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 1guz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKITVIGAGN VGATTAFRLA EKQLARELVL LDVVEGIPQG KALDMYESGP DATA SEQUENCE VGLFDTKVTG SNDYADTANS DIVIITAGLP RKPGMTREDL LMKNAGIVKE DATA SEQUENCE VTDNIMKHSK NPIIIVVSNP LDIMTHVAWV RSGLPKERVI GMAGVLDAAR DATA SEQUENCE FRSFIAMELG VSMQDINACV LGGHGDAMVP VVKYTTVAGI PISDLLPAET DATA SEQUENCE IDKLVERTRN GGAEIVEHLK QGSAFYAPAS SVVEMVESIV LDRKRVLPCA DATA SEQUENCE VGLEGQYGID KTFVGVPVKL GRNGVEQIYE INLDQADLDL LQKSAKIVDE DATA SEQUENCE NCKML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 K N 5.142 125.556 120.400 0.023 0.000 2.292 2 K HA 0.878 5.198 4.320 -0.000 0.000 0.257 2 K C -1.681 174.933 176.600 0.023 0.000 0.940 2 K CA -0.542 55.759 56.287 0.022 0.000 0.811 2 K CB 1.269 33.782 32.500 0.022 0.000 1.120 2 K HN 0.829 nan 8.250 nan 0.000 0.428 3 I N 2.569 123.151 120.570 0.019 0.000 2.582 3 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 3 I C -0.685 175.441 176.117 0.016 0.000 1.066 3 I CA -0.824 60.488 61.300 0.021 0.000 1.053 3 I CB 2.577 40.587 38.000 0.017 0.000 1.241 3 I HN 0.573 nan 8.210 nan 0.000 0.421 4 T N 4.848 119.414 114.554 0.021 0.000 2.829 4 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 4 T C -0.518 174.190 174.700 0.014 0.000 0.999 4 T CA -0.511 61.595 62.100 0.010 0.000 0.983 4 T CB 2.127 71.005 68.868 0.018 0.000 0.968 4 T HN 0.178 nan 8.240 nan 0.000 0.446 5 V N 4.765 124.677 119.914 -0.002 0.000 2.350 5 V HA 0.366 4.486 4.120 -0.000 0.000 0.285 5 V C -0.335 175.751 176.094 -0.014 0.000 1.014 5 V CA -0.922 61.380 62.300 0.003 0.000 0.831 5 V CB 1.171 32.996 31.823 0.004 0.000 1.000 5 V HN 0.741 nan 8.190 nan 0.000 0.433 6 I N 4.373 124.946 120.570 0.005 0.000 2.352 6 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 6 I C 0.859 176.975 176.117 -0.002 0.000 1.036 6 I CA 0.403 61.702 61.300 -0.001 0.000 1.336 6 I CB 0.393 38.430 38.000 0.061 0.000 1.407 6 I HN 0.881 nan 8.210 nan 0.000 0.497 7 G N 4.825 113.611 108.800 -0.024 0.000 3.444 7 G HA2 0.140 4.099 3.960 -0.000 0.000 0.685 7 G HA3 0.140 4.099 3.960 -0.000 0.000 0.685 7 G C -0.141 174.736 174.900 -0.039 0.000 1.145 7 G CA -0.338 44.747 45.100 -0.025 0.000 0.973 7 G HN 0.960 nan 8.290 nan 0.000 0.525 8 A N 1.761 124.551 122.820 -0.051 0.000 2.610 8 A HA 0.759 5.079 4.320 -0.000 0.000 0.286 8 A C 1.517 179.049 177.584 -0.086 0.000 1.306 8 A CA 1.207 53.207 52.037 -0.062 0.000 0.942 8 A CB -0.180 18.784 19.000 -0.059 0.000 1.112 8 A HN 2.053 nan 8.150 nan 0.000 0.527 9 G N -0.386 108.357 108.800 -0.094 0.000 2.504 9 G HA2 0.180 4.140 3.960 -0.000 0.000 0.257 9 G HA3 0.180 4.140 3.960 -0.000 0.000 0.257 9 G C 0.733 175.500 174.900 -0.222 0.000 1.451 9 G CA -0.173 44.843 45.100 -0.140 0.000 1.059 9 G HN 0.279 nan 8.290 nan 0.000 0.550 10 N N -0.900 117.589 118.700 -0.352 0.000 2.084 10 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 10 N C 2.181 177.445 175.510 -0.410 0.000 1.030 10 N CA 1.326 53.964 53.050 -0.686 0.000 0.849 10 N CB -0.475 37.254 38.487 -1.262 0.000 1.012 10 N HN 0.178 nan 8.380 nan 0.000 0.423 11 V N 0.877 120.695 119.914 -0.160 0.000 2.488 11 V HA 0.039 4.159 4.120 -0.000 0.000 0.246 11 V C 2.086 178.175 176.094 -0.009 0.000 1.046 11 V CA 1.983 64.281 62.300 -0.005 0.000 1.053 11 V CB -0.723 31.126 31.823 0.044 0.000 0.679 11 V HN 0.291 nan 8.190 nan 0.000 0.458 12 G N -0.455 108.323 108.800 -0.037 0.000 2.421 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 12 G C 1.765 176.658 174.900 -0.012 0.000 1.171 12 G CA 1.040 46.129 45.100 -0.019 0.000 0.775 12 G HN 0.723 nan 8.290 nan 0.000 0.543 13 A N 0.263 123.056 122.820 -0.045 0.000 1.873 13 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 13 A C 2.525 180.136 177.584 0.045 0.000 1.186 13 A CA 2.442 54.465 52.037 -0.024 0.000 0.616 13 A CB -1.024 17.925 19.000 -0.085 0.000 0.823 13 A HN 0.287 nan 8.150 nan 0.000 0.442 14 T N -0.061 114.514 114.554 0.034 0.000 2.759 14 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 14 T C 1.934 176.737 174.700 0.172 0.000 1.042 14 T CA 1.960 64.153 62.100 0.154 0.000 1.140 14 T CB -0.499 68.471 68.868 0.169 0.000 0.864 14 T HN 0.564 nan 8.240 nan 0.000 0.455 15 T N 1.739 116.354 114.554 0.102 0.000 2.812 15 T HA 0.077 4.427 4.350 -0.000 0.000 0.264 15 T C 2.446 177.185 174.700 0.065 0.000 1.042 15 T CA 0.990 63.135 62.100 0.076 0.000 1.140 15 T CB -0.490 68.409 68.868 0.052 0.000 0.870 15 T HN 0.430 nan 8.240 nan 0.000 0.445 16 A N 1.444 124.308 122.820 0.074 0.000 1.883 16 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 16 A C 2.004 179.649 177.584 0.102 0.000 1.186 16 A CA 1.418 53.497 52.037 0.069 0.000 0.624 16 A CB -1.054 17.987 19.000 0.067 0.000 0.822 16 A HN 0.422 nan 8.150 nan 0.000 0.444 17 F N 0.661 120.595 119.950 -0.027 0.000 2.069 17 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 17 F C 2.380 178.118 175.800 -0.103 0.000 1.113 17 F CA 2.028 60.000 58.000 -0.047 0.000 1.214 17 F CB -0.576 38.433 39.000 0.014 0.000 0.978 17 F HN 0.237 nan 8.300 nan 0.000 0.474 18 R N -0.254 120.183 120.500 -0.105 0.000 2.091 18 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 18 R C 2.196 178.360 176.300 -0.227 0.000 1.136 18 R CA 1.611 57.584 56.100 -0.213 0.000 0.959 18 R CB -0.559 29.712 30.300 -0.048 0.000 0.856 18 R HN 0.305 nan 8.270 nan 0.000 0.437 19 L N 0.540 121.680 121.223 -0.137 0.000 2.046 19 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 19 L C 2.444 179.192 176.870 -0.203 0.000 1.077 19 L CA 2.055 56.823 54.840 -0.121 0.000 0.747 19 L CB -1.079 40.947 42.059 -0.054 0.000 0.896 19 L HN 0.284 nan 8.230 nan 0.000 0.432 20 A N -0.841 121.810 122.820 -0.282 0.000 1.858 20 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 20 A C 2.166 179.232 177.584 -0.864 0.000 1.190 20 A CA 1.734 53.498 52.037 -0.455 0.000 0.617 20 A CB -0.546 18.198 19.000 -0.425 0.000 0.827 20 A HN 0.525 nan 8.150 nan 0.000 0.443 21 E N -0.192 119.385 120.200 -1.038 0.000 2.153 21 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 21 E C 1.713 178.092 176.600 -0.369 0.000 0.988 21 E CA 1.210 57.073 56.400 -0.895 0.000 0.811 21 E CB -0.173 29.102 29.700 -0.708 0.000 0.746 21 E HN 0.573 nan 8.360 nan 0.000 0.466 22 K N 0.414 120.643 120.400 -0.284 0.000 2.486 22 K HA -0.025 4.295 4.320 -0.000 0.000 0.194 22 K C 0.117 176.663 176.600 -0.090 0.000 1.033 22 K CA 0.157 56.358 56.287 -0.143 0.000 1.004 22 K CB 0.180 32.610 32.500 -0.116 0.000 0.798 22 K HN 0.103 nan 8.250 nan 0.000 0.495 23 Q N -0.248 119.488 119.800 -0.107 0.000 2.475 23 Q HA -0.210 4.130 4.340 -0.000 0.000 0.280 23 Q C 0.475 176.464 176.000 -0.019 0.000 1.234 23 Q CA 0.235 56.020 55.803 -0.030 0.000 0.873 23 Q CB -2.129 26.623 28.738 0.024 0.000 1.256 23 Q HN 0.394 nan 8.270 nan 0.000 0.475 24 L N -0.959 120.241 121.223 -0.039 0.000 2.552 24 L HA 0.163 4.503 4.340 -0.000 0.000 0.227 24 L C 0.891 177.758 176.870 -0.005 0.000 1.146 24 L CA 0.810 55.638 54.840 -0.020 0.000 0.858 24 L CB 0.176 42.218 42.059 -0.028 0.000 0.969 24 L HN 0.385 nan 8.230 nan 0.000 0.451 25 A N -0.405 122.414 122.820 -0.002 0.000 2.520 25 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 25 A C 0.610 178.212 177.584 0.031 0.000 1.051 25 A CA -0.764 51.281 52.037 0.014 0.000 0.690 25 A CB 1.034 20.040 19.000 0.011 0.000 1.281 25 A HN 0.251 nan 8.150 nan 0.000 0.402 26 R N 0.624 121.147 120.500 0.038 0.000 2.240 26 R HA 0.217 4.557 4.340 -0.000 0.000 0.203 26 R C -0.257 176.078 176.300 0.058 0.000 1.011 26 R CA 0.920 57.053 56.100 0.055 0.000 1.007 26 R CB 0.301 30.629 30.300 0.047 0.000 0.911 26 R HN 0.603 nan 8.270 nan 0.000 0.468 27 E N 0.933 121.157 120.200 0.040 0.000 2.246 27 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 27 E C -1.985 174.629 176.600 0.024 0.000 0.880 27 E CA -0.893 55.525 56.400 0.030 0.000 0.762 27 E CB 2.225 31.935 29.700 0.018 0.000 1.180 27 E HN -0.025 nan 8.360 nan 0.000 0.416 28 L N 3.756 124.994 121.223 0.025 0.000 2.406 28 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 28 L C -1.624 175.249 176.870 0.006 0.000 0.980 28 L CA -0.767 54.084 54.840 0.018 0.000 0.831 28 L CB 1.840 43.916 42.059 0.027 0.000 1.253 28 L HN 0.310 nan 8.230 nan 0.000 0.406 29 V N 5.592 125.502 119.914 -0.008 0.000 2.459 29 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 29 V C -0.673 175.400 176.094 -0.036 0.000 1.029 29 V CA -0.623 61.659 62.300 -0.030 0.000 0.874 29 V CB 1.707 33.502 31.823 -0.047 0.000 0.985 29 V HN 0.615 nan 8.190 nan 0.000 0.438 30 L N 6.224 127.420 121.223 -0.045 0.000 2.294 30 L HA 0.651 4.991 4.340 -0.000 0.000 0.283 30 L C -0.803 176.015 176.870 -0.087 0.000 1.015 30 L CA 0.076 54.887 54.840 -0.049 0.000 0.831 30 L CB 1.114 43.157 42.059 -0.027 0.000 1.217 30 L HN 0.679 nan 8.230 nan 0.000 0.420 31 L N 4.628 125.779 121.223 -0.120 0.000 2.334 31 L HA 0.710 5.050 4.340 -0.000 0.000 0.273 31 L C -1.117 175.667 176.870 -0.143 0.000 1.013 31 L CA -0.165 54.565 54.840 -0.185 0.000 0.816 31 L CB 1.561 43.409 42.059 -0.350 0.000 1.278 31 L HN 0.676 nan 8.230 nan 0.000 0.431 32 D N 1.172 121.494 120.400 -0.131 0.000 2.622 32 D HA 0.190 4.830 4.640 -0.000 0.000 0.255 32 D C 0.351 176.616 176.300 -0.058 0.000 1.246 32 D CA -0.235 53.720 54.000 -0.076 0.000 0.795 32 D CB 2.370 43.135 40.800 -0.058 0.000 1.369 32 D HN 0.378 nan 8.370 nan 0.000 0.425 33 V N -0.338 119.563 119.914 -0.020 0.000 2.649 33 V HA 0.130 4.250 4.120 -0.000 0.000 0.248 33 V C 1.289 177.377 176.094 -0.010 0.000 1.054 33 V CA 0.331 62.631 62.300 -0.000 0.000 1.073 33 V CB -0.290 31.546 31.823 0.021 0.000 0.699 33 V HN 0.279 nan 8.190 nan 0.000 0.463 34 V N 2.797 122.700 119.914 -0.018 0.000 2.470 34 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 34 V C 0.458 176.536 176.094 -0.026 0.000 1.040 34 V CA -0.249 62.039 62.300 -0.020 0.000 1.008 34 V CB 0.643 32.452 31.823 -0.023 0.000 0.990 34 V HN 0.610 nan 8.190 nan 0.000 0.477 35 E N 5.409 125.596 120.200 -0.021 0.000 2.384 35 E HA 0.383 4.733 4.350 -0.000 0.000 0.266 35 E C 0.877 177.462 176.600 -0.025 0.000 1.012 35 E CA 1.130 57.516 56.400 -0.024 0.000 0.901 35 E CB 1.084 30.773 29.700 -0.018 0.000 0.967 35 E HN 1.117 nan 8.360 nan 0.000 0.435 36 G N 4.908 113.691 108.800 -0.028 0.000 3.642 36 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.205 36 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.205 36 G C 1.069 175.950 174.900 -0.031 0.000 1.526 36 G CA 0.111 45.195 45.100 -0.027 0.000 1.097 36 G HN 0.496 nan 8.290 nan 0.000 0.596 37 I N 3.853 124.402 120.570 -0.035 0.000 2.113 37 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 37 I C 0.713 176.804 176.117 -0.043 0.000 1.064 37 I CA 2.932 64.207 61.300 -0.041 0.000 1.320 37 I CB -1.131 36.841 38.000 -0.047 0.000 1.028 37 I HN 0.413 nan 8.210 nan 0.000 0.406 38 P HA -0.176 nan 4.420 nan 0.000 0.217 38 P C 1.487 178.764 177.300 -0.038 