 61 I HN 0.607 nan 8.210 nan 0.000 0.573 62 K N 3.982 124.348 120.400 -0.057 0.000 2.701 62 K HA 0.390 4.710 4.320 -0.000 0.000 0.212 62 K C -1.459 175.163 176.600 0.037 0.000 1.035 62 K CA -0.527 55.749 56.287 -0.018 0.000 1.048 62 K CB 0.387 32.890 32.500 0.005 0.000 1.234 62 K HN 0.296 nan 8.250 nan 0.000 0.540 63 I N 3.112 123.708 120.570 0.044 0.000 2.311 63 I HA 0.115 4.285 4.170 -0.000 0.000 0.297 63 I C -0.076 176.062 176.117 0.035 0.000 1.131 63 I CA 0.022 61.371 61.300 0.081 0.000 1.289 63 I CB 0.103 38.190 38.000 0.145 0.000 1.446 63 I HN 0.363 nan 8.210 nan 0.000 0.524 64 N N 4.819 123.487 118.700 -0.053 0.000 2.455 64 N HA 0.538 5.278 4.740 -0.000 0.000 0.280 64 N C 0.903 176.246 175.510 -0.279 0.000 1.055 64 N CA -0.016 52.896 53.050 -0.231 0.000 0.961 64 N CB 1.165 39.370 38.487 -0.471 0.000 1.121 64 N HN 0.866 nan 8.380 nan 0.000 0.476 65 G N 1.199 109.907 108.800 -0.152 0.000 2.154 65 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.186 65 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.186 65 G C -0.845 174.097 174.900 0.070 0.000 1.000 65 G CA -0.354 44.694 45.100 -0.086 0.000 0.664 65 G HN 0.639 nan 8.290 nan 0.000 0.513 66 Y N 0.133 120.393 120.300 -0.067 0.000 2.521 66 Y HA 0.511 5.061 4.550 -0.000 0.000 0.332 66 Y C -0.342 175.553 175.900 -0.008 0.000 1.121 66 Y CA 0.026 58.111 58.100 -0.026 0.000 1.037 66 Y CB 1.904 40.360 38.460 -0.007 0.000 1.330 66 Y HN 0.611 nan 8.280 nan 0.000 0.452 67 T N 1.856 115.954 114.554 -0.760 0.000 3.583 67 T HA 0.725 5.075 4.350 -0.000 0.000 0.266 67 T C -0.290 174.062 174.700 -0.579 0.000 1.296 67 T CA 0.060 61.876 62.100 -0.473 0.000 1.668 67 T CB 0.079 68.802 68.868 -0.242 0.000 0.832 67 T HN 1.070 nan 8.240 nan 0.000 0.649 68 G N 1.822 110.174 108.800 -0.746 0.000 2.772 68 G HA2 0.830 4.790 3.960 -0.000 0.000 0.284 68 G HA3 0.830 4.790 3.960 -0.000 0.000 0.284 68 G C -3.119 171.868 174.900 0.145 0.000 1.217 68 G CA -1.094 43.836 45.100 -0.285 0.000 0.831 68 G HN 0.337 nan 8.290 nan 0.000 0.523 69 P HA 0.644 nan 4.420 nan 0.000 0.306 69 P C 0.279 177.711 177.300 0.220 0.000 1.309 69 P CA 0.766 63.977 63.100 0.185 0.000 0.759 69 P CB 2.139 33.901 31.700 0.104 0.000 1.314 70 G N -1.826 107.029 108.800 0.093 0.000 2.470 70 G HA2 0.362 4.321 3.960 -0.000 0.000 0.145 70 G HA3 0.362 4.321 3.960 -0.000 0.000 0.145 70 G C -1.158 173.755 174.900 0.022 0.000 1.223 70 G CA 0.370 45.487 45.100 0.028 0.000 1.058 70 G HN 0.812 nan 8.290 nan 0.000 0.469 71 T N -1.725 112.839 114.554 0.016 0.000 2.802 71 T HA 0.736 5.086 4.350 -0.000 0.000 0.311 71 T C -1.692 173.066 174.700 0.096 0.000 1.405 71 T CA 0.525 62.660 62.100 0.058 0.000 1.016 71 T CB 1.298 70.195 68.868 0.049 0.000 1.352 71 T HN 2.183 nan 8.240 nan 0.000 0.498 72 V N 1.034 121.059 119.914 0.184 0.000 2.686 72 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 72 V C -0.634 175.619 176.094 0.264 0.000 1.065 72 V CA -1.026 61.420 62.300 0.243 0.000 0.894 72 V CB 1.806 33.871 31.823 0.403 0.000 1.004 72 V HN 1.041 nan 8.190 nan 0.000 0.424 73 R N 3.950 124.531 120.500 0.134 0.000 2.651 73 R HA 0.541 4.881 4.340 -0.000 0.000 0.282 73 R C -1.118 175.156 176.300 -0.043 0.000 1.565 73 R CA -0.733 55.429 56.100 0.103 0.000 1.661 73 R CB 0.534 30.796 30.300 -0.063 0.000 1.189 73 R HN 0.828 nan 8.270 nan 0.000 0.621 74 I N 1.960 122.449 120.570 -0.134 0.000 2.691 74 I HA -0.026 4.144 4.170 -0.000 0.000 0.288 74 I C 0.342 176.310 176.117 -0.249 0.000 1.143 74 I CA 1.043 62.035 61.300 -0.514 0.000 1.364 74 I CB 0.683 38.142 38.000 -0.902 0.000 1.435 74 I HN 0.314 nan 8.210 nan 0.000 0.551 75 S N 6.434 121.970 115.700 -0.274 0.000 2.747 75 S HA 0.802 5.271 4.470 -0.000 0.000 0.300 75 S C -0.339 174.162 174.600 -0.166 0.000 1.121 75 S CA -0.840 57.282 58.200 -0.130 0.000 0.995 75 S CB 1.643 64.774 63.200 -0.114 0.000 1.113 75 S HN 0.557 nan 8.310 nan 0.000 0.547 76 L N 0.623 121.802 121.223 -0.072 0.000 2.372 76 L HA 0.844 5.184 4.340 -0.000 0.000 0.273 76 L C -0.327 176.568 176.870 0.042 0.000 0.989 76 L CA -0.889 53.917 54.840 -0.057 0.000 0.841 76 L CB 0.819 42.835 42.059 -0.072 0.000 1.225 76 L HN 0.538 nan 8.230 nan 0.000 0.414 77 V N 0.987 120.929 119.914 0.046 0.000 4.251 77 V HA 0.694 4.814 4.120 -0.000 0.000 0.277 77 V C 0.461 176.674 176.094 0.198 0.000 1.292 77 V CA -0.265 62.112 62.300 0.129 0.000 0.841 77 V CB 1.233 33.118 31.823 0.105 0.000 1.273 77 V HN 0.806 nan 8.190 nan 0.000 0.441 78 T N -0.146 114.527 114.554 0.198 0.000 2.952 78 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 78 T C 0.582 175.388 174.700 0.176 0.000 1.024 78 T CA -0.345 61.877 62.100 0.204 0.000 1.029 78 T CB 1.621 70.561 68.868 0.121 0.000 1.094 78 T HN 0.805 nan 8.240 nan 0.000 0.515 79 K N 0.034 120.513 120.400 0.131 0.000 2.486 79 K HA -0.007 4.313 4.320 -0.000 0.000 0.194 79 K C -0.579 176.099 176.600 0.129 0.000 1.033 79 K CA 0.635 56.984 56.287 0.102 0.000 1.004 79 K CB 0.219 32.749 32.500 0.051 0.000 0.798 79 K HN 0.426 nan 8.250 nan 0.000 0.495 80 D N 0.557 121.009 120.400 0.087 0.000 2.308 80 D HA 0.159 4.799 4.640 -0.000 0.000 0.242 80 D C -1.890 174.240 176.300 -0.283 0.000 1.059 80 D CA -2.244 51.734 54.000 -0.038 0.000 0.830 80 D CB 1.772 42.534 40.800 -0.064 0.000 1.161 80 D HN -0.237 nan 8.370 nan 0.000 0.494 81 P HA -0.217 nan 4.420 nan 0.000 0.234 81 P C -1.752 174.987 177.300 -0.935 0.000 1.067 81 P CA 1.843 64.450 63.100 -0.820 0.000 1.034 81 P CB -0.851 30.628 31.700 -0.368 0.000 0.739 82 P HA -0.046 nan 4.420 nan 0.000 0.238 82 P C -0.579 176.565 177.300 -0.259 0.000 1.714 82 P CA 0.249 63.150 63.100 -0.332 0.000 0.908 82 P CB -1.022 30.555 31.700 -0.206 0.000 1.893 83 H N 0.945 119.918 119.070 -0.162 0.000 5.295 83 H HA -0.075 4.481 4.556 -0.000 0.000 0.144 83 H C 0.784 176.115 175.328 0.006 0.000 0.601 83 H CA 0.786 56.781 56.048 -0.088 0.000 1.316 83 H CB -0.933 28.751 29.762 -0.129 0.000 1.482 83 H HN 0.273 nan 8.280 nan 0.000 0.981 84 R N 2.154 122.710 120.500 0.092 0.000 2.707 84 R HA 0.182 4.522 4.340 -0.000 0.000 0.270 84 R C -2.227 174.190 176.300 0.195 0.000 1.083 84 R CA -1.440 54.740 56.100 0.133 0.000 1.182 84 R CB -0.203 30.164 30.300 0.112 0.000 1.084 84 R HN 0.246 nan 8.270 nan 0.000 0.528 85 P HA 0.004 nan 4.420 nan 0.000 0.282 85 P C -1.021 176.349 177.300 0.117 0.000 1.274 85 P CA 0.102 63.277 63.100 0.125 0.000 0.770 85 P CB 0.565 32.306 31.700 0.069 0.000 0.867 86 H N 7.477 126.570 119.070 0.039 0.000 2.955 86 H HA 0.034 4.589 4.556 -0.000 0.000 0.290 86 H C -1.097 174.117 175.328 -0.189 0.000 1.047 86 H CA -1.590 54.425 56.048 -0.055 0.000 1.484 86 H CB 0.619 30.352 29.762 -0.049 0.000 1.501 86 H HN 0.338 nan 8.280 nan 0.000 0.521 87 P HA -0.222 nan 4.420 nan 0.000 0.219 87 P C 0.260 177.541 177.300 -0.032 0.000 1.158 87 P CA 1.540 64.511 63.100 -0.214 0.000 0.895 87 P CB -0.160 31.288 31.700 -0.421 0.000 0.792 88 H N -0.263 118.865 119.070 0.098 0.000 2.562 88 H HA 0.392 4.948 4.556 -0.000 0.000 0.352 88 H C -0.035 175.234 175.328 -0.098 0.000 1.125 88 H CA -0.959 55.063 56.048 -0.043 0.000 1.379 88 H CB 0.746 30.443 29.762 -0.107 0.000 1.464 88 H HN 0.137 nan 8.280 nan 0.000 0.563 89 E N 1.484 121.712 120.200 0.047 0.000 2.373 89 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 89 E C -0.624 175.911 176.600 -0.108 0.000 1.073 89 E CA -0.812 55.568 56.400 -0.033 0.000 0.894 89 E CB 1.382 31.052 29.700 -0.050 0.000 1.008 89 E HN 0.299 nan 8.360 nan 0.000 0.420 90 L N 3.955 125.121 121.223 -0.094 0.000 2.272 90 L HA 0.164 4.504 4.340 -0.000 0.000 0.284 90 L C -0.441 176.380 176.870 -0.081 0.000 1.045 90 L CA -0.432 54.342 54.840 -0.110 0.000 0.842 90 L CB 0.663 42.672 42.059 -0.084 0.000 1.224 90 L HN 0.395 nan 8.230 nan 0.000 0.430 91 V N 3.268 123.131 119.914 -0.085 0.000 3.234 91 V HA 1.093 5.213 4.120 -0.000 0.000 0.317 91 V C 0.560 176.636 176.094 -0.031 0.000 1.081 91 V CA 0.341 62.601 62.300 -0.067 0.000 1.037 91 V CB 0.872 32.655 31.823 -0.067 0.000 1.148 91 V HN 