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 3l7z_1_E DATA FIRST_RESID 2 DATA SEQUENCE LQVERPKLIL DDGKRTDGRK PDELRSIKIE LGVLKNADGS AIFEMGNTKA DATA SEQUENCE IAAVYGPKEM HPRHLSLPDR AVLRVRYHMT PFSTDERKNP APSRREIELS DATA SEQUENCE KVIREALESA VLVELFPRTA IDVFTEILQA DAGSRLVSLM AASLALADAG DATA SEQUENCE IPMRDLIAGV AVGKADGVII LDLNETEDMW GEADMPIAMM PSLNQVTLFQ DATA SEQUENCE LNGSMTPDEF RQAFDLAVKG INIIYNLERE ALKSKYV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 177.054 176.870 0.307 0.000 1.165 2 L CA 0.000 55.069 54.840 0.381 0.000 0.813 2 L CB 0.000 42.268 42.059 0.348 0.000 0.961 3 Q N 0.381 120.382 119.800 0.335 0.000 2.165 3 Q HA -0.205 4.135 4.340 -0.000 0.000 0.215 3 Q C 0.169 176.205 176.000 0.059 0.000 1.010 3 Q CA 3.186 59.054 55.803 0.109 0.000 0.896 3 Q CB 0.070 28.718 28.738 -0.151 0.000 0.956 3 Q HN 0.492 nan 8.270 nan 0.000 0.413 4 V N 0.042 119.974 119.914 0.031 0.000 5.902 4 V HA -0.077 4.043 4.120 -0.000 0.000 0.315 4 V C -1.782 174.307 176.094 -0.009 0.000 1.030 4 V CA 0.661 62.974 62.300 0.021 0.000 1.669 4 V CB -0.805 31.033 31.823 0.026 0.000 0.320 4 V HN 0.651 nan 8.190 nan 0.000 0.470 5 E N 1.680 121.868 120.200 -0.021 0.000 7.430 5 E HA 0.246 4.596 4.350 -0.000 0.000 0.193 5 E C -0.248 176.301 176.600 -0.085 0.000 0.907 5 E CA 0.863 57.240 56.400 -0.038 0.000 1.679 5 E CB -0.128 29.553 29.700 -0.031 0.000 0.895 5 E HN 1.110 nan 8.360 nan 0.000 0.270 6 R N 0.387 120.831 120.500 -0.095 0.000 4.072 6 R HA -0.104 4.236 4.340 -0.000 0.000 0.387 6 R C -2.389 173.710 176.300 -0.335 0.000 0.241 6 R CA 0.601 56.608 56.100 -0.155 0.000 1.243 6 R CB -1.632 28.591 30.300 -0.128 0.000 1.145 6 R HN 0.446 nan 8.270 nan 0.000 0.489 7 P HA 0.097 nan 4.420 nan 0.000 0.270 7 P C -0.783 176.422 177.300 -0.158 0.000 1.227 7 P CA -0.190 62.738 63.100 -0.288 0.000 0.788 7 P CB 0.459 31.940 31.700 -0.365 0.000 0.926 8 K N 1.141 121.483 120.400 -0.097 0.000 2.416 8 K HA 0.100 4.420 4.320 -0.000 0.000 0.283 8 K C 0.462 177.050 176.600 -0.019 0.000 1.037 8 K CA 0.555 56.814 56.287 -0.047 0.000 0.995 8 K CB -0.268 32.211 32.500 -0.035 0.000 0.938 8 K HN 0.342 nan 8.250 nan 0.000 0.475 9 L N 3.561 124.787 121.223 0.004 0.000 2.541 9 L HA 0.276 4.616 4.340 -0.000 0.000 0.187 9 L C 0.105 176.991 176.870 0.026 0.000 1.098 9 L CA -0.271 54.587 54.840 0.031 0.000 0.846 9 L CB 0.078 42.170 42.059 0.055 0.000 1.151 9 L HN 0.512 nan 8.230 nan 0.000 0.492 10 I N 0.625 121.208 120.570 0.021 0.000 2.325 10 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 10 I C 0.332 176.455 176.117 0.009 0.000 1.019 10 I CA 0.250 61.560 61.300 0.017 0.000 1.302 10 I CB 0.887 38.898 38.000 0.018 0.000 1.401 10 I HN 0.022 nan 8.210 nan 0.000 0.485 11 L N 4.643 125.870 121.223 0.008 0.000 2.867 11 L HA 0.193 4.532 4.340 -0.000 0.000 0.158 11 L C 0.502 177.373 176.870 0.002 0.000 1.387 11 L CA -0.333 54.509 54.840 0.003 0.000 1.696 11 L CB 0.112 42.173 42.059 0.003 0.000 2.480 11 L HN 0.594 nan 8.230 nan 0.000 0.522 12 D N -1.154 119.246 120.400 0.001 0.000 2.894 12 D HA 0.085 4.725 4.640 -0.000 0.000 0.248 12 D C -0.314 175.987 176.300 0.001 0.000 1.291 12 D CA -0.088 53.912 54.000 -0.000 0.000 0.840 12 D CB -0.158 40.641 40.800 -0.002 0.000 1.044 12 D HN 0.568 nan 8.370 nan 0.000 0.484 13 D N -2.797 117.605 120.400 0.003 0.000 3.220 13 D HA 0.032 4.672 4.640 -0.000 0.000 0.445 13 D C 1.019 177.322 176.300 0.005 0.000 0.966 13 D CA -0.017 53.985 54.000 0.004 0.000 0.984 13 D CB -0.933 39.869 40.800 0.003 0.000 1.740 13 D HN 0.292 nan 8.370 nan 0.000 0.291 14 G N 1.077 109.881 108.800 0.006 0.000 2.165 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 14 G C -0.252 174.653 174.900 0.009 0.000 1.035 14 G CA 0.280 45.385 45.100 0.008 0.000 0.744 14 G HN 0.539 nan 8.290 nan 0.000 0.501 15 K N -0.230 120.176 120.400 0.009 0.000 2.422 15 K HA 0.671 4.991 4.320 -0.000 0.000 0.251 15 K C 0.879 177.487 176.600 0.013 0.000 0.933 15 K CA -0.968 55.326 56.287 0.011 0.000 0.798 15 K CB 1.245 33.750 32.500 0.009 0.000 1.238 15 K HN 0.262 nan 8.250 nan 0.000 0.428 16 R N 0.036 120.546 120.500 0.016 0.000 2.580 16 R HA 0.114 4.454 4.340 -0.000 0.000 0.267 16 R C 0.973 177.285 176.300 0.020 0.000 1.125 16 R CA 0.128 56.240 56.100 0.020 0.000 1.188 16 R CB 0.392 30.706 30.300 0.024 0.000 1.155 16 R HN 0.833 nan 8.270 nan 0.000 0.586 17 T N -2.263 112.307 114.554 0.025 0.000 3.155 17 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 17 T C 0.722 175.437 174.700 0.025 0.000 1.160 17 T CA 1.269 63.383 62.100 0.025 0.000 1.075 17 T CB -0.243 68.645 68.868 0.034 0.000 0.921 17 T HN 0.716 nan 8.240 nan 0.000 0.533 18 D N -0.777 119.638 120.400 0.025 0.000 2.500 18 D HA 0.253 4.893 4.640 -0.000 0.000 0.217 18 D C 1.405 177.716 176.300 0.018 0.000 1.159 18 D CA 0.275 54.288 54.000 0.022 0.000 0.828 18 D CB -0.269 40.546 40.800 0.026 0.000 1.039 18 D HN 0.514 nan 8.370 nan 0.000 0.512 19 G N 0.867 109.677 108.800 0.016 0.000 2.148 19 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.203 19 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.203 19 G C 0.065 174.973 174.900 0.013 0.000 0.993 19 G CA -0.425 44.683 45.100 0.013 0.000 0.661 19 G HN 0.370 nan 8.290 nan 0.000 0.518 20 R N 0.439 120.948 120.500 0.015 0.000 2.457 20 R HA 0.530 4.870 4.340 -0.000 0.000 0.284 20 R C 0.532 176.841 176.300 0.014 0.000 1.024 20 R CA -0.608 55.501 56.100 0.015 0.000 1.025 20 R CB 1.036 31.346 30.300 0.018 0.000 1.063 20 R HN 0.165 nan 8.270 nan 0.000 0.493 21 K N 2.552 122.959 120.400 0.012 0.000 2.219 21 K HA 0.065 4.385 4.320 -0.000 0.000 0.258 21 K C -1.448 175.160 176.600 0.014 0.000 1.008 21 K CA -1.409 54.885 56.287 0.012 0.000 0.928 21 K CB 0.488 32.994 32.500 0.010 0.000 0.983 21 K HN 0.337 nan 8.250 nan 0.000 0.484 22 P HA -0.178 nan 4.420 nan 0.000 0.226 22 P C -0.115 177.194 177.300 0.014 0.000 1.146 22 P CA 1.438 64.547 63.100 0.015 0.000 0.773 22 P CB 0.096 31.805 31.700 0.015 0.000 0.772 23 D N -1.453 118.954 120.400 0.012 0.000 2.696 23 D HA 0.132 4.772 4.640 -0.000 0.000 0.269 23 D C -0.217 176.090 176.300 0.012 0.000 1.319 23 D CA -0.334 53.673 54.000 0.010 0.000 0.826 23 D CB -0.060 40.744 40.800 0.007 0.000 1.086 23 D HN 0.103 nan 8.370 nan 0.000 0.481 24 E N 0.346 120.555 120.200 0.014 0.000 2.199 24 E HA 0.475 4.825 4.350 -0.000 0.000 0.269 24 E C -0.345 176.267 176.600 0.020 0.000 0.899 24 E CA -0.861 55.549 56.400 0.016 0.000 0.772 24 E CB 2.576 32.284 29.700 0.014 0.000 1.155 24 E HN 0.116 nan 8.360 nan 0.000 0.408 25 L N 2.505 123.742 121.223 0.023 0.000 2.418 25 L HA 0.393 4.733 4.340 -0.000 0.000 0.265 25 L C 0.875 177.762 176.870 0.029 0.000 1.143 25 L CA -0.451 54.408 54.840 0.031 0.000 0.809 25 L CB 0.559 42.642 42.059 0.038 0.000 1.124 25 L HN 0.364 nan 8.230 nan 0.000 0.456 26 R N 0.307 120.828 120.500 0.036 0.000 2.801 26 R HA 0.152 4.492 4.340 -0.000 0.000 0.273 26 R C 0.115 176.429 176.300 0.023 0.000 1.080 26 R CA -0.372 55.747 56.100 0.031 0.000 1.197 26 R CB 0.475 30.799 30.300 0.041 0.000 1.109 26 R HN 0.766 nan 8.270 nan 0.000 0.535 27 S N 0.646 116.352 115.700 0.011 0.000 2.562 27 S HA 0.240 4.710 4.470 -0.000 0.000 0.281 27 S C 0.208 174.794 174.600 -0.025 0.000 1.333 27 S CA -0.427 57.768 58.200 -0.008 0.000 1.052 27 S CB 0.348 63.541 63.200 -0.012 0.000 0.884 27 S HN 0.362 nan 8.310 nan 0.000 0.506 28 I N 1.778 122.312 120.570 -0.060 0.000 2.465 28 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 28 I C -0.357 175.642 176.117 -0.197 0.000 1.014 28 I CA -0.703 60.509 61.300 -0.147 0.000 1.093 28 I CB 2.106 40.021 38.000 -0.143 0.000 1.267 28 I HN 0.576 nan 8.210 nan 0.000 0.431 29 K N 7.179 127.410 120.400 -0.281 0.000 2.471 29 K HA 0.692 5.012 4.320 -0.000 0.000 0.252 29 K C -1.656 174.735 176.600 -0.348 0.000 0.938 29 K CA -0.219 55.926 56.287 -0.236 0.000 0.796 29 K CB 1.258 33.677 32.500 -0.135 0.000 1.161 29 K HN 0.495 nan 8.250 nan 0.000 0.425 30 I N 2.371 122.780 120.570 -0.270 0.000 2.569 30 I HA 0.507 4.676 4.170 -0.000 0.000 0.296 30 I C -0.872 175.188 176.117 -0.095 0.000 1.028 30 I CA -0.913 60.252 61.300 -0.224 0.000 1.082 30 I CB 2.247 40.127 38.000 -0.199 0.000 1.264 30 I HN 0.618 nan 8.210 nan 0.000 0.429 31 E N 5.707 125.881 120.200 -0.043 0.000 2.304 31 E HA 0.537 4.887 4.350 -0.000 0.000 0.277 31 E C -2.119 174.486 176.600 0.008 0.000 0.898 31 E CA -0.520 55.870 