0.000 1.150 38 P CA 1.545 64.617 63.100 -0.048 0.000 0.832 38 P CB 0.004 31.667 31.700 -0.061 0.000 0.787 39 Q N 0.201 119.979 119.800 -0.037 0.000 2.046 39 Q HA -0.028 4.312 4.340 -0.000 0.000 0.200 39 Q C 2.627 178.616 176.000 -0.018 0.000 0.975 39 Q CA 2.092 57.878 55.803 -0.030 0.000 0.836 39 Q CB -1.679 27.041 28.738 -0.029 0.000 0.896 39 Q HN 0.273 nan 8.270 nan 0.000 0.428 40 G N 0.919 109.707 108.800 -0.020 0.000 2.433 40 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 40 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 40 G C 1.243 176.134 174.900 -0.014 0.000 1.186 40 G CA 0.869 45.959 45.100 -0.016 0.000 0.779 40 G HN 0.236 nan 8.290 nan 0.000 0.543 41 K N 0.621 121.004 120.400 -0.027 0.000 2.057 41 K HA 0.009 4.329 4.320 -0.000 0.000 0.207 41 K C 2.960 179.559 176.600 -0.002 0.000 1.049 41 K CA 1.034 57.300 56.287 -0.035 0.000 0.931 41 K CB -0.271 32.199 32.500 -0.051 0.000 0.714 41 K HN 0.267 nan 8.250 nan 0.000 0.440 42 A N 1.709 124.536 122.820 0.012 0.000 1.902 42 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 42 A C 2.097 179.737 177.584 0.094 0.000 1.181 42 A CA 1.150 53.216 52.037 0.049 0.000 0.623 42 A CB -0.586 18.425 19.000 0.017 0.000 0.818 42 A HN 0.257 nan 8.150 nan 0.000 0.443 43 L N -0.608 120.654 121.223 0.065 0.000 2.093 43 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 43 L C 2.277 179.224 176.870 0.128 0.000 1.085 43 L CA 2.205 57.105 54.840 0.101 0.000 0.755 43 L CB -0.405 41.686 42.059 0.054 0.000 0.904 43 L HN 0.462 nan 8.230 nan 0.000 0.435 44 D N -0.140 120.301 120.400 0.068 0.000 2.144 44 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 44 D C 2.248 178.593 176.300 0.075 0.000 0.984 44 D CA 1.501 55.524 54.000 0.038 0.000 0.834 44 D CB 0.065 40.849 40.800 -0.026 0.000 0.955 44 D HN 0.252 nan 8.370 nan 0.000 0.465 45 M N -1.079 118.593 119.600 0.121 0.000 2.077 45 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 45 M C 2.095 178.662 176.300 0.445 0.000 1.070 45 M CA 1.272 56.740 55.300 0.280 0.000 1.125 45 M CB -0.561 32.230 32.600 0.319 0.000 1.339 45 M HN 0.075 nan 8.290 nan 0.000 0.409 46 Y N 1.665 122.112 120.300 0.245 0.000 2.151 46 Y HA -0.257 4.293 4.550 -0.000 0.000 0.284 46 Y C 1.907 177.869 175.900 0.103 0.000 1.166 46 Y CA 1.867 60.097 58.100 0.216 0.000 1.163 46 Y CB -0.349 38.185 38.460 0.124 0.000 0.974 46 Y HN 0.286 nan 8.280 nan 0.000 0.511 47 E N -0.791 119.472 120.200 0.105 0.000 2.510 47 E HA -0.128 4.222 4.350 -0.000 0.000 0.202 47 E C 1.854 178.414 176.600 -0.067 0.000 1.072 47 E CA 0.889 57.273 56.400 -0.026 0.000 0.883 47 E CB -0.219 29.506 29.700 0.041 0.000 0.818 47 E HN 0.559 nan 8.360 nan 0.000 0.548 48 S N -1.099 114.605 115.700 0.007 0.000 2.511 48 S HA 0.093 4.563 4.470 -0.000 0.000 0.214 48 S C 1.970 176.424 174.600 -0.244 0.000 0.997 48 S CA 0.139 58.367 58.200 0.048 0.000 0.908 48 S CB 0.477 63.880 63.200 0.338 0.000 0.803 48 S HN 0.245 nan 8.310 nan 0.000 0.504 49 G N 2.994 111.366 108.800 -0.714 0.000 2.450 49 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.220 49 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.220 49 G C -0.736 173.658 174.900 -0.844 0.000 1.130 49 G CA 0.799 44.904 45.100 -1.659 0.000 0.760 49 G HN 0.527 nan 8.290 nan 0.000 0.557 50 P HA 0.011 nan 4.420 nan 0.000 0.220 50 P C 1.810 178.986 177.300 -0.207 0.000 1.148 50 P CA 0.608 63.532 63.100 -0.293 0.000 0.803 50 P CB 0.154 31.728 31.700 -0.211 0.000 0.782 51 V N -0.952 118.852 119.914 -0.183 0.000 2.672 51 V HA 0.080 4.200 4.120 -0.000 0.000 0.242 51 V C 2.425 178.490 176.094 -0.049 0.000 1.059 51 V CA 1.936 64.188 62.300 -0.081 0.000 1.081 51 V CB -1.508 30.302 31.823 -0.021 0.000 0.752 51 V HN 0.086 nan 8.190 nan 0.000 0.472 52 G N -0.371 108.394 108.800 -0.058 0.000 2.598 52 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 52 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 52 G C 0.853 175.817 174.900 0.108 0.000 1.131 52 G CA 0.266 45.450 45.100 0.140 0.000 0.785 52 G HN 0.491 nan 8.290 nan 0.000 0.539 53 L N -1.054 120.097 121.223 -0.121 0.000 3.512 53 L HA -0.140 4.200 4.340 -0.000 0.000 0.446 53 L C -0.333 176.553 176.870 0.027 0.000 1.290 53 L CA -0.089 54.707 54.840 -0.072 0.000 0.871 53 L CB -2.302 39.758 42.059 0.002 0.000 1.767 53 L HN 0.418 nan 8.230 nan 0.000 0.855 54 F N -3.354 116.570 119.950 -0.043 0.000 2.613 54 F HA 0.696 5.223 4.527 0.000 0.000 0.314 54 F C 0.448 176.230 175.800 -0.029 0.000 1.075 54 F CA -1.160 56.822 58.000 -0.030 0.000 0.945 54 F CB 0.949 39.930 39.000 -0.031 0.000 1.310 54 F HN -0.162 nan 8.300 nan 0.000 0.467 55 D N 0.563 121.086 120.400 0.206 0.000 2.501 55 D HA 0.062 4.702 4.640 -0.000 0.000 0.224 55 D C -0.207 176.281 176.300 0.314 0.000 1.202 55 D CA 0.191 54.282 54.000 0.152 0.000 0.829 55 D CB 0.809 41.664 40.800 0.091 0.000 1.023 55 D HN 0.589 nan 8.370 nan 0.000 0.499 56 T N 1.791 116.600 114.554 0.424 0.000 2.800 56 T HA -0.050 4.300 4.350 -0.000 0.000 0.283 56 T C 0.710 175.645 174.700 0.393 0.000 0.999 56 T CA 0.490 62.783 62.100 0.322 0.000 1.176 56 T CB 0.687 69.690 68.868 0.224 0.000 0.973 56 T HN -0.103 nan 8.240 nan 0.000 0.519 57 K N 3.352 123.890 120.400 0.231 0.000 2.278 57 K HA 0.265 4.585 4.320 -0.000 0.000 0.289 57 K C -0.497 176.140 176.600 0.062 0.000 1.080 57 K CA -0.316 56.035 56.287 0.108 0.000 0.934 57 K CB 0.367 32.870 32.500 0.005 0.000 1.093 57 K HN 0.335 nan 8.250 nan 0.000 0.459 58 V N 3.516 123.496 119.914 0.110 0.000 2.364 58 V HA 0.197 4.317 4.120 -0.000 0.000 0.272 58 V C 0.294 176.379 176.094 -0.015 0.000 1.036 58 V CA -0.651 61.705 62.300 0.094 0.000 0.880 58 V CB 0.970 32.928 31.823 0.225 0.000 0.991 58 V HN 0.792 nan 8.190 nan 0.000 0.460 59 T N 1.589 116.123 114.554 -0.034 0.000 2.893 59 T HA 0.794 5.143 4.350 -0.000 0.000 0.291 59 T C 0.000 174.674 174.700 -0.043 0.000 1.028 59 T CA -0.540 61.524 62.100 -0.060 0.000 0.995 59 T CB 1.980 70.797 68.868 -0.085 0.000 1.051 59 T HN 0.818 nan 8.240 nan 0.000 0.470 60 G N 0.114 108.887 108.800 -0.046 0.000 2.400 60 G HA2 0.628 4.588 3.960 -0.000 0.000 0.333 60 G HA3 0.628 4.588 3.960 -0.000 0.000 0.333 60 G C -0.901 173.958 174.900 -0.068 0.000 1.143 60 G CA -0.679 44.391 45.100 -0.051 0.000 0.914 60 G HN 0.978 nan 8.290 nan 0.000 0.480 61 S N -0.229 115.418 115.700 -0.088 0.000 2.588 61 S HA 0.447 4.917 4.470 -0.000 0.000 0.269 61 S C -0.546 173.977 174.600 -0.129 0.000 1.157 61 S CA -0.826 57.312 58.200 -0.103 0.000 0.824 61 S CB 1.487 64.617 63.200 -0.117 0.000 1.126 61 S HN 0.436 nan 8.310 nan 0.000 0.464 62 N N 1.440 120.071 118.700 -0.115 0.000 2.170 62 N HA 0.195 4.935 4.740 -0.000 0.000 0.222 62 N C -1.359 174.084 175.510 -0.111 0.000 1.218 62 N CA -0.080 52.903 53.050 -0.111 0.000 0.889 62 N CB 0.667 39.120 38.487 -0.057 0.000 1.083 62 N HN 0.580 nan 8.380 nan 0.000 0.520 63 D N -0.115 120.204 120.400 -0.136 0.000 2.440 63 D HA 0.140 4.779 4.640 -0.000 0.000 0.239 63 D C 0.462 176.658 176.300 -0.174 0.000 1.084 63 D CA -0.618 53.322 54.000 -0.100 0.000 0.843 63 D CB 0.771 41.525 40.800 -0.075 0.000 1.097 63 D HN -0.019 nan 8.370 nan 0.000 0.531 64 Y N 2.174 122.388 120.300 -0.142 0.000 2.556 64 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 64 Y C 2.286 177.809 175.900 -0.630 0.000 1.149 64 Y CA 1.108 59.071 58.100 -0.230 0.000 1.329 64 Y CB 0.037 38.479 38.460 -0.030 0.000 0.975 64 Y HN 0.596 nan 8.280 nan 0.000 0.561 65 A N -0.078 122.454 122.820 -0.479 0.000 1.930 65 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 65 A C 1.920 179.358 177.584 -0.242 0.000 1.175 65 A CA 1.821 53.560 52.037 -0.496 0.000 0.627 65 A CB -0.451 18.424 19.000 -0.209 0.000 0.815 65 A HN 0.334 nan 8.150 nan 0.000 0.443 66 D N -0.197 120.097 120.400 -0.176 0.000 2.263 66 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 66 D C 1.897 178.147 176.300 -0.084 0.000 0.971 66 D CA 1.794 55.727 54.000 -0.112 0.000 0.867 66 D CB -0.449 40.284 40.800 -0.111 0.000 0.929 66 D HN 0.642 nan 8.370 nan 0.000 0.492 67 T N -1.744 112.758 114.554 -0.087 0.000 3.129 67 T HA 0.330 4.680 4.350 -0.000 0.000 0.251 67 T C 0.900 175.627 174.700 0.045 0.000 1.117 67 T CA -0.073 62.020 62.100 -0.011 0.000 1.034 67 T CB -0.131 68.758 68.868 0.036 0.000 0.968 67 T HN 0.087 nan 8.240 nan 0.000 0.526 68 A N 2.504 125.340 122.820 0.026 0.000 2.598 68 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 68 A C 0.922 178.548 177.584 0.069 0.000 1.032 68 A CA 0.080 52.165 52.037 0.081 0.000 0.760 68 A CB -0.658 18.375 19.000 0.054 0.000 0.946 68 A HN 0.642 nan 8.150 nan 0.000 0.512 69 N N 0.859 119.609 118.700 0.084 0.000 2.725 69 N HA -0.142 4.598 4.740 -0.000 0.000 0.251 69 N C -0.352 175.189 175.510 0.052 0.000 1.031 69 N CA 1.258 54.344 53.050 0.061 0.000 0.720 69 N CB -1.432 37.083 38.487 0.046 0.000 0.930 69 N HN 0.634 nan 8.380 nan 0.000 0.543 70 S N 0.282 116.018 115.700 0.060 0.000 2.548 70 S HA 0.098 4.568 4.470 -0.000 0.000 0.277 70 S C 1.256 175.885 174.600 0.048 0.000 1.315 70 S CA -0.629 57.601 58.200 0.050 0.000 1.050 70 S CB 1.256 64.490 63.200 0.056 0.000 0.918 70 S HN 0.142 nan 8.310 nan 0.000 0.497 71 D N 1.444 121.868 120.400 0.039 0.000 2.194 71 D HA 0.100 4.740 4.640 -0.000 0.000 0.204 71 D C 0.272 176.597 176.300 0.042 0.000 0.964 71 D CA 1.174 55.197 54.000 0.038 0.000 0.846 71 D CB 0.314 41.133 40.800 0.032 0.000 0.962 71 D HN 0.402 nan 8.370 nan 0.000 0.490 72 I N 0.704 121.299 120.570 0.042 0.000 2.656 72 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 72 I C -1.046 175.100 176.117 0.048 0.000 1.144 72 I CA -0.803 60.524 61.300 0.045 0.000 1.038 72 I CB 3.176 41.198 38.000 0.037 0.000 1.244 72 I HN -0.390 nan 8.210 nan 0.000 0.420 73 V N 6.421 126.368 119.914 0.057 0.000 2.531 73 V HA 0.497 4.617 4.120 -0.000 0.000 0.301 73 V C -0.282 175.848 176.094 0.059 0.000 1.034 73 V CA -0.466 61.871 62.300 0.062 0.000 0.865 73 V CB 2.086 33.957 31.823 0.080 0.000 0.995 73 V HN 0.456 nan 8.190 nan 0.000 0.424 74 I N 5.616 126.216 120.570 0.051 0.000 2.355 74 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 74 I C -0.473 175.673 176.117 0.048 0.000 0.999 74 I CA -0.333 60.996 61.300 0.047 0.000 1.163 74 I CB 1.530 39.553 38.000 0.038 0.000 1.316 74 I HN 0.447 nan 8.210 nan 0.000 0.454 75 I N 6.086 126.687 120.570 0.052 0.000 2.304 75 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 75 I C 0.904 177.046 176.117 0.042 0.000 1.018 75 I CA 0.024 61.355 61.300 0.052 0.000 1.260 75 I CB 1.258 39.291 38.000 0.055 0.000 1.390 75 I HN 0.649 nan 8.210 nan 0.000 0.475 76 T N 1.587 116.161 114.554 0.033 0.000 3.170 76 T HA 0.409 4.759 4.350 -0.000 0.000 0.288 76 T C 0.506 175.217 174.700 0.018 0.000 0.992 76 T CA -0.383 61.732 62.100 0.026 0.000 0.909 76 T CB 0.300 69.178 68.868 0.016 0.000 1.133 76 T HN 0.506 nan 8.240 nan 0.000 0.530 77 A N 0.483 123.317 122.820 0.025 0.000 2.425 77 A HA 0.770 5.090 4.320 -0.000 