1.159 nan 8.190 nan 0.000 0.453 92 G N 0.537 109.317 108.800 -0.033 0.000 2.378 92 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.198 92 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.198 92 G C -0.257 174.631 174.900 -0.020 0.000 1.223 92 G CA -0.101 44.995 45.100 -0.007 0.000 1.088 92 G HN 1.298 nan 8.290 nan 0.000 0.530 93 K N 1.237 121.647 120.400 0.018 0.000 2.430 93 K HA 0.215 4.534 4.320 -0.000 0.000 0.280 93 K C 0.223 176.743 176.600 -0.134 0.000 1.063 93 K CA 1.151 57.432 56.287 -0.010 0.000 1.071 93 K CB -0.286 32.252 32.500 0.064 0.000 0.899 93 K HN 0.577 nan 8.250 nan 0.000 0.473 94 D N 1.830 122.096 120.400 -0.223 0.000 3.059 94 D HA -0.175 4.465 4.640 -0.000 0.000 0.220 94 D C -0.747 175.248 176.300 -0.510 0.000 1.169 94 D CA 0.878 54.631 54.000 -0.411 0.000 0.902 94 D CB -1.518 38.900 40.800 -0.636 0.000 1.116 94 D HN 0.500 nan 8.370 nan 0.000 0.417 95 C N 1.792 120.903 119.300 -0.314 0.000 2.281 95 C HA 0.421 4.881 4.460 -0.000 0.000 0.336 95 C C 0.986 175.783 174.990 -0.322 0.000 1.217 95 C CA -0.584 58.272 59.018 -0.269 0.000 1.730 95 C CB -0.130 27.540 27.740 -0.116 0.000 2.338 95 C HN 0.047 nan 8.230 nan 0.000 0.521 96 R N 2.238 122.427 120.500 -0.519 0.000 2.711 96 R HA 0.351 4.691 4.340 -0.000 0.000 0.284 96 R C 0.116 175.979 176.300 -0.729 0.000 0.968 96 R CA -0.680 55.115 56.100 -0.508 0.000 0.924 96 R CB 0.797 30.861 30.300 -0.393 0.000 1.162 96 R HN 0.625 nan 8.270 nan 0.000 0.465 97 D N 0.575 120.755 120.400 -0.367 0.000 2.913 97 D HA -0.257 4.383 4.640 -0.000 0.000 0.228 97 D C 0.930 177.114 176.300 -0.193 0.000 1.180 97 D CA 2.116 55.986 54.000 -0.217 0.000 0.761 97 D CB -0.432 40.334 40.800 -0.057 0.000 1.085 97 D HN 1.073 nan 8.370 nan 0.000 0.420 98 G N -1.480 107.158 108.800 -0.270 0.000 2.561 98 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.203 98 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.203 98 G C 0.514 175.351 174.900 -0.105 0.000 1.101 98 G CA 0.506 45.530 45.100 -0.127 0.000 0.711 98 G HN 0.436 nan 8.290 nan 0.000 0.511 99 Y N -0.188 120.097 120.300 -0.025 0.000 3.166 99 Y HA 0.737 5.287 4.550 -0.000 0.000 0.494 99 Y C 0.559 176.489 175.900 0.050 0.000 1.234 99 Y CA -0.431 57.659 58.100 -0.017 0.000 2.022 99 Y CB -0.396 38.048 38.460 -0.025 0.000 1.658 99 Y HN 0.812 nan 8.280 nan 0.000 0.684 100 Y N -0.365 120.058 120.300 0.205 0.000 2.474 100 Y HA 0.434 4.984 4.550 -0.000 0.000 0.326 100 Y C -1.927 174.132 175.900 0.265 0.000 1.160 100 Y CA -1.862 56.285 58.100 0.080 0.000 1.056 100 Y CB 1.824 40.275 38.460 -0.016 0.000 1.330 100 Y HN 0.719 nan 8.280 nan 0.000 0.447 101 E N 4.500 124.735 120.200 0.058 0.000 2.317 101 E HA 0.739 5.089 4.350 -0.000 0.000 0.270 101 E C -1.382 175.215 176.600 -0.006 0.000 0.899 101 E CA -0.049 56.475 56.400 0.206 0.000 0.814 101 E CB 1.145 31.013 29.700 0.280 0.000 1.296 101 E HN 0.870 nan 8.360 nan 0.000 0.404 102 A N 3.882 126.825 122.820 0.205 0.000 2.970 102 A HA 0.640 4.960 4.320 -0.000 0.000 0.197 102 A C -0.315 177.349 177.584 0.134 0.000 1.411 102 A CA -0.061 52.061 52.037 0.142 0.000 1.518 102 A CB 0.624 19.803 19.000 0.298 0.000 1.658 102 A HN 0.594 nan 8.150 nan 0.000 0.539 103 D N -2.079 118.399 120.400 0.130 0.000 3.344 103 D HA 0.578 5.218 4.640 -0.000 0.000 0.308 103 D C -1.648 174.620 176.300 -0.053 0.000 1.356 103 D CA -0.075 53.949 54.000 0.041 0.000 0.998 103 D CB 1.213 42.017 40.800 0.007 0.000 1.370 103 D HN 0.284 nan 8.370 nan 0.000 0.610 104 L N 1.146 122.291 121.223 -0.130 0.000 2.580 104 L HA 0.256 4.596 4.340 -0.000 0.000 0.266 104 L C -0.455 176.299 176.870 -0.193 0.000 0.955 104 L CA -0.689 53.931 54.840 -0.366 0.000 0.886 104 L CB 2.301 44.276 42.059 -0.140 0.000 1.263 104 L HN 0.463 nan 8.230 nan 0.000 0.406 105 C N 4.748 123.921 119.300 -0.212 0.000 2.662 105 C HA 0.195 4.655 4.460 -0.000 0.000 0.420 105 C C -0.908 174.191 174.990 0.182 0.000 1.314 105 C CA -0.862 58.203 59.018 0.079 0.000 1.963 105 C CB 0.883 28.716 27.740 0.156 0.000 2.686 105 C HN 0.647 nan 8.230 nan 0.000 0.609 106 P HA -0.073 nan 4.420 nan 0.000 0.208 106 P C 0.827 178.141 177.300 0.024 0.000 1.200 106 P CA 1.215 64.337 63.100 0.038 0.000 0.924 106 P CB -0.029 31.674 31.700 0.005 0.000 0.774 107 D N -0.616 119.792 120.400 0.013 0.000 2.403 107 D HA -0.040 4.600 4.640 -0.000 0.000 0.260 107 D C -0.065 176.230 176.300 -0.008 0.000 1.243 107 D CA 0.374 54.369 54.000 -0.008 0.000 0.918 107 D CB -0.606 40.189 40.800 -0.010 0.000 0.939 107 D HN -0.144 nan 8.370 nan 0.000 0.507 108 R N -0.778 119.734 120.500 0.021 0.000 2.502 108 R HA 0.319 4.659 4.340 -0.000 0.000 0.300 108 R C 0.125 176.313 176.300 -0.186 0.000 0.984 108 R CA -0.411 55.656 56.100 -0.055 0.000 0.882 108 R CB 1.164 31.513 30.300 0.082 0.000 1.180 108 R HN -0.120 nan 8.270 nan 0.000 0.444 109 S N 3.323 118.858 115.700 -0.275 0.000 2.749 109 S HA 0.417 4.887 4.470 -0.000 0.000 0.246 109 S C 0.166 174.572 174.600 -0.323 0.000 1.023 109 S CA -0.381 57.680 58.200 -0.231 0.000 1.012 109 S CB -0.108 63.028 63.200 -0.107 0.000 0.942 109 S HN 0.480 nan 8.310 nan 0.000 0.531 110 I N 3.118 123.371 120.570 -0.528 0.000 2.605 110 I HA 0.293 4.463 4.170 -0.000 0.000 0.276 110 I C -1.174 174.692 176.117 -0.418 0.000 1.161 110 I CA -0.439 60.649 61.300 -0.354 0.000 1.064 110 I CB 1.051 38.954 38.000 -0.161 0.000 1.238 110 I HN 0.250 nan 8.210 nan 0.000 0.487 111 H N 2.951 121.994 119.070 -0.046 0.000 2.457 111 H HA 0.558 5.114 4.556 -0.000 0.000 0.335 111 H C -0.352 174.874 175.328 -0.171 0.000 1.115 111 H CA -0.498 55.466 56.048 -0.141 0.000 1.219 111 H CB 2.447 32.100 29.762 -0.182 0.000 1.471 111 H HN 0.431 nan 8.280 nan 0.000 0.491 112 S N 1.595 117.202 115.700 -0.156 0.000 2.689 112 S HA 0.614 5.083 4.470 -0.000 0.000 0.306 112 S C -1.234 173.128 174.600 -0.396 0.000 1.104 112 S CA -0.655 57.502 58.200 -0.073 0.000 0.973 112 S CB 0.634 63.877 63.200 0.073 0.000 1.121 112 S HN 0.387 nan 8.310 nan 0.000 0.523 113 F N 1.742 121.718 119.950 0.044 0.000 2.552 113 F HA 0.401 4.928 4.527 -0.000 0.000 0.369 113 F C 0.322 176.139 175.800 0.029 0.000 1.112 113 F CA -0.460 57.551 58.000 0.018 0.000 1.129 113 F CB 1.389 40.365 39.000 -0.040 0.000 1.360 113 F HN 0.520 nan 8.300 nan 0.000 0.473 114 Q N 3.262 123.098 119.800 0.060 0.000 3.006 114 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 114 Q C -0.418 175.638 176.000 0.092 0.000 1.356 114 Q CA -0.218 55.613 55.803 0.047 0.000 1.070 114 Q CB 0.185 28.865 28.738 -0.096 0.000 1.507 114 Q HN 0.475 nan 8.270 nan 0.000 0.568 115 N N 2.074 120.860 118.700 0.144 0.000 6.334 115 N HA 0.030 4.770 4.740 -0.000 0.000 0.126 115 N C -2.458 173.154 175.510 0.170 0.000 1.087 115 N CA -0.134 52.997 53.050 0.135 0.000 1.116 115 N CB 0.278 38.842 38.487 0.128 0.000 1.481 115 N HN 0.286 nan 8.380 nan 0.000 1.167 116 L N 0.183 121.472 121.223 0.109 0.000 3.141 116 L HA 0.605 4.944 4.340 -0.000 0.000 0.254 116 L C 0.130 177.007 176.870 0.012 0.000 0.951 116 L CA -1.093 53.792 54.840 0.075 0.000 1.138 116 L CB 0.449 42.547 42.059 0.066 0.000 1.685 116 L HN 0.299 nan 8.230 nan 0.000 0.556 117 G N 2.446 111.235 108.800 -0.019 0.000 2.389 117 G HA2 0.750 4.710 3.960 -0.000 0.000 0.317 117 G HA3 0.750 4.710 3.960 -0.000 0.000 0.317 117 G C -0.419 174.391 174.900 -0.150 0.000 1.137 117 G CA -0.734 44.330 45.100 -0.060 0.000 0.870 117 G HN 0.608 nan 8.290 nan 0.000 0.496 118 I N 1.812 122.240 120.570 -0.237 0.000 2.313 118 I HA 0.147 4.317 4.170 -0.000 0.000 0.286 118 I C 0.550 176.307 176.117 -0.600 0.000 1.091 118 I CA -0.223 60.781 61.300 -0.494 0.000 1.216 118 I CB 0.916 38.467 38.000 -0.750 0.000 1.434 118 I HN 0.442 nan 8.210 nan 0.000 0.487 119 Q N 5.827 125.352 119.800 -0.457 0.000 2.288 119 Q HA 0.294 4.634 4.340 -0.000 0.000 0.254 119 Q C -0.466 175.133 176.000 -0.668 0.000 0.932 119 Q CA -0.665 54.892 55.803 -0.410 0.000 0.902 119 Q CB 1.384 29.993 28.738 -0.215 0.000 1.203 119 Q HN 0.826 nan 8.270 nan 0.000 0.415 120 C N 1.476 120.382 