56.400 -0.016 0.000 0.764 31 E CB 1.362 31.053 29.700 -0.014 0.000 1.216 31 E HN 0.297 nan 8.360 nan 0.000 0.419 32 L N 3.052 124.280 121.223 0.008 0.000 2.334 32 L HA 0.709 5.049 4.340 -0.000 0.000 0.276 32 L C 1.031 177.905 176.870 0.008 0.000 1.014 32 L CA 0.163 55.011 54.840 0.014 0.000 0.815 32 L CB 0.992 43.059 42.059 0.014 0.000 1.268 32 L HN 0.937 nan 8.230 nan 0.000 0.428 33 G N 2.078 110.880 108.800 0.004 0.000 2.272 33 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 33 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 33 G C 0.690 175.591 174.900 0.000 0.000 1.067 33 G CA 0.397 45.495 45.100 -0.003 0.000 0.902 33 G HN 0.695 nan 8.290 nan 0.000 0.500 34 V N -2.894 117.022 119.914 0.004 0.000 2.871 34 V HA 0.402 4.522 4.120 -0.000 0.000 0.256 34 V C 1.331 177.431 176.094 0.010 0.000 1.082 34 V CA 1.193 63.499 62.300 0.009 0.000 1.105 34 V CB -0.241 31.591 31.823 0.015 0.000 0.713 34 V HN 0.446 nan 8.190 nan 0.000 0.473 35 L N 0.441 121.667 121.223 0.004 0.000 2.307 35 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 35 L C 1.063 177.934 176.870 0.002 0.000 1.023 35 L CA -0.556 54.288 54.840 0.008 0.000 0.810 35 L CB 1.625 43.689 42.059 0.007 0.000 1.231 35 L HN -0.104 nan 8.230 nan 0.000 0.423 36 K N 1.259 121.668 120.400 0.015 0.000 2.186 36 K HA 0.093 4.413 4.320 -0.000 0.000 0.202 36 K C 0.745 177.362 176.600 0.028 0.000 1.052 36 K CA 0.930 57.226 56.287 0.016 0.000 0.965 36 K CB 0.303 32.814 32.500 0.019 0.000 0.746 36 K HN 0.464 nan 8.250 nan 0.000 0.457 37 N N 0.827 119.559 118.700 0.053 0.000 2.714 37 N HA 0.205 4.945 4.740 -0.000 0.000 0.298 37 N C -1.259 174.344 175.510 0.156 0.000 1.298 37 N CA 0.087 53.199 53.050 0.102 0.000 1.007 37 N CB 1.131 39.685 38.487 0.111 0.000 1.318 37 N HN 0.059 nan 8.380 nan 0.000 0.516 38 A N -0.181 122.639 122.820 -0.000 0.000 2.455 38 A HA 0.329 4.649 4.320 -0.000 0.000 0.300 38 A C 0.394 177.851 177.584 -0.212 0.000 1.040 38 A CA -0.673 51.200 52.037 -0.272 0.000 0.697 38 A CB 1.520 20.341 19.000 -0.297 0.000 1.265 38 A HN 0.037 nan 8.150 nan 0.000 0.407 39 D N 1.344 121.575 120.400 -0.283 0.000 2.178 39 D HA 0.054 4.694 4.640 -0.000 0.000 0.202 39 D C 0.883 177.109 176.300 -0.125 0.000 0.974 39 D CA 2.083 55.999 54.000 -0.140 0.000 0.841 39 D CB 0.397 41.133 40.800 -0.108 0.000 0.953 39 D HN 0.761 nan 8.370 nan 0.000 0.478 40 G N -0.375 108.324 108.800 -0.168 0.000 2.746 40 G HA2 0.464 4.424 3.960 -0.000 0.000 0.297 40 G HA3 0.464 4.424 3.960 -0.000 0.000 0.297 40 G C -1.216 173.621 174.900 -0.105 0.000 1.426 40 G CA -0.401 44.636 45.100 -0.105 0.000 0.989 40 G HN 0.077 nan 8.290 nan 0.000 0.520 41 S N -0.686 114.981 115.700 -0.054 0.000 2.550 41 S HA 0.950 5.420 4.470 -0.000 0.000 0.270 41 S C -0.619 173.985 174.600 0.006 0.000 1.145 41 S CA -0.274 57.909 58.200 -0.028 0.000 0.852 41 S CB 1.941 65.123 63.200 -0.029 0.000 1.119 41 S HN 2.383 nan 8.310 nan 0.000 0.465 42 A N 1.369 124.207 122.820 0.030 0.000 2.589 42 A HA 0.776 5.096 4.320 -0.000 0.000 0.296 42 A C -1.398 176.232 177.584 0.077 0.000 1.062 42 A CA -0.814 51.257 52.037 0.057 0.000 0.686 42 A CB 0.983 20.035 19.000 0.086 0.000 1.282 42 A HN 0.884 nan 8.150 nan 0.000 0.404 43 I N 1.121 121.736 120.570 0.076 0.000 2.377 43 I HA 0.494 4.664 4.170 -0.000 0.000 0.293 43 I C -1.018 175.174 176.117 0.125 0.000 0.987 43 I CA -0.373 60.981 61.300 0.089 0.000 1.185 43 I CB 1.649 39.677 38.000 0.047 0.000 1.341 43 I HN 0.646 nan 8.210 nan 0.000 0.455 44 F N 4.976 124.935 119.950 0.015 0.000 2.507 44 F HA 0.448 4.975 4.527 -0.000 0.000 0.325 44 F C -0.377 175.434 175.800 0.018 0.000 1.116 44 F CA -0.310 57.700 58.000 0.017 0.000 0.930 44 F CB 1.473 40.487 39.000 0.022 0.000 1.146 44 F HN 0.407 nan 8.300 nan 0.000 0.447 45 E N 6.755 126.889 120.200 -0.111 0.000 2.191 45 E HA 0.372 4.722 4.350 -0.000 0.000 0.263 45 E C -0.998 175.610 176.600 0.012 0.000 0.881 45 E CA -0.797 55.606 56.400 0.005 0.000 0.757 45 E CB 2.181 31.852 29.700 -0.048 0.000 1.147 45 E HN 0.467 nan 8.360 nan 0.000 0.414 46 M N 2.705 122.398 119.600 0.154 0.000 2.023 46 M HA 0.249 4.729 4.480 -0.000 0.000 0.325 46 M C 0.719 177.068 176.300 0.081 0.000 0.963 46 M CA -0.020 55.365 55.300 0.142 0.000 0.928 46 M CB 0.881 33.615 32.600 0.223 0.000 1.429 46 M HN 0.913 nan 8.290 nan 0.000 0.404 47 G N 4.297 113.124 108.800 0.045 0.000 2.815 47 G HA2 -0.382 3.577 3.960 -0.000 0.000 0.326 47 G HA3 -0.382 3.577 3.960 -0.000 0.000 0.326 47 G C 0.656 175.577 174.900 0.034 0.000 1.191 47 G CA 1.116 46.237 45.100 0.035 0.000 0.965 47 G HN 0.627 nan 8.290 nan 0.000 0.564 48 N N 1.226 119.950 118.700 0.041 0.000 2.236 48 N HA 0.297 5.037 4.740 -0.000 0.000 0.196 48 N C 0.066 175.606 175.510 0.049 0.000 1.114 48 N CA 0.915 53.989 53.050 0.040 0.000 0.859 48 N CB 0.535 39.044 38.487 0.037 0.000 0.982 48 N HN 0.510 nan 8.380 nan 0.000 0.493 49 T N 0.676 115.268 114.554 0.063 0.000 2.771 49 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 49 T C -0.156 174.600 174.700 0.093 0.000 0.954 49 T CA -0.160 61.984 62.100 0.074 0.000 1.045 49 T CB 1.106 70.026 68.868 0.086 0.000 0.917 49 T HN -0.146 nan 8.240 nan 0.000 0.484 50 K N 1.739 122.185 120.400 0.077 0.000 2.427 50 K HA 0.797 5.116 4.320 -0.000 0.000 0.252 50 K C -0.996 175.647 176.600 0.070 0.000 0.931 50 K CA -0.482 55.856 56.287 0.085 0.000 0.793 50 K CB 2.277 34.816 32.500 0.064 0.000 1.211 50 K HN 0.705 nan 8.250 nan 0.000 0.426 51 A N 2.653 125.533 122.820 0.100 0.000 2.515 51 A HA 0.787 5.107 4.320 -0.000 0.000 0.298 51 A C -1.516 176.119 177.584 0.085 0.000 1.059 51 A CA -0.729 51.347 52.037 0.066 0.000 0.698 51 A CB 0.976 20.010 19.000 0.057 0.000 1.289 51 A HN 0.766 nan 8.150 nan 0.000 0.404 52 I N 1.226 121.829 120.570 0.055 0.000 2.465 52 I HA 0.763 4.933 4.170 -0.000 0.000 0.291 52 I C -0.152 175.999 176.117 0.058 0.000 1.014 52 I CA -0.612 60.725 61.300 0.062 0.000 1.093 52 I CB 1.701 39.734 38.000 0.055 0.000 1.267 52 I HN 0.885 nan 8.210 nan 0.000 0.431 53 A N 5.830 128.685 122.820 0.059 0.000 2.374 53 A HA 0.955 5.274 4.320 -0.000 0.000 0.317 53 A C -1.146 176.462 177.584 0.039 0.000 1.094 53 A CA -0.470 51.600 52.037 0.055 0.000 0.765 53 A CB 1.640 20.663 19.000 0.039 0.000 1.268 53 A HN 0.918 nan 8.150 nan 0.000 0.438 54 A N 0.919 123.772 122.820 0.056 0.000 2.414 54 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 54 A C -1.149 176.398 177.584 -0.063 0.000 1.054 54 A CA -0.480 51.551 52.037 -0.010 0.000 0.724 54 A CB 1.494 20.540 19.000 0.077 0.000 1.267 54 A HN 1.237 nan 8.150 nan 0.000 0.418 55 V N 1.915 121.680 119.914 -0.248 0.000 2.656 55 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 55 V C -1.546 174.264 176.094 -0.473 0.000 1.051 55 V CA -0.347 61.814 62.300 -0.232 0.000 0.893 55 V CB 1.703 33.439 31.823 -0.145 0.000 0.999 55 V HN 0.796 nan 8.190 nan 0.000 0.426 56 Y N 2.675 122.985 120.300 0.017 0.000 2.478 56 Y HA 0.578 5.128 4.550 -0.000 0.000 0.329 56 Y C 1.127 177.002 175.900 -0.043 0.000 0.967 56 Y CA -0.402 57.707 58.100 0.014 0.000 1.255 56 Y CB 1.499 40.002 38.460 0.071 0.000 1.103 56 Y HN 0.798 nan 8.280 nan 0.000 0.497 57 G N 3.969 112.778 108.800 0.015 0.000 2.902 57 G HA2 0.033 3.993 3.960 -0.000 0.000 0.240 57 G HA3 0.033 3.993 3.960 -0.000 0.000 0.240 57 G C -2.561 172.268 174.900 -0.118 0.000 1.244 57 G CA -0.984 44.065 45.100 -0.086 0.000 0.862 57 G HN 0.344 nan 8.290 nan 0.000 0.603 58 P HA 0.118 nan 4.420 nan 0.000 0.260 58 P C -0.253 176.961 177.300 -0.143 0.000 1.172 58 P CA 0.719 63.640 63.100 -0.297 0.000 0.760 58 P CB 0.277 31.539 31.700 -0.729 0.000 0.773 59 K N 1.213 121.575 120.400 -0.064 0.000 2.469 59 K HA 0.512 4.832 4.320 -0.000 0.000 0.268 59 K C -0.742 175.856 176.600 -0.003 0.000 1.027 59 K CA -1.149 55.125 56.287 -0.021 0.000 0.893 59 K CB 1.272 33.772 32.500 0.001 0.000 1.460 59 K HN 0.061 nan 8.250 nan 0.000 0.449 60 E N 1.210 121.413 120.200 0.004 0.000 2.373 60 E HA 0.085 4.435 4.350 -0.000 0.000 0.267 60 E C -0.121 176.482 176.600 0.005 0.000 1.032 60 E CA -0.043 56.362 56.400 0.010 0.000 0.889 60 E CB 0.550 30.256 29.700 0.011 0.000 0.984 60 E HN 0.420 nan 8.360 nan 0.000 0.425 61 M N 2.074 121.677 119.600 0.005 0.000 2.217 61 M HA 0.024 4.504 4.480 -0.000 0.000 0.354 61 M C 1.740 178.037 176.300 -0.006 0.000 1.225 61 M CA 0.359 55.656 55.300 -0.004 0.000 1.137 61 M CB 