0.000 0.242 77 A C 1.116 178.711 177.584 0.019 0.000 1.077 77 A CA 0.498 52.548 52.037 0.022 0.000 0.781 77 A CB -0.522 18.501 19.000 0.038 0.000 1.020 77 A HN 1.600 nan 8.150 nan 0.000 0.494 78 G N -1.109 107.698 108.800 0.013 0.000 2.270 78 G HA2 0.388 4.348 3.960 -0.000 0.000 0.268 78 G HA3 0.388 4.348 3.960 -0.000 0.000 0.268 78 G C -0.760 174.143 174.900 0.004 0.000 1.312 78 G CA -0.247 44.860 45.100 0.012 0.000 1.050 78 G HN 1.867 nan 8.290 nan 0.000 0.474 79 L N 0.237 121.464 121.223 0.006 0.000 2.429 79 L HA 0.256 4.596 4.340 -0.000 0.000 0.254 79 L C -2.676 174.198 176.870 0.006 0.000 1.287 79 L CA -0.803 54.039 54.840 0.002 0.000 0.812 79 L CB 0.928 42.986 42.059 -0.002 0.000 0.994 79 L HN 0.460 nan 8.230 nan 0.000 0.581 80 P HA 0.073 nan 4.420 nan 0.000 0.272 80 P C -0.471 176.835 177.300 0.009 0.000 1.248 80 P CA -0.161 62.946 63.100 0.012 0.000 0.799 80 P CB 0.340 32.050 31.700 0.017 0.000 0.997 81 R N 0.253 120.759 120.500 0.010 0.000 3.599 81 R HA -0.198 4.142 4.340 -0.000 0.000 0.144 81 R C 0.232 176.536 176.300 0.005 0.000 0.500 81 R CA 0.994 57.099 56.100 0.007 0.000 0.719 81 R CB -1.118 29.185 30.300 0.006 0.000 1.491 81 R HN 0.440 nan 8.270 nan 0.000 0.404 82 K N 3.342 123.745 120.400 0.005 0.000 2.233 82 K HA 0.134 4.453 4.320 -0.000 0.000 0.239 82 K C -1.175 175.427 176.600 0.003 0.000 1.064 82 K CA -1.310 54.980 56.287 0.004 0.000 0.884 82 K CB -0.036 32.466 32.500 0.003 0.000 1.166 82 K HN 0.109 nan 8.250 nan 0.000 0.512 83 P HA 0.022 nan 4.420 nan 0.000 0.249 83 P C -0.366 176.934 177.300 -0.001 0.000 1.227 83 P CA 0.828 63.928 63.100 0.000 0.000 0.753 83 P CB 0.165 31.866 31.700 0.000 0.000 0.966 84 G N -2.537 106.263 108.800 0.000 0.000 5.181 84 G HA2 0.058 4.018 3.960 -0.000 0.000 0.208 84 G HA3 0.058 4.018 3.960 -0.000 0.000 0.208 84 G C -0.074 174.827 174.900 0.002 0.000 0.786 84 G CA -0.376 44.724 45.100 0.000 0.000 0.803 84 G HN 0.033 nan 8.290 nan 0.000 0.404 85 M N 1.328 120.929 119.600 0.003 0.000 2.226 85 M HA 0.304 4.784 4.480 -0.000 0.000 0.324 85 M C 0.428 176.731 176.300 0.005 0.000 1.112 85 M CA 0.590 55.892 55.300 0.004 0.000 1.176 85 M CB 0.831 33.435 32.600 0.006 0.000 1.430 85 M HN 0.051 nan 8.290 nan 0.000 0.462 86 T N 1.906 116.463 114.554 0.006 0.000 2.889 86 T HA 0.258 4.608 4.350 -0.000 0.000 0.291 86 T C 1.198 175.903 174.700 0.009 0.000 0.995 86 T CA -0.503 61.601 62.100 0.007 0.000 1.092 86 T CB 1.054 69.925 68.868 0.006 0.000 0.954 86 T HN 0.594 nan 8.240 nan 0.000 0.506 87 R N 1.015 121.521 120.500 0.010 0.000 2.127 87 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 87 R C 2.212 178.520 176.300 0.014 0.000 1.134 87 R CA 1.364 57.472 56.100 0.014 0.000 0.975 87 R CB -0.040 30.268 30.300 0.014 0.000 0.865 87 R HN 0.650 nan 8.270 nan 0.000 0.447 88 E N 0.996 121.203 120.200 0.012 0.000 2.028 88 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 88 E C 1.605 178.212 176.600 0.011 0.000 0.988 88 E CA 1.681 58.087 56.400 0.011 0.000 0.799 88 E CB -0.251 29.454 29.700 0.009 0.000 0.755 88 E HN 0.101 nan 8.360 nan 0.000 0.447 89 D N -0.353 120.053 120.400 0.010 0.000 2.106 89 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 89 D C 2.001 178.307 176.300 0.010 0.000 0.997 89 D CA 1.347 55.352 54.000 0.009 0.000 0.834 89 D CB -0.400 40.404 40.800 0.007 0.000 0.956 89 D HN 0.281 nan 8.370 nan 0.000 0.448 90 L N 0.229 121.459 121.223 0.012 0.000 2.042 90 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 90 L C 2.319 179.199 176.870 0.016 0.000 1.076 90 L CA 1.452 56.300 54.840 0.014 0.000 0.749 90 L CB -1.048 41.020 42.059 0.016 0.000 0.893 90 L HN 0.206 nan 8.230 nan 0.000 0.432 91 L N -0.928 120.306 121.223 0.017 0.000 2.042 91 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 91 L C 2.282 179.163 176.870 0.017 0.000 1.076 91 L CA 1.989 56.841 54.840 0.019 0.000 0.749 91 L CB -0.543 41.528 42.059 0.020 0.000 0.893 91 L HN 0.281 nan 8.230 nan 0.000 0.432 92 M N -0.893 118.715 119.600 0.014 0.000 2.123 92 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 92 M C 2.178 178.484 176.300 0.010 0.000 1.069 92 M CA 1.387 56.694 55.300 0.012 0.000 1.133 92 M CB -1.256 31.350 32.600 0.010 0.000 1.356 92 M HN 0.162 nan 8.290 nan 0.000 0.415 93 K N 0.806 121.212 120.400 0.010 0.000 1.991 93 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 93 K C 1.723 178.329 176.600 0.010 0.000 1.049 93 K CA 1.387 57.679 56.287 0.009 0.000 0.932 93 K CB -0.943 31.562 32.500 0.009 0.000 0.717 93 K HN 0.309 nan 8.250 nan 0.000 0.441 94 N N 0.923 119.631 118.700 0.013 0.000 2.309 94 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 94 N C 1.575 177.092 175.510 0.012 0.000 1.018 94 N CA 1.116 54.175 53.050 0.015 0.000 0.876 94 N CB -0.275 38.223 38.487 0.019 0.000 0.972 94 N HN 0.228 nan 8.380 nan 0.000 0.434 95 A N 0.247 123.074 122.820 0.012 0.000 1.933 95 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 95 A C 2.326 179.910 177.584 0.001 0.000 1.175 95 A CA 1.746 53.788 52.037 0.009 0.000 0.628 95 A CB -1.036 17.972 19.000 0.014 0.000 0.814 95 A HN 0.342 nan 8.150 nan 0.000 0.444 96 G N -0.214 108.588 108.800 0.002 0.000 2.403 96 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 96 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 96 G C 1.513 176.412 174.900 -0.001 0.000 1.154 96 G CA 0.942 46.040 45.100 -0.003 0.000 0.784 96 G HN 0.460 nan 8.290 nan 0.000 0.538 97 I N 0.497 121.071 120.570 0.006 0.000 2.142 97 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 97 I C 2.764 178.889 176.117 0.014 0.000 1.078 97 I CA 0.627 61.935 61.300 0.014 0.000 1.343 97 I CB -0.324 37.688 38.000 0.019 0.000 1.046 97 I HN 0.005 nan 8.210 nan 0.000 0.405 98 V N 1.971 121.890 119.914 0.009 0.000 2.392 98 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 98 V C 2.509 178.596 176.094 -0.011 0.000 1.059 98 V CA 2.390 64.693 62.300 0.005 0.000 1.051 98 V CB -0.945 30.878 31.823 -0.001 0.000 0.658 98 V HN 0.561 nan 8.190 nan 0.000 0.455 99 K N 0.542 120.929 120.400 -0.023 0.000 2.062 99 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 99 K C 2.133 178.703 176.600 -0.051 0.000 1.051 99 K CA 1.615 57.876 56.287 -0.043 0.000 0.941 99 K CB -0.461 32.012 32.500 -0.045 0.000 0.719 99 K HN 0.385 nan 8.250 nan 0.000 0.440 100 E N 1.688 121.865 120.200 -0.038 0.000 2.085 100 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 100 E C 1.993 178.544 176.600 -0.081 0.000 0.994 100 E CA 1.452 57.821 56.400 -0.052 0.000 0.801 100 E CB -0.032 29.655 29.700 -0.022 0.000 0.743 100 E HN 0.260 nan 8.360 nan 0.000 0.453 101 V N 0.905 120.801 119.914 -0.029 0.000 2.270 101 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 101 V C 2.545 178.606 176.094 -0.055 0.000 1.043 101 V CA 2.155 64.455 62.300 0.001 0.000 1.014 101 V CB -0.864 31.021 31.823 0.103 0.000 0.645 101 V HN 0.326 nan 8.190 nan 0.000 0.447 102 T N -0.266 114.268 114.554 -0.034 0.000 2.720 102 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 102 T C 1.623 176.273 174.700 -0.085 0.000 1.037 102 T CA 1.774 63.851 62.100 -0.037 0.000 1.144 102 T CB -0.405 68.440 68.868 -0.038 0.000 0.864 102 T HN 0.468 nan 8.240 nan 0.000 0.444 103 D N 1.005 121.336 120.400 -0.116 0.000 2.117 103 D HA -0.061 4.579 4.640 -0.000 0.000 0.197 103 D C 2.230 178.410 176.300 -0.199 0.000 0.987 103 D CA 0.711 54.628 54.000 -0.139 0.000 0.829 103 D CB -0.445 40.278 40.800 -0.128 0.000 0.961 103 D HN 0.241 nan 8.370 nan 0.000 0.460 104 N N 0.806 119.318 118.700 -0.313 0.000 2.084 104 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 104 N C 2.119 177.419 175.510 -0.351 0.000 1.030 104 N CA 0.722 53.443 53.050 -0.548 0.000 0.849 104 N CB -0.108 37.587 38.487 -1.321 0.000 1.012 104 N HN 0.327 nan 8.380 nan 0.000 0.423 105 I N -0.922 119.544 120.570 -0.173 0.000 2.394 105 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 105 I C 1.772 177.916 176.117 0.045 0.000 1.136 105 I CA 1.281 62.644 61.300 0.104 0.000 1.425 105 I CB -0.266 37.835 38.000 0.168 0.000 1.079 105 I HN -0.107 nan 8.210 nan 0.000 0.425 106 M N 0.868 120.444 119.600 -0.041 0.000 2.460 106 M HA -0.030 4.450 4.480 -0.000 0.000 0.263 106 M C 1.839 178.076 176.300 -0.105 0.000 1.071 106 M CA 1.265 56.533 55.300 -0.052 0.000 1.096 106 M CB -1.165 31.394 32.600 -0.067 0.000 1.408 106 M HN 0.377 nan 8.290 nan 0.000 0.463 107 K N -1.023 119.253 120.400 -0.206 0.000 2.459 107 K HA -0.023 4.297 4.320 -0.000 0.000 0.193 107 K C 0.953 177.232 176.600 -0.536 0.000 1.030 107 K CA 0.600 56.658 56.287 -0.382 0.000 1.026 107 K CB 0.264 32.447 32.500 -0.527 0.000 0.809 107 K HN 0.454 nan 8.250 nan 0.000 0.504 108 H N -1.409 117.670 119.070 0.014 0.000 3.360 108 H HA 0.261 4.817 4.556 -0.000 0.000 0.262 108 H C -0.274 175.076 175.328 0.037 0.000 1.149 108 H CA -0.017 56.054 56.048 0.038 0.000 1.181 108 H CB 1.269 31.077 29.762 0.077 0.000 1.564 108 H HN -0.122 nan 8.280 nan 0.000 0.565 109 S N 0.511 116.275 115.700 0.106 0.000 2.619 109 S HA 0.293 4.762 4.470 -0.000 0.000 0.280 109 S C 0.686 175.309 174.600 0.038 0.000 1.150 109 S CA -0.743 57.504 58.200 0.078 0.000 0.978 109 S CB 3.058 66.314 63.200 0.092 0.000 1.041 109 S HN 0.131 nan 8.310 nan 0.000 0.485 110 K N 1.921 122.340 120.400 0.030 0.000 2.168 110 K HA 0.173 4.493 4.320 -0.000 0.000 0.201 110 K C 0.664 177.278 176.600 0.023 0.000 1.049 110 K CA 0.399 56.696 56.287 0.016 0.000 0.974 110 K CB 0.141 32.648 32.500 0.012 0.000 0.792 110 K HN 0.511 nan 8.250 nan 0.000 0.463 111 N N 1.321 120.041 118.700 0.032 0.000 2.642 111 N HA 0.161 4.901 4.740 -0.000 0.000 0.308 111 N C -2.787 172.751 175.510 0.046 0.000 1.914 111 N CA -1.103 51.970 53.050 0.038 0.000 0.893 111 N CB 1.008 39.515 38.487 0.034 0.000 1.322 111 N HN -0.000 nan 8.380 nan 0.000 0.490 112 P HA 0.305 nan 4.420 nan 0.000 0.284 112 P C -0.295 177.044 177.300 0.065 0.000 1.258 112 P CA -0.346 62.788 63.100 0.057 0.000 0.824 112 P CB 1.921 33.658 31.700 0.061 0.000 1.038 113 I N 2.463 123.071 120.570 0.063 0.000 2.342 113 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 113 I C 0.572 176.733 176.117 0.074 0.000 1.010 113 I CA -0.666 60.676 61.300 0.071 0.000 1.308 113 I CB 0.587 38.623 38.000 0.060 0.000 1.400 113 I HN 0.123 nan 8.210 nan 0.000 0.488 114 I N 7.467 128.090 120.570 0.090 0.000 2.377 114 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 114 I C -0.302 175.867 176.117 0.087 0.000 0.987 114 I CA -0.481 60.871 61.300 0.087 0.000 1.185 114 I CB 1.524 39.581 38.000 0.095 0.000 1.341 114 I HN 0.373 nan 8.210 nan 0.000 0.455 115 I N 6.649 127.262 120.570 0.073 0.000 2.389 115 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 115 I C -0.406 175.749 176.117 0.063 0.000 0.999 115 I CA -0.749 60.592 61.300 0.069 0.000 1.129 115 I CB 1.966 40.001 38.000 0.058 0.000 1.288 115 I HN 0.209 nan 8.210 nan 0.000 0.444 116 V N 7.150 127.102 119.914 0.063 0.000 2.539 116 