119.300 -0.657 0.000 2.364 120 C HA 0.781 5.241 4.460 -0.000 0.000 0.356 120 C C 0.155 174.996 174.990 -0.248 0.000 1.201 120 C CA -1.109 57.512 59.018 -0.662 0.000 2.227 120 C CB 0.577 27.974 27.740 -0.572 0.000 2.387 120 C HN 0.667 nan 8.230 nan 0.000 0.546 121 V N 3.407 123.413 119.914 0.154 0.000 2.417 121 V HA 0.387 4.507 4.120 -0.000 0.000 0.291 121 V C 0.255 176.427 176.094 0.130 0.000 1.024 121 V CA -0.316 62.044 62.300 0.100 0.000 0.861 121 V CB 0.890 32.773 31.823 0.100 0.000 0.985 121 V HN 1.040 nan 8.190 nan 0.000 0.436 122 K N 4.028 124.551 120.400 0.205 0.000 2.339 122 K HA 0.004 4.324 4.320 -0.000 0.000 0.260 122 K C 0.744 177.437 176.600 0.155 0.000 0.989 122 K CA -0.007 56.447 56.287 0.277 0.000 0.888 122 K CB 0.441 33.088 32.500 0.245 0.000 0.983 122 K HN 0.605 nan 8.250 nan 0.000 0.515 123 K N 1.482 121.964 120.400 0.137 0.000 2.103 123 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 123 K C 2.017 178.654 176.600 0.061 0.000 1.052 123 K CA 1.233 57.572 56.287 0.087 0.000 0.945 123 K CB -0.155 32.394 32.500 0.081 0.000 0.722 123 K HN 0.428 nan 8.250 nan 0.000 0.443 124 R N 1.400 121.940 120.500 0.067 0.000 2.096 124 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 124 R C 0.292 176.616 176.300 0.039 0.000 1.139 124 R CA 2.335 58.463 56.100 0.048 0.000 0.952 124 R CB -0.946 29.384 30.300 0.050 0.000 0.854 124 R HN 0.169 nan 8.270 nan 0.000 0.436 125 D N 0.256 120.687 120.400 0.051 0.000 2.434 125 D HA 0.059 4.698 4.640 -0.000 0.000 0.232 125 D C 1.104 177.409 176.300 0.009 0.000 1.166 125 D CA -0.000 54.020 54.000 0.033 0.000 0.830 125 D CB 0.031 40.860 40.800 0.048 0.000 0.960 125 D HN 0.201 nan 8.370 nan 0.000 0.497 126 L N 1.465 122.688 121.223 -0.000 0.000 1.913 126 L HA -0.204 4.135 4.340 -0.000 0.000 0.217 126 L C 2.083 178.902 176.870 -0.084 0.000 1.086 126 L CA 1.829 56.641 54.840 -0.047 0.000 0.772 126 L CB -0.381 41.659 42.059 -0.033 0.000 0.887 126 L HN -0.094 nan 8.230 nan 0.000 0.432 127 E N -0.373 119.791 120.200 -0.060 0.000 2.187 127 E HA -0.313 4.037 4.350 -0.000 0.000 0.199 127 E C 1.882 178.450 176.600 -0.053 0.000 1.004 127 E CA 1.980 58.344 56.400 -0.060 0.000 0.813 127 E CB -0.875 28.811 29.700 -0.024 0.000 0.736 127 E HN 0.711 nan 8.360 nan 0.000 0.468 128 Q N 0.527 120.306 119.800 -0.035 0.000 1.993 128 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 128 Q C 2.436 178.414 176.000 -0.038 0.000 0.984 128 Q CA 1.837 57.625 55.803 -0.025 0.000 0.837 128 Q CB -0.446 28.286 28.738 -0.010 0.000 0.902 128 Q HN 0.456 nan 8.270 nan 0.000 0.423 129 A N 0.652 123.443 122.820 -0.049 0.000 1.958 129 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 129 A C 2.034 179.565 177.584 -0.089 0.000 1.178 129 A CA 1.504 53.505 52.037 -0.059 0.000 0.642 129 A CB -0.617 18.342 19.000 -0.068 0.000 0.816 129 A HN 0.331 nan 8.150 nan 0.000 0.453 130 I N -0.842 119.649 120.570 -0.132 0.000 2.252 130 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 130 I C 2.743 178.821 176.117 -0.065 0.000 1.102 130 I CA 1.814 63.024 61.300 -0.149 0.000 1.385 130 I CB -0.378 37.507 38.000 -0.193 0.000 1.064 130 I HN 0.314 nan 8.210 nan 0.000 0.414 131 S N -0.207 115.468 115.700 -0.042 0.000 2.399 131 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 131 S C 1.871 176.467 174.600 -0.007 0.000 1.022 131 S CA 1.285 59.475 58.200 -0.016 0.000 0.983 131 S CB -0.233 62.960 63.200 -0.011 0.000 0.803 131 S HN 0.584 nan 8.310 nan 0.000 0.480 132 Q N -0.366 119.427 119.800 -0.012 0.000 2.436 132 Q HA 0.058 4.398 4.340 -0.000 0.000 0.209 132 Q C 2.071 178.080 176.000 0.015 0.000 0.965 132 Q CA 0.608 56.412 55.803 0.002 0.000 0.910 132 Q CB -0.047 28.689 28.738 -0.003 0.000 0.980 132 Q HN 0.197 nan 8.270 nan 0.000 0.491 133 R N 1.147 121.647 120.500 -0.000 0.000 2.100 133 R HA 0.026 4.366 4.340 -0.000 0.000 0.220 133 R C 2.058 178.372 176.300 0.023 0.000 1.091 133 R CA 0.861 56.968 56.100 0.011 0.000 0.986 133 R CB -0.168 30.120 30.300 -0.021 0.000 0.888 133 R HN 0.496 nan 8.270 nan 0.000 0.444 134 I N -2.218 118.363 120.570 0.018 0.000 2.585 134 I HA -0.018 4.152 4.170 -0.000 0.000 0.254 134 I C 1.463 177.595 176.117 0.026 0.000 1.129 134 I CA 0.880 62.195 61.300 0.026 0.000 1.455 134 I CB -0.303 37.712 38.000 0.024 0.000 1.111 134 I HN -0.009 nan 8.210 nan 0.000 0.433 135 Q N 1.389 121.203 119.800 0.023 0.000 2.364 135 Q HA -0.099 4.240 4.340 -0.000 0.000 0.207 135 Q C 1.822 177.844 176.000 0.036 0.000 0.970 135 Q CA 1.933 57.751 55.803 0.024 0.000 0.888 135 Q CB -0.003 28.746 28.738 0.019 0.000 0.951 135 Q HN 0.780 nan 8.270 nan 0.000 0.469 136 T N -3.854 110.730 114.554 0.049 0.000 3.069 136 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 136 T C 0.120 174.847 174.700 0.045 0.000 1.053 136 T CA 0.184 62.332 62.100 0.080 0.000 0.964 136 T CB 0.122 69.080 68.868 0.150 0.000 1.005 136 T HN 0.242 nan 8.240 nan 0.000 0.532 137 N N 1.192 119.907 118.700 0.024 0.000 2.780 137 N HA -0.167 4.572 4.740 -0.000 0.000 0.248 137 N C -0.627 174.861 175.510 -0.037 0.000 1.102 137 N CA 0.593 53.648 53.050 0.008 0.000 0.697 137 N CB -2.340 36.148 38.487 0.001 0.000 1.028 137 N HN 0.728 nan 8.380 nan 0.000 0.554 138 N N 0.922 119.604 118.700 -0.031 0.000 2.462 138 N HA 0.300 5.040 4.740 -0.000 0.000 0.242 138 N C -1.075 174.409 175.510 -0.043 0.000 1.010 138 N CA -0.159 52.845 53.050 -0.076 0.000 0.939 138 N CB 0.290 38.770 38.487 -0.012 0.000 1.127 138 N HN 0.334 nan 8.380 nan 0.000 0.509 139 N N 4.321 122.960 118.700 -0.101 0.000 3.304 139 N HA 0.091 4.831 4.740 -0.000 0.000 0.187 139 N C -2.444 172.850 175.510 -0.360 0.000 1.482 139 N CA -1.003 51.984 53.050 -0.104 0.000 0.785 139 N CB 1.014 39.520 38.487 0.032 0.000 1.619 139 N HN 0.332 nan 8.380 nan 0.000 0.624 140 P HA -0.110 nan 4.420 nan 0.000 0.216 140 P C 0.401 177.395 177.300 -0.509 0.000 1.154 140 P CA 1.460 64.336 63.100 -0.373 0.000 0.865 140 P CB 0.112 31.677 31.700 -0.225 0.000 0.789 141 F N -4.442 115.381 119.950 -0.211 0.000 2.678 141 F HA 0.171 4.698 4.527 -0.000 0.000 0.305 141 F C 0.329 176.117 175.800 -0.021 0.000 1.090 141 F CA -0.192 57.758 58.000 -0.085 0.000 1.272 141 F CB -0.175 38.843 39.000 0.031 0.000 1.060 141 F HN -0.096 nan 8.300 nan 0.000 0.576 142 H N 0.135 119.294 119.070 0.149 0.000 3.275 142 H HA -0.107 4.449 4.556 -0.000 0.000 0.306 142 H C -0.751 174.633 175.328 0.094 0.000 0.881 142 H CA -0.042 56.059 56.048 0.088 0.000 0.946 142 H CB -1.296 28.496 29.762 0.050 0.000 1.536 142 H HN -0.074 nan 8.280 nan 0.000 0.332 143 V N 6.580 126.600 119.914 0.176 0.000 2.444 143 V HA 0.241 4.361 4.120 -0.000 0.000 0.294 143 V C -1.547 174.598 176.094 0.086 0.000 1.022 143 V CA -1.416 60.949 62.300 0.108 0.000 0.850 143 V CB 2.097 33.964 31.823 0.074 0.000 0.992 143 V HN 0.462 nan 8.190 nan 0.000 0.426 144 P HA -0.060 nan 4.420 nan 0.000 0.261 144 P C 1.200 178.526 177.300 0.042 0.000 1.158 144 P CA 0.542 63.667 63.100 0.043 0.000 0.758 144 P CB 0.972 32.687 31.700 0.024 0.000 0.763 145 I N 2.615 123.210 120.570 0.042 0.000 2.145 145 I HA -0.363 3.807 4.170 -0.000 0.000 0.244 145 I C 1.583 177.722 176.117 0.038 0.000 1.075 145 I CA 1.956 63.282 61.300 0.043 0.000 1.332 145 I CB 0.000 38.020 38.000 0.033 0.000 1.033 145 I HN 0.275 nan 8.210 nan 0.000 0.410 146 E N 0.533 120.748 120.200 0.025 0.000 2.268 146 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 146 E C 1.964 178.572 176.600 0.013 0.000 0.995 146 E CA 1.171 57.582 56.400 0.018 0.000 0.836 146 E CB -0.164 29.542 29.700 0.010 0.000 0.763 146 E HN 0.633 nan 8.360 nan 0.000 0.491 147 E N 0.650 120.856 120.200 0.010 0.000 2.060 147 E HA -0.094 4.255 4.350 -0.000 0.000 0.189 147 E C 0.974 177.567 176.600 -0.010 0.000 0.974 147 E CA 0.188 56.583 56.400 -0.010 0.000 0.808 147 E CB 0.153 29.845 29.700 -0.013 0.000 0.768 147 E HN 0.101 nan 8.360 nan 0.000 0.453 148 Q N 1.755 121.574 119.800 0.031 0.000 3.034 148 Q HA -0.027 4.313 4.340 -0.000 0.000 0.249 148 Q C -0.329 175.772 176.000 