0.622 33.215 32.600 -0.011 0.000 1.576 61 M HN 0.857 nan 8.290 nan 0.000 0.461 62 H N 3.948 123.011 119.070 -0.011 0.000 2.261 62 H HA 0.053 4.609 4.556 -0.000 0.000 0.301 62 H C -1.484 173.841 175.328 -0.005 0.000 1.067 62 H CA 1.037 57.080 56.048 -0.008 0.000 1.297 62 H CB -2.273 27.484 29.762 -0.010 0.000 1.377 62 H HN 0.544 nan 8.280 nan 0.000 0.492 63 P HA 0.325 nan 4.420 nan 0.000 0.297 63 P C 0.325 177.600 177.300 -0.042 0.000 1.319 63 P CA -0.640 62.449 63.100 -0.019 0.000 0.810 63 P CB 1.859 33.517 31.700 -0.071 0.000 0.947 64 R N 1.980 122.512 120.500 0.055 0.000 2.094 64 R HA -0.170 4.170 4.340 -0.000 0.000 0.239 64 R C 1.952 178.286 176.300 0.055 0.000 1.137 64 R CA 1.875 58.013 56.100 0.064 0.000 0.943 64 R CB -1.188 29.169 30.300 0.095 0.000 0.850 64 R HN 0.734 nan 8.270 nan 0.000 0.433 65 H N -0.183 118.893 119.070 0.009 0.000 2.561 65 H HA 0.023 4.579 4.556 -0.000 0.000 0.278 65 H C 1.796 177.130 175.328 0.010 0.000 1.014 65 H CA 0.577 56.630 56.048 0.009 0.000 1.211 65 H CB -0.448 29.318 29.762 0.007 0.000 1.365 65 H HN 0.186 nan 8.280 nan 0.000 0.594 66 L N 1.570 122.589 121.223 -0.340 0.000 2.492 66 L HA 0.025 4.365 4.340 -0.000 0.000 0.223 66 L C 0.959 177.775 176.870 -0.089 0.000 1.132 66 L CA 0.213 54.916 54.840 -0.230 0.000 0.850 66 L CB -0.010 41.898 42.059 -0.252 0.000 0.966 66 L HN 0.230 nan 8.230 nan 0.000 0.454 67 S N -0.028 115.641 115.700 -0.051 0.000 2.652 67 S HA 0.571 5.041 4.470 -0.000 0.000 0.270 67 S C -0.436 174.167 174.600 0.005 0.000 1.243 67 S CA -0.704 57.488 58.200 -0.013 0.000 0.999 67 S CB 1.583 64.784 63.200 0.001 0.000 0.973 67 S HN 0.070 nan 8.310 nan 0.000 0.544 68 L N 1.708 122.939 121.223 0.013 0.000 2.329 68 L HA 0.440 4.780 4.340 -0.000 0.000 0.279 68 L C -1.494 175.389 176.870 0.023 0.000 1.014 68 L CA -2.358 52.493 54.840 0.018 0.000 0.814 68 L CB 2.154 44.222 42.059 0.016 0.000 1.257 68 L HN 0.522 nan 8.230 nan 0.000 0.424 69 P HA -0.126 nan 4.420 nan 0.000 0.223 69 P C 0.187 177.498 177.300 0.018 0.000 1.151 69 P CA 1.127 64.240 63.100 0.020 0.000 0.787 69 P CB 0.271 31.981 31.700 0.018 0.000 0.788 70 D N -1.055 119.355 120.400 0.015 0.000 2.500 70 D HA 0.038 4.678 4.640 -0.000 0.000 0.218 70 D C 0.748 177.054 176.300 0.010 0.000 1.140 70 D CA 0.025 54.030 54.000 0.009 0.000 0.830 70 D CB 0.321 41.123 40.800 0.004 0.000 1.055 70 D HN 0.276 nan 8.370 nan 0.000 0.512 71 R N -0.734 119.780 120.500 0.023 0.000 2.752 71 R HA 0.767 5.107 4.340 -0.000 0.000 0.271 71 R C -1.134 175.200 176.300 0.057 0.000 1.026 71 R CA -1.019 55.102 56.100 0.035 0.000 0.901 71 R CB 0.953 31.268 30.300 0.025 0.000 1.243 71 R HN -0.083 nan 8.270 nan 0.000 0.463 72 A N 1.147 124.019 122.820 0.088 0.000 2.351 72 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 72 A C -0.186 177.426 177.584 0.047 0.000 1.087 72 A CA -0.620 51.471 52.037 0.091 0.000 0.798 72 A CB 0.743 19.830 19.000 0.145 0.000 1.033 72 A HN 0.389 nan 8.150 nan 0.000 0.488 73 V N 3.255 123.185 119.914 0.027 0.000 2.432 73 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 73 V C 0.177 176.267 176.094 -0.007 0.000 1.043 73 V CA -0.170 62.133 62.300 0.006 0.000 0.925 73 V CB 0.964 32.784 31.823 -0.005 0.000 0.985 73 V HN 0.689 nan 8.190 nan 0.000 0.466 74 L N 6.063 127.277 121.223 -0.014 0.000 2.305 74 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 74 L C 0.394 177.231 176.870 -0.056 0.000 1.085 74 L CA -0.230 54.587 54.840 -0.038 0.000 0.813 74 L CB 0.786 42.827 42.059 -0.031 0.000 1.157 74 L HN 0.553 nan 8.230 nan 0.000 0.436 75 R N 2.730 123.171 120.500 -0.099 0.000 2.312 75 R HA 0.479 4.819 4.340 -0.000 0.000 0.310 75 R C -1.248 174.913 176.300 -0.232 0.000 1.064 75 R CA -0.351 55.675 56.100 -0.122 0.000 0.983 75 R CB 1.484 31.724 30.300 -0.099 0.000 1.139 75 R HN 0.332 nan 8.270 nan 0.000 0.536 76 V N 3.425 123.253 119.914 -0.142 0.000 2.459 76 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 76 V C 0.057 176.128 176.094 -0.039 0.000 1.029 76 V CA -0.797 61.419 62.300 -0.140 0.000 0.874 76 V CB 1.800 33.584 31.823 -0.065 0.000 0.985 76 V HN 0.574 nan 8.190 nan 0.000 0.438 77 R N 2.893 123.396 120.500 0.005 0.000 2.534 77 R HA 0.451 4.791 4.340 -0.000 0.000 0.301 77 R C -1.998 174.432 176.300 0.217 0.000 0.961 77 R CA -0.671 55.534 56.100 0.175 0.000 0.871 77 R CB 1.963 32.475 30.300 0.354 0.000 1.170 77 R HN 0.785 nan 8.270 nan 0.000 0.446 78 Y N 4.528 124.889 120.300 0.101 0.000 2.334 78 Y HA 0.354 4.904 4.550 0.000 0.000 0.336 78 Y C -1.277 174.713 175.900 0.150 0.000 0.960 78 Y CA -0.451 57.704 58.100 0.093 0.000 1.164 78 Y CB 0.756 39.240 38.460 0.040 0.000 1.155 78 Y HN 0.565 nan 8.280 nan 0.000 0.478 79 H N 7.197 126.052 119.070 -0.359 0.000 2.806 79 H HA 0.479 5.035 4.556 0.000 0.000 0.367 79 H C -1.545 173.537 175.328 -0.411 0.000 1.136 79 H CA -1.014 54.884 56.048 -0.251 0.000 1.178 79 H CB 1.770 31.474 29.762 -0.098 0.000 1.718 79 H HN 0.814 nan 8.280 nan 0.000 0.540 80 M N 3.244 122.357 119.600 -0.813 0.000 2.227 80 M HA 0.168 4.648 4.480 -0.000 0.000 0.335 80 M C 0.381 176.260 176.300 -0.702 0.000 1.053 80 M CA -0.967 53.965 55.300 -0.612 0.000 0.973 80 M CB 1.808 34.186 32.600 -0.370 0.000 1.623 80 M HN 0.633 nan 8.290 nan 0.000 0.434 81 T N -0.103 114.131 114.554 -0.533 0.000 2.932 81 T HA 0.162 4.512 4.350 -0.000 0.000 0.312 81 T C -2.101 172.242 174.700 -0.595 0.000 1.071 81 T CA -1.193 60.537 62.100 -0.616 0.000 1.128 81 T CB 0.299 68.546 68.868 -1.035 0.000 0.984 81 T HN 0.405 nan 8.240 nan 0.000 0.549 82 P HA 0.009 nan 4.420 nan 0.000 0.221 82 P C 0.705 177.936 177.300 -0.114 0.000 1.145 82 P CA 0.769 63.758 63.100 -0.185 0.000 0.795 82 P CB -0.192 31.503 31.700 -0.009 0.000 0.775 83 F N -2.429 117.509 119.950 -0.021 0.000 2.641 83 F HA 0.361 4.888 4.527 -0.000 0.000 0.302 83 F C 1.492 177.282 175.800 -0.017 0.000 1.098 83 F CA -0.156 57.836 58.000 -0.014 0.000 1.318 83 F CB -1.299 37.698 39.000 -0.006 0.000 1.035 83 F HN -0.171 nan 8.300 nan 0.000 0.551 84 S N -0.934 114.646 115.700 -0.200 0.000 2.501 84 S HA 0.069 4.539 4.470 -0.000 0.000 0.220 84 S C 0.905 175.483 174.600 -0.037 0.000 0.997 84 S CA 0.493 58.627 58.200 -0.110 0.000 0.919 84 S CB -1.012 62.059 63.200 -0.216 0.000 0.778 84 S HN 0.413 nan 8.310 nan 0.000 0.523 85 T N -0.414 114.119 114.554 -0.035 0.000 2.910 85 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 85 T C 0.007 174.718 174.700 0.018 0.000 0.989 85 T CA -0.577 61.515 62.100 -0.012 0.000 0.968 85 T CB 0.801 69.652 68.868 -0.029 0.000 1.135 85 T HN -0.132 nan 8.240 nan 0.000 0.562 86 D N 0.205 120.615 120.400 0.016 0.000 2.137 86 D HA 0.037 4.677 4.640 -0.000 0.000 0.202 86 D C 0.449 176.765 176.300 0.026 0.000 0.970 86 D CA 1.086 55.102 54.000 0.026 0.000 0.837 86 D CB 0.087 40.902 40.800 0.024 0.000 0.981 86 D HN 0.639 nan 8.370 nan 0.000 0.475 87 E N 0.915 121.125 120.200 0.016 0.000 2.197 87 E HA 0.239 4.589 4.350 -0.000 0.000 0.281 87 E C -0.177 176.431 176.600 0.014 0.000 0.995 87 E CA -0.830 55.580 56.400 0.016 0.000 0.808 87 E CB 1.710 31.416 29.700 0.010 0.000 1.093 87 E HN -0.109 nan 8.360 nan 0.000 0.394 88 R N 2.681 123.195 120.500 0.024 0.000 2.486 88 R HA -0.127 4.213 4.340 -0.000 0.000 0.304 88 R C -0.649 175.653 176.300 0.003 0.000 0.913 88 R CA 0.497 56.612 56.100 0.026 0.000 1.124 88 R CB 0.134 30.456 30.300 0.037 0.000 0.891 88 R HN 0.083 nan 8.270 nan 0.000 0.410 89 K N 3.681 124.069 120.400 -0.020 0.000 2.185 89 K HA 0.209 4.529 4.320 -0.000 0.000 0.269 89 K C -0.690 175.892 176.600 -0.031 0.000 0.987 89 K CA -0.690 55.574 56.287 -0.038 0.000 0.865 89 K CB 0.948 33.403 32.500 -0.076 0.000 1.090 89 K HN 0.625 nan 8.250 nan 0.000 0.450 90 N N 5.298 123.991 118.700 -0.011 0.000 2.411 90 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 90 N C -1.716 173.806 175.510 0.020 0.000 1.266 90 N CA -1.075 51.980 53.050 0.009 0.000 0.889 90 N CB 0.876 39.373 38.487 0.017 0.000 1.069 90 N HN 0.441 nan 8.380 nan 0.000 0.476 91 P HA -0.025 nan 4.420 nan 0.000 0.230 91 P C -0.180 177.261 177.300 0.235 0.000 1.158 91 P CA 0.376 63.565 63.100 0.149 0.000 0.769 91 P CB 0.082 31.858 31.700 0.127 0.000 0.807 92 A N 1.773 124.663 122.820 0.117 0.000 2.488 92 A HA 0.354 4.674 4.320 -0.000 0.000 0.249 92 A C -2.111 175.546 177.584 0.121 0.000 1.083 92 A CA -1.174 50.919 52.037 0.093 0.000 0.768 92 A CB -1.013 