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 2z66_1_C DATA FIRST_RESID 24 DATA SEQUENCE cPSRcScSGT EIRcNSKGLT SVPTGIPSSA TRLELESNKL QSLPHGVFDK DATA SEQUENCE LTQLTKLSLS SXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXN GLSFKGCCSQ SDFGTTSLKY LDLSFNGVIT MSSNFLGLEQ DATA SEQUENCE LEHLDFQHSN LKQMSEFSVF LSLRNLIYLD ISHTHTRVAF NGIFNGLSSL DATA SEQUENCE EVLKMAGNSF QENFLPDIFT ELRNLTFLDL SQCQLEQLSP TAFNSLSSLQ DATA SEQUENCE VLNMSHNNFF SLDTFPYKCL NSLQVLDYSL NHIMTSKKQE LQHFPSSLAF DATA SEQUENCE LNLTQNDFAc TcEHQSFLQW IKDQRQLLVE VERMEcATPS DKQGMPVLSL DATA SEQUENCE NITc 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 24 c HA 0.000 nan 4.570 nan 0.000 0.325 24 c C 0.000 174.095 174.090 0.009 0.000 1.270 24 c CA 0.000 56.332 56.329 0.005 0.000 1.963 24 c CB 0.000 42.511 42.510 0.001 0.000 2.134 25 P HA 0.209 nan 4.420 nan 0.000 0.267 25 P C -0.337 176.972 177.300 0.014 0.000 1.201 25 P CA 0.296 63.407 63.100 0.017 0.000 0.775 25 P CB 0.526 32.242 31.700 0.026 0.000 0.854 26 S N 2.451 118.159 115.700 0.013 0.000 2.552 26 S HA 0.031 4.497 4.470 -0.008 0.000 0.289 26 S C 0.722 175.329 174.600 0.012 0.000 1.304 26 S CA -0.056 58.150 58.200 0.011 0.000 1.063 26 S CB -0.181 63.025 63.200 0.010 0.000 0.848 26 S HN 0.460 nan 8.310 nan 0.000 0.499 27 R N -1.537 118.968 120.500 0.009 0.000 3.936 27 R HA -0.163 4.172 4.340 -0.008 0.000 0.366 27 R C -0.625 175.680 176.300 0.009 0.000 1.158 27 R CA 0.723 56.828 56.100 0.008 0.000 0.969 27 R CB -2.667 27.640 30.300 0.011 0.000 1.504 27 R HN 0.592 nan 8.270 nan 0.000 0.538 28 c N -0.559 118.045 118.600 0.008 0.000 2.595 28 c HA 0.704 5.269 4.570 -0.008 0.000 0.338 28 c C 0.673 174.763 174.090 -0.001 0.000 1.219 28 c CA -0.592 55.740 56.329 0.006 0.000 1.811 28 c CB 2.180 44.697 42.510 0.011 0.000 2.313 28 c HN 0.318 nan 8.230 nan 0.000 0.499 29 S N 0.239 115.935 115.700 -0.007 0.000 2.454 29 S HA 0.566 5.032 4.470 -0.008 0.000 0.306 29 S C -0.854 173.737 174.600 -0.015 0.000 1.100 29 S CA -0.383 57.810 58.200 -0.012 0.000 1.087 29 S CB 0.780 63.970 63.200 -0.017 0.000 1.019 29 S HN 0.792 nan 8.310 nan 0.000 0.480 30 c N 2.447 121.039 118.600 -0.014 0.000 2.408 30 c HA 0.827 5.393 4.570 -0.008 0.000 0.321 30 c C 0.351 174.430 174.090 -0.020 0.000 1.245 30 c CA -0.719 55.600 56.329 -0.016 0.000 1.523 30 c CB 0.880 43.384 42.510 -0.010 0.000 2.178 30 c HN 0.778 nan 8.230 nan 0.000 0.488 31 S N 2.120 117.805 115.700 -0.026 0.000 2.776 31 S HA 0.621 5.086 4.470 -0.008 0.000 0.284 31 S C 0.361 