0.168 0.000 1.282 148 Q CA 0.151 56.008 55.803 0.090 0.000 0.918 148 Q CB -0.085 28.727 28.738 0.123 0.000 1.772 148 Q HN 0.060 nan 8.270 nan 0.000 0.498 149 R N -0.643 119.920 120.500 0.106 0.000 3.142 149 R HA 0.566 4.906 4.340 -0.000 0.000 0.260 149 R C 0.058 176.423 176.300 0.109 0.000 1.129 149 R CA 0.106 56.310 56.100 0.173 0.000 0.976 149 R CB 0.469 30.818 30.300 0.082 0.000 1.396 149 R HN 0.415 nan 8.270 nan 0.000 0.434 150 G N 0.769 109.632 108.800 0.106 0.000 2.531 150 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.274 150 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.274 150 G C -1.083 173.879 174.900 0.103 0.000 1.159 150 G CA 0.297 45.427 45.100 0.051 0.000 0.969 150 G HN 0.620 nan 8.290 nan 0.000 0.554 151 D N 0.321 120.723 120.400 0.004 0.000 2.253 151 D HA 0.646 5.286 4.640 -0.000 0.000 0.249 151 D C -0.713 175.545 176.300 -0.070 0.000 1.049 151 D CA 0.392 54.414 54.000 0.037 0.000 0.929 151 D CB 1.324 42.121 40.800 -0.006 0.000 1.176 151 D HN 0.288 nan 8.370 nan 0.000 0.437 152 Y N -0.185 120.063 120.300 -0.086 0.000 2.524 152 Y HA 0.152 4.702 4.550 -0.000 0.000 0.347 152 Y C -0.236 175.615 175.900 -0.082 0.000 1.005 152 Y CA -1.096 56.915 58.100 -0.148 0.000 1.025 152 Y CB 1.689 39.962 38.460 -0.313 0.000 1.275 152 Y HN 0.144 nan 8.280 nan 0.000 0.460 153 D N 2.496 122.954 120.400 0.097 0.000 2.468 153 D HA 0.251 4.891 4.640 -0.000 0.000 0.218 153 D C 0.550 177.089 176.300 0.397 0.000 1.155 153 D CA 0.191 54.299 54.000 0.180 0.000 0.924 153 D CB 0.379 41.270 40.800 0.151 0.000 1.029 153 D HN 0.571 nan 8.370 nan 0.000 0.515 154 L N 2.491 123.948 121.223 0.390 0.000 2.131 154 L HA -0.088 4.251 4.340 -0.000 0.000 0.210 154 L C 1.531 178.715 176.870 0.524 0.000 1.092 154 L CA 0.564 55.749 54.840 0.575 0.000 0.759 154 L CB -0.345 41.938 42.059 0.374 0.000 0.903 154 L HN 0.393 nan 8.230 nan 0.000 0.435 155 N N 0.424 119.314 118.700 0.317 0.000 2.575 155 N HA 0.115 4.855 4.740 -0.000 0.000 0.192 155 N C 0.215 175.826 175.510 0.168 0.000 1.200 155 N CA 0.587 53.731 53.050 0.156 0.000 0.897 155 N CB 0.286 38.821 38.487 0.080 0.000 0.990 155 N HN 0.283 nan 8.380 nan 0.000 0.449 156 A N -0.176 122.815 122.820 0.285 0.000 2.566 156 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 156 A C -0.743 176.936 177.584 0.158 0.000 1.059 156 A CA -0.669 51.472 52.037 0.174 0.000 0.691 156 A CB 1.316 20.369 19.000 0.089 0.000 1.282 156 A HN -0.036 nan 8.150 nan 0.000 0.401 157 V N -1.243 118.699 119.914 0.047 0.000 3.188 157 V HA 0.844 4.964 4.120 -0.000 0.000 0.305 157 V C -0.931 175.130 176.094 -0.056 0.000 1.232 157 V CA -1.195 61.115 62.300 0.016 0.000 1.043 157 V CB 2.020 33.804 31.823 -0.065 0.000 1.068 157 V HN 0.907 nan 8.190 nan 0.000 0.439 158 R N 2.225 122.699 120.500 -0.044 0.000 2.358 158 R HA 0.626 4.966 4.340 -0.000 0.000 0.309 158 R C -0.917 175.318 176.300 -0.109 0.000 1.026 158 R CA -0.648 55.405 56.100 -0.079 0.000 0.909 158 R CB 1.573 31.815 30.300 -0.097 0.000 1.153 158 R HN 0.746 nan 8.270 nan 0.000 0.515 159 L N 2.277 123.416 121.223 -0.139 0.000 2.559 159 L HA -0.009 4.331 4.340 -0.000 0.000 0.282 159 L C 0.512 177.192 176.870 -0.317 0.000 1.232 159 L CA 0.102 54.782 54.840 -0.267 0.000 0.885 159 L CB 0.246 42.104 42.059 -0.336 0.000 1.131 159 L HN 0.628 nan 8.230 nan 0.000 0.498 160 C N 3.960 123.021 119.300 -0.398 0.000 2.399 160 C HA 0.623 5.082 4.460 -0.000 0.000 0.348 160 C C -0.302 174.341 174.990 -0.578 0.000 1.183 160 C CA -0.614 58.216 59.018 -0.314 0.000 2.023 160 C CB 0.638 28.273 27.740 -0.175 0.000 2.361 160 C HN 0.597 nan 8.230 nan 0.000 0.521 161 F N 2.976 122.838 119.950 -0.146 0.000 2.552 161 F HA 0.357 4.884 4.527 -0.000 0.000 0.369 161 F C 0.398 176.114 175.800 -0.139 0.000 1.112 161 F CA -0.195 57.715 58.000 -0.149 0.000 1.129 161 F CB 0.997 39.923 39.000 -0.123 0.000 1.360 161 F HN 0.572 nan 8.300 nan 0.000 0.473 162 Q N 3.157 122.942 119.800 -0.025 0.000 3.091 162 Q HA 0.314 4.654 4.340 -0.000 0.000 0.301 162 Q C -0.087 175.904 176.000 -0.016 0.000 1.337 162 Q CA -0.597 55.162 55.803 -0.074 0.000 1.083 162 Q CB 0.815 29.463 28.738 -0.150 0.000 1.477 162 Q HN 0.492 nan 8.270 nan 0.000 0.537 163 V N -1.628 118.307 119.914 0.034 0.000 2.732 163 V HA 0.474 4.594 4.120 -0.000 0.000 0.297 163 V C 0.137 176.213 176.094 -0.031 0.000 1.060 163 V CA -0.341 61.982 62.300 0.039 0.000 1.038 163 V CB 1.586 33.456 31.823 0.080 0.000 1.003 163 V HN 0.243 nan 8.190 nan 0.000 0.481 164 T N 4.329 118.851 114.554 -0.054 0.000 2.779 164 T HA 0.640 4.990 4.350 -0.000 0.000 0.280 164 T C 0.227 174.786 174.700 -0.235 0.000 0.987 164 T CA -0.063 61.971 62.100 -0.111 0.000 0.966 164 T CB 1.329 70.153 68.868 -0.074 0.000 0.933 164 T HN 1.090 nan 8.240 nan 0.000 0.442 165 V N 2.275 121.976 119.914 -0.354 0.000 4.862 165 V HA 0.769 4.888 4.120 -0.000 0.000 0.277 165 V C -0.415 175.370 176.094 -0.515 0.000 1.408 165 V CA -1.068 60.750 62.300 -0.804 0.000 0.789 165 V CB 0.703 32.026 31.823 -0.834 0.000 1.327 165 V HN 0.754 nan 8.190 nan 0.000 0.433 166 R N 0.803 121.049 120.500 -0.425 0.000 2.523 166 R HA 0.355 4.695 4.340 -0.000 0.000 0.278 166 R C -1.579 174.783 176.300 0.103 0.000 1.150 166 R CA -0.469 55.623 56.100 -0.013 0.000 0.987 166 R CB 1.390 31.792 30.300 0.169 0.000 1.232 166 R HN 1.022 nan 8.270 nan 0.000 0.424 167 D N 2.712 123.141 120.400 0.049 0.000 2.312 167 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 167 D C -1.706 174.638 176.300 0.074 0.000 1.328 167 D CA -1.078 52.956 54.000 0.056 0.000 0.965 167 D CB 0.224 41.040 40.800 0.027 0.000 1.140 167 D HN 0.176 nan 8.370 nan 0.000 0.523 168 P HA 0.180 nan 4.420 nan 0.000 0.269 168 P C -0.319 177.002 177.300 0.034 0.000 1.376 168 P CA 0.589 63.714 63.100 0.042 0.000 0.775 168 P CB -0.012 31.704 31.700 0.027 0.000 1.345 169 A N -1.474 121.369 122.820 0.038 0.000 2.671 169 A HA 0.560 4.880 4.320 -0.000 0.000 0.265 169 A C 1.465 179.068 177.584 0.033 0.000 1.148 169 A CA 0.392 52.447 52.037 0.029 0.000 0.977 169 A CB -0.327 18.686 19.000 0.021 0.000 1.242 169 A HN 0.192 nan 8.150 nan 0.000 0.591 170 G N -0.408 108.422 108.800 0.050 0.000 2.176 170 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.253 170 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.253 170 G C 0.303 175.228 174.900 0.042 0.000 0.979 170 G CA 0.380 45.513 45.100 0.055 0.000 0.641 170 G HN 0.545 nan 8.290 nan 0.000 0.530 171 R N 1.393 121.911 120.500 0.030 0.000 2.389 171 R HA 0.532 4.872 4.340 -0.000 0.000 0.295 171 R C -2.150 174.150 176.300 0.001 0.000 1.075 171 R CA -1.826 54.282 56.100 0.014 0.000 1.005 171 R CB 0.356 30.661 30.300 0.009 0.000 0.987 171 R HN 0.154 nan 8.270 nan 0.000 0.452 172 P HA 0.027 nan 4.420 nan 0.000 0.269 172 P C -1.134 176.133 177.300 -0.054 0.000 1.215 172 P CA -0.016 63.059 63.100 -0.041 0.000 0.780 172 P CB 0.581 32.262 31.700 -0.032 0.000 0.898 173 L N 3.199 124.366 121.223 -0.093 0.000 2.505 173 L HA 0.419 4.759 4.340 -0.000 0.000 0.266 173 L C -1.705 175.108 176.870 -0.096 0.000 0.954 173 L CA -0.824 53.967 54.840 -0.082 0.000 0.852 173 L CB 1.786 43.797 42.059 -0.079 0.000 1.282 173 L HN 0.204 nan 8.230 nan 0.000 0.403 174 L N 5.183 126.366 121.223 -0.067 0.000 2.257 174 L HA 0.503 4.842 4.340 -0.000 0.000 0.290 174 L C -0.251 176.584 176.870 -0.059 0.000 1.044 174 L CA 0.092 54.891 54.840 -0.067 0.000 0.810 174 L CB 1.149 43.172 42.059 -0.060 0.000 1.193 174 L HN 0.585 nan 8.230 nan 0.000 0.425 175 L N 1.907 123.096 121.223 -0.057 0.000 2.657 175 L HA 0.479 4.819 4.340 -0.000 0.000 0.240 175 L C 0.647 177.487 176.870 -0.049 0.000 1.151 175 L CA -0.870 53.950 54.840 -0.033 0.000 0.831 175 L CB 0.471 42.525 42.059 -0.009 0.000 1.539 175 L HN 0.662 nan 8.230 nan 0.000 0.511 176 T N -0.403 114.138 114.554 -0.022 0.000 2.831 176 T HA 0.110 4.460 4.350 -0.000 0.000 0.291 176 T C -2.193 172.457 174.700 -0.083 0.000 0.981 176 T CA -1.138 60.934 62.100 -0.046 0.000 1.174 176 T CB 0.033 68.915 68.868 0.022 0.000 