18.017 19.000 0.050 0.000 1.017 92 A HN 0.050 nan 8.150 nan 0.000 0.496 93 P HA 0.057 nan 4.420 nan 0.000 0.261 93 P C 0.186 177.540 177.300 0.090 0.000 1.183 93 P CA 0.436 63.624 63.100 0.147 0.000 0.761 93 P CB 0.535 32.303 31.700 0.114 0.000 0.785 94 S N 3.374 119.124 115.700 0.084 0.000 2.681 94 S HA 0.327 4.797 4.470 -0.000 0.000 0.270 94 S C 1.240 175.866 174.600 0.043 0.000 1.209 94 S CA -0.698 57.531 58.200 0.049 0.000 0.988 94 S CB 1.131 64.351 63.200 0.034 0.000 1.006 94 S HN 0.307 nan 8.310 nan 0.000 0.558 95 R N 0.057 120.570 120.500 0.022 0.000 2.115 95 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 95 R C 2.527 178.827 176.300 0.000 0.000 1.111 95 R CA 1.278 57.385 56.100 0.011 0.000 0.976 95 R CB -0.371 29.929 30.300 0.001 0.000 0.870 95 R HN 0.695 nan 8.270 nan 0.000 0.445 96 R N 1.528 122.027 120.500 -0.002 0.000 2.081 96 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 96 R C 1.623 177.902 176.300 -0.035 0.000 1.131 96 R CA 1.618 57.701 56.100 -0.027 0.000 0.960 96 R CB 0.092 30.380 30.300 -0.021 0.000 0.856 96 R HN 0.277 nan 8.270 nan 0.000 0.436 97 E N -0.127 120.104 120.200 0.051 0.000 2.152 97 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 97 E C 1.945 178.605 176.600 0.101 0.000 0.983 97 E CA 1.056 57.548 56.400 0.153 0.000 0.818 97 E CB 0.039 29.898 29.700 0.265 0.000 0.758 97 E HN 0.397 nan 8.360 nan 0.000 0.467 98 I N 1.207 121.813 120.570 0.060 0.000 2.252 98 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 98 I C 2.624 178.743 176.117 0.003 0.000 1.102 98 I CA 1.016 62.341 61.300 0.042 0.000 1.385 98 I CB -0.120 37.900 38.000 0.033 0.000 1.064 98 I HN 0.121 nan 8.210 nan 0.000 0.414 99 E N 1.381 121.565 120.200 -0.027 0.000 2.031 99 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 99 E C 2.383 178.927 176.600 -0.092 0.000 0.994 99 E CA 1.244 57.612 56.400 -0.053 0.000 0.800 99 E CB -0.008 29.655 29.700 -0.062 0.000 0.752 99 E HN 0.445 nan 8.360 nan 0.000 0.447 100 L N 0.642 121.760 121.223 -0.174 0.000 2.131 100 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 100 L C 2.644 179.413 176.870 -0.167 0.000 1.092 100 L CA 0.851 55.514 54.840 -0.294 0.000 0.759 100 L CB -0.290 41.323 42.059 -0.743 0.000 0.903 100 L HN 0.112 nan 8.230 nan 0.000 0.435 101 S N -0.289 115.383 115.700 -0.047 0.000 2.368 101 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 101 S C 1.967 176.571 174.600 0.006 0.000 1.030 101 S CA 1.352 59.578 58.200 0.044 0.000 0.999 101 S CB -0.127 63.131 63.200 0.097 0.000 0.844 101 S HN 0.342 nan 8.310 nan 0.000 0.459 102 K N 1.156 121.549 120.400 -0.011 0.000 2.026 102 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 102 K C 1.949 178.536 176.600 -0.023 0.000 1.048 102 K CA 1.338 57.616 56.287 -0.014 0.000 0.929 102 K CB -0.248 32.243 32.500 -0.014 0.000 0.713 102 K HN 0.186 nan 8.250 nan 0.000 0.439 103 V N 1.691 121.581 119.914 -0.041 0.000 2.407 103 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 103 V C 2.270 178.343 176.094 -0.035 0.000 1.055 103 V CA 1.660 63.935 62.300 -0.042 0.000 1.049 103 V CB -0.354 31.430 31.823 -0.065 0.000 0.662 103 V HN 0.319 nan 8.190 nan 0.000 0.455 104 I N -0.478 120.069 120.570 -0.039 0.000 2.286 104 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 104 I C 2.739 178.848 176.117 -0.013 0.000 1.104 104 I CA 1.373 62.661 61.300 -0.021 0.000 1.397 104 I CB -0.449 37.554 38.000 0.005 0.000 1.072 104 I HN 0.201 nan 8.210 nan 0.000 0.417 105 R N 1.428 121.921 120.500 -0.012 0.000 2.083 105 R HA -0.211 4.129 4.340 -0.000 0.000 0.237 105 R C 2.081 178.374 176.300 -0.011 0.000 1.137 105 R CA 1.890 57.981 56.100 -0.014 0.000 0.951 105 R CB -0.171 30.120 30.300 -0.015 0.000 0.851 105 R HN 0.405 nan 8.270 nan 0.000 0.434 106 E N -0.170 120.025 120.200 -0.009 0.000 2.110 106 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 106 E C 1.959 178.559 176.600 -0.000 0.000 0.988 106 E CA 0.955 57.352 56.400 -0.004 0.000 0.804 106 E CB -0.095 29.603 29.700 -0.003 0.000 0.745 106 E HN 0.471 nan 8.360 nan 0.000 0.458 107 A N 1.286 124.105 122.820 -0.003 0.000 1.908 107 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 107 A C 2.158 179.742 177.584 -0.000 0.000 1.181 107 A CA 1.243 53.279 52.037 -0.001 0.000 0.627 107 A CB -0.577 18.417 19.000 -0.009 0.000 0.818 107 A HN 0.149 nan 8.150 nan 0.000 0.445 108 L N -0.650 120.570 121.223 -0.004 0.000 2.341 108 L HA -0.048 4.292 4.340 -0.000 0.000 0.214 108 L C 2.264 179.136 176.870 0.004 0.000 1.115 108 L CA 0.450 55.289 54.840 -0.002 0.000 0.820 108 L CB -0.351 41.703 42.059 -0.009 0.000 0.944 108 L HN 0.335 nan 8.230 nan 0.000 0.452 109 E N 0.216 120.418 120.200 0.003 0.000 2.204 109 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 109 E C 2.167 178.774 176.600 0.011 0.000 0.990 109 E CA 1.623 58.027 56.400 0.007 0.000 0.821 109 E CB -0.034 29.668 29.700 0.004 0.000 0.750 109 E HN 0.550 nan 8.360 nan 0.000 0.477 110 S N -0.858 114.849 115.700 0.011 0.000 2.535 110 S HA 0.330 4.800 4.470 -0.000 0.000 0.214 110 S C 1.717 176.325 174.600 0.014 0.000 0.980 110 S CA 0.305 58.512 58.200 0.012 0.000 0.907 110 S CB 0.733 63.940 63.200 0.011 0.000 0.790 110 S HN 0.207 nan 8.310 nan 0.000 0.510 111 A N 1.350 124.180 122.820 0.016 0.000 1.963 111 A HA 0.536 4.856 4.320 -0.000 0.000 0.207 111 A C 0.774 178.376 177.584 0.030 0.000 1.243 111 A CA 0.209 52.259 52.037 0.021 0.000 0.728 111 A CB -0.284 18.728 19.000 0.020 0.000 0.895 111 A HN 0.354 nan 8.150 nan 0.000 0.467 112 V N 2.182 122.116 119.914 0.033 0.000 2.521 112 V HA 0.110 4.230 4.120 -0.000 0.000 0.286 112 V C 0.099 176.226 176.094 0.056 0.000 1.034 112 V CA 0.040 62.370 62.300 0.050 0.000 1.045 112 V CB 0.639 32.490 31.823 0.047 0.000 0.974 112 V HN 0.411 nan 8.190 nan 0.000 0.480 113 L N 6.280 127.544 121.223 0.069 0.000 2.415 113 L HA 0.068 4.407 4.340 -0.000 0.000 0.269 113 L C 1.334 178.246 176.870 0.070 0.000 1.244 113 L CA -0.160 54.707 54.840 0.045 0.000 1.113 113 L CB 0.150 42.219 42.059 0.018 0.000 1.352 113 L HN 0.781 nan 8.230 nan 0.000 0.433 114 V N -1.431 118.524 119.914 0.069 0.000 3.041 114 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 114 V C 1.720 177.845 176.094 0.052 0.000 1.105 114 V CA 0.864 63.226 62.300 0.103 0.000 1.125 114 V CB -0.473 31.395 31.823 0.074 0.000 0.730 114 V HN 0.644 nan 8.190 nan 0.000 0.479 115 E N 1.182 121.376 120.200 -0.010 0.000 2.338 115 E HA -0.041 4.309 4.350 -0.000 0.000 0.197 115 E C 1.718 178.243 176.600 -0.126 0.000 1.007 115 E CA 0.698 57.071 56.400 -0.045 0.000 0.849 115 E CB -0.490 29.184 29.700 -0.043 0.000 0.774 115 E HN 0.477 nan 8.360 nan 0.000 0.506 116 L N -0.707 120.364 121.223 -0.253 0.000 2.291 116 L HA 0.031 4.371 4.340 -0.000 0.000 0.214 116 L C 0.219 176.620 176.870 -0.781 0.000 1.120 116 L CA 1.139 55.627 54.840 -0.587 0.000 0.799 116 L CB -0.017 41.514 42.059 -0.879 0.000 0.925 116 L HN 0.077 nan 8.230 nan 0.000 0.446 117 F N 0.280 120.233 119.950 0.004 0.000 2.531 117 F HA 0.364 4.892 4.527 0.000 0.000 0.333 117 F C -2.111 173.691 175.800 0.004 0.000 1.292 117 F CA -2.391 55.612 58.000 0.005 0.000 1.184 117 F CB 0.006 39.010 39.000 0.006 0.000 1.426 117 F HN -0.137 nan 8.300 nan 0.000 0.559 118 P HA 0.027 nan 4.420 nan 0.000 0.269 118 P C 0.473 177.820 177.300 0.078 0.000 1.215 118 P CA 0.178 63.319 63.100 0.069 0.000 0.780 118 P CB 0.801 32.520 31.700 0.032 0.000 0.898 119 R N -2.457 118.077 120.500 0.057 0.000 3.994 119 R HA -0.119 4.221 4.340 -0.000 0.000 0.403 119 R C 0.721 177.050 176.300 0.048 0.000 1.126 119 R CA 1.633 57.761 56.100 0.046 0.000 1.143 119 R CB -2.922 27.403 30.300 0.041 0.000 1.695 119 R HN 0.802 nan 8.270 nan 0.000 0.555 120 T N -2.834 111.759 114.554 0.066 0.000 2.937 120 T HA 0.830 5.180 4.350 -0.000 0.000 0.283 120 T C -0.040 174.677 174.700 0.028 0.000 1.012 120 T CA -0.173 61.957 62.100 0.049 0.000 0.997 120 T CB 2.646 71.552 68.868 0.063 0.000 1.136 120 T HN 0.327 nan 8.240 nan 0.000 0.551 121 A N 0.964 123.786 122.820 0.004 0.000 2.356 121 A HA 0.743 5.063 4.320 -0.000 0.000 0.310 121 A C -0.642 176.927 177.584 -0.025 0.000 1.075 121 A CA -0.979 51.054 52.037 -0.006 0.000 0.746 121 A CB 0.640 19.638 19.000 -0.004 0.000 1.221 121 A HN 0.862 nan 8.150 nan 0.000 0.443 122 I N 2.440 122.989 120.570 -0.036 0.000 2.355 122 I HA 0.267 4.437 4.170 -0.000 0.000 0.288 