V HA 0.296 4.416 4.120 -0.000 0.000 0.292 116 V C 0.587 176.715 176.094 0.056 0.000 1.045 116 V CA -0.253 62.078 62.300 0.053 0.000 0.945 116 V CB 2.036 33.881 31.823 0.038 0.000 0.993 116 V HN 0.609 nan 8.190 nan 0.000 0.464 117 V N 1.203 121.150 119.914 0.054 0.000 3.480 117 V HA 0.089 4.209 4.120 -0.000 0.000 0.263 117 V C 0.874 177.005 176.094 0.062 0.000 1.442 117 V CA 0.151 62.489 62.300 0.063 0.000 1.053 117 V CB 0.917 32.775 31.823 0.058 0.000 0.846 117 V HN 0.806 nan 8.190 nan 0.000 0.440 118 S N 2.006 117.735 115.700 0.049 0.000 2.552 118 S HA 0.140 4.610 4.470 -0.000 0.000 0.289 118 S C 0.068 174.699 174.600 0.052 0.000 1.304 118 S CA 0.224 58.450 58.200 0.044 0.000 1.063 118 S CB 0.051 63.271 63.200 0.033 0.000 0.848 118 S HN 0.567 nan 8.310 nan 0.000 0.499 119 N N 2.998 121.730 118.700 0.053 0.000 2.492 119 N HA 0.331 5.071 4.740 -0.000 0.000 0.289 119 N C -2.699 172.839 175.510 0.047 0.000 1.133 119 N CA -1.783 51.305 53.050 0.064 0.000 0.961 119 N CB 0.839 39.366 38.487 0.067 0.000 1.186 119 N HN 0.365 nan 8.380 nan 0.000 0.493 120 P HA -0.016 nan 4.420 nan 0.000 0.271 120 P C 0.592 177.928 177.300 0.060 0.000 1.233 120 P CA -0.200 62.939 63.100 0.066 0.000 0.764 120 P CB 1.072 32.802 31.700 0.050 0.000 0.825 121 L N 4.648 125.921 121.223 0.084 0.000 1.951 121 L HA -0.242 4.098 4.340 -0.000 0.000 0.222 121 L C 1.958 178.845 176.870 0.027 0.000 1.078 121 L CA 2.194 57.069 54.840 0.058 0.000 0.778 121 L CB -1.082 41.015 42.059 0.064 0.000 0.893 121 L HN 0.312 nan 8.230 nan 0.000 0.436 122 D N -0.498 119.915 120.400 0.022 0.000 2.149 122 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 122 D C 2.253 178.566 176.300 0.021 0.000 1.001 122 D CA 2.262 56.287 54.000 0.043 0.000 0.849 122 D CB -0.161 40.663 40.800 0.041 0.000 0.939 122 D HN 0.494 nan 8.370 nan 0.000 0.449 123 I N 0.403 120.984 120.570 0.019 0.000 2.286 123 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 123 I C 2.389 178.514 176.117 0.013 0.000 1.104 123 I CA 0.553 61.869 61.300 0.026 0.000 1.397 123 I CB -0.109 37.910 38.000 0.031 0.000 1.072 123 I HN -0.054 nan 8.210 nan 0.000 0.417 124 M N 0.010 119.608 119.600 -0.003 0.000 2.229 124 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 124 M C 2.325 178.580 176.300 -0.074 0.000 1.063 124 M CA 1.671 56.960 55.300 -0.017 0.000 1.114 124 M CB -1.556 31.047 32.600 0.005 0.000 1.387 124 M HN 0.203 nan 8.290 nan 0.000 0.420 125 T N -1.121 113.356 114.554 -0.128 0.000 2.867 125 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 125 T C 1.718 176.040 174.700 -0.631 0.000 1.057 125 T CA 1.598 63.546 62.100 -0.255 0.000 1.136 125 T CB -0.389 68.380 68.868 -0.165 0.000 0.874 125 T HN 0.460 nan 8.240 nan 0.000 0.466 126 H N 1.104 119.702 119.070 -0.787 0.000 2.326 126 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 126 H C 2.022 177.247 175.328 -0.172 0.000 1.081 126 H CA 1.385 56.998 56.048 -0.725 0.000 1.334 126 H CB -0.628 28.966 29.762 -0.280 0.000 1.385 126 H HN 0.088 nan 8.280 nan 0.000 0.504 127 V N 1.151 120.951 119.914 -0.191 0.000 2.220 127 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 127 V C 2.813 178.815 176.094 -0.154 0.000 1.049 127 V CA 2.098 64.301 62.300 -0.162 0.000 1.003 127 V CB -1.518 30.272 31.823 -0.055 0.000 0.634 127 V HN 0.718 nan 8.190 nan 0.000 0.444 128 A N -0.821 121.941 122.820 -0.096 0.000 1.927 128 A HA -0.337 3.983 4.320 -0.000 0.000 0.220 128 A C 1.955 179.535 177.584 -0.007 0.000 1.185 128 A CA 2.541 54.553 52.037 -0.042 0.000 0.639 128 A CB -1.088 17.909 19.000 -0.005 0.000 0.820 128 A HN 0.782 nan 8.150 nan 0.000 0.451 129 W N 1.213 122.393 121.300 -0.201 0.000 2.333 129 W HA -0.236 4.424 4.660 -0.000 0.000 0.316 129 W C 2.310 178.766 176.519 -0.106 0.000 1.215 129 W CA 3.045 60.329 57.345 -0.102 0.000 1.278 129 W CB -0.815 28.632 29.460 -0.021 0.000 1.154 129 W HN 0.367 nan 8.180 nan 0.000 0.486 130 V N 0.725 120.355 119.914 -0.474 0.000 2.332 130 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 130 V C 2.427 178.272 176.094 -0.415 0.000 1.055 130 V CA 2.126 64.034 62.300 -0.653 0.000 1.038 130 V CB -1.027 30.502 31.823 -0.489 0.000 0.651 130 V HN 0.134 nan 8.190 nan 0.000 0.450 131 R N 2.015 122.357 120.500 -0.264 0.000 2.066 131 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 131 R C 2.882 179.083 176.300 -0.164 0.000 1.131 131 R CA 2.005 57.996 56.100 -0.182 0.000 0.955 131 R CB -1.723 28.501 30.300 -0.127 0.000 0.851 131 R HN 0.827 nan 8.270 nan 0.000 0.432 132 S N -0.279 115.340 115.700 -0.136 0.000 2.374 132 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 132 S C 1.689 176.224 174.600 -0.109 0.000 1.037 132 S CA 1.739 59.889 58.200 -0.082 0.000 1.024 132 S CB -0.613 62.586 63.200 -0.003 0.000 0.861 132 S HN 0.596 nan 8.310 nan 0.000 0.456 133 G N 0.654 109.331 108.800 -0.205 0.000 2.162 133 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.260 133 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.260 133 G C -0.022 174.820 174.900 -0.096 0.000 0.976 133 G CA 0.514 45.497 45.100 -0.195 0.000 0.655 133 G HN 0.611 nan 8.290 nan 0.000 0.533 134 L N 0.299 121.510 121.223 -0.020 0.000 2.416 134 L HA 0.516 4.856 4.340 -0.000 0.000 0.262 134 L C -1.675 175.344 176.870 0.249 0.000 1.093 134 L CA -2.404 52.496 54.840 0.100 0.000 0.801 134 L CB 0.666 42.804 42.059 0.132 0.000 1.191 134 L HN -0.144 nan 8.230 nan 0.000 0.459 135 P HA 0.018 nan 4.420 nan 0.000 0.269 135 P C -0.129 177.408 177.300 0.395 0.000 1.209 135 P CA -0.335 62.944 63.100 0.299 0.000 0.776 135 P CB 0.422 32.216 31.700 0.157 0.000 0.876 136 K N 1.562 122.178 120.400 0.360 0.000 2.281 136 K HA -0.207 4.113 4.320 -0.000 0.000 0.203 136 K C 0.675 177.231 176.600 -0.074 0.000 1.046 136 K CA 1.657 57.863 56.287 -0.135 0.000 0.938 136 K CB -0.364 31.762 32.500 -0.622 0.000 0.737 136 K HN 0.251 nan 8.250 nan 0.000 0.458 137 E N 0.950 121.155 120.200 0.008 0.000 2.472 137 E HA -0.046 4.304 4.350 -0.000 0.000 0.200 137 E C 0.798 177.428 176.600 0.050 0.000 1.046 137 E CA 0.681 57.084 56.400 0.006 0.000 0.871 137 E CB 0.128 29.836 29.700 0.014 0.000 0.806 137 E HN 0.376 nan 8.360 nan 0.000 0.533 138 R N -0.217 120.343 120.500 0.100 0.000 2.577 138 R HA 0.265 4.604 4.340 -0.000 0.000 0.344 138 R C -0.712 175.674 176.300 0.142 0.000 1.037 138 R CA -0.039 56.127 56.100 0.110 0.000 1.102 138 R CB 1.252 31.619 30.300 0.111 0.000 1.313 138 R HN -0.108 nan 8.270 nan 0.000 0.561 139 V N 3.285 123.301 119.914 0.170 0.000 2.488 139 V HA 0.459 4.579 4.120 -0.000 0.000 0.293 139 V C -0.295 175.924 176.094 0.210 0.000 1.027 139 V CA -0.884 61.543 62.300 0.212 0.000 0.862 139 V CB 1.705 33.737 31.823 0.348 0.000 1.008 139 V HN 0.201 nan 8.190 nan 0.000 0.428 140 I N 1.403 122.068 120.570 0.159 0.000 2.969 140 I HA 1.059 5.229 4.170 -0.000 0.000 0.307 140 I C 0.080 176.271 176.117 0.123 0.000 1.149 140 I CA -0.804 60.586 61.300 0.149 0.000 1.008 140 I CB 2.658 40.712 38.000 0.090 0.000 1.232 140 I HN 0.599 nan 8.210 nan 0.000 0.435 141 G N 3.743 112.615 108.800 0.120 0.000 2.453 141 G HA2 0.595 4.555 3.960 -0.000 0.000 0.323 141 G HA3 0.595 4.555 3.960 -0.000 0.000 0.323 141 G C -1.046 173.894 174.900 0.068 0.000 1.198 141 G CA -0.734 44.418 45.100 0.086 0.000 0.959 141 G HN 0.557 nan 8.290 nan 0.000 0.482 142 M N 1.935 121.575 119.600 0.066 0.000 2.129 142 M HA 0.640 5.120 4.480 -0.000 0.000 0.348 142 M C 0.107 176.457 176.300 0.082 0.000 1.116 142 M CA -0.663 54.676 55.300 0.066 0.000 1.022 142 M CB 0.931 33.573 32.600 0.070 0.000 1.599 142 M HN 0.750 nan 8.290 nan 0.000 0.449 143 A N 4.055 126.909 122.820 0.058 0.000 1.461 143 A HA 0.306 4.626 4.320 -0.000 0.000 0.209 143 A C 1.339 178.954 177.584 0.052 0.000 1.769 143 A CA 0.559 52.628 52.037 0.053 0.000 1.456 143 A CB -1.009 17.862 19.000 -0.216 0.000 1.363 143 A HN 0.753 nan 8.150 nan 0.000 0.395 144 G N 0.475 109.273 108.800 -0.004 0.000 2.469 144 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 144 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 144 G C 1.439 176.367 174.900 0.047 0.000 1.150 144 G CA 1.908 47.018 45.100 0.016 0.000 0.763 144 G HN 0.530 nan 8.290 nan 0.000 0.561 145 V N 0.691 120.631 119.914 0.043 0.000 2.343 145 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 145 V C 2.663 178.786 176.094 0.047 0.000 1.051 145 V CA 1.669 63.991 62.300 0.036 0.000 1.036 145 V CB -0.505 31.335 31.823 0.029 0.000 0.654 145 V HN 0.372 nan 8.190 nan 0.000 0.451 146 L N 0.493 121.760 121.223 0.073 0.000 2.017 146 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 146 L C 2.149 179.061 176.870 0.071 0.000 1.073 146 L CA 2.076 56.959 54.840 0.072 0.000 0.745 146 L CB -1.006 41.115 42.059 0.103 0.000 0.894 146 L HN 0.306 nan 8.230 nan 0.000 0.432 147 D N 0.018 120.492 120.400 0.123 0.000 2.117 147 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 147 D C 2.159 178.529 176.300 0.117 0.000 0.987 147 D CA 1.562 55.636 54.000 0.123 0.000 0.829 147 D CB -0.175 40.719 40.800 0.156 0.000 0.961 147 D HN 0.517 nan 8.370 nan 0.000 0.460 148 A N 1.327 124.213 122.820 0.111 0.000 1.902 148 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 148 A C 2.365 179.978 177.584 0.048 0.000 1.181 148 A CA 2.239 54.343 52.037 0.112 0.000 0.623 148 A CB -0.695 18.339 19.000 0.057 0.000 0.818 148 A HN 0.241 nan 8.150 nan 0.000 0.443 149 A N -0.175 122.648 122.820 0.004 0.000 1.883 149 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 149 A C 2.277 179.778 177.584 -0.137 0.000 1.186 149 A CA 1.579 53.587 52.037 -0.049 0.000 0.624 149 A CB -0.501 18.477 19.000 -0.036 0.000 0.822 149 A HN 0.547 nan 8.150 nan 0.000 0.444 150 R N -1.979 118.412 120.500 -0.183 0.000 2.073 150 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 150 R C 2.028 177.886 176.300 -0.736 0.000 1.134 150 R CA 1.447 57.236 56.100 -0.519 0.000 0.952 150 R CB -0.626 29.459 30.300 -0.358 0.000 0.850 150 R HN 0.528 nan 8.270 nan 0.000 0.433 151 F N 2.190 121.914 119.950 -0.377 0.000 2.091 151 F HA -0.215 4.312 4.527 -0.000 0.000 0.299 151 F C 2.167 177.883 175.800 -0.140 0.000 1.103 151 F CA 1.620 59.535 58.000 -0.140 0.000 1.228 151 F CB -0.365 38.629 39.000 -0.010 0.000 0.984 151 F HN -0.137 nan 8.300 nan 0.000 0.477 152 R N 0.004 120.510 120.500 0.011 0.000 2.081 152 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 152 R C 2.592 178.861 176.300 -0.051 0.000 1.131 152 R CA 1.716 57.779 56.100 -0.062 0.000 0.960 152 R CB -0.824 29.428 30.300 -0.081 0.000 0.856 152 R HN 0.421 nan 8.270 nan 0.000 0.436 153 S N 0.205 115.813 115.700 -0.154 0.000 2.399 153 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 153 S C 1.916 176.550 174.600 0.056 0.000 1.022 153 S CA 0.981 59.114 58.200 -0.111 0.000 0.983 153 S CB -0.570 62.508 63.200 -0.205 0.000 0.803 153 S HN 0.325 nan 8.310 nan 0.000 0.480 154 F N 1.272 121.287 119.950 0.108 0.000 2.163 154 F HA 0.167 