0.929 176 T HN 0.329 nan 8.240 nan 0.000 0.532 177 P HA 0.193 nan 4.420 nan 0.000 0.252 177 P C 0.628 177.895 177.300 -0.056 0.000 1.727 177 P CA -0.517 62.439 63.100 -0.240 0.000 1.134 177 P CB -0.199 31.155 31.700 -0.576 0.000 1.876 178 V N 2.505 122.455 119.914 0.061 0.000 2.999 178 V HA 0.171 4.291 4.120 -0.000 0.000 0.307 178 V C 0.124 176.304 176.094 0.144 0.000 1.084 178 V CA -0.248 62.118 62.300 0.110 0.000 1.155 178 V CB 0.274 32.131 31.823 0.057 0.000 0.975 178 V HN 0.135 nan 8.190 nan 0.000 0.490 179 L N 3.064 124.335 121.223 0.080 0.000 2.352 179 L HA 0.565 4.905 4.340 -0.000 0.000 0.269 179 L C 0.499 177.382 176.870 0.022 0.000 1.034 179 L CA -0.043 54.806 54.840 0.015 0.000 0.806 179 L CB 1.719 43.710 42.059 -0.114 0.000 1.244 179 L HN 0.946 nan 8.230 nan 0.000 0.447 180 S N 0.056 115.769 115.700 0.022 0.000 2.617 180 S HA 0.383 4.852 4.470 -0.000 0.000 0.283 180 S C -0.129 174.484 174.600 0.022 0.000 1.189 180 S CA -0.582 57.638 58.200 0.033 0.000 1.036 180 S CB 0.790 64.032 63.200 0.071 0.000 1.014 180 S HN 0.383 nan 8.310 nan 0.000 0.522 181 H N 2.146 121.220 119.070 0.006 0.000 3.016 181 H HA 0.110 4.666 4.556 -0.000 0.000 0.345 181 H C -2.280 173.000 175.328 -0.080 0.000 1.066 181 H CA -1.073 54.969 56.048 -0.010 0.000 1.390 181 H CB -0.255 29.522 29.762 0.025 0.000 1.344 181 H HN 0.283 nan 8.280 nan 0.000 0.605 182 P HA -0.030 nan 4.420 nan 0.000 0.261 182 P C -0.066 176.901 177.300 -0.556 0.000 1.173 182 P CA 0.744 63.603 63.100 -0.402 0.000 0.760 182 P CB 0.248 31.591 31.700 -0.594 0.000 0.783 183 I N 4.769 125.046 120.570 -0.488 0.000 2.354 183 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 183 I C -0.432 175.548 176.117 -0.229 0.000 1.007 183 I CA -0.636 60.542 61.300 -0.204 0.000 1.167 183 I CB 0.435 38.444 38.000 0.015 0.000 1.320 183 I HN 0.183 nan 8.210 nan 0.000 0.458 184 F N 3.884 123.868 119.950 0.058 0.000 2.436 184 F HA 0.248 4.775 4.527 -0.000 0.000 0.340 184 F C 0.651 176.284 175.800 -0.278 0.000 1.113 184 F CA -1.134 56.830 58.000 -0.060 0.000 1.022 184 F CB 0.601 39.568 39.000 -0.056 0.000 1.128 184 F HN 0.341 nan 8.300 nan 0.000 0.466 185 D N 2.797 122.846 120.400 -0.586 0.000 2.380 185 D HA -0.124 4.516 4.640 -0.000 0.000 0.270 185 D C 1.185 177.237 176.300 -0.412 0.000 1.363 185 D CA 0.472 53.760 54.000 -1.186 0.000 1.057 185 D CB -0.075 39.756 40.800 -1.614 0.000 1.096 185 D HN 0.452 nan 8.370 nan 0.000 0.524 186 N N 2.958 121.533 118.700 -0.208 0.000 2.659 186 N HA -0.201 4.539 4.740 -0.000 0.000 0.194 186 N C 1.364 176.821 175.510 -0.089 0.000 1.140 186 N CA 0.347 53.343 53.050 -0.091 0.000 0.936 186 N CB 0.089 38.560 38.487 -0.026 0.000 0.970 186 N HN 0.329 nan 8.380 nan 0.000 0.449 187 R N 0.339 120.760 120.500 -0.132 0.000 2.246 187 R HA 0.217 4.557 4.340 -0.000 0.000 0.199 187 R C 0.213 176.477 176.300 -0.060 0.000 0.984 187 R CA 0.281 56.341 56.100 -0.066 0.000 1.015 187 R CB -0.111 30.166 30.300 -0.038 0.000 0.930 187 R HN 0.063 nan 8.270 nan 0.000 0.475 188 A N 1.351 124.108 122.820 -0.104 0.000 2.396 188 A HA 0.282 4.602 4.320 -0.000 0.000 0.279 188 A C -1.870 175.684 177.584 -0.049 0.000 1.165 188 A CA -1.291 50.707 52.037 -0.065 0.000 0.824 188 A CB 0.394 19.347 19.000 -0.077 0.000 1.100 188 A HN 0.160 nan 8.150 nan 0.000 0.516 189 P HA -0.201 nan 4.420 nan 0.000 0.216 189 P C 0.857 178.134 177.300 -0.038 0.000 1.150 189 P CA 1.796 64.879 63.100 -0.028 0.000 0.843 189 P CB -0.094 31.597 31.700 -0.015 0.000 0.787 190 N N -2.806 115.874 118.700 -0.034 0.000 2.434 190 N HA -0.001 4.739 4.740 -0.000 0.000 0.196 190 N C 0.567 176.031 175.510 -0.077 0.000 1.183 190 N CA 0.430 53.454 53.050 -0.042 0.000 0.849 190 N CB -0.173 38.302 38.487 -0.020 0.000 0.992 190 N HN -0.028 nan 8.380 nan 0.000 0.460 191 T N -1.164 113.331 114.554 -0.099 0.000 4.310 191 T HA 0.258 4.608 4.350 -0.000 0.000 0.322 191 T C -0.014 174.583 174.700 -0.172 0.000 0.881 191 T CA -0.235 61.755 62.100 -0.184 0.000 0.886 191 T CB -0.356 68.382 68.868 -0.217 0.000 1.081 191 T HN 0.390 nan 8.240 nan 0.000 0.546 192 A N 0.927 123.681 122.820 -0.110 0.000 2.281 192 A HA 0.661 4.981 4.320 -0.000 0.000 0.271 192 A C 0.432 177.961 177.584 -0.091 0.000 1.196 192 A CA -0.310 51.677 52.037 -0.084 0.000 0.807 192 A CB 0.184 19.149 19.000 -0.059 0.000 1.138 192 A HN 0.639 nan 8.150 nan 0.000 0.506 193 E N -1.240 118.924 120.200 -0.059 0.000 2.369 193 E HA 0.468 4.817 4.350 -0.000 0.000 0.255 193 E C -1.177 175.392 176.600 -0.052 0.000 1.172 193 E CA -0.393 55.974 56.400 -0.055 0.000 0.932 193 E CB 0.392 30.076 29.700 -0.026 0.000 1.040 193 E HN 0.461 nan 8.360 nan 0.000 0.454 194 L N 2.893 124.087 121.223 -0.049 0.000 2.280 194 L HA 0.444 4.784 4.340 -0.000 0.000 0.287 194 L C -0.343 176.508 176.870 -0.032 0.000 1.023 194 L CA -0.437 54.376 54.840 -0.045 0.000 0.819 194 L CB 1.108 43.136 42.059 -0.051 0.000 1.212 194 L HN 0.425 nan 8.230 nan 0.000 0.420 195 K N 4.669 125.053 120.400 -0.027 0.000 2.422 195 K HA 0.608 4.928 4.320 -0.000 0.000 0.251 195 K C -1.062 175.528 176.600 -0.016 0.000 0.933 195 K CA -0.644 55.632 56.287 -0.018 0.000 0.798 195 K CB 3.074 35.569 32.500 -0.009 0.000 1.238 195 K HN 0.450 nan 8.250 nan 0.000 0.428 196 I N 3.020 123.583 120.570 -0.011 0.000 2.371 196 I HA 0.089 4.259 4.170 -0.000 0.000 0.282 196 I C 0.928 177.051 176.117 0.010 0.000 1.031 196 I CA -0.632 60.666 61.300 -0.003 0.000 1.180 196 I CB 0.733 38.728 38.000 -0.009 0.000 1.336 196 I HN 0.786 nan 8.210 nan 0.000 0.467 197 C N 4.566 123.876 119.300 0.017 0.000 2.455 197 C HA -0.047 4.412 4.460 -0.000 0.000 0.281 197 C C 1.346 176.353 174.990 0.028 0.000 1.237 197 C CA 0.578 59.609 59.018 0.021 0.000 1.726 197 C CB -0.979 26.776 27.740 0.025 0.000 2.068 197 C HN 0.781 nan 8.230 nan 0.000 0.466 198 R N -1.392 119.132 120.500 0.040 0.000 2.747 198 R HA 0.773 5.113 4.340 -0.000 0.000 0.272 198 R C -2.132 174.210 176.300 0.069 0.000 1.032 198 R CA -0.607 55.521 56.100 0.047 0.000 0.896 198 R CB 1.386 31.710 30.300 0.040 0.000 1.253 198 R HN 0.007 nan 8.270 nan 0.000 0.461 199 V N 0.615 120.575 119.914 0.076 0.000 2.888 199 V HA 0.204 4.324 4.120 -0.000 0.000 0.309 199 V C 0.731 176.881 176.094 0.092 0.000 1.114 199 V CA -0.840 61.523 62.300 0.105 0.000 0.940 199 V CB 1.970 33.871 31.823 0.130 0.000 1.021 199 V HN 0.966 nan 8.190 nan 0.000 0.426 200 N N 1.829 120.596 118.700 0.112 0.000 2.023 200 N HA -0.174 4.566 4.740 -0.000 0.000 0.200 200 N C 0.403 175.941 175.510 0.046 0.000 1.048 200 N CA 2.129 55.224 53.050 0.075 0.000 0.872 200 N CB 0.203 38.757 38.487 0.112 0.000 1.070 200 N HN 0.727 nan 8.380 nan 0.000 0.441 201 R N -0.715 119.829 120.500 0.074 0.000 2.808 201 R HA 0.365 4.704 4.340 -0.000 0.000 0.272 201 R C -1.399 174.975 176.300 0.124 0.000 0.995 201 R CA -0.853 55.281 56.100 0.057 0.000 0.917 201 R CB 0.648 30.970 30.300 0.036 0.000 1.217 201 R HN 0.151 nan 8.270 nan 0.000 0.471 202 N N -0.965 117.734 118.700 -0.001 0.000 2.571 202 N HA 0.152 4.892 4.740 -0.000 0.000 0.298 202 N C -0.624 174.458 175.510 -0.714 0.000 1.671 202 N CA -0.129 52.861 53.050 -0.100 0.000 0.900 202 N CB 1.170 39.643 38.487 -0.024 0.000 1.365 202 N HN 0.664 nan 8.380 nan 0.000 0.493 203 S N -1.470 113.805 115.700 -0.708 0.000 3.730 203 S HA 0.548 5.018 4.470 -0.000 0.000 0.218 203 S C 1.034 175.234 174.600 -0.667 0.000 1.053 203 S CA 0.129 57.867 58.200 -0.770 0.000 0.878 203 S CB -0.687 62.308 63.200 -0.341 0.000 1.064 203 S HN 0.630 nan 8.310 nan 0.000 0.583 204 G N 1.813 110.503 108.800 -0.183 0.000 3.147 204 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.605 204 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.605 204 G C -0.205 174.694 174.900 -0.002 0.000 1.632 204 G CA 0.135 45.249 45.100 0.023 0.000 1.148 204 G HN 1.287 nan 8.290 nan 0.000 0.587 205 S N -0.555 115.196 115.700 0.085 0.000 2.580 205 S HA 0.269 4.739 4.470 -0.000 0.000 0.274 205 S C 1.999 176.789 174.600 0.318 0.000 1.329 205 S CA 0.256 58.536 58.200 0.133 