122 I C -1.054 175.015 176.117 -0.082 0.000 0.999 122 I CA -0.549 60.717 61.300 -0.056 0.000 1.163 122 I CB 1.754 39.714 38.000 -0.066 0.000 1.316 122 I HN 0.522 nan 8.210 nan 0.000 0.454 123 D N 6.073 126.429 120.400 -0.073 0.000 2.198 123 D HA 0.461 5.101 4.640 -0.000 0.000 0.245 123 D C -0.627 175.467 176.300 -0.344 0.000 1.079 123 D CA -0.044 53.816 54.000 -0.234 0.000 0.854 123 D CB 2.303 43.069 40.800 -0.058 0.000 1.148 123 D HN 0.043 nan 8.370 nan 0.000 0.456 124 V N 3.229 122.779 119.914 -0.606 0.000 2.462 124 V HA 0.375 4.495 4.120 -0.000 0.000 0.288 124 V C -0.896 174.895 176.094 -0.505 0.000 1.020 124 V CA -0.782 61.279 62.300 -0.398 0.000 0.857 124 V CB 0.340 32.046 31.823 -0.196 0.000 1.013 124 V HN 0.354 nan 8.190 nan 0.000 0.431 125 F N 1.969 121.952 119.950 0.055 0.000 2.444 125 F HA 0.721 5.249 4.527 0.000 0.000 0.342 125 F C 0.674 176.491 175.800 0.029 0.000 1.121 125 F CA -0.502 57.529 58.000 0.051 0.000 0.997 125 F CB 2.266 41.309 39.000 0.071 0.000 1.130 125 F HN 0.327 nan 8.300 nan 0.000 0.454 126 T N 2.310 116.973 114.554 0.182 0.000 2.841 126 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 126 T C -0.813 173.894 174.700 0.012 0.000 1.000 126 T CA -0.979 61.167 62.100 0.076 0.000 0.977 126 T CB 1.916 70.807 68.868 0.038 0.000 0.979 126 T HN 0.318 nan 8.240 nan 0.000 0.446 127 E N 1.887 122.078 120.200 -0.016 0.000 2.199 127 E HA 0.405 4.755 4.350 -0.000 0.000 0.265 127 E C -0.847 175.677 176.600 -0.127 0.000 0.882 127 E CA -0.819 55.538 56.400 -0.072 0.000 0.759 127 E CB 2.334 32.031 29.700 -0.005 0.000 1.148 127 E HN 0.412 nan 8.360 nan 0.000 0.412 128 I N 3.656 124.081 120.570 -0.242 0.000 2.337 128 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 128 I C 1.323 177.339 176.117 -0.168 0.000 1.046 128 I CA 0.354 61.537 61.300 -0.194 0.000 1.324 128 I CB 0.476 38.328 38.000 -0.247 0.000 1.409 128 I HN 0.489 nan 8.210 nan 0.000 0.494 129 L N 5.021 126.200 121.223 -0.072 0.000 2.408 129 L HA 0.239 4.579 4.340 -0.000 0.000 0.215 129 L C 0.361 177.244 176.870 0.021 0.000 1.081 129 L CA 0.337 55.166 54.840 -0.019 0.000 0.840 129 L CB -0.163 41.939 42.059 0.071 0.000 1.002 129 L HN 0.544 nan 8.230 nan 0.000 0.468 130 Q N 0.141 119.948 119.800 0.012 0.000 2.275 130 Q HA 0.585 4.925 4.340 -0.000 0.000 0.258 130 Q C -1.174 174.835 176.000 0.015 0.000 0.960 130 Q CA -0.294 55.527 55.803 0.029 0.000 0.801 130 Q CB 2.740 31.510 28.738 0.053 0.000 1.302 130 Q HN 0.164 nan 8.270 nan 0.000 0.433 131 A N 2.090 124.913 122.820 0.005 0.000 2.276 131 A HA 0.575 4.895 4.320 -0.000 0.000 0.316 131 A C -0.547 177.050 177.584 0.022 0.000 1.229 131 A CA -0.236 51.808 52.037 0.011 0.000 0.851 131 A CB 0.587 19.583 19.000 -0.006 0.000 1.165 131 A HN 0.746 nan 8.150 nan 0.000 0.513 132 D N 0.969 121.387 120.400 0.031 0.000 3.216 132 D HA 0.473 5.113 4.640 -0.000 0.000 0.348 132 D C -0.178 176.141 176.300 0.031 0.000 1.407 132 D CA 1.137 55.155 54.000 0.031 0.000 0.744 132 D CB 0.323 41.145 40.800 0.037 0.000 1.264 132 D HN 1.457 nan 8.370 nan 0.000 0.543 133 A N -0.510 122.325 122.820 0.025 0.000 2.435 133 A HA 0.340 4.660 4.320 -0.000 0.000 0.686 133 A C 1.363 178.964 177.584 0.029 0.000 0.138 133 A CA 0.822 52.871 52.037 0.020 0.000 0.025 133 A CB -1.167 17.840 19.000 0.012 0.000 3.974 133 A HN 1.414 nan 8.150 nan 0.000 0.548 134 G N 0.558 109.370 108.800 0.019 0.000 2.157 134 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.239 134 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.239 134 G C 1.340 176.260 174.900 0.032 0.000 0.982 134 G CA 1.248 46.359 45.100 0.017 0.000 0.650 134 G HN 2.112 nan 8.290 nan 0.000 0.527 135 S N 0.510 116.248 115.700 0.063 0.000 2.365 135 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 135 S C 2.409 177.114 174.600 0.175 0.000 1.039 135 S CA 1.954 60.229 58.200 0.124 0.000 1.033 135 S CB -0.310 62.998 63.200 0.180 0.000 0.887 135 S HN 0.945 nan 8.310 nan 0.000 0.447 136 R N 1.181 121.746 120.500 0.109 0.000 2.127 136 R HA -0.039 4.301 4.340 -0.000 0.000 0.238 136 R C 1.940 178.240 176.300 -0.001 0.000 1.134 136 R CA 1.397 57.512 56.100 0.025 0.000 0.975 136 R CB -0.612 29.596 30.300 -0.152 0.000 0.865 136 R HN 0.347 nan 8.270 nan 0.000 0.447 137 L N 0.702 121.904 121.223 -0.035 0.000 2.127 137 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 137 L C 2.527 179.290 176.870 -0.179 0.000 1.080 137 L CA 0.356 55.140 54.840 -0.093 0.000 0.768 137 L CB -0.163 41.845 42.059 -0.085 0.000 0.924 137 L HN -0.031 nan 8.230 nan 0.000 0.444 138 V N -0.783 119.048 119.914 -0.139 0.000 2.332 138 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 138 V C 2.730 178.709 176.094 -0.190 0.000 1.055 138 V CA 2.129 64.294 62.300 -0.225 0.000 1.038 138 V CB -0.492 31.354 31.823 0.039 0.000 0.651 138 V HN 0.513 nan 8.190 nan 0.000 0.450 139 S N -0.137 115.545 115.700 -0.031 0.000 2.368 139 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 139 S C 1.962 176.551 174.600 -0.019 0.000 1.030 139 S CA 1.915 60.129 58.200 0.023 0.000 0.999 139 S CB -0.352 62.951 63.200 0.171 0.000 0.844 139 S HN 0.436 nan 8.310 nan 0.000 0.459 140 L N 1.162 122.357 121.223 -0.047 0.000 2.093 140 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 140 L C 2.288 179.090 176.870 -0.114 0.000 1.085 140 L CA 1.857 56.660 54.840 -0.062 0.000 0.755 140 L CB -0.623 41.398 42.059 -0.063 0.000 0.904 140 L HN 0.392 nan 8.230 nan 0.000 0.435 141 M N -1.176 118.276 119.600 -0.247 0.000 2.200 141 M HA -0.084 4.396 4.480 -0.000 0.000 0.265 141 M C 2.271 178.470 176.300 -0.167 0.000 1.066 141 M CA 1.437 56.544 55.300 -0.321 0.000 1.127 141 M CB -0.443 31.677 32.600 -0.799 0.000 1.379 141 M HN 0.425 nan 8.290 nan 0.000 0.420 142 A N 0.510 123.248 122.820 -0.136 0.000 1.933 142 A HA -0.061 4.258 4.320 -0.000 0.000 0.218 142 A C 2.345 179.945 177.584 0.026 0.000 1.175 142 A CA 1.879 53.943 52.037 0.045 0.000 0.628 142 A CB -0.848 18.200 19.000 0.079 0.000 0.814 142 A HN 0.486 nan 8.150 nan 0.000 0.444 143 A N -0.809 122.008 122.820 -0.006 0.000 1.877 143 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 143 A C 2.494 180.075 177.584 -0.004 0.000 1.186 143 A CA 2.178 54.211 52.037 -0.008 0.000 0.620 143 A CB -1.060 17.931 19.000 -0.015 0.000 0.822 143 A HN 0.562 nan 8.150 nan 0.000 0.443 144 S N -0.513 115.185 115.700 -0.004 0.000 2.359 144 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 144 S C 1.937 176.558 174.600 0.034 0.000 1.035 144 S CA 1.607 59.816 58.200 0.016 0.000 1.018 144 S CB -0.494 62.718 63.200 0.020 0.000 0.876 144 S HN 0.469 nan 8.310 nan 0.000 0.448 145 L N 0.907 122.161 121.223 0.051 0.000 2.093 145 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 145 L C 2.911 179.804 176.870 0.039 0.000 1.085 145 L CA 1.108 55.988 54.840 0.066 0.000 0.755 145 L CB -0.638 41.491 42.059 0.117 0.000 0.904 145 L HN 0.398 nan 8.230 nan 0.000 0.435 146 A N 0.177 123.012 122.820 0.025 0.000 1.902 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 146 A C 2.252 179.824 177.584 -0.019 0.000 1.181 146 A CA 1.413 53.448 52.037 -0.003 0.000 0.623 146 A CB -0.713 18.279 19.000 -0.015 0.000 0.818 146 A HN 0.334 nan 8.150 nan 0.000 0.443 147 L N -0.715 120.500 121.223 -0.013 0.000 2.042 147 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 147 L C 3.078 179.949 176.870 0.000 0.000 1.076 147 L CA 1.147 55.978 54.840 -0.015 0.000 0.749 147 L CB -0.467 41.590 42.059 -0.005 0.000 0.893 147 L HN 0.440 nan 8.230 nan 0.000 0.432 148 A N -0.409 122.420 122.820 0.015 0.000 1.898 148 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 148 A C 1.969 179.559 177.584 0.011 0.000 1.181 148 A CA 1.999 54.049 52.037 0.021 0.000 0.620 148 A CB -0.616 18.403 19.000 0.032 0.000 0.819 148 A HN 0.421 nan 8.150 nan 0.000 0.442 149 D N -0.503 119.899 120.400 0.004 0.000 2.310 149 D HA 0.085 4.725 4.640 -0.000 0.000 0.212 149 D C 1.535 177.823 176.300 -0.020 0.000 0.965 149 D CA 1.078 55.074 54.000 -0.006 0.000 0.879 149 D CB -0.071 40.725 40.800 -0.007 0.000 0.921 149 D HN 0.350 nan 8.370 nan 0.000 0.510 150 A N -0.980 121.824 122.820 -0.028 0.000 2.308 150 A HA 0.499 4.819 4.320 -0.000 0.000 0.217 150 A C 1.794 179.363 177.584 -0.025 0.000 1.216 150 A CA 0.636 52.648 52.037 -0.042 0.000 0.864 150 A CB -0.263 18.696 19.000 -0.069 0.000 0.902 150 A HN 0.310 nan 8.150 nan 0.000 0.499 