4.694 4.527 -0.000 0.000 0.297 154 F C 2.353 178.216 175.800 0.105 0.000 1.094 154 F CA 0.506 58.570 58.000 0.107 0.000 1.290 154 F CB -0.326 38.755 39.000 0.136 0.000 1.017 154 F HN 0.173 nan 8.300 nan 0.000 0.483 155 I N 0.360 121.110 120.570 0.300 0.000 2.361 155 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 155 I C 2.673 178.850 176.117 0.101 0.000 1.133 155 I CA 1.002 62.403 61.300 0.169 0.000 1.413 155 I CB -0.592 37.446 38.000 0.065 0.000 1.073 155 I HN 0.093 nan 8.210 nan 0.000 0.424 156 A N 0.940 123.810 122.820 0.083 0.000 1.902 156 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 156 A C 2.333 179.955 177.584 0.064 0.000 1.181 156 A CA 1.604 53.671 52.037 0.051 0.000 0.623 156 A CB -0.555 18.462 19.000 0.029 0.000 0.818 156 A HN 0.353 nan 8.150 nan 0.000 0.443 157 M N -1.209 118.451 119.600 0.099 0.000 2.229 157 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 157 M C 2.047 178.390 176.300 0.072 0.000 1.063 157 M CA 1.779 57.132 55.300 0.088 0.000 1.114 157 M CB -0.302 32.371 32.600 0.121 0.000 1.387 157 M HN 0.424 nan 8.290 nan 0.000 0.420 158 E N 1.098 121.350 120.200 0.087 0.000 2.072 158 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 158 E C 1.632 178.260 176.600 0.047 0.000 0.982 158 E CA 1.248 57.688 56.400 0.067 0.000 0.803 158 E CB -0.010 29.741 29.700 0.085 0.000 0.755 158 E HN 0.499 nan 8.360 nan 0.000 0.453 159 L N -1.668 119.581 121.223 0.044 0.000 2.638 159 L HA 0.342 4.682 4.340 -0.000 0.000 0.232 159 L C 1.055 177.939 176.870 0.022 0.000 1.099 159 L CA 0.192 55.049 54.840 0.029 0.000 0.883 159 L CB 0.380 42.454 42.059 0.024 0.000 1.136 159 L HN 0.314 nan 8.230 nan 0.000 0.492 160 G N 1.835 110.651 108.800 0.025 0.000 2.272 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.280 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.280 160 G C -0.048 174.858 174.900 0.011 0.000 1.067 160 G CA 0.355 45.466 45.100 0.018 0.000 0.902 160 G HN 0.277 nan 8.290 nan 0.000 0.500 161 V N -2.935 116.986 119.914 0.011 0.000 2.914 161 V HA 0.916 5.036 4.120 -0.000 0.000 0.314 161 V C 0.759 176.852 176.094 -0.001 0.000 1.084 161 V CA -0.337 61.964 62.300 0.003 0.000 0.963 161 V CB 1.640 33.462 31.823 -0.001 0.000 1.025 161 V HN 1.410 nan 8.190 nan 0.000 0.432 162 S N 2.909 118.605 115.700 -0.006 0.000 2.558 162 S HA 0.146 4.616 4.470 -0.000 0.000 0.288 162 S C 1.022 175.612 174.600 -0.016 0.000 1.318 162 S CA 0.087 58.281 58.200 -0.010 0.000 1.056 162 S CB 0.152 63.345 63.200 -0.013 0.000 0.853 162 S HN 0.777 nan 8.310 nan 0.000 0.505 163 M N 3.322 122.911 119.600 -0.019 0.000 2.460 163 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 163 M C 2.244 178.524 176.300 -0.033 0.000 1.071 163 M CA 1.059 56.342 55.300 -0.028 0.000 1.096 163 M CB -0.255 32.326 32.600 -0.031 0.000 1.408 163 M HN 0.843 nan 8.290 nan 0.000 0.463 164 Q N 0.616 120.399 119.800 -0.028 0.000 2.291 164 Q HA -0.149 4.191 4.340 -0.000 0.000 0.205 164 Q C 0.273 176.254 176.000 -0.032 0.000 0.970 164 Q CA 0.984 56.770 55.803 -0.029 0.000 0.876 164 Q CB 0.322 29.046 28.738 -0.024 0.000 0.935 164 Q HN 0.421 nan 8.270 nan 0.000 0.455 165 D N 0.041 120.422 120.400 -0.030 0.000 2.427 165 D HA 0.192 4.832 4.640 -0.000 0.000 0.224 165 D C -0.420 175.856 176.300 -0.040 0.000 1.157 165 D CA 0.227 54.208 54.000 -0.031 0.000 0.828 165 D CB 0.394 41.180 40.800 -0.024 0.000 0.974 165 D HN 0.264 nan 8.370 nan 0.000 0.498 166 I N 0.624 121.163 120.570 -0.051 0.000 2.465 166 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 166 I C -0.187 175.878 176.117 -0.088 0.000 1.014 166 I CA -0.874 60.383 61.300 -0.072 0.000 1.093 166 I CB 1.896 39.849 38.000 -0.077 0.000 1.267 166 I HN -0.295 nan 8.210 nan 0.000 0.431 167 N N 4.478 123.115 118.700 -0.104 0.000 2.372 167 N HA 0.735 5.475 4.740 -0.000 0.000 0.291 167 N C -1.214 174.197 175.510 -0.165 0.000 1.024 167 N CA -0.352 52.636 53.050 -0.104 0.000 0.873 167 N CB 1.766 40.208 38.487 -0.075 0.000 1.206 167 N HN 0.723 nan 8.380 nan 0.000 0.486 168 A N 2.776 125.502 122.820 -0.157 0.000 2.332 168 A HA 0.397 4.717 4.320 -0.000 0.000 0.300 168 A C -0.810 176.745 177.584 -0.049 0.000 1.153 168 A CA -0.685 51.213 52.037 -0.232 0.000 0.764 168 A CB 0.425 19.261 19.000 -0.272 0.000 1.174 168 A HN 0.794 nan 8.150 nan 0.000 0.467 169 C N 3.878 123.180 119.300 0.004 0.000 2.303 169 C HA 0.675 5.135 4.460 -0.000 0.000 0.341 169 C C -0.343 174.731 174.990 0.140 0.000 1.244 169 C CA 0.027 59.098 59.018 0.088 0.000 1.765 169 C CB -1.136 26.704 27.740 0.167 0.000 2.379 169 C HN 0.644 nan 8.230 nan 0.000 0.530 170 V N 8.664 128.647 119.914 0.115 0.000 2.482 170 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 170 V C -0.047 176.073 176.094 0.043 0.000 1.026 170 V CA -0.293 62.075 62.300 0.113 0.000 0.856 170 V CB 1.258 33.167 31.823 0.143 0.000 1.001 170 V HN 0.804 nan 8.190 nan 0.000 0.424 171 L N 3.193 124.423 121.223 0.012 0.000 2.341 171 L HA 0.992 5.332 4.340 -0.000 0.000 0.267 171 L C 1.198 178.027 176.870 -0.069 0.000 1.022 171 L CA -0.165 54.644 54.840 -0.051 0.000 0.844 171 L CB 1.280 43.274 42.059 -0.108 0.000 1.436 171 L HN 0.829 nan 8.230 nan 0.000 0.483 172 G N -0.378 108.359 108.800 -0.105 0.000 2.509 172 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.259 172 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.259 172 G C 0.018 174.854 174.900 -0.107 0.000 1.169 172 G CA -0.167 44.876 45.100 -0.095 0.000 0.953 172 G HN 1.128 nan 8.290 nan 0.000 0.563 173 G N -2.211 106.525 108.800 -0.107 0.000 3.211 173 G HA2 0.645 4.605 3.960 -0.000 0.000 0.167 173 G HA3 0.645 4.605 3.960 -0.000 0.000 0.167 173 G C -0.589 174.191 174.900 -0.200 0.000 1.212 173 G CA 0.080 45.068 45.100 -0.187 0.000 0.928 173 G HN 0.853 nan 8.290 nan 0.000 0.607 174 H N -0.772 118.306 119.070 0.012 0.000 2.544 174 H HA 0.543 5.099 4.556 -0.000 0.000 0.342 174 H C 1.206 176.537 175.328 0.004 0.000 1.185 174 H CA 0.290 56.344 56.048 0.011 0.000 1.264 174 H CB 0.962 30.734 29.762 0.017 0.000 1.607 174 H HN 1.057 nan 8.280 nan 0.000 0.550 175 G N 1.482 110.372 108.800 0.150 0.000 2.651 175 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.315 175 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.315 175 G C 0.941 175.865 174.900 0.039 0.000 1.258 175 G CA 0.764 45.904 45.100 0.068 0.000 1.002 175 G HN 0.659 nan 8.290 nan 0.000 0.551 176 D N 0.954 121.370 120.400 0.026 0.000 2.182 176 D HA 0.024 4.664 4.640 -0.000 0.000 0.201 176 D C 2.647 178.953 176.300 0.009 0.000 0.986 176 D CA 1.800 55.808 54.000 0.012 0.000 0.847 176 D CB -0.505 40.301 40.800 0.009 0.000 0.942 176 D HN 0.740 nan 8.370 nan 0.000 0.467 177 A N 0.301 123.129 122.820 0.015 0.000 2.206 177 A HA 0.032 4.352 4.320 -0.000 0.000 0.211 177 A C 1.270 178.846 177.584 -0.012 0.000 1.158 177 A CA -0.097 51.940 52.037 -0.001 0.000 0.761 177 A CB -0.314 18.684 19.000 -0.003 0.000 0.801 177 A HN 0.165 nan 8.150 nan 0.000 0.473 178 M N 1.157 120.759 119.600 0.003 0.000 2.219 178 M HA 0.254 4.734 4.480 -0.000 0.000 0.353 178 M C -1.229 175.068 176.300 -0.005 0.000 1.304 178 M CA 0.387 55.687 55.300 -0.000 0.000 1.115 178 M CB 0.684 33.302 32.600 0.030 0.000 1.664 178 M HN -0.009 nan 8.290 nan 0.000 0.459 179 V N 8.142 128.051 119.914 -0.008 0.000 2.266 179 V HA 0.336 4.456 4.120 -0.000 0.000 0.266 179 V C -2.184 173.929 176.094 0.032 0.000 1.036 179 V CA -1.303 60.996 62.300 -0.001 0.000 0.828 179 V CB 0.467 32.274 31.823 -0.026 0.000 1.081 179 V HN 0.718 nan 8.190 nan 0.000 0.449 180 P HA 0.185 nan 4.420 nan 0.000 0.276 180 P C -0.405 176.972 177.300 0.128 0.000 1.235 180 P CA 0.026 63.212 63.100 0.142 0.000 0.772 180 P CB 1.935 33.719 31.700 0.141 0.000 0.871 181 V N 5.445 125.440 119.914 0.135 0.000 2.270 181 V HA -0.003 4.117 4.120 -0.000 0.000 0.263 181 V C 1.931 178.051 176.094 0.043 0.000 1.066 181 V CA -0.181 62.152 62.300 0.055 0.000 0.857 181 V CB 0.644 32.502 31.823 0.058 0.000 1.099 181 V HN 0.337 nan 8.190 nan 0.000 0.476 182 V N 3.746 123.693 119.914 0.054 0.000 2.380 182 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 182 V C 2.446 178.516 176.094 -0.039 0.000 1.063 182 V CA 2.485 64.816 62.300 0.052 0.000 1.055 182 V CB -0.601 31.260 31.823 0.063 0.000 0.657 182 V HN 0.925 nan 8.190 nan 0.000 0.455 183 K N -0.331 119.978 120.400 -0.152 0.000 2.103 183 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 183 K C 1.533 178.026 176.600 -0.177 0.000 1.048 183 K CA 1.896 58.026 56.287 -0.261 0.000 0.930 183 K CB -0.222 31.965 32.500 -0.522 0.000 0.716 183 K HN 0.637 nan 8.250 nan 0.000 0.444 184 Y N 0.294 120.596 120.300 0.003 0.000 2.625 184 Y HA 0.163 4.713 4.550 -0.000 0.000 0.285 184 Y C -0.212 175.655 175.900 -0.055 0.000 1.168 184 Y CA -0.903 57.186 58.100 -0.017 0.000 1.250 184 Y CB 1.032 39.489 38.460 -0.004 0.000 1.130 184 Y HN -0.146 nan 8.280 nan 0.000 0.526 185 T N 1.472 116.045 114.554 0.032 0.000 2.753 185 T HA 0.285 4.635 4.350 -0.000 0.000 0.297 185 T C 0.272 174.916 174.700 -0.093 0.000 0.981 185 T CA -0.448 61.587 62.100 -0.108 0.000 0.956 185 T CB 0.774 69.489 68.868 -0.255 0.000 0.936 185 T HN 0.288 nan 8.240 nan 0.000 0.463 186 T N -0.238 114.263 114.554 -0.088 0.000 2.907 186 T HA 0.780 5.130 4.350 -0.000 0.000 0.290 186 T C -0.787 173.871 174.700 -0.070 0.000 1.066 186 T CA -0.808 61.256 62.100 -0.059 0.000 1.012 186 T CB 1.548 70.402 68.868 -0.025 0.000 1.184 186 T HN 0.201 nan 8.240 nan 0.000 0.522 187 V N 1.521 121.408 119.914 -0.045 0.000 2.398 187 V HA 0.669 4.789 4.120 -0.000 0.000 0.282 187 V C 0.631 176.710 176.094 -0.025 0.000 1.014 187 V CA -0.164 62.113 62.300 -0.038 0.000 0.838 187 V CB 0.171 31.977 31.823 -0.028 0.000 1.018 187 V HN 1.746 nan 8.190 nan 0.000 0.432 188 A N 3.827 126.631 122.820 -0.027 0.000 2.869 188 A HA 0.053 4.373 4.320 -0.000 0.000 0.280 188 A C 1.809 179.383 177.584 -0.017 0.000 1.458 188 A CA 1.402 53.427 52.037 -0.020 0.000 0.776 188 A CB -1.515 17.476 19.000 -0.015 0.000 1.028 188 A HN 2.575 nan 8.150 nan 0.000 0.547 189 G N -2.535 106.254 108.800 -0.019 0.000 2.225 189 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 189 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 189 G C 0.037 174.935 174.900 -0.003 0.000 0.988 189 G CA 0.336 45.429 45.100 -0.012 0.000 0.625 189 G HN 1.458 nan 8.290 nan 0.000 0.527 190 I N 2.234 122.800 120.570 -0.006 0.000 2.352 190 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 190 I C -2.019 174.097 176.117 -0.002 0.000 1.036 190 I CA -3.372 57.928 61.300 -0.001 0.000 1.336 190 I CB 0.460 38.459 38.000 -0.003 0.000 1.407 190 I HN -0.140 nan 8.210 nan 0.000 0.497 191 P HA 0.120 nan 4.420 nan 0.000 0.265 191 P C 1.365 178.662 177.300 -0.004 0.000 1.193 191 P CA -0.073 63.029 63.100 0.004 0.000 0.765 191 P CB 0.570 32.278 31.700 0.013 0.000 0.823 192 I N 0.860 121.421 120.570 -0.015 0.000 2.567 192 I HA -0.205 3.965 4.170 -0.000 