0.000 1.036 205 S CB 0.192 63.452 63.200 0.101 0.000 0.919 205 S HN 2.092 nan 8.310 nan 0.000 0.515 206 C N 4.687 124.168 119.300 0.302 0.000 2.460 206 C HA 0.185 4.645 4.460 -0.000 0.000 0.291 206 C C 1.631 176.741 174.990 0.200 0.000 1.493 206 C CA -0.150 59.062 59.018 0.324 0.000 1.748 206 C CB -1.988 25.814 27.740 0.104 0.000 1.656 206 C HN 0.767 nan 8.230 nan 0.000 0.576 207 L N 1.307 122.646 121.223 0.193 0.000 2.585 207 L HA 0.409 4.748 4.340 -0.000 0.000 0.226 207 L C 1.639 178.607 176.870 0.163 0.000 1.113 207 L CA 1.576 56.495 54.840 0.131 0.000 0.876 207 L CB -0.685 41.428 42.059 0.091 0.000 1.072 207 L HN 0.721 nan 8.230 nan 0.000 0.468 208 G N -0.781 108.174 108.800 0.257 0.000 2.915 208 G HA2 0.131 4.091 3.960 -0.000 0.000 0.337 208 G HA3 0.131 4.091 3.960 -0.000 0.000 0.337 208 G C 0.747 175.730 174.900 0.138 0.000 1.477 208 G CA -0.305 44.939 45.100 0.240 0.000 0.916 208 G HN 0.986 nan 8.290 nan 0.000 0.550 209 G N -1.064 107.800 108.800 0.106 0.000 2.184 209 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.206 209 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.206 209 G C -0.086 174.847 174.900 0.055 0.000 0.995 209 G CA 0.835 45.979 45.100 0.073 0.000 0.651 209 G HN 1.354 nan 8.290 nan 0.000 0.511 210 D N 1.292 121.727 120.400 0.057 0.000 2.343 210 D HA 0.440 5.080 4.640 -0.000 0.000 0.255 210 D C 0.432 176.722 176.300 -0.018 0.000 1.187 210 D CA -0.013 54.009 54.000 0.038 0.000 0.875 210 D CB 1.122 41.966 40.800 0.072 0.000 1.136 210 D HN 0.418 nan 8.370 nan 0.000 0.469 211 E N 2.573 122.761 120.200 -0.019 0.000 2.344 211 E HA 0.212 4.561 4.350 -0.000 0.000 0.270 211 E C -0.563 175.971 176.600 -0.110 0.000 1.021 211 E CA -0.224 56.134 56.400 -0.069 0.000 0.887 211 E CB 0.587 30.302 29.700 0.024 0.000 0.997 211 E HN 0.425 nan 8.360 nan 0.000 0.429 212 I N 4.032 124.383 120.570 -0.366 0.000 2.646 212 I HA 0.276 4.446 4.170 -0.000 0.000 0.299 212 I C -0.906 175.055 176.117 -0.259 0.000 1.036 212 I CA -0.936 60.156 61.300 -0.346 0.000 1.074 212 I CB 1.383 38.985 38.000 -0.664 0.000 1.258 212 I HN 0.515 nan 8.210 nan 0.000 0.430 213 F N 5.694 125.530 119.950 -0.190 0.000 2.347 213 F HA 0.447 4.974 4.527 -0.000 0.000 0.366 213 F C -0.224 175.563 175.800 -0.022 0.000 1.107 213 F CA -0.429 57.516 58.000 -0.092 0.000 1.058 213 F CB 1.333 40.297 39.000 -0.060 0.000 1.236 213 F HN 0.173 nan 8.300 nan 0.000 0.456 214 L N 5.586 126.863 121.223 0.089 0.000 2.313 214 L HA 0.610 4.950 4.340 -0.000 0.000 0.283 214 L C -1.431 175.486 176.870 0.078 0.000 1.013 214 L CA -0.545 54.374 54.840 0.131 0.000 0.816 214 L CB 1.054 43.248 42.059 0.226 0.000 1.236 214 L HN 0.450 nan 8.230 nan 0.000 0.419 215 L N 5.732 127.003 121.223 0.081 0.000 2.282 215 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 215 L C -0.325 176.566 176.870 0.034 0.000 1.033 215 L CA -0.632 54.246 54.840 0.062 0.000 0.807 215 L CB 1.289 43.390 42.059 0.070 0.000 1.209 215 L HN 0.810 nan 8.230 nan 0.000 0.423 216 C N -0.557 118.754 119.300 0.017 0.000 3.154 216 C HA 0.608 5.068 4.460 -0.000 0.000 0.312 216 C C -0.414 174.575 174.990 -0.001 0.000 1.349 216 C CA -1.112 57.906 59.018 -0.001 0.000 1.518 216 C CB 1.853 29.579 27.740 -0.024 0.000 1.934 216 C HN 0.610 nan 8.230 nan 0.000 0.462 217 D N 1.027 121.421 120.400 -0.008 0.000 2.341 217 D HA 0.231 4.871 4.640 -0.000 0.000 0.245 217 D C -0.084 176.206 176.300 -0.016 0.000 1.106 217 D CA 0.202 54.197 54.000 -0.009 0.000 0.905 217 D CB 0.756 41.549 40.800 -0.012 0.000 1.202 217 D HN 0.499 nan 8.370 nan 0.000 0.426 218 K N 0.475 120.866 120.400 -0.015 0.000 2.464 218 K HA -0.019 4.301 4.320 -0.000 0.000 0.265 218 K C -0.221 176.364 176.600 -0.025 0.000 1.055 218 K CA 0.548 56.824 56.287 -0.019 0.000 1.161 218 K CB -0.030 32.459 32.500 -0.018 0.000 0.804 218 K HN 0.249 nan 8.250 nan 0.000 0.486 219 V N 0.571 120.472 119.914 -0.022 0.000 2.962 219 V HA 0.341 4.461 4.120 -0.000 0.000 0.313 219 V C -0.797 175.290 176.094 -0.011 0.000 1.099 219 V CA -1.225 61.062 62.300 -0.022 0.000 0.971 219 V CB 1.998 33.807 31.823 -0.023 0.000 1.028 219 V HN 0.630 nan 8.190 nan 0.000 0.430 220 Q N 2.256 122.052 119.800 -0.007 0.000 2.360 220 Q HA 0.314 4.654 4.340 -0.000 0.000 0.254 220 Q C 0.981 176.995 176.000 0.023 0.000 0.975 220 Q CA -0.505 55.299 55.803 0.002 0.000 0.912 220 Q CB 1.995 30.730 28.738 -0.005 0.000 1.212 220 Q HN 0.909 nan 8.270 nan 0.000 0.452 221 K N 1.864 122.286 120.400 0.037 0.000 2.059 221 K HA -0.287 4.033 4.320 -0.000 0.000 0.212 221 K C 0.678 177.315 176.600 0.062 0.000 1.050 221 K CA 2.003 58.336 56.287 0.077 0.000 0.927 221 K CB -0.041 32.504 32.500 0.076 0.000 0.714 221 K HN 0.401 nan 8.250 nan 0.000 0.447 222 E N 1.149 121.366 120.200 0.028 0.000 2.219 222 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 222 E C 0.169 176.767 176.600 -0.002 0.000 0.998 222 E CA 1.585 57.989 56.400 0.007 0.000 0.818 222 E CB -0.133 29.566 29.700 -0.000 0.000 0.741 222 E HN 0.535 nan 8.360 nan 0.000 0.477 223 D N -0.439 119.964 120.400 0.005 0.000 2.552 223 D HA 0.345 4.985 4.640 -0.000 0.000 0.285 223 D C -1.392 174.910 176.300 0.004 0.000 1.206 223 D CA -0.429 53.565 54.000 -0.009 0.000 0.826 223 D CB 0.091 40.878 40.800 -0.022 0.000 1.179 223 D HN -0.045 nan 8.370 nan 0.000 0.508 224 I N 1.048 121.641 120.570 0.038 0.000 2.908 224 I HA 0.486 4.656 4.170 -0.000 0.000 0.300 224 I C -1.953 174.264 176.117 0.166 0.000 1.385 224 I CA -0.405 60.940 61.300 0.075 0.000 1.004 224 I CB 1.840 39.896 38.000 0.095 0.000 1.309 224 I HN 0.266 nan 8.210 nan 0.000 0.449 225 E N 5.099 125.384 120.200 0.143 0.000 2.412 225 E HA 0.587 4.937 4.350 -0.000 0.000 0.279 225 E C -1.850 174.813 176.600 0.105 0.000 0.984 225 E CA -0.981 55.549 56.400 0.217 0.000 0.788 225 E CB 2.034 31.768 29.700 0.057 0.000 1.277 225 E HN 0.260 nan 8.360 nan 0.000 0.455 226 V N 2.506 122.489 119.914 0.115 0.000 2.318 226 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 226 V C -1.078 175.072 176.094 0.093 0.000 1.030 226 V CA -0.613 61.604 62.300 -0.139 0.000 0.844 226 V CB -0.063 31.375 31.823 -0.641 0.000 1.015 226 V HN 0.575 nan 8.190 nan 0.000 0.460 227 Y N 6.083 126.302 120.300 -0.134 0.000 2.341 227 Y HA 0.584 5.133 4.550 -0.000 0.000 0.340 227 Y C -0.714 175.099 175.900 -0.145 0.000 0.997 227 Y CA -1.843 56.220 58.100 -0.062 0.000 1.149 227 Y CB 1.007 39.418 38.460 -0.083 0.000 1.171 227 Y HN 0.515 nan 8.280 nan 0.000 0.494 228 F N 5.139 124.851 119.950 -0.396 0.000 2.308 228 F HA 0.281 4.808 4.527 -0.000 0.000 0.370 228 F C 0.915 176.282 175.800 -0.722 0.000 1.100 228 F CA -0.671 57.077 58.000 -0.420 0.000 1.108 228 F CB 0.708 39.588 39.000 -0.200 0.000 1.293 228 F HN 0.532 nan 8.300 nan 0.000 0.478 229 T N 0.181 114.444 114.554 -0.486 0.000 3.018 229 T HA 0.796 5.146 4.350 -0.000 0.000 0.338 229 T C 0.423 175.201 174.700 0.130 0.000 1.208 229 T CA -0.030 61.863 62.100 -0.346 0.000 0.963 229 T CB 0.922 69.640 68.868 -0.250 0.000 1.697 229 T HN 1.234 nan 8.240 nan 0.000 0.560 230 G N 0.536 109.444 108.800 0.180 0.000 3.101 230 G HA2 0.248 4.208 3.960 -0.000 0.000 0.672 230 G HA3 0.248 4.208 3.960 -0.000 0.000 0.672 230 G C -3.307 171.763 174.900 0.282 0.000 1.331 230 G CA -0.947 44.360 45.100 0.345 0.000 0.925 230 G HN 0.721 nan 8.290 nan 0.000 0.596 231 P HA 0.189 nan 4.420 nan 0.000 0.255 231 P C 1.389 178.786 177.300 0.161 0.000 1.141 231 P CA 2.518 65.708 63.100 0.150 0.000 0.767 231 P CB 0.251 32.026 31.700 0.124 0.000 0.726 232 G N 1.171 110.046 108.800 0.126 0.000 2.196 232 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.268 232 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.268 232 G C -0.367 174.634 174.900 0.169 0.000 0.975 232 G CA 0.040 45.207 45.100 0.112 0.000 0.648 232 G HN 0.562 nan 8.290 nan 0.000 0.538 233 W N 0.778 122.067 121.300 -0.019 0.000 2.785 233 W HA 0.715 5.375 4.660 -0.000 0.000 0.333 233 W C -0.726 175.801 176.519 0.012 0.000 1.062 233 W CA -1.109 56.205 57.345 -0.051 0.000 