151 G N -0.291 108.507 108.800 -0.003 0.000 2.168 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 151 G C 0.076 174.998 174.900 0.037 0.000 0.997 151 G CA 0.447 45.557 45.100 0.017 0.000 0.708 151 G HN 0.504 nan 8.290 nan 0.000 0.520 152 I N 1.720 122.306 120.570 0.026 0.000 2.379 152 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 152 I C -1.628 174.553 176.117 0.106 0.000 1.063 152 I CA -2.104 59.236 61.300 0.065 0.000 1.351 152 I CB 0.958 38.960 38.000 0.004 0.000 1.410 152 I HN -0.125 nan 8.210 nan 0.000 0.505 153 P HA 0.150 nan 4.420 nan 0.000 0.264 153 P C -0.731 176.626 177.300 0.095 0.000 1.183 153 P CA 0.382 63.551 63.100 0.114 0.000 0.763 153 P CB 0.482 32.248 31.700 0.110 0.000 0.807 154 M N 1.725 121.365 119.600 0.066 0.000 2.520 154 M HA 0.330 4.810 4.480 -0.000 0.000 0.283 154 M C 1.159 177.488 176.300 0.048 0.000 1.237 154 M CA -0.718 54.616 55.300 0.056 0.000 0.885 154 M CB 2.839 35.472 32.600 0.055 0.000 1.727 154 M HN 0.168 nan 8.290 nan 0.000 0.468 155 R N 0.390 120.913 120.500 0.039 0.000 2.096 155 R HA -0.053 4.287 4.340 -0.000 0.000 0.235 155 R C -0.156 176.171 176.300 0.046 0.000 1.127 155 R CA 1.416 57.536 56.100 0.034 0.000 0.968 155 R CB 0.200 30.513 30.300 0.023 0.000 0.861 155 R HN 0.610 nan 8.270 nan 0.000 0.440 156 D N -2.756 117.677 120.400 0.056 0.000 2.742 156 D HA 0.155 4.795 4.640 -0.000 0.000 0.262 156 D C -1.258 175.102 176.300 0.100 0.000 1.240 156 D CA -0.551 53.501 54.000 0.087 0.000 0.752 156 D CB 0.653 41.483 40.800 0.049 0.000 1.290 156 D HN -0.171 nan 8.370 nan 0.000 0.420 157 L N 0.861 122.195 121.223 0.184 0.000 2.472 157 L HA 0.447 4.787 4.340 -0.000 0.000 0.260 157 L C 0.315 177.255 176.870 0.117 0.000 1.209 157 L CA -0.463 54.486 54.840 0.181 0.000 0.817 157 L CB 0.396 42.623 42.059 0.279 0.000 1.106 157 L HN 0.343 nan 8.230 nan 0.000 0.479 158 I N 1.397 122.013 120.570 0.077 0.000 2.355 158 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 158 I C -0.084 176.051 176.117 0.030 0.000 0.999 158 I CA -0.190 61.122 61.300 0.019 0.000 1.163 158 I CB 1.619 39.616 38.000 -0.006 0.000 1.316 158 I HN 0.584 nan 8.210 nan 0.000 0.454 159 A N 4.791 127.622 122.820 0.019 0.000 2.337 159 A HA 0.939 5.258 4.320 -0.000 0.000 0.329 159 A C -0.119 177.454 177.584 -0.018 0.000 1.146 159 A CA -0.495 51.566 52.037 0.039 0.000 0.800 159 A CB 1.389 20.463 19.000 0.125 0.000 1.220 159 A HN 0.802 nan 8.150 nan 0.000 0.472 160 G N -0.219 108.561 108.800 -0.034 0.000 2.706 160 G HA2 0.718 4.678 3.960 -0.000 0.000 0.297 160 G HA3 0.718 4.678 3.960 -0.000 0.000 0.297 160 G C -1.040 173.838 174.900 -0.038 0.000 1.403 160 G CA 0.054 45.124 45.100 -0.050 0.000 0.954 160 G HN 1.821 nan 8.290 nan 0.000 0.500 161 V N -1.943 117.946 119.914 -0.041 0.000 3.114 161 V HA 0.929 5.049 4.120 -0.000 0.000 0.308 161 V C -0.058 176.002 176.094 -0.056 0.000 1.168 161 V CA -1.102 61.181 62.300 -0.028 0.000 1.015 161 V CB 1.593 33.413 31.823 -0.005 0.000 1.050 161 V HN 1.738 nan 8.190 nan 0.000 0.433 162 A N 2.076 124.872 122.820 -0.041 0.000 2.322 162 A HA 0.747 5.067 4.320 -0.000 0.000 0.327 162 A C -0.257 177.306 177.584 -0.034 0.000 1.394 162 A CA -0.487 51.517 52.037 -0.054 0.000 0.921 162 A CB 0.718 19.692 19.000 -0.043 0.000 1.153 162 A HN 1.428 nan 8.150 nan 0.000 0.523 163 V N 2.772 122.659 119.914 -0.045 0.000 3.133 163 V HA 0.789 4.909 4.120 -0.000 0.000 0.305 163 V C 0.817 176.904 176.094 -0.011 0.000 1.084 163 V CA 1.158 63.445 62.300 -0.021 0.000 1.089 163 V CB 1.622 33.433 31.823 -0.020 0.000 1.073 163 V HN 1.295 nan 8.190 nan 0.000 0.477 164 G N 3.643 112.448 108.800 0.009 0.000 2.561 164 G HA2 0.505 4.465 3.960 -0.000 0.000 0.310 164 G HA3 0.505 4.465 3.960 -0.000 0.000 0.310 164 G C -1.574 173.346 174.900 0.032 0.000 1.292 164 G CA -0.577 44.535 45.100 0.021 0.000 0.811 164 G HN 0.786 nan 8.290 nan 0.000 0.482 165 K N -0.744 119.679 120.400 0.038 0.000 2.535 165 K HA 0.671 4.991 4.320 -0.000 0.000 0.250 165 K C 0.220 176.849 176.600 0.047 0.000 0.948 165 K CA -0.120 56.192 56.287 0.043 0.000 0.796 165 K CB 1.837 34.366 32.500 0.048 0.000 1.216 165 K HN 0.683 nan 8.250 nan 0.000 0.432 166 A N 3.143 125.991 122.820 0.047 0.000 2.011 166 A HA 0.223 4.542 4.320 -0.000 0.000 0.204 166 A C 0.055 177.671 177.584 0.052 0.000 1.520 166 A CA 0.367 52.437 52.037 0.055 0.000 0.819 166 A CB 0.292 19.324 19.000 0.052 0.000 1.087 166 A HN 0.724 nan 8.150 nan 0.000 0.526 167 D N -0.826 119.598 120.400 0.040 0.000 2.938 167 D HA 0.400 5.040 4.640 -0.000 0.000 0.369 167 D C 0.636 176.954 176.300 0.029 0.000 1.301 167 D CA 0.640 54.659 54.000 0.033 0.000 0.805 167 D CB 0.315 41.130 40.800 0.024 0.000 1.161 167 D HN 0.646 nan 8.370 nan 0.000 0.474 168 G N -0.066 108.754 108.800 0.033 0.000 2.148 168 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 168 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 168 G C 0.308 175.226 174.900 0.030 0.000 0.981 168 G CA 0.206 45.325 45.100 0.032 0.000 0.670 168 G HN 0.339 nan 8.290 nan 0.000 0.528 169 V N 2.391 122.323 119.914 0.031 0.000 2.417 169 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 169 V C 0.683 176.795 176.094 0.030 0.000 1.024 169 V CA -1.280 61.036 62.300 0.028 0.000 0.861 169 V CB 1.699 33.536 31.823 0.024 0.000 0.985 169 V HN 0.214 nan 8.190 nan 0.000 0.436 170 I N 6.542 127.129 120.570 0.029 0.000 2.452 170 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 170 I C 0.156 176.287 176.117 0.023 0.000 1.079 170 I CA 0.502 61.819 61.300 0.028 0.000 1.387 170 I CB 0.270 38.287 38.000 0.028 0.000 1.404 170 I HN 0.575 nan 8.210 nan 0.000 0.522 171 I N 4.879 125.463 120.570 0.023 0.000 2.740 171 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 171 I C -0.903 175.224 176.117 0.016 0.000 1.044 171 I CA -1.234 60.079 61.300 0.020 0.000 1.064 171 I CB 2.342 40.357 38.000 0.025 0.000 1.249 171 I HN 0.274 nan 8.210 nan 0.000 0.433 172 L N 3.912 125.144 121.223 0.015 0.000 2.317 172 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 172 L C -0.523 176.357 176.870 0.017 0.000 1.024 172 L CA 0.387 55.234 54.840 0.012 0.000 0.810 172 L CB 1.098 43.164 42.059 0.012 0.000 1.240 172 L HN 0.816 nan 8.230 nan 0.000 0.427 173 D N 3.532 123.941 120.400 0.014 0.000 3.908 173 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 173 D C -1.065 175.249 176.300 0.023 0.000 1.091 173 D CA 0.751 54.763 54.000 0.021 0.000 1.147 173 D CB -0.327 40.493 40.800 0.033 0.000 0.857 173 D HN 0.515 nan 8.370 nan 0.000 0.410 174 L N 2.110 123.344 121.223 0.018 0.000 2.416 174 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 174 L C 1.483 178.369 176.870 0.027 0.000 1.161 174 L CA -0.666 54.188 54.840 0.022 0.000 0.845 174 L CB 0.366 42.434 42.059 0.015 0.000 1.119 174 L HN 0.455 nan 8.230 nan 0.000 0.464 175 N N 0.796 119.516 118.700 0.033 0.000 2.418 175 N HA 0.043 4.783 4.740 -0.000 0.000 0.283 175 N C 0.537 176.067 175.510 0.034 0.000 1.267 175 N CA -0.652 52.420 53.050 0.036 0.000 0.975 175 N CB 0.509 39.021 38.487 0.041 0.000 1.167 175 N HN 0.568 nan 8.380 nan 0.000 0.581 176 E N -0.987 119.233 120.200 0.034 0.000 2.077 176 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 176 E C 0.975 177.596 176.600 0.034 0.000 0.989 176 E CA 1.703 58.117 56.400 0.024 0.000 0.800 176 E CB -0.226 29.489 29.700 0.025 0.000 0.746 176 E HN 0.734 nan 8.360 nan 0.000 0.452 177 T N 0.749 115.350 114.554 0.078 0.000 2.746 177 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 177 T C 1.594 176.389 174.700 0.158 0.000 1.039 177 T CA 1.495 63.688 62.100 0.154 0.000 1.142 177 T CB -0.207 68.758 68.868 0.163 0.000 0.866 177 T HN 0.259 nan 8.240 nan 0.000 0.444 178 E N 0.794 121.054 120.200 0.100 0.000 2.047 178 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 178 E C 2.162 178.794 176.600 0.053 0.000 0.987 178 E CA 0.977 57.428 56.400 0.087 0.000 0.799 178 E CB -0.115 29.621 29.700 0.060 0.000 0.752 178 E HN 0.276 nan 8.360 nan 0.000 0.449 179 D N 0.392 120.802 120.400 0.017 0.000 2.123 179 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 179 D C 1.917 178.175 176.300 -0.070 0.000 0.992 179 D CA 1.078 55.065 54.000 -0.021 0.000 0.833 179 D CB 0.011 40.794 40.800 -0.029 0.000 0.954 179 D HN 0.118 nan 8.370 nan 0.000 0.455 180 M N -1.772 117.754 119.600 -0.124 0.000 2.193 180 M HA -0.070 4.410 4.480 -0.000 0.000 