0.000 0.257 192 I C 1.590 177.714 176.117 0.013 0.000 1.184 192 I CA 1.677 62.974 61.300 -0.005 0.000 1.451 192 I CB -0.884 37.109 38.000 -0.011 0.000 1.089 192 I HN 0.225 nan 8.210 nan 0.000 0.441 193 S N 0.560 116.266 115.700 0.011 0.000 2.447 193 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 193 S C 1.353 175.960 174.600 0.011 0.000 1.006 193 S CA 1.221 59.430 58.200 0.014 0.000 0.957 193 S CB -0.503 62.702 63.200 0.008 0.000 0.773 193 S HN 0.462 nan 8.310 nan 0.000 0.507 194 D N 1.109 121.514 120.400 0.008 0.000 2.317 194 D HA 0.205 4.845 4.640 -0.000 0.000 0.211 194 D C 1.611 177.916 176.300 0.009 0.000 0.966 194 D CA 0.621 54.626 54.000 0.008 0.000 0.876 194 D CB 0.001 40.805 40.800 0.007 0.000 0.927 194 D HN 0.434 nan 8.370 nan 0.000 0.519 195 L N -1.137 120.092 121.223 0.010 0.000 2.467 195 L HA 0.263 4.603 4.340 -0.000 0.000 0.213 195 L C 0.478 177.358 176.870 0.017 0.000 1.053 195 L CA 0.219 55.066 54.840 0.012 0.000 0.847 195 L CB 0.349 42.414 42.059 0.009 0.000 1.075 195 L HN -0.134 nan 8.230 nan 0.000 0.479 196 L N 0.388 121.625 121.223 0.023 0.000 2.333 196 L HA 0.482 4.822 4.340 -0.000 0.000 0.269 196 L C -2.364 174.523 176.870 0.028 0.000 1.010 196 L CA -1.970 52.888 54.840 0.029 0.000 0.818 196 L CB 1.749 43.835 42.059 0.044 0.000 1.306 196 L HN -0.210 nan 8.230 nan 0.000 0.430 197 P HA 0.063 nan 4.420 nan 0.000 0.271 197 P C 0.165 177.480 177.300 0.025 0.000 1.216 197 P CA -0.264 62.848 63.100 0.020 0.000 0.776 197 P CB 1.350 33.060 31.700 0.016 0.000 0.881 198 A N 3.298 126.130 122.820 0.021 0.000 1.997 198 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 198 A C 1.947 179.543 177.584 0.020 0.000 1.172 198 A CA 1.934 53.984 52.037 0.022 0.000 0.645 198 A CB -1.002 18.007 19.000 0.015 0.000 0.813 198 A HN 0.552 nan 8.150 nan 0.000 0.454 199 E N -0.583 119.625 120.200 0.014 0.000 2.077 199 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 199 E C 2.127 178.733 176.600 0.010 0.000 0.989 199 E CA 1.808 58.213 56.400 0.008 0.000 0.800 199 E CB -0.689 29.014 29.700 0.004 0.000 0.746 199 E HN 0.604 nan 8.360 nan 0.000 0.452 200 T N 0.807 115.372 114.554 0.019 0.000 2.777 200 T HA -0.031 4.319 4.350 -0.000 0.000 0.266 200 T C 1.952 176.678 174.700 0.044 0.000 1.040 200 T CA 0.837 62.952 62.100 0.025 0.000 1.141 200 T CB -0.234 68.653 68.868 0.032 0.000 0.868 200 T HN 0.075 nan 8.240 nan 0.000 0.444 201 I N 1.666 122.272 120.570 0.061 0.000 2.208 201 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 201 I C 2.277 178.433 176.117 0.066 0.000 1.097 201 I CA 1.261 62.621 61.300 0.101 0.000 1.363 201 I CB -0.442 37.620 38.000 0.103 0.000 1.051 201 I HN 0.185 nan 8.210 nan 0.000 0.413 202 D N 1.172 121.588 120.400 0.027 0.000 2.144 202 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 202 D C 2.129 178.409 176.300 -0.034 0.000 0.984 202 D CA 1.202 55.200 54.000 -0.005 0.000 0.834 202 D CB -0.196 40.600 40.800 -0.007 0.000 0.955 202 D HN 0.403 nan 8.370 nan 0.000 0.465 203 K N 0.423 120.806 120.400 -0.029 0.000 2.097 203 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 203 K C 2.377 178.921 176.600 -0.093 0.000 1.049 203 K CA 0.498 56.749 56.287 -0.060 0.000 0.933 203 K CB -0.065 32.405 32.500 -0.051 0.000 0.717 203 K HN 0.173 nan 8.250 nan 0.000 0.442 204 L N 0.640 121.837 121.223 -0.043 0.000 2.056 204 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 204 L C 2.382 179.129 176.870 -0.205 0.000 1.078 204 L CA 0.780 55.604 54.840 -0.026 0.000 0.749 204 L CB -0.481 41.703 42.059 0.209 0.000 0.901 204 L HN -0.035 nan 8.230 nan 0.000 0.433 205 V N -0.381 119.381 119.914 -0.254 0.000 2.427 205 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 205 V C 2.508 178.462 176.094 -0.234 0.000 1.051 205 V CA 1.498 63.562 62.300 -0.393 0.000 1.048 205 V CB -0.387 31.313 31.823 -0.204 0.000 0.666 205 V HN 0.411 nan 8.190 nan 0.000 0.456 206 E N -0.082 120.030 120.200 -0.147 0.000 2.152 206 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 206 E C 2.284 178.821 176.600 -0.104 0.000 0.983 206 E CA 0.773 57.111 56.400 -0.104 0.000 0.818 206 E CB -0.300 29.350 29.700 -0.082 0.000 0.758 206 E HN 0.509 nan 8.360 nan 0.000 0.467 207 R N 0.567 120.975 120.500 -0.154 0.000 2.092 207 R HA -0.084 4.255 4.340 -0.000 0.000 0.231 207 R C 2.057 178.370 176.300 0.021 0.000 1.119 207 R CA 1.657 57.638 56.100 -0.199 0.000 0.970 207 R CB -0.085 29.877 30.300 -0.563 0.000 0.864 207 R HN 0.060 nan 8.270 nan 0.000 0.440 208 T N 0.396 115.002 114.554 0.087 0.000 2.746 208 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 208 T C 1.736 176.468 174.700 0.054 0.000 1.039 208 T CA 1.343 63.534 62.100 0.153 0.000 1.142 208 T CB -0.230 68.545 68.868 -0.156 0.000 0.866 208 T HN 0.317 nan 8.240 nan 0.000 0.444 209 R N 1.330 121.819 120.500 -0.018 0.000 2.096 209 R HA -0.057 4.283 4.340 -0.000 0.000 0.240 209 R C 0.833 177.143 176.300 0.017 0.000 1.139 209 R CA 1.391 57.492 56.100 0.001 0.000 0.952 209 R CB -0.063 30.222 30.300 -0.025 0.000 0.854 209 R HN 0.280 nan 8.270 nan 0.000 0.436 210 N N -0.270 118.432 118.700 0.003 0.000 2.376 210 N HA 0.055 4.795 4.740 -0.000 0.000 0.249 210 N C 0.709 176.230 175.510 0.018 0.000 1.140 210 N CA 0.351 53.399 53.050 -0.003 0.000 0.870 210 N CB 1.205 39.678 38.487 -0.024 0.000 1.124 210 N HN 0.321 nan 8.380 nan 0.000 0.505 211 G N 0.672 109.510 108.800 0.063 0.000 2.418 211 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 211 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 211 G C 1.501 176.438 174.900 0.062 0.000 1.158 211 G CA 0.965 46.140 45.100 0.125 0.000 0.771 211 G HN 0.390 nan 8.290 nan 0.000 0.545 212 G N 1.041 109.839 108.800 -0.004 0.000 2.418 212 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 212 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 212 G C 2.040 176.936 174.900 -0.007 0.000 1.158 212 G CA 1.468 46.552 45.100 -0.027 0.000 0.771 212 G HN 0.634 nan 8.290 nan 0.000 0.545 213 A N 0.727 123.539 122.820 -0.014 0.000 1.933 213 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 213 A C 2.133 179.702 177.584 -0.025 0.000 1.175 213 A CA 2.002 54.027 52.037 -0.020 0.000 0.628 213 A CB -0.431 18.553 19.000 -0.027 0.000 0.814 213 A HN 0.508 nan 8.150 nan 0.000 0.444 214 E N -0.250 119.945 120.200 -0.009 0.000 2.110 214 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 214 E C 1.742 178.362 176.600 0.033 0.000 0.988 214 E CA 1.310 57.700 56.400 -0.016 0.000 0.804 214 E CB -0.119 29.604 29.700 0.037 0.000 0.745 214 E HN 0.500 nan 8.360 nan 0.000 0.458 215 I N 0.819 121.436 120.570 0.079 0.000 2.163 215 I HA -0.202 3.968 4.170 -0.000 0.000 0.240 215 I C 2.537 178.706 176.117 0.087 0.000 1.081 215 I CA 0.717 62.088 61.300 0.118 0.000 1.353 215 I CB -1.265 36.779 38.000 0.073 0.000 1.054 215 I HN 0.100 nan 8.210 nan 0.000 0.407 216 V N 1.121 121.058 119.914 0.040 0.000 2.324 216 V HA -0.273 3.847 4.120 -0.000 0.000 0.250 216 V C 2.672 178.768 176.094 0.003 0.000 1.060 216 V CA 1.943 64.260 62.300 0.027 0.000 1.042 216 V CB -0.708 31.120 31.823 0.008 0.000 0.650 216 V HN 0.457 nan 8.190 nan 0.000 0.450 217 E N -0.689 119.476 120.200 -0.058 0.000 2.160 217 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 217 E C 2.100 178.614 176.600 -0.144 0.000 0.991 217 E CA 1.528 57.845 56.400 -0.139 0.000 0.810 217 E CB -0.110 29.441 29.700 -0.249 0.000 0.742 217 E HN 0.724 nan 8.360 nan 0.000 0.466 218 H N -0.324 118.756 119.070 0.016 0.000 2.370 218 H HA 0.085 4.641 4.556 -0.000 0.000 0.304 218 H C 2.316 177.660 175.328 0.027 0.000 1.055 218 H CA 0.661 56.721 56.048 0.019 0.000 1.373 218 H CB -0.064 29.710 29.762 0.020 0.000 1.423 218 H HN 0.150 nan 8.280 nan 0.000 0.533 219 L N 0.622 121.942 121.223 0.162 0.000 2.376 219 L HA -0.142 4.198 4.340 -0.000 0.000 0.219 219 L C 1.294 178.212 176.870 0.081 0.000 1.133 219 L CA 0.582 55.491 54.840 0.116 0.000 0.816 219 L CB -0.027 42.103 42.059 0.118 0.000 0.933 219 L HN 0.147 nan 8.230 nan 0.000 0.449 220 K N -1.183 119.254 120.400 0.061 0.000 4.770 220 K HA -0.255 4.065 4.320 -0.000 0.000 0.417 220 K C 0.325 176.945 176.600 0.033 0.000 0.474 220 K CA 1.780 58.090 56.287 0.038 0.000 1.797 220 K CB -0.994 31.529 32.500 0.038 0.000 1.001 220 K HN 0.435 nan 8.250 nan 0.000 0.567 221 Q N -0.515 119.311 119.800 0.044 0.000 2.372 221 Q HA 0.562 4.902 4.340 -0.000 0.000 0.273 221 Q C 0.498 176.528 176.000 0.050 0.000 1.078 221 Q CA -0.124 55.701 55.803 0.037 0.000 0.806 221 Q CB 2.596 31.352 28.738 0.030 0.000 1.332 221 Q HN 0.446 nan 8.270 nan 0.000 0.435 222 G N 1.469 110.293 108.800 0.039 0.000 2.520 222 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.248 222 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.248 222 G C -0.411 174.527 174.900 0.064 0.000 1.161 222 G CA -0.174 44.954 45.100 0.047 0.000 0.946 222 G HN 1.404 nan 8.290 nan 0.000 0.565 223 S N -1.816 113.950 115.700 0.109 0.000 2.655 223 S HA 0.785 5.255 4.470 -0.000 0.000 0.263 223 S C -0.090 174.611 174.600 0.169 0.000 1.091 223 S CA 0.440 58.703 58.200 0.105 0.000 0.865 223 S CB 0.624 63.860 63.200 0.059 0.000 1.146 223 S HN 2.589 nan 8.310 nan 0.000 0.482 224 A N 0.487 123.359 122.820 0.087 0.000 2.483 224 A HA 0.631 4.951 4.320 -0.000 0.000 0.238 224 A C 0.310 177.956 177.584 0.104 0.000 1.070 224 A CA 0.314 52.363 52.037 0.019 0.000 0.770 224 A CB -0.856 18.140 19.000 -0.006 0.000 1.008 224 A HN 1.814 nan 8.150 nan 0.000 0.497 225 F N -2.159 117.732 119.950 -0.099 0.000 2.897 225 F HA 0.233 4.760 4.527 -0.000 0.000 0.377 225 F C 1.072 176.768 175.800 -0.174 0.000 0.917 225 F CA -0.310 57.590 58.000 -0.167 0.000 1.079 225 F CB -0.160 38.690 39.000 -0.251 0.000 1.068 225 F HN 0.462 nan 8.300 nan 0.000 0.581 226 Y N 1.844 121.998 120.300 -0.243 0.000 2.153 226 Y HA 0.111 4.661 4.550 -0.000 0.000 0.289 226 Y C 2.787 178.669 175.900 -0.030 0.000 1.127 226 Y CA 1.567 59.609 58.100 -0.097 0.000 1.131 226 Y CB -0.585 37.751 38.460 -0.206 0.000 0.995 226 Y HN 0.213 nan 8.280 nan 0.000 0.505 227 A N 0.198 123.076 122.820 0.096 0.000 1.902 227 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 227 A C -0.317 177.301 177.584 0.056 0.000 1.181 227 A CA 1.506 53.576 52.037 0.055 0.000 0.623 227 A CB -1.773 17.238 19.000 0.018 0.000 0.818 227 A HN 0.268 nan 8.150 nan 0.000 0.443 228 P HA -0.120 nan 4.420 nan 0.000 0.215 228 P C 1.829 179.174 177.300 0.075 0.000 1.157 228 P CA 1.991 65.131 63.100 0.066 0.000 0.863 228 P CB -0.113 31.630 31.700 0.070 0.000 0.787 229 A N -0.570 122.306 122.820 0.093 0.000 1.883 229 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 229 A C 2.355 179.986 177.584 0.079 0.000 1.186 229 A CA 2.365 54.459 52.037 0.096 0.000 0.624 229 A CB -1.635 17.445 19.000 0.133 0.000 0.822 229 A HN 0.120 nan 8.150 nan 0.000 0.444 230 S N 0.261 116.012 115.700 0.084 0.000 2.383 230 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 