1.233 233 W CB 1.366 30.749 29.460 -0.129 0.000 1.413 233 W HN 0.091 nan 8.180 nan 0.000 0.489 234 E N 4.079 123.927 120.200 -0.587 0.000 2.307 234 E HA 0.679 5.029 4.350 -0.000 0.000 0.280 234 E C -1.093 175.128 176.600 -0.631 0.000 0.900 234 E CA -0.717 55.359 56.400 -0.540 0.000 0.790 234 E CB 1.803 31.452 29.700 -0.084 0.000 1.261 234 E HN 0.499 nan 8.360 nan 0.000 0.405 235 A N 2.683 125.117 122.820 -0.643 0.000 2.581 235 A HA 0.802 5.122 4.320 -0.000 0.000 0.290 235 A C -1.467 176.077 177.584 -0.068 0.000 1.119 235 A CA -1.010 50.809 52.037 -0.365 0.000 0.670 235 A CB 1.517 20.224 19.000 -0.488 0.000 1.280 235 A HN 0.585 nan 8.150 nan 0.000 0.425 236 R N 0.378 120.879 120.500 0.003 0.000 2.807 236 R HA 0.705 5.044 4.340 -0.000 0.000 0.276 236 R C 0.268 176.603 176.300 0.059 0.000 0.979 236 R CA -0.349 55.843 56.100 0.153 0.000 0.928 236 R CB 1.490 31.873 30.300 0.138 0.000 1.191 236 R HN 1.134 nan 8.270 nan 0.000 0.471 237 G N 0.669 109.574 108.800 0.176 0.000 2.491 237 G HA2 0.162 4.122 3.960 -0.000 0.000 0.238 237 G HA3 0.162 4.122 3.960 -0.000 0.000 0.238 237 G C -0.580 174.513 174.900 0.321 0.000 1.277 237 G CA -0.507 44.739 45.100 0.243 0.000 0.851 237 G HN 0.457 nan 8.290 nan 0.000 0.573 238 S N 0.868 116.765 115.700 0.327 0.000 2.430 238 S HA 0.643 5.113 4.470 -0.000 0.000 0.289 238 S C -0.469 174.356 174.600 0.376 0.000 1.143 238 S CA -0.414 57.914 58.200 0.212 0.000 1.067 238 S CB 0.211 63.480 63.200 0.116 0.000 0.964 238 S HN 0.600 nan 8.310 nan 0.000 0.485 239 F N -0.065 119.947 119.950 0.103 0.000 3.049 239 F HA 0.898 5.425 4.527 -0.000 0.000 0.329 239 F C -0.492 175.336 175.800 0.046 0.000 1.208 239 F CA -1.233 56.825 58.000 0.097 0.000 0.956 239 F CB 0.730 39.821 39.000 0.151 0.000 1.469 239 F HN 0.432 nan 8.300 nan 0.000 0.516 240 S N -0.914 114.925 115.700 0.232 0.000 2.596 240 S HA 0.281 4.750 4.470 -0.000 0.000 0.270 240 S C -0.083 174.628 174.600 0.185 0.000 1.155 240 S CA -0.832 57.404 58.200 0.059 0.000 0.827 240 S CB 1.828 65.052 63.200 0.040 0.000 1.130 240 S HN 0.705 nan 8.310 nan 0.000 0.467 241 Q N 1.218 121.073 119.800 0.091 0.000 2.118 241 Q HA -0.235 4.105 4.340 -0.000 0.000 0.211 241 Q C 2.305 178.373 176.000 0.112 0.000 0.998 241 Q CA 2.251 58.117 55.803 0.106 0.000 0.872 241 Q CB -1.193 27.575 28.738 0.049 0.000 0.925 241 Q HN 1.004 nan 8.270 nan 0.000 0.414 242 A N 1.450 124.323 122.820 0.088 0.000 2.131 242 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 242 A C 1.447 179.084 177.584 0.088 0.000 1.158 242 A CA 1.538 53.623 52.037 0.079 0.000 0.665 242 A CB -0.203 18.833 19.000 0.060 0.000 0.795 242 A HN 0.250 nan 8.150 nan 0.000 0.460 243 D N -0.715 119.756 120.400 0.118 0.000 2.350 243 D HA 0.124 4.764 4.640 -0.000 0.000 0.213 243 D C -0.004 176.325 176.300 0.048 0.000 1.031 243 D CA 0.318 54.368 54.000 0.083 0.000 0.861 243 D CB 0.373 41.259 40.800 0.144 0.000 0.926 243 D HN 0.200 nan 8.370 nan 0.000 0.520 244 V N 1.477 121.449 119.914 0.097 0.000 2.432 244 V HA 0.106 4.226 4.120 -0.000 0.000 0.275 244 V C -0.148 176.005 176.094 0.099 0.000 1.043 244 V CA -0.616 61.718 62.300 0.056 0.000 0.925 244 V CB 1.154 33.023 31.823 0.076 0.000 0.985 244 V HN 0.060 nan 8.190 nan 0.000 0.466 245 H N 6.215 125.267 119.070 -0.030 0.000 2.556 245 H HA 0.409 4.965 4.556 -0.000 0.000 0.310 245 H C 0.651 175.979 175.328 -0.000 0.000 1.057 245 H CA -0.626 55.416 56.048 -0.009 0.000 1.264 245 H CB 0.359 30.117 29.762 -0.007 0.000 1.404 245 H HN 0.516 nan 8.280 nan 0.000 0.462 246 R N 4.372 124.672 120.500 -0.333 0.000 3.211 246 R HA -0.304 4.036 4.340 -0.000 0.000 0.240 246 R C 0.168 176.398 176.300 -0.118 0.000 0.915 246 R CA 1.181 57.123 56.100 -0.264 0.000 0.621 246 R CB -2.348 27.713 30.300 -0.398 0.000 1.008 246 R HN 1.034 nan 8.270 nan 0.000 0.471 247 Q N -2.941 116.824 119.800 -0.058 0.000 2.332 247 Q HA -0.257 4.083 4.340 -0.000 0.000 0.222 247 Q C 0.779 176.767 176.000 -0.019 0.000 0.758 247 Q CA 1.551 57.337 55.803 -0.028 0.000 1.355 247 Q CB -1.393 27.328 28.738 -0.029 0.000 1.705 247 Q HN 0.605 nan 8.270 nan 0.000 0.638 248 V N -5.212 114.698 119.914 -0.007 0.000 3.166 248 V HA 0.831 4.951 4.120 -0.000 0.000 0.332 248 V C 0.055 176.170 176.094 0.035 0.000 1.434 248 V CA 0.243 62.550 62.300 0.012 0.000 1.121 248 V CB 0.948 32.781 31.823 0.018 0.000 1.062 248 V HN 0.401 nan 8.190 nan 0.000 0.489 249 A N 0.500 123.339 122.820 0.032 0.000 2.577 249 A HA 0.862 5.182 4.320 -0.000 0.000 0.297 249 A C -1.396 176.159 177.584 -0.048 0.000 1.060 249 A CA -0.419 51.631 52.037 0.021 0.000 0.697 249 A CB 1.600 20.651 19.000 0.086 0.000 1.281 249 A HN 0.311 nan 8.150 nan 0.000 0.402 250 I N 1.783 122.284 120.570 -0.116 0.000 2.499 250 I HA 0.392 4.562 4.170 -0.000 0.000 0.288 250 I C -0.948 175.032 176.117 -0.228 0.000 1.048 250 I CA -0.945 60.227 61.300 -0.213 0.000 1.062 250 I CB 2.237 40.015 38.000 -0.371 0.000 1.238 250 I HN 0.334 nan 8.210 nan 0.000 0.426 251 V N 7.342 127.065 119.914 -0.319 0.000 2.294 251 V HA 0.389 4.509 4.120 -0.000 0.000 0.272 251 V C -0.433 175.577 176.094 -0.141 0.000 1.027 251 V CA -0.402 61.607 62.300 -0.485 0.000 0.823 251 V CB 0.399 31.798 31.823 -0.706 0.000 1.030 251 V HN 0.528 nan 8.190 nan 0.000 0.457 252 F N 2.911 122.768 119.950 -0.154 0.000 2.611 252 F HA 0.776 5.302 4.527 -0.000 0.000 0.324 252 F C -0.349 175.493 175.800 0.070 0.000 1.061 252 F CA -1.415 56.607 58.000 0.036 0.000 0.954 252 F CB 1.406 40.443 39.000 0.063 0.000 1.301 252 F HN 0.203 nan 8.300 nan 0.000 0.482 253 R N 1.129 121.745 120.500 0.193 0.000 2.474 253 R HA 0.393 4.733 4.340 -0.000 0.000 0.295 253 R C -0.662 175.745 176.300 0.178 0.000 0.980 253 R CA -0.534 55.612 56.100 0.076 0.000 0.934 253 R CB 1.740 32.099 30.300 0.099 0.000 1.101 253 R HN 0.960 nan 8.270 nan 0.000 0.469 254 T N 5.575 120.161 114.554 0.054 0.000 2.918 254 T HA 0.188 4.538 4.350 -0.000 0.000 0.302 254 T C -2.211 172.492 174.700 0.005 0.000 1.045 254 T CA -0.782 61.315 62.100 -0.005 0.000 1.114 254 T CB 0.993 69.838 68.868 -0.038 0.000 0.965 254 T HN 0.470 nan 8.240 nan 0.000 0.540 255 P HA 0.349 nan 4.420 nan 0.000 0.282 255 P C -2.854 174.605 177.300 0.265 0.000 1.249 255 P CA -2.079 61.043 63.100 0.037 0.000 0.806 255 P CB 0.271 31.899 31.700 -0.120 0.000 0.984 256 P HA 0.122 nan 4.420 nan 0.000 0.269 256 P C -0.566 176.810 177.300 0.126 0.000 1.215 256 P CA 0.289 63.492 63.100 0.172 0.000 0.780 256 P CB 0.174 31.942 31.700 0.113 0.000 0.898 257 Y N 1.554 121.615 120.300 -0.398 0.000 2.354 257 Y HA 0.402 4.952 4.550 -0.000 0.000 0.322 257 Y C 1.612 177.135 175.900 -0.628 0.000 1.253 257 Y CA -0.559 56.901 58.100 -1.068 0.000 1.272 257 Y CB 1.223 38.883 38.460 -1.333 0.000 1.255 257 Y HN 0.481 nan 8.280 nan 0.000 0.500 258 A N 2.133 123.928 122.820 -1.708 0.000 1.917 258 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 258 A C 0.678 177.967 177.584 -0.492 0.000 1.182 258 A CA 2.017 53.536 52.037 -0.864 0.000 0.633 258 A CB -0.757 17.704 19.000 -0.900 0.000 0.819 258 A HN 0.817 nan 8.150 nan 0.000 0.448 259 D N -0.246 119.870 120.400 -0.474 0.000 2.468 259 D HA 0.274 4.913 4.640 -0.000 0.000 0.218 259 D C -1.980 174.300 176.300 -0.033 0.000 1.155 259 D CA -1.922 52.002 54.000 -0.128 0.000 0.924 259 D CB 0.810 41.614 40.800 0.007 0.000 1.029 259 D HN 0.176 nan 8.370 nan 0.000 0.515 260 P HA 0.004 nan 4.420 nan 0.000 0.279 260 P C -0.800 176.505 177.300 0.008 0.000 1.451 260 P CA 0.200 63.296 63.100 -0.008 0.000 0.783 260 P CB -0.232 31.461 31.700 -0.012 0.000 1.490 261 S N -2.306 113.402 115.700 0.012 0.000 2.514 261 S HA 0.114 4.584 4.470 -0.000 0.000 0.193 261 S C -0.156 174.454 174.600 0.016 0.000 0.790 261 S CA -0.759 57.449 58.200 0.013 0.000 0.958 261 S CB -1.212 61.992 63.200 0.005 0.000 1.696 261 S HN -0.059 nan 8.310 nan 0.000 0.514 262 L N 2.469 123.708 121.223 0.027 0.000 2.517 262 L HA 0.183 4.523 4.340 -0.000 0.000 0.294 262 L C 1.383 178.258 176.870 0.007 0.000 1.264 262 L CA 1.366 56.219 