0.265 180 M C 1.200 177.250 176.300 -0.416 0.000 1.071 180 M CA 1.388 56.484 55.300 -0.341 0.000 1.140 180 M CB -0.004 32.311 32.600 -0.475 0.000 1.369 180 M HN 0.032 nan 8.290 nan 0.000 0.423 181 W N 0.193 121.498 121.300 0.007 0.000 3.127 181 W HA 0.374 5.034 4.660 0.000 0.000 0.344 181 W C 1.105 177.629 176.519 0.008 0.000 1.151 181 W CA -0.467 56.883 57.345 0.007 0.000 1.765 181 W CB -0.029 29.436 29.460 0.007 0.000 1.085 181 W HN 0.197 nan 8.180 nan 0.000 0.596 182 G N 0.668 109.574 108.800 0.176 0.000 2.588 182 G HA2 0.147 4.107 3.960 -0.000 0.000 0.278 182 G HA3 0.147 4.107 3.960 -0.000 0.000 0.278 182 G C 0.227 175.180 174.900 0.088 0.000 1.307 182 G CA -0.148 45.023 45.100 0.118 0.000 1.016 182 G HN 0.083 nan 8.290 nan 0.000 0.503 183 E N -0.897 119.344 120.200 0.068 0.000 2.307 183 E HA 0.400 4.750 4.350 -0.000 0.000 0.195 183 E C 0.898 177.523 176.600 0.041 0.000 0.975 183 E CA 0.758 57.191 56.400 0.055 0.000 0.878 183 E CB 0.698 30.430 29.700 0.052 0.000 0.845 183 E HN 0.566 nan 8.360 nan 0.000 0.488 184 A N 0.501 123.345 122.820 0.039 0.000 2.515 184 A HA 0.603 4.923 4.320 -0.000 0.000 0.298 184 A C -1.721 175.876 177.584 0.023 0.000 1.059 184 A CA -0.674 51.384 52.037 0.033 0.000 0.698 184 A CB 1.538 20.567 19.000 0.048 0.000 1.289 184 A HN -0.033 nan 8.150 nan 0.000 0.404 185 D N 1.456 121.863 120.400 0.012 0.000 2.386 185 D HA 0.363 5.003 4.640 -0.000 0.000 0.247 185 D C -1.135 175.155 176.300 -0.017 0.000 1.336 185 D CA 0.061 54.057 54.000 -0.006 0.000 0.976 185 D CB 0.796 41.586 40.800 -0.016 0.000 1.257 185 D HN 0.456 nan 8.370 nan 0.000 0.570 186 M N 4.760 124.341 119.600 -0.033 0.000 2.158 186 M HA 0.412 4.892 4.480 -0.000 0.000 0.326 186 M C -2.674 173.527 176.300 -0.165 0.000 1.014 186 M CA -1.857 53.397 55.300 -0.078 0.000 0.961 186 M CB 1.460 34.034 32.600 -0.044 0.000 1.327 186 M HN 0.008 nan 8.290 nan 0.000 0.393 187 P HA 0.253 nan 4.420 nan 0.000 0.271 187 P C -1.133 175.982 177.300 -0.308 0.000 1.233 187 P CA 0.366 63.361 63.100 -0.176 0.000 0.764 187 P CB 0.376 32.004 31.700 -0.120 0.000 0.825 188 I N 2.545 122.939 120.570 -0.294 0.000 2.498 188 I HA 0.671 4.841 4.170 -0.000 0.000 0.290 188 I C -0.128 175.904 176.117 -0.142 0.000 1.032 188 I CA -0.742 60.357 61.300 -0.335 0.000 1.073 188 I CB 2.183 39.955 38.000 -0.382 0.000 1.251 188 I HN 0.258 nan 8.210 nan 0.000 0.426 189 A N 7.792 130.562 122.820 -0.083 0.000 2.413 189 A HA 1.034 5.354 4.320 -0.000 0.000 0.307 189 A C -0.571 177.009 177.584 -0.007 0.000 1.087 189 A CA -0.574 51.437 52.037 -0.044 0.000 0.750 189 A CB 2.034 21.004 19.000 -0.049 0.000 1.296 189 A HN 0.802 nan 8.150 nan 0.000 0.423 190 M N -0.087 119.499 119.600 -0.024 0.000 2.924 190 M HA 0.610 5.090 4.480 -0.000 0.000 0.271 190 M C -1.541 174.711 176.300 -0.079 0.000 1.280 190 M CA -0.652 54.633 55.300 -0.024 0.000 0.813 190 M CB 1.790 34.387 32.600 -0.004 0.000 1.658 190 M HN 0.441 nan 8.290 nan 0.000 0.467 191 M N 1.541 121.090 119.600 -0.086 0.000 2.289 191 M HA 0.306 4.786 4.480 -0.000 0.000 0.354 191 M C -2.152 174.009 176.300 -0.233 0.000 1.210 191 M CA -1.521 53.694 55.300 -0.143 0.000 1.174 191 M CB 0.686 33.245 32.600 -0.067 0.000 1.297 191 M HN 0.405 nan 8.290 nan 0.000 0.423 192 P HA -0.087 nan 4.420 nan 0.000 0.218 192 P C 1.077 178.190 177.300 -0.311 0.000 1.148 192 P CA 1.255 64.073 63.100 -0.470 0.000 0.822 192 P CB 0.281 31.449 31.700 -0.888 0.000 0.784 193 S N -1.080 114.444 115.700 -0.294 0.000 2.428 193 S HA 0.031 4.501 4.470 -0.000 0.000 0.230 193 S C 1.471 176.046 174.600 -0.040 0.000 1.014 193 S CA 0.878 59.040 58.200 -0.062 0.000 0.957 193 S CB -0.627 62.611 63.200 0.064 0.000 0.784 193 S HN 0.144 nan 8.310 nan 0.000 0.499 194 L N 0.500 121.686 121.223 -0.061 0.000 2.693 194 L HA 0.313 4.653 4.340 -0.000 0.000 0.235 194 L C -0.188 176.662 176.870 -0.034 0.000 1.127 194 L CA -0.150 54.670 54.840 -0.032 0.000 0.914 194 L CB -0.484 41.563 42.059 -0.020 0.000 1.193 194 L HN 0.168 nan 8.230 nan 0.000 0.502 195 N N 1.174 119.841 118.700 -0.056 0.000 2.714 195 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 195 N C -0.430 175.074 175.510 -0.010 0.000 1.014 195 N CA 0.437 53.462 53.050 -0.043 0.000 0.735 195 N CB -0.513 37.953 38.487 -0.036 0.000 0.924 195 N HN 0.331 nan 8.380 nan 0.000 0.540 196 Q N 0.354 120.148 119.800 -0.009 0.000 2.325 196 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 196 Q C -0.435 175.589 176.000 0.040 0.000 1.020 196 Q CA -0.622 55.193 55.803 0.020 0.000 0.785 196 Q CB 2.187 30.930 28.738 0.009 0.000 1.259 196 Q HN 0.078 nan 8.270 nan 0.000 0.452 197 V N 2.441 122.410 119.914 0.092 0.000 2.555 197 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 197 V C 1.151 177.306 176.094 0.101 0.000 1.044 197 V CA 0.521 62.905 62.300 0.141 0.000 1.026 197 V CB 1.249 33.235 31.823 0.272 0.000 0.981 197 V HN 0.851 nan 8.190 nan 0.000 0.480 198 T N 4.296 118.897 114.554 0.080 0.000 3.038 198 T HA 0.316 4.666 4.350 -0.000 0.000 0.244 198 T C 0.101 174.834 174.700 0.055 0.000 1.016 198 T CA 0.326 62.455 62.100 0.048 0.000 1.098 198 T CB 0.102 68.981 68.868 0.017 0.000 0.954 198 T HN 0.402 nan 8.240 nan 0.000 0.469 199 L N 0.774 122.037 121.223 0.066 0.000 2.431 199 L HA 0.675 5.015 4.340 -0.000 0.000 0.266 199 L C -2.111 174.824 176.870 0.108 0.000 0.978 199 L CA -1.010 53.864 54.840 0.058 0.000 0.822 199 L CB 2.357 44.413 42.059 -0.005 0.000 1.310 199 L HN 0.148 nan 8.230 nan 0.000 0.409 200 F N 3.690 123.629 119.950 -0.019 0.000 2.787 200 F HA 0.469 4.995 4.527 -0.000 0.000 0.340 200 F C -0.948 174.834 175.800 -0.029 0.000 1.232 200 F CA -0.157 57.830 58.000 -0.020 0.000 1.051 200 F CB 1.567 40.552 39.000 -0.024 0.000 1.330 200 F HN 0.471 nan 8.300 nan 0.000 0.522 201 Q N 4.708 124.565 119.800 0.096 0.000 2.421 201 Q HA 0.703 5.043 4.340 -0.000 0.000 0.280 201 Q C -2.009 174.029 176.000 0.063 0.000 1.085 201 Q CA -1.297 54.562 55.803 0.093 0.000 0.807 201 Q CB 3.646 32.387 28.738 0.005 0.000 1.405 201 Q HN 0.592 nan 8.270 nan 0.000 0.419 202 L N 1.933 123.203 121.223 0.078 0.000 2.436 202 L HA 0.608 4.948 4.340 -0.000 0.000 0.268 202 L C -1.947 174.936 176.870 0.022 0.000 0.974 202 L CA -0.213 54.661 54.840 0.057 0.000 0.826 202 L CB 2.130 44.255 42.059 0.110 0.000 1.291 202 L HN 0.685 nan 8.230 nan 0.000 0.406 203 N N 3.764 122.469 118.700 0.008 0.000 2.461 203 N HA 0.834 5.574 4.740 -0.000 0.000 0.284 203 N C -0.180 175.331 175.510 0.001 0.000 1.049 203 N CA 0.604 53.651 53.050 -0.005 0.000 0.889 203 N CB 1.876 40.350 38.487 -0.021 0.000 1.365 203 N HN 1.095 nan 8.380 nan 0.000 0.499 204 G N 1.288 110.089 108.800 0.002 0.000 2.456 204 G HA2 0.118 4.078 3.960 -0.000 0.000 0.204 204 G HA3 0.118 4.078 3.960 -0.000 0.000 0.204 204 G C -1.262 173.647 174.900 0.016 0.000 1.193 204 G CA -0.173 44.932 45.100 0.010 0.000 1.220 204 G HN 1.007 nan 8.290 nan 0.000 0.565 205 S N -0.531 115.185 115.700 0.027 0.000 2.543 205 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 205 S C -0.711 173.916 174.600 0.044 0.000 1.148 205 S CA -0.121 58.096 58.200 0.028 0.000 0.914 205 S CB 1.066 64.280 63.200 0.023 0.000 1.096 205 S HN 0.810 nan 8.310 nan 0.000 0.471 206 M N 2.482 122.111 119.600 0.049 0.000 2.520 206 M HA 0.342 4.822 4.480 -0.000 0.000 0.280 206 M C -0.518 175.822 176.300 0.066 0.000 1.232 206 M CA -0.658 54.687 55.300 0.075 0.000 0.892 206 M CB 2.574 35.250 32.600 0.127 0.000 1.728 206 M HN 0.777 nan 8.290 nan 0.000 0.475 207 T N -1.875 112.725 114.554 0.078 0.000 2.913 207 T HA 0.399 4.749 4.350 -0.000 0.000 0.287 207 T C -2.222 172.543 174.700 0.109 0.000 1.008 207 T CA -1.547 60.594 62.100 0.068 0.000 1.067 207 T CB 0.884 69.787 68.868 0.059 0.000 0.996 207 T HN 0.336 nan 8.240 nan 0.000 0.513 208 P HA -0.136 nan 4.420 nan 0.000 0.218 208 P C 0.825 178.248 177.300 0.205 0.000 1.152 208 P CA 1.232 64.402 63.100 0.117 0.000 0.857 208 P CB 0.048 31.783 31.700 0.058 0.000 0.787 209 D N -1.168 119.317 120.400 0.141 0.000 2.137 209 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 209 D C 1.923 178.300 176.300 0.128 0.000 0.970 209 D CA 0.890 54.965 54.000 0.125 0.000 0.837 209 D CB -0.487 40.361 40.800 0.080 0.000 0.981 209 D HN 0.289 nan 8.370 nan 0.000 0.475 210 E N -0.191 120.086 120.200 0.129 0.000 2.110 210 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 210 E C 1.773 178.466 