230 S C 2.250 176.873 174.600 0.038 0.000 1.030 230 S CA 1.502 59.737 58.200 0.057 0.000 1.002 230 S CB -0.330 62.903 63.200 0.054 0.000 0.829 230 S HN 0.641 nan 8.310 nan 0.000 0.467 231 S N 1.088 116.814 115.700 0.043 0.000 2.368 231 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 231 S C 2.040 176.662 174.600 0.037 0.000 1.029 231 S CA 0.978 59.200 58.200 0.037 0.000 0.988 231 S CB -0.380 62.847 63.200 0.046 0.000 0.838 231 S HN 0.342 nan 8.310 nan 0.000 0.462 232 V N 1.569 121.510 119.914 0.045 0.000 2.343 232 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 232 V C 2.279 178.392 176.094 0.031 0.000 1.051 232 V CA 1.368 63.693 62.300 0.042 0.000 1.036 232 V CB -0.722 31.129 31.823 0.047 0.000 0.654 232 V HN 0.337 nan 8.190 nan 0.000 0.451 233 V N -0.091 119.838 119.914 0.026 0.000 2.515 233 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 233 V C 2.427 178.525 176.094 0.007 0.000 1.058 233 V CA 2.150 64.458 62.300 0.012 0.000 1.064 233 V CB -0.528 31.298 31.823 0.005 0.000 0.675 233 V HN 0.673 nan 8.190 nan 0.000 0.461 234 E N -0.220 119.985 120.200 0.009 0.000 2.110 234 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 234 E C 2.214 178.817 176.600 0.005 0.000 0.988 234 E CA 1.466 57.868 56.400 0.003 0.000 0.804 234 E CB -0.091 29.610 29.700 0.002 0.000 0.745 234 E HN 0.574 nan 8.360 nan 0.000 0.458 235 M N -0.288 119.320 119.600 0.013 0.000 2.123 235 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 235 M C 2.318 178.629 176.300 0.017 0.000 1.069 235 M CA 0.912 56.222 55.300 0.017 0.000 1.133 235 M CB -0.017 32.599 32.600 0.026 0.000 1.356 235 M HN 0.024 nan 8.290 nan 0.000 0.415 236 V N 0.713 120.638 119.914 0.018 0.000 2.324 236 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 236 V C 2.272 178.372 176.094 0.010 0.000 1.060 236 V CA 2.310 64.620 62.300 0.016 0.000 1.042 236 V CB -0.885 30.947 31.823 0.014 0.000 0.650 236 V HN 0.554 nan 8.190 nan 0.000 0.450 237 E N -0.120 120.082 120.200 0.003 0.000 2.085 237 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 237 E C 2.419 179.020 176.600 0.002 0.000 0.994 237 E CA 1.538 57.937 56.400 -0.002 0.000 0.801 237 E CB -0.224 29.471 29.700 -0.008 0.000 0.743 237 E HN 0.529 nan 8.360 nan 0.000 0.453 238 S N -0.173 115.530 115.700 0.004 0.000 2.382 238 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 238 S C 1.927 176.533 174.600 0.011 0.000 1.027 238 S CA 1.121 59.324 58.200 0.005 0.000 0.991 238 S CB -0.243 62.959 63.200 0.005 0.000 0.823 238 S HN 0.331 nan 8.310 nan 0.000 0.469 239 I N 0.652 121.231 120.570 0.014 0.000 2.193 239 I HA -0.101 4.069 4.170 -0.000 0.000 0.240 239 I C 2.292 178.419 176.117 0.016 0.000 1.084 239 I CA 0.884 62.195 61.300 0.019 0.000 1.365 239 I CB -0.505 37.510 38.000 0.024 0.000 1.064 239 I HN 0.174 nan 8.210 nan 0.000 0.410 240 V N 1.267 121.189 119.914 0.013 0.000 2.261 240 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 240 V C 2.111 178.211 176.094 0.009 0.000 1.047 240 V CA 1.724 64.031 62.300 0.011 0.000 1.015 240 V CB -0.494 31.333 31.823 0.007 0.000 0.642 240 V HN 0.381 nan 8.190 nan 0.000 0.446 241 L N -0.086 121.141 121.223 0.006 0.000 2.591 241 L HA 0.163 4.502 4.340 -0.000 0.000 0.228 241 L C 0.867 177.741 176.870 0.007 0.000 1.133 241 L CA 0.368 55.211 54.840 0.005 0.000 0.880 241 L CB -0.644 41.415 42.059 0.001 0.000 1.033 241 L HN 0.417 nan 8.230 nan 0.000 0.450 242 D N 0.971 121.377 120.400 0.009 0.000 2.686 242 D HA -0.217 4.423 4.640 -0.000 0.000 0.235 242 D C 1.311 177.617 176.300 0.009 0.000 1.160 242 D CA 0.551 54.558 54.000 0.011 0.000 0.645 242 D CB -0.178 40.629 40.800 0.012 0.000 1.039 242 D HN 0.304 nan 8.370 nan 0.000 0.423 243 R N 0.838 121.342 120.500 0.006 0.000 2.193 243 R HA -0.017 4.323 4.340 -0.000 0.000 0.213 243 R C 0.751 177.053 176.300 0.004 0.000 1.055 243 R CA 0.756 56.857 56.100 0.002 0.000 0.995 243 R CB 0.105 30.403 30.300 -0.003 0.000 0.893 243 R HN 0.118 nan 8.270 nan 0.000 0.459 244 K N 0.802 121.207 120.400 0.010 0.000 3.200 244 K HA -0.121 4.199 4.320 -0.000 0.000 0.272 244 K C -0.734 175.866 176.600 0.001 0.000 1.150 244 K CA 0.523 56.820 56.287 0.017 0.000 0.801 244 K CB -1.284 31.230 32.500 0.023 0.000 1.269 244 K HN 0.165 nan 8.250 nan 0.000 0.500 245 R N -0.026 120.469 120.500 -0.008 0.000 2.738 245 R HA 0.275 4.615 4.340 -0.000 0.000 0.268 245 R C 0.541 176.811 176.300 -0.050 0.000 1.062 245 R CA -0.401 55.681 56.100 -0.031 0.000 1.158 245 R CB 0.533 30.819 30.300 -0.024 0.000 1.046 245 R HN 0.001 nan 8.270 nan 0.000 0.493 246 V N 4.926 124.780 119.914 -0.101 0.000 2.293 246 V HA 0.355 4.475 4.120 -0.000 0.000 0.275 246 V C -0.034 175.985 176.094 -0.124 0.000 1.021 246 V CA -0.400 61.794 62.300 -0.175 0.000 0.815 246 V CB 0.815 32.426 31.823 -0.354 0.000 1.025 246 V HN 0.421 nan 8.190 nan 0.000 0.448 247 L N 7.047 128.227 121.223 -0.072 0.000 2.381 247 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 247 L C -2.500 174.357 176.870 -0.021 0.000 0.997 247 L CA -2.032 52.783 54.840 -0.041 0.000 0.818 247 L CB 3.174 45.222 42.059 -0.018 0.000 1.310 247 L HN 0.329 nan 8.230 nan 0.000 0.416 248 P HA 0.150 nan 4.420 nan 0.000 0.275 248 P C -1.005 176.296 177.300 0.002 0.000 1.276 248 P CA -0.136 62.962 63.100 -0.003 0.000 0.782 248 P CB 0.655 32.357 31.700 0.002 0.000 0.851 249 C N 2.793 122.096 119.300 0.006 0.000 3.044 249 C HA 0.750 5.210 4.460 -0.000 0.000 0.315 249 C C 0.441 175.439 174.990 0.014 0.000 1.320 249 C CA -0.684 58.343 59.018 0.016 0.000 1.582 249 C CB 1.856 29.613 27.740 0.028 0.000 2.039 249 C HN 0.578 nan 8.230 nan 0.000 0.466 250 A N 1.396 124.242 122.820 0.044 0.000 2.316 250 A HA 0.633 4.953 4.320 -0.000 0.000 0.311 250 A C -0.218 177.452 177.584 0.142 0.000 1.339 250 A CA -0.127 51.962 52.037 0.087 0.000 0.960 250 A CB -0.286 18.785 19.000 0.119 0.000 1.152 250 A HN 1.510 nan 8.150 nan 0.000 0.547 251 V N 0.389 120.293 119.914 -0.016 0.000 2.962 251 V HA 0.913 5.033 4.120 -0.000 0.000 0.313 251 V C 0.388 176.022 176.094 -0.766 0.000 1.099 251 V CA -0.415 61.730 62.300 -0.258 0.000 0.971 251 V CB 1.392 33.107 31.823 -0.179 0.000 1.028 251 V HN 1.093 nan 8.190 nan 0.000 0.430 252 G N 3.273 111.174 108.800 -1.497 0.000 2.346 252 G HA2 0.454 4.414 3.960 -0.000 0.000 0.275 252 G HA3 0.454 4.414 3.960 -0.000 0.000 0.275 252 G C -0.182 174.308 174.900 -0.684 0.000 1.190 252 G CA -0.319 43.844 45.100 -1.561 0.000 1.015 252 G HN 0.782 nan 8.290 nan 0.000 0.441 253 L N 1.454 122.419 121.223 -0.431 0.000 2.482 253 L HA 0.420 4.760 4.340 -0.000 0.000 0.242 253 L C 1.204 177.971 176.870 -0.171 0.000 1.210 253 L CA -0.228 54.486 54.840 -0.210 0.000 0.819 253 L CB 0.673 42.678 42.059 -0.090 0.000 1.203 253 L HN 0.801 nan 8.230 nan 0.000 0.495 254 E N -1.020 119.124 120.200 -0.093 0.000 3.640 254 E HA 0.301 4.651 4.350 -0.000 0.000 0.157 254 E C 0.212 176.789 176.600 -0.038 0.000 0.974 254 E CA 0.382 56.743 56.400 -0.065 0.000 1.465 254 E CB 0.434 30.092 29.700 -0.070 0.000 1.098 254 E HN 0.819 nan 8.360 nan 0.000 0.414 255 G N 1.343 110.130 108.800 -0.022 0.000 3.638 255 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.196 255 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.196 255 G C -0.085 174.808 174.900 -0.012 0.000 1.315 255 G CA -0.170 44.920 45.100 -0.017 0.000 0.944 255 G HN 0.291 nan 8.290 nan 0.000 0.434 256 Q N 0.838 120.619 119.800 -0.030 0.000 2.342 256 Q HA 0.020 4.360 4.340 -0.000 0.000 0.330 256 Q C 0.382 176.417 176.000 0.059 0.000 1.117 256 Q CA 1.067 56.814 55.803 -0.093 0.000 1.010 256 Q CB -0.168 28.508 28.738 -0.104 0.000 1.204 256 Q HN 1.353 nan 8.270 nan 0.000 0.400 257 Y N -0.244 120.050 120.300 -0.010 0.000 4.604 257 Y HA -0.264 4.286 4.550 -0.000 0.000 0.230 257 Y C 1.364 177.260 175.900 -0.006 0.000 1.066 257 Y CA 1.455 59.554 58.100 -0.002 0.000 1.990 257 Y CB -2.085 36.375 38.460 0.000 0.000 1.619 257 Y HN 1.107 nan 8.280 nan 0.000 0.649 258 G N 0.085 108.931 108.800 0.076 0.000 2.225 258 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.267 258 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.267 258 G C -0.075 174.858 174.900 0.056 0.000 1.024 258 G CA 0.408 45.538 45.100 0.050 0.000 0.784 258 G HN 0.567 nan 8.290 nan 0.000 0.507 259 I N -0.373 120.240 120.570 0.071 0.000 2.474 259 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 259 I C 0.837 176.966 176.117 0.020 0.000 1.005 259 I CA -1.016 60.311 61.300 0.046 0.000 1.113 259 I CB 1.655 39.687 38.000 0.053 0.000 1.289 259 I HN 0.039 nan 8.210 nan 0.000 0.436 260 D N 3.760 124.165 120.400 0.007 0.000 2.101 260 D HA 0.049 4.689 4.640 -0.000 0.000 0.286 260 D C 1.225 177.508 176.300 -0.028 0.000 1.145 260 D CA 1.197 55.195 54.000 -0.002 0.000 0.883 260 D CB 0.439 41.247 40.800 0.014 0.000 0.935 260 D HN 0.375 nan 8.370 nan 0.000 0.313 261 K N -0.488 119.908 120.400 -0.006 0.000 2.393 261 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 261 K C 0.565 177.143 176.600 -0.038 0.000 1.026 261 K CA -0.030 56.245 56.287 -0.021 0.000 1.064 261 K CB 0.256 32.816 32.500 0.099 0.000 0.833 261 K HN 0.105 nan 8.250 nan 0.000 0.521 262 T N -0.023 114.523 114.554 -0.014 0.000 2.898 262 T HA 0.124 4.474 4.350 -0.000 0.000 0.301 262 T C -0.410 174.281 174.700 -0.014 0.000 1.049 262 T CA -0.507 61.614 62.100 0.036 0.000 1.095 262 T CB 0.182 69.056 68.868 0.010 0.000 0.976 262 T HN -0.052 nan 8.240 nan 0.000 0.539 263 F N 4.074 123.983 119.950 -0.069 0.000 2.444 263 F HA 0.480 5.007 4.527 -0.000 0.000 0.360 263 F C 0.341 176.103 175.800 -0.063 0.000 1.106 263 F CA -0.296 57.665 58.000 -0.065 0.000 1.170 263 F CB 0.708 39.698 39.000 -0.017 0.000 1.113 263 F HN 0.249 nan 8.300 nan 0.000 0.521 264 V N 1.863 121.780 119.914 0.005 0.000 2.962 264 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 264 V C 0.197 176.257 176.094 -0.056 0.000 1.099 264 V CA -1.307 60.974 62.300 -0.033 0.000 0.971 264 V CB 2.056 33.828 31.823 -0.086 0.000 1.028 264 V HN 0.795 nan 8.190 nan 0.000 0.430 265 G N 1.516 110.272 108.800 -0.074 0.000 2.351 265 G HA2 0.565 4.525 3.960 -0.000 0.000 0.287 265 G HA3 0.565 4.525 3.960 -0.000 0.000 0.287 265 G C -0.496 174.342 174.900 -0.103 0.000 1.159 265 G CA 0.050 45.106 45.100 -0.072 0.000 0.929 265 G HN 1.161 nan 8.290 nan 0.000 0.435 266 V N 0.458 120.332 119.914 -0.066 0.000 3.147 266 V HA 0.757 4.877 4.120 -0.000 0.000 0.306 266 V C -2.965 173.146 176.094 0.029 0.000 1.209 266 V CA -2.988 59.283 62.300 -0.048 0.000 1.023 266 V CB 2.302 34.103 31.823 -0.037 0.000 1.059 266 V HN 0.419 nan 8.190 nan 0.000 0.435 267 P HA 0.393 nan 4.420 nan 0.000 0.267 267 P C -0.587 176.790 177.300 0.127 0.000 1.209 267 P CA 0.227 63.350 63.100 0.038 0.000 0.763 267 P CB 0.824 32.520 31.700 -0.006 0.000 0.816 268 V N 0.564 120.527 119.914 0.082 0.000 3.007 268 V HA 0.566 4.686 4.120 -0.000 0.000 0.311 268 V C -0.568 175.600 176.094 0.123 