54.840 0.023 0.000 0.839 262 L CB 0.344 42.407 42.059 0.007 0.000 1.098 262 L HN 0.627 nan 8.230 nan 0.000 0.525 263 Q N 1.822 121.623 119.800 0.002 0.000 2.316 263 Q HA 0.594 4.934 4.340 -0.000 0.000 0.235 263 Q C -0.310 175.684 176.000 -0.009 0.000 0.863 263 Q CA 0.527 56.328 55.803 -0.002 0.000 0.939 263 Q CB 0.350 29.088 28.738 0.000 0.000 1.108 263 Q HN 0.610 nan 8.270 nan 0.000 0.522 264 A N 1.105 123.916 122.820 -0.016 0.000 2.604 264 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 264 A C -2.827 174.732 177.584 -0.042 0.000 1.067 264 A CA -1.766 50.256 52.037 -0.024 0.000 0.683 264 A CB 0.835 19.824 19.000 -0.018 0.000 1.281 264 A HN -0.001 nan 8.150 nan 0.000 0.407 265 P HA 0.184 nan 4.420 nan 0.000 0.261 265 P C -0.540 176.713 177.300 -0.078 0.000 1.173 265 P CA 0.461 63.519 63.100 -0.071 0.000 0.760 265 P CB 0.478 32.137 31.700 -0.069 0.000 0.783 266 V N 5.430 125.273 119.914 -0.119 0.000 2.409 266 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 266 V C 0.945 176.993 176.094 -0.076 0.000 1.020 266 V CA -0.601 61.618 62.300 -0.134 0.000 0.848 266 V CB 1.368 32.985 31.823 -0.343 0.000 0.990 266 V HN 0.476 nan 8.190 nan 0.000 0.430 267 R N 4.422 124.913 120.500 -0.016 0.000 2.593 267 R HA 0.474 4.814 4.340 -0.000 0.000 0.282 267 R C -0.156 176.211 176.300 0.112 0.000 1.300 267 R CA -0.322 55.796 56.100 0.029 0.000 1.221 267 R CB 0.416 30.722 30.300 0.010 0.000 1.157 267 R HN 0.729 nan 8.270 nan 0.000 0.555 268 V N 0.556 120.603 119.914 0.222 0.000 3.596 268 V HA 0.506 4.626 4.120 -0.000 0.000 0.288 268 V C 0.282 176.547 176.094 0.285 0.000 1.021 268 V CA -0.701 61.800 62.300 0.335 0.000 1.020 268 V CB 1.461 33.646 31.823 0.604 0.000 1.243 268 V HN 0.646 nan 8.190 nan 0.000 0.433 269 S N 1.248 117.090 115.700 0.236 0.000 2.536 269 S HA 0.815 5.285 4.470 -0.000 0.000 0.298 269 S C -0.692 173.869 174.600 -0.065 0.000 1.083 269 S CA -0.713 57.539 58.200 0.086 0.000 0.995 269 S CB 1.600 64.816 63.200 0.027 0.000 1.058 269 S HN 1.415 nan 8.310 nan 0.000 0.488 270 M N 2.736 122.226 119.600 -0.184 0.000 2.327 270 M HA 0.649 5.129 4.480 -0.000 0.000 0.298 270 M C -1.457 174.662 176.300 -0.301 0.000 1.065 270 M CA -0.492 54.512 55.300 -0.493 0.000 0.916 270 M CB 2.207 34.296 32.600 -0.852 0.000 1.630 270 M HN 0.836 nan 8.290 nan 0.000 0.442 271 Q N 2.861 122.492 119.800 -0.281 0.000 2.462 271 Q HA 0.521 4.861 4.340 -0.000 0.000 0.285 271 Q C -2.006 173.932 176.000 -0.103 0.000 1.035 271 Q CA -1.032 54.691 55.803 -0.135 0.000 0.799 271 Q CB 2.260 30.967 28.738 -0.050 0.000 1.452 271 Q HN 0.764 nan 8.270 nan 0.000 0.404 272 L N 1.817 122.991 121.223 -0.082 0.000 2.367 272 L HA 0.418 4.758 4.340 -0.000 0.000 0.275 272 L C 0.147 176.999 176.870 -0.030 0.000 1.129 272 L CA 0.584 55.380 54.840 -0.073 0.000 0.839 272 L CB 0.595 42.609 42.059 -0.075 0.000 1.133 272 L HN 0.735 nan 8.230 nan 0.000 0.453 273 R N 3.338 123.825 120.500 -0.022 0.000 2.534 273 R HA 0.549 4.889 4.340 -0.000 0.000 0.301 273 R C -0.796 175.471 176.300 -0.056 0.000 0.961 273 R CA -0.804 55.269 56.100 -0.044 0.000 0.871 273 R CB 1.002 31.252 30.300 -0.084 0.000 1.170 273 R HN 0.616 nan 8.270 nan 0.000 0.446 274 R N 6.033 126.489 120.500 -0.073 0.000 2.239 274 R HA 0.333 4.673 4.340 -0.000 0.000 0.332 274 R C -2.155 174.092 176.300 -0.089 0.000 0.988 274 R CA -1.938 54.118 56.100 -0.072 0.000 0.859 274 R CB 1.304 31.557 30.300 -0.079 0.000 1.148 274 R HN 0.451 nan 8.270 nan 0.000 0.482 275 P HA -0.250 nan 4.420 nan 0.000 0.213 275 P C 1.053 178.304 177.300 -0.082 0.000 1.170 275 P CA 2.027 65.071 63.100 -0.093 0.000 0.902 275 P CB 0.147 31.797 31.700 -0.084 0.000 0.789 276 S N 0.861 116.520 115.700 -0.069 0.000 2.426 276 S HA -0.291 4.179 4.470 -0.000 0.000 0.259 276 S C 1.291 175.851 174.600 -0.066 0.000 1.096 276 S CA 2.393 60.557 58.200 -0.060 0.000 1.219 276 S CB -2.125 61.042 63.200 -0.054 0.000 1.124 276 S HN 0.306 nan 8.310 nan 0.000 0.436 277 D N 0.357 120.705 120.400 -0.086 0.000 2.358 277 D HA 0.263 4.903 4.640 -0.000 0.000 0.224 277 D C 0.464 176.706 176.300 -0.097 0.000 1.123 277 D CA -0.281 53.661 54.000 -0.097 0.000 0.833 277 D CB -0.586 40.120 40.800 -0.155 0.000 0.946 277 D HN 0.496 nan 8.370 nan 0.000 0.505 278 R N 0.040 120.484 120.500 -0.093 0.000 3.722 278 R HA -0.245 4.095 4.340 -0.000 0.000 0.284 278 R C -0.424 175.817 176.300 -0.098 0.000 1.165 278 R CA 1.137 57.178 56.100 -0.099 0.000 0.779 278 R CB -2.014 28.235 30.300 -0.085 0.000 1.179 278 R HN 0.690 nan 8.270 nan 0.000 0.491 279 E N 0.595 120.733 120.200 -0.104 0.000 2.280 279 E HA 0.656 5.006 4.350 -0.000 0.000 0.264 279 E C -0.190 176.366 176.600 -0.074 0.000 1.064 279 E CA -0.898 55.446 56.400 -0.093 0.000 0.900 279 E CB 1.137 30.764 29.700 -0.121 0.000 1.123 279 E HN 0.139 nan 8.360 nan 0.000 0.418 280 L N 1.045 122.239 121.223 -0.048 0.000 2.371 280 L HA 0.414 4.754 4.340 -0.000 0.000 0.262 280 L C 0.079 176.936 176.870 -0.022 0.000 1.006 280 L CA -1.203 53.626 54.840 -0.019 0.000 0.818 280 L CB 2.179 44.256 42.059 0.030 0.000 1.354 280 L HN 0.797 nan 8.230 nan 0.000 0.415 281 S N -0.193 115.494 115.700 -0.022 0.000 2.655 281 S HA 0.318 4.788 4.470 -0.000 0.000 0.265 281 S C -0.021 174.568 174.600 -0.018 0.000 1.240 281 S CA -0.717 57.467 58.200 -0.027 0.000 0.986 281 S CB 1.135 64.313 63.200 -0.037 0.000 0.985 281 S HN 0.540 nan 8.310 nan 0.000 0.562 282 E N 2.471 122.662 120.200 -0.016 0.000 2.413 282 E HA 0.213 4.563 4.350 -0.000 0.000 0.263 282 E C -1.980 174.610 176.600 -0.017 0.000 1.015 282 E CA -1.468 54.926 56.400 -0.010 0.000 0.916 282 E CB 0.325 30.022 29.700 -0.005 0.000 0.947 282 E HN 0.530 nan 8.360 nan 0.000 0.440 283 P HA 0.046 nan 4.420 nan 0.000 0.272 283 P C -0.502 176.789 177.300 -0.015 0.000 1.223 283 P CA 0.038 63.124 63.100 -0.024 0.000 0.784 283 P CB 0.699 32.393 31.700 -0.011 0.000 0.923 284 M N 1.215 120.803 119.600 -0.021 0.000 2.327 284 M HA 0.231 4.710 4.480 -0.000 0.000 0.298 284 M C -0.008 176.318 176.300 0.044 0.000 1.065 284 M CA -0.760 54.545 55.300 0.008 0.000 0.916 284 M CB 2.040 34.643 32.600 0.006 0.000 1.630 284 M HN 0.292 nan 8.290 nan 0.000 0.442 285 E N 3.795 124.028 120.200 0.054 0.000 2.452 285 E HA 0.048 4.398 4.350 -0.000 0.000 0.261 285 E C -2.138 174.543 176.600 0.135 0.000 0.987 285 E CA 0.627 57.071 56.400 0.074 0.000 0.926 285 E CB 0.589 30.307 29.700 0.030 0.000 0.934 285 E HN 0.615 nan 8.360 nan 0.000 0.452 286 F N 3.289 123.247 119.950 0.013 0.000 2.604 286 F HA 0.186 4.713 4.527 -0.000 0.000 0.316 286 F C -1.222 174.583 175.800 0.009 0.000 1.136 286 F CA -0.646 57.361 58.000 0.011 0.000 0.989 286 F CB 1.682 40.715 39.000 0.055 0.000 1.258 286 F HN 0.447 nan 8.300 nan 0.000 0.451 287 Q N 5.970 125.356 119.800 -0.690 0.000 2.381 287 Q HA 0.322 4.662 4.340 -0.000 0.000 0.263 287 Q C -1.762 173.980 176.000 -0.430 0.000 1.030 287 Q CA -0.733 54.845 55.803 -0.375 0.000 0.772 287 Q CB 0.951 29.526 28.738 -0.273 0.000 1.232 287 Q HN 0.748 nan 8.270 nan 0.000 0.476 288 Y N 3.627 123.792 120.300 -0.224 0.000 2.496 288 Y HA 0.123 4.673 4.550 -0.000 0.000 0.334 288 Y C 0.084 175.857 175.900 -0.211 0.000 1.080 288 Y CA 0.225 58.211 58.100 -0.190 0.000 1.355 288 Y CB 0.496 38.740 38.460 -0.361 0.000 1.193 288 Y HN 0.477 nan 8.280 nan 0.000 0.523 289 L N 6.537 127.748 121.223 -0.019 0.000 2.375 289 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 289 L C -2.266 174.607 176.870 0.005 0.000 1.058 289 L CA -2.454 52.364 54.840 -0.036 0.000 0.803 289 L CB 0.939 42.961 42.059 -0.062 0.000 1.212 289 L HN 0.351 nan 8.230 nan 0.000 0.451 290 P HA 0.006 nan 4.420 nan 0.000 0.267 290 P C -0.742 176.568 177.300 0.017 0.000 1.200 290 P CA -0.082 63.021 63.100 0.005 0.000 0.772 290 P CB 0.312 32.009 31.700 -0.005 0.000 0.855 291 D N 0.000 120.416 120.400 0.027 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 54.018 54.000 0.031 0.000 0.868 291 D CB 0.000 40.813 40.800 0.021 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683