176.600 0.156 0.000 0.988 210 E CA 0.336 56.806 56.400 0.117 0.000 0.804 210 E CB -0.170 29.592 29.700 0.103 0.000 0.745 210 E HN 0.225 nan 8.360 nan 0.000 0.458 211 F N 1.962 121.950 119.950 0.064 0.000 2.091 211 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 211 F C 1.977 177.867 175.800 0.150 0.000 1.103 211 F CA 1.671 59.718 58.000 0.079 0.000 1.228 211 F CB 0.041 39.066 39.000 0.042 0.000 0.984 211 F HN -0.198 nan 8.300 nan 0.000 0.477 212 R N -0.343 120.142 120.500 -0.025 0.000 2.193 212 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 212 R C 2.150 178.451 176.300 0.002 0.000 1.055 212 R CA 1.120 57.191 56.100 -0.049 0.000 0.995 212 R CB -0.325 30.041 30.300 0.110 0.000 0.893 212 R HN 0.463 nan 8.270 nan 0.000 0.459 213 Q N 0.228 120.039 119.800 0.018 0.000 2.096 213 Q HA 0.028 4.368 4.340 -0.000 0.000 0.197 213 Q C 2.168 178.174 176.000 0.009 0.000 0.964 213 Q CA 1.271 57.083 55.803 0.015 0.000 0.838 213 Q CB 0.026 28.780 28.738 0.028 0.000 0.906 213 Q HN 0.304 nan 8.270 nan 0.000 0.444 214 A N 0.573 123.402 122.820 0.015 0.000 1.930 214 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 214 A C 1.817 179.425 177.584 0.040 0.000 1.175 214 A CA 0.842 52.889 52.037 0.018 0.000 0.627 214 A CB -0.625 18.391 19.000 0.026 0.000 0.815 214 A HN 0.399 nan 8.150 nan 0.000 0.443 215 F N 1.319 121.132 119.950 -0.227 0.000 2.126 215 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 215 F C 1.947 177.664 175.800 -0.139 0.000 1.096 215 F CA 1.609 59.463 58.000 -0.243 0.000 1.255 215 F CB -0.513 38.217 39.000 -0.450 0.000 0.997 215 F HN 0.410 nan 8.300 nan 0.000 0.479 216 D N -0.099 120.254 120.400 -0.080 0.000 2.117 216 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 216 D C 2.335 178.583 176.300 -0.087 0.000 0.982 216 D CA 0.860 54.769 54.000 -0.151 0.000 0.828 216 D CB -0.066 40.673 40.800 -0.103 0.000 0.967 216 D HN 0.318 nan 8.370 nan 0.000 0.464 217 L N 1.124 122.324 121.223 -0.038 0.000 2.083 217 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 217 L C 2.313 179.172 176.870 -0.018 0.000 1.083 217 L CA 1.778 56.606 54.840 -0.021 0.000 0.752 217 L CB -0.718 41.338 42.059 -0.005 0.000 0.899 217 L HN -0.010 nan 8.230 nan 0.000 0.433 218 A N -1.391 121.423 122.820 -0.011 0.000 1.898 218 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 218 A C 2.258 179.828 177.584 -0.023 0.000 1.181 218 A CA 1.811 53.843 52.037 -0.009 0.000 0.620 218 A CB -0.994 18.009 19.000 0.005 0.000 0.819 218 A HN 0.263 nan 8.150 nan 0.000 0.442 219 V N 1.263 121.143 119.914 -0.058 0.000 2.407 219 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 219 V C 2.536 178.598 176.094 -0.052 0.000 1.055 219 V CA 2.412 64.662 62.300 -0.084 0.000 1.049 219 V CB -0.750 30.968 31.823 -0.175 0.000 0.662 219 V HN 0.856 nan 8.190 nan 0.000 0.455 220 K N 0.483 120.858 120.400 -0.043 0.000 2.243 220 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 220 K C 2.148 178.750 176.600 0.003 0.000 1.051 220 K CA 1.273 57.549 56.287 -0.019 0.000 0.970 220 K CB -0.512 31.975 32.500 -0.021 0.000 0.755 220 K HN 0.361 nan 8.250 nan 0.000 0.465 221 G N 1.932 110.734 108.800 0.003 0.000 2.394 221 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 221 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 221 G C 1.502 176.424 174.900 0.036 0.000 1.165 221 G CA 0.492 45.603 45.100 0.019 0.000 0.784 221 G HN 0.184 nan 8.290 nan 0.000 0.535 222 I N 1.009 121.593 120.570 0.023 0.000 2.286 222 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 222 I C 2.322 178.485 176.117 0.077 0.000 1.115 222 I CA 0.703 62.024 61.300 0.035 0.000 1.392 222 I CB -0.090 37.905 38.000 -0.007 0.000 1.065 222 I HN 0.062 nan 8.210 nan 0.000 0.418 223 N N 0.713 119.449 118.700 0.061 0.000 2.289 223 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 223 N C 1.763 177.355 175.510 0.136 0.000 1.016 223 N CA 1.265 54.382 53.050 0.111 0.000 0.872 223 N CB -0.185 38.339 38.487 0.062 0.000 0.973 223 N HN 0.393 nan 8.380 nan 0.000 0.433 224 I N 0.381 121.007 120.570 0.093 0.000 2.333 224 I HA -0.090 4.080 4.170 -0.000 0.000 0.246 224 I C 1.938 178.112 176.117 0.096 0.000 1.106 224 I CA 0.597 61.943 61.300 0.076 0.000 1.411 224 I CB -0.039 37.991 38.000 0.051 0.000 1.082 224 I HN 0.006 nan 8.210 nan 0.000 0.420 225 I N -0.088 120.557 120.570 0.126 0.000 2.315 225 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 225 I C 2.622 178.860 176.117 0.201 0.000 1.117 225 I CA 1.510 62.909 61.300 0.165 0.000 1.404 225 I CB -0.455 37.654 38.000 0.182 0.000 1.071 225 I HN 0.259 nan 8.210 nan 0.000 0.419 226 Y N 2.303 122.638 120.300 0.059 0.000 2.293 226 Y HA -0.251 4.299 4.550 -0.000 0.000 0.291 226 Y C 2.417 178.344 175.900 0.044 0.000 1.137 226 Y CA 1.626 59.756 58.100 0.050 0.000 1.202 226 Y CB -0.569 37.910 38.460 0.031 0.000 0.990 226 Y HN 0.238 nan 8.280 nan 0.000 0.537 227 N N 0.257 118.947 118.700 -0.016 0.000 2.142 227 N HA -0.173 4.567 4.740 -0.000 0.000 0.186 227 N C 1.792 177.256 175.510 -0.076 0.000 1.023 227 N CA 1.563 54.557 53.050 -0.095 0.000 0.852 227 N CB -0.361 38.118 38.487 -0.013 0.000 0.998 227 N HN 0.485 nan 8.380 nan 0.000 0.424 228 L N 0.751 121.966 121.223 -0.014 0.000 2.141 228 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 228 L C 2.366 179.230 176.870 -0.011 0.000 1.094 228 L CA 1.032 55.865 54.840 -0.012 0.000 0.763 228 L CB -0.305 41.758 42.059 0.007 0.000 0.908 228 L HN 0.231 nan 8.230 nan 0.000 0.437 229 E N -0.023 120.185 120.200 0.014 0.000 2.046 229 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 229 E C 2.335 178.907 176.600 -0.047 0.000 0.982 229 E CA 0.835 57.257 56.400 0.036 0.000 0.800 229 E CB 0.032 29.796 29.700 0.107 0.000 0.756 229 E HN 0.394 nan 8.360 nan 0.000 0.449 230 R N 0.591 120.993 120.500 -0.163 0.000 2.096 230 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 230 R C 2.078 178.322 176.300 -0.093 0.000 1.127 230 R CA 1.164 57.157 56.100 -0.178 0.000 0.968 230 R CB -0.050 30.066 30.300 -0.307 0.000 0.861 230 R HN 0.010 nan 8.270 nan 0.000 0.440 231 E N 0.122 120.276 120.200 -0.077 0.000 2.318 231 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 231 E C 1.681 178.265 176.600 -0.027 0.000 0.998 231 E CA 0.790 57.163 56.400 -0.045 0.000 0.859 231 E CB 0.111 29.785 29.700 -0.043 0.000 0.812 231 E HN 0.323 nan 8.360 nan 0.000 0.492 232 A N 0.300 123.104 122.820 -0.026 0.000 1.902 232 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 232 A C 2.035 179.617 177.584 -0.003 0.000 1.181 232 A CA 1.132 53.159 52.037 -0.016 0.000 0.623 232 A CB -0.607 18.385 19.000 -0.014 0.000 0.818 232 A HN 0.295 nan 8.150 nan 0.000 0.443 233 L N -1.375 119.846 121.223 -0.002 0.000 2.376 233 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 233 L C 2.403 179.275 176.870 0.003 0.000 1.133 233 L CA 1.142 55.984 54.840 0.004 0.000 0.816 233 L CB -0.239 41.822 42.059 0.004 0.000 0.933 233 L HN 0.239 nan 8.230 nan 0.000 0.449 234 K N 0.597 120.996 120.400 -0.001 0.000 2.062 234 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 234 K C 0.932 177.551 176.600 0.033 0.000 1.051 234 K CA 0.441 56.733 56.287 0.008 0.000 0.941 234 K CB -0.021 32.479 32.500 0.001 0.000 0.719 234 K HN 0.249 nan 8.250 nan 0.000 0.440 235 S N 1.377 117.098 115.700 0.035 0.000 2.571 235 S HA 0.058 4.528 4.470 -0.000 0.000 0.297 235 S C 0.183 174.825 174.600 0.070 0.000 1.234 235 S CA 0.039 58.277 58.200 0.064 0.000 1.120 235 S CB 0.433 63.656 63.200 0.038 0.000 0.923 235 S HN 0.377 nan 8.310 nan 0.000 0.504 236 K N 1.816 122.282 120.400 0.109 0.000 1.936 236 K HA -0.117 4.203 4.320 -0.000 0.000 0.101 236 K C -0.463 176.148 176.600 0.017 0.000 1.351 236 K CA -0.401 55.916 56.287 0.049 0.000 0.376 236 K CB -1.477 31.032 32.500 0.015 0.000 3.391 236 K HN 0.778 nan 8.250 nan 0.000 0.696 237 Y N 0.546 120.841 120.300 -0.010 0.000 2.865 237 Y HA 0.328 4.877 4.550 -0.000 0.000 0.338 237 Y C -0.434 175.461 175.900 -0.007 0.000 1.269 237 Y CA 0.088 58.182 58.100 -0.009 0.000 1.585 237 Y CB 0.422 38.875 38.460 -0.010 0.000 1.224 237 Y HN -0.099 nan 8.280 nan 0.000 0.554 238 V N 0.000 119.742 119.914 -0.287 0.000 2.409 238 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 238 V CA 0.000 62.099 62.300 -0.335 0.000 1.235 238 V CB 0.000 31.675 31.823 -0.247 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556