0.000 1.120 268 V CA -1.393 61.017 62.300 0.184 0.000 0.980 268 V CB 2.348 34.233 31.823 0.103 0.000 1.033 268 V HN 0.266 nan 8.190 nan 0.000 0.429 269 K N 2.593 123.144 120.400 0.252 0.000 2.248 269 K HA 0.607 4.927 4.320 -0.000 0.000 0.281 269 K C -1.413 175.241 176.600 0.090 0.000 1.054 269 K CA -0.584 55.801 56.287 0.163 0.000 0.903 269 K CB 1.087 33.755 32.500 0.280 0.000 1.077 269 K HN 0.657 nan 8.250 nan 0.000 0.474 270 L N 3.836 125.087 121.223 0.048 0.000 2.282 270 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 270 L C 0.443 177.332 176.870 0.030 0.000 1.033 270 L CA 0.229 55.090 54.840 0.036 0.000 0.807 270 L CB 1.378 43.452 42.059 0.026 0.000 1.209 270 L HN 0.885 nan 8.230 nan 0.000 0.423 271 G N 2.605 111.423 108.800 0.030 0.000 3.105 271 G HA2 0.415 4.375 3.960 -0.000 0.000 0.277 271 G HA3 0.415 4.375 3.960 -0.000 0.000 0.277 271 G C 0.478 175.393 174.900 0.024 0.000 1.375 271 G CA -0.497 44.618 45.100 0.025 0.000 0.962 271 G HN 0.605 nan 8.290 nan 0.000 0.541 272 R N -0.634 119.879 120.500 0.022 0.000 2.241 272 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 272 R C 0.591 176.906 176.300 0.026 0.000 1.101 272 R CA 1.190 57.303 56.100 0.022 0.000 0.995 272 R CB -0.060 30.252 30.300 0.020 0.000 0.870 272 R HN 0.275 nan 8.270 nan 0.000 0.463 273 N N 0.487 119.203 118.700 0.026 0.000 2.270 273 N HA 0.106 4.846 4.740 -0.000 0.000 0.198 273 N C 0.689 176.219 175.510 0.032 0.000 1.117 273 N CA 0.884 53.951 53.050 0.028 0.000 0.845 273 N CB 1.332 39.833 38.487 0.024 0.000 0.980 273 N HN 0.499 nan 8.380 nan 0.000 0.486 274 G N 0.455 109.275 108.800 0.033 0.000 2.545 274 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.240 274 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.240 274 G C -0.484 174.435 174.900 0.031 0.000 1.172 274 G CA -0.268 44.854 45.100 0.036 0.000 0.949 274 G HN 0.031 nan 8.290 nan 0.000 0.574 275 V N 2.370 122.299 119.914 0.024 0.000 2.377 275 V HA 0.248 4.368 4.120 -0.000 0.000 0.254 275 V C 1.266 177.369 176.094 0.014 0.000 1.060 275 V CA 1.440 63.750 62.300 0.017 0.000 1.068 275 V CB 0.564 32.379 31.823 -0.012 0.000 1.113 275 V HN 0.657 nan 8.190 nan 0.000 0.484 276 E N 3.440 123.657 120.200 0.028 0.000 2.474 276 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 276 E C 0.509 177.112 176.600 0.004 0.000 1.041 276 E CA 0.053 56.464 56.400 0.018 0.000 0.874 276 E CB 0.767 30.484 29.700 0.029 0.000 0.914 276 E HN 0.758 nan 8.360 nan 0.000 0.498 277 Q N 0.618 120.430 119.800 0.019 0.000 2.541 277 Q HA 0.283 4.623 4.340 -0.000 0.000 0.259 277 Q C -1.919 174.078 176.000 -0.005 0.000 0.974 277 Q CA -0.259 55.512 55.803 -0.054 0.000 0.955 277 Q CB 1.542 30.208 28.738 -0.120 0.000 1.517 277 Q HN 0.060 nan 8.270 nan 0.000 0.412 278 I N 4.009 124.520 120.570 -0.098 0.000 2.355 278 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 278 I C -1.093 174.982 176.117 -0.069 0.000 0.999 278 I CA -0.728 60.579 61.300 0.012 0.000 1.163 278 I CB 0.767 38.765 38.000 -0.004 0.000 1.316 278 I HN 0.559 nan 8.210 nan 0.000 0.454 279 Y N 4.521 124.837 120.300 0.027 0.000 2.365 279 Y HA 0.203 4.753 4.550 -0.000 0.000 0.340 279 Y C 0.609 176.549 175.900 0.067 0.000 1.016 279 Y CA -0.670 57.441 58.100 0.018 0.000 1.196 279 Y CB 0.660 39.125 38.460 0.009 0.000 1.167 279 Y HN 0.484 nan 8.280 nan 0.000 0.509 280 E N 5.811 126.009 120.200 -0.004 0.000 2.028 280 E HA 0.311 4.661 4.350 -0.000 0.000 0.266 280 E C -0.566 175.961 176.600 -0.121 0.000 0.962 280 E CA -0.476 55.723 56.400 -0.335 0.000 0.784 280 E CB 0.089 29.467 29.700 -0.535 0.000 1.114 280 E HN 0.698 nan 8.360 nan 0.000 0.414 281 I N 1.171 121.838 120.570 0.163 0.000 2.662 281 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 281 I C 0.276 176.536 176.117 0.239 0.000 1.046 281 I CA -0.825 60.604 61.300 0.216 0.000 1.361 281 I CB 0.918 39.105 38.000 0.311 0.000 1.429 281 I HN 0.321 nan 8.210 nan 0.000 0.558 282 N N 5.647 124.500 118.700 0.254 0.000 2.819 282 N HA 0.245 4.985 4.740 -0.000 0.000 0.284 282 N C -0.542 175.095 175.510 0.211 0.000 1.196 282 N CA -0.093 53.079 53.050 0.203 0.000 1.114 282 N CB -0.439 38.154 38.487 0.176 0.000 1.437 282 N HN 0.577 nan 8.380 nan 0.000 0.518 283 L N 0.896 122.239 121.223 0.202 0.000 2.472 283 L HA 0.155 4.495 4.340 -0.000 0.000 0.260 283 L C 0.823 177.728 176.870 0.058 0.000 1.209 283 L CA -0.733 54.182 54.840 0.125 0.000 0.817 283 L CB 0.288 42.450 42.059 0.171 0.000 1.106 283 L HN 0.497 nan 8.230 nan 0.000 0.479 284 D N -0.474 119.933 120.400 0.011 0.000 2.354 284 D HA 0.077 4.717 4.640 -0.000 0.000 0.247 284 D C 0.581 176.893 176.300 0.021 0.000 1.138 284 D CA -0.523 53.480 54.000 0.004 0.000 0.958 284 D CB 0.660 41.447 40.800 -0.021 0.000 1.144 284 D HN 0.461 nan 8.370 nan 0.000 0.458 285 Q N 0.275 120.086 119.800 0.017 0.000 2.096 285 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 285 Q C 2.074 178.085 176.000 0.019 0.000 0.993 285 Q CA 2.242 58.057 55.803 0.020 0.000 0.862 285 Q CB -0.377 28.369 28.738 0.014 0.000 0.915 285 Q HN 0.701 nan 8.270 nan 0.000 0.416 286 A N 1.420 124.246 122.820 0.011 0.000 1.858 286 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 286 A C 1.726 179.317 177.584 0.011 0.000 1.190 286 A CA 1.865 53.907 52.037 0.008 0.000 0.617 286 A CB -0.542 18.460 19.000 0.003 0.000 0.827 286 A HN 0.278 nan 8.150 nan 0.000 0.443 287 D N -0.213 120.194 120.400 0.011 0.000 2.117 287 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 287 D C 1.941 178.254 176.300 0.023 0.000 0.987 287 D CA 0.986 54.993 54.000 0.013 0.000 0.829 287 D CB -0.404 40.403 40.800 0.012 0.000 0.961 287 D HN 0.410 nan 8.370 nan 0.000 0.460 288 L N 0.742 121.993 121.223 0.048 0.000 2.079 288 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 288 L C 1.527 178.425 176.870 0.047 0.000 1.081 288 L CA 1.585 56.470 54.840 0.076 0.000 0.752 288 L CB -0.086 42.030 42.059 0.094 0.000 0.896 288 L HN -0.105 nan 8.230 nan 0.000 0.433 289 D N -0.464 119.954 120.400 0.030 0.000 2.117 289 D HA -0.167 4.472 4.640 -0.000 0.000 0.198 289 D C 2.309 178.615 176.300 0.011 0.000 0.982 289 D CA 0.994 55.006 54.000 0.020 0.000 0.828 289 D CB 0.022 40.832 40.800 0.016 0.000 0.967 289 D HN 0.256 nan 8.370 nan 0.000 0.464 290 L N -0.020 121.205 121.223 0.005 0.000 2.046 290 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 290 L C 2.197 179.059 176.870 -0.013 0.000 1.077 290 L CA 0.437 55.275 54.840 -0.004 0.000 0.747 290 L CB -0.351 41.704 42.059 -0.006 0.000 0.896 290 L HN 0.134 nan 8.230 nan 0.000 0.432 291 L N -0.230 120.980 121.223 -0.022 0.000 1.989 291 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 291 L C 2.666 179.518 176.870 -0.030 0.000 1.071 291 L CA 1.868 56.678 54.840 -0.051 0.000 0.749 291 L CB -0.509 41.492 42.059 -0.096 0.000 0.890 291 L HN 0.261 nan 8.230 nan 0.000 0.431 292 Q N -0.836 118.963 119.800 -0.002 0.000 2.124 292 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 292 Q C 2.219 178.221 176.000 0.003 0.000 0.977 292 Q CA 1.790 57.599 55.803 0.010 0.000 0.850 292 Q CB -0.282 28.472 28.738 0.027 0.000 0.901 292 Q HN 0.496 nan 8.270 nan 0.000 0.429 293 K N 0.716 121.117 120.400 0.002 0.000 2.009 293 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 293 K C 2.184 178.782 176.600 -0.003 0.000 1.049 293 K CA 1.726 58.013 56.287 0.001 0.000 0.929 293 K CB -0.009 32.492 32.500 0.001 0.000 0.714 293 K HN 0.005 nan 8.250 nan 0.000 0.440 294 S N 0.576 116.271 115.700 -0.008 0.000 2.382 294 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 294 S C 2.048 176.642 174.600 -0.010 0.000 1.027 294 S CA 1.032 59.226 58.200 -0.010 0.000 0.991 294 S CB -0.320 62.870 63.200 -0.017 0.000 0.823 294 S HN 0.536 nan 8.310 nan 0.000 0.469 295 A N 2.239 125.051 122.820 -0.014 0.000 1.948 295 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 295 A C 2.080 179.660 177.584 -0.007 0.000 1.177 295 A CA 1.380 53.410 52.037 -0.011 0.000 0.636 295 A CB -0.367 18.626 19.000 -0.012 0.000 0.815 295 A HN 0.262 nan 8.150 nan 0.000 0.449 296 K N -0.145 120.253 120.400 -0.004 0.000 2.026 296 K HA -0.081 4.238 4.320 -0.000 0.000 0.208 296 K C 1.887 178.484 176.600 -0.004 0.000 1.048 296 K CA 1.133 57.419 56.287 -0.002 0.000 0.929 296 K CB -0.716 31.785 32.500 0.002 0.000 0.713 296 K HN 0.473 nan 8.250 nan 0.000 0.439 297 I N 1.297 121.865 120.570 -0.003 0.000 2.145 297 I HA -0.256 3.914 4.170 -0.000 0.000 0.244 297 I C 2.485 178.599 176.117 -0.005 0.000 1.075 297 I CA 1.201 62.500 61.300 -0.002 0.000 1.332 297 I CB -1.368 36.632 38.000 0.001 0.000 1.033 297 I HN -0.148 nan 8.210 nan 0.000 0.410 298 V N 1.327 121.236 119.914 -0.009 0.000 2.287 298 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 298 V C 2.262 178.332 176.094 -0.040 0.000 1.053 298 V CA 2.057 64.347 62.300 -0.017 0.000 1.027 298 V CB -0.751 31.065 31.823 -0.012 0.000 0.646 298 V HN 0.374 nan 8.190 nan 0.000 0.447 299 D N -0.469 119.908 120.400 -0.038 0.000 2.149 299 D HA -0.180 4.459 4.640 -0.000 0.000 0.198 299 D C 2.205 178.490 176.300 -0.025 0.000 0.990 299 D CA 1.070 55.043 54.000 -0.045 0.000 0.839 299 D CB -0.184 40.604 40.800 -0.021 0.000 0.948 299 D HN 0.409 nan 8.370 nan 0.000 0.460 300 E N 0.697 120.890 120.200 -0.012 0.000 2.106 300 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 300 E C 1.725 178.326 176.600 0.001 0.000 0.984 300 E CA 0.438 56.837 56.400 -0.002 0.000 0.806 300 E CB -0.002 29.699 29.700 0.002 0.000 0.750 300 E HN 0.304 nan 8.360 nan 0.000 0.458 301 N N -0.087 118.612 118.700 -0.002 0.000 2.300 301 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 301 N C 1.976 177.494 175.510 0.013 0.000 1.016 301 N CA 0.710 53.764 53.050 0.007 0.000 0.876 301 N CB -0.281 38.211 38.487 0.008 0.000 0.979 301 N HN 0.186 nan 8.380 nan 0.000 0.432 302 C N 1.319 120.616 119.300 -0.005 0.000 2.450 302 C HA 0.054 4.514 4.460 -0.000 0.000 0.279 302 C C 2.556 177.575 174.990 0.048 0.000 1.335 302 C CA 0.178 59.208 59.018 0.020 0.000 1.749 302 C CB -0.524 27.136 27.740 -0.135 0.000 1.963 302 C HN 0.444 nan 8.230 nan 0.000 0.501 303 K N 1.450 121.865 120.400 0.024 0.000 2.032 303 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 303 K C 1.420 178.040 176.600 0.033 0.000 1.048 303 K CA 1.456 57.764 56.287 0.034 0.000 0.927 303 K CB -0.295 32.218 32.500 0.021 0.000 0.712 303 K HN 0.639 nan 8.250 nan 0.000 0.441 304 M N 1.008 120.624 119.600 0.026 0.000 3.131 304 M HA 0.251 4.731 4.480 -0.000 0.000 0.213 304 M C -0.558 175.758 176.300 0.026 0.000 1.307 304 M CA 0.414 55.727 55.300 0.023 0.000 1.263 304 M CB -0.164 32.446 32.600 0.017 0.000 1.419 304 M HN -0.065 nan 8.290 nan 0.000 0.446 305 L N 0.000 121.244 121.223 0.036 0.000 2.949 305 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 305 L CA 0.000 54.862 54.840 0.036 0.000 0.813 305 L CB 0.000 42.092 42.059 0.056 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502