174.943 174.600 -0.029 0.000 1.160 31 S CA 0.904 59.088 58.200 -0.027 0.000 1.051 31 S CB 0.388 63.568 63.200 -0.033 0.000 1.037 31 S HN 1.912 nan 8.310 nan 0.000 0.485 32 G N 4.042 112.828 108.800 -0.024 0.000 2.596 32 G HA2 -0.349 3.606 3.960 -0.008 0.000 0.304 32 G HA3 -0.349 3.606 3.960 -0.008 0.000 0.304 32 G C 0.797 175.684 174.900 -0.022 0.000 1.189 32 G CA 1.079 46.165 45.100 -0.023 0.000 0.986 32 G HN 1.754 nan 8.290 nan 0.000 0.548 33 T N -0.658 113.880 114.554 -0.027 0.000 3.186 33 T HA 0.510 4.856 4.350 -0.008 0.000 0.257 33 T C 0.418 175.097 174.700 -0.035 0.000 1.029 33 T CA 1.005 63.090 62.100 -0.026 0.000 0.916 33 T CB 0.213 69.067 68.868 -0.023 0.000 1.041 33 T HN 0.676 nan 8.240 nan 0.000 0.562 34 E N 1.201 121.376 120.200 -0.042 0.000 2.191 34 E HA 0.608 4.954 4.350 -0.008 0.000 0.278 34 E C -0.831 175.744 176.600 -0.042 0.000 0.972 34 E CA -0.679 55.688 56.400 -0.055 0.000 0.804 34 E CB 1.767 31.425 29.700 -0.070 0.000 1.110 34 E HN 0.410 nan 8.360 nan 0.000 0.394 35 I N 2.876 123.421 120.570 -0.041 0.000 2.447 35 I HA 0.358 4.523 4.170 -0.008 0.000 0.287 35 I C -0.387 175.712 176.117 -0.030 0.000 1.023 35 I CA -0.685 60.600 61.300 -0.025 0.000 1.083 35 I CB 1.540 39.537 38.000 -0.005 0.000 1.245 35 I HN 0.277 nan 8.210 nan 0.000 0.434 36 R N 5.088 125.573 120.500 -0.026 0.000 2.439 36 R HA 0.556 4.892 4.340 -0.008 0.000 0.310 36 R C -1.169 175.126 176.300 -0.008 0.000 0.955 36 R CA -0.594 55.490 56.100 -0.025 0.000 0.853 36 R CB 1.776 32.053 30.300 -0.038 0.000 1.171 36 R HN 0.630 nan 8.270 nan 0.000 0.449 37 c N 2.417 121.019 118.600 0.004 0.000 3.276 37 c HA 0.358 4.923 4.570 -0.008 0.000 0.226 37 c C -0.312 173.788 174.090 0.016 0.000 1.502 37 c CA -1.456 54.882 56.329 0.014 0.000 1.488 37 c CB -1.197 41.331 42.510 0.030 0.000 2.014 37 c HN 0.682 nan 8.230 nan 0.000 0.492 38 N N 0.695 119.397 118.700 0.004 0.000 2.473 38 N HA 0.329 5.064 4.740 -0.008 0.000 0.291 38 N C 0.447 175.958 175.510 0.000 0.000 1.083 38 N CA 0.190 53.242 53.050 0.003 0.000 0.951 38 N CB 1.285 39.767 38.487 -0.009 0.000 1.164 38 N HN 0.417 nan 8.380 nan 0.000 0.480 39 S N 0.272 115.973 115.700 0.002 0.000 3.631 39 S HA -0.130 4.335 4.470 -0.008 0.000 0.366 39 S C 0.542 175.142 174.600 -0.000 0.000 0.993 39 S CA 0.526 58.724 58.200 -0.004 0.000 1.167 39 S CB -0.848 62.344 63.200 -0.014 0.000 0.909 39 S HN 0.579 nan 8.310 nan 0.000 0.478 40 K N -0.218 120.186 120.400 0.007 0.000 2.387 40 K HA 0.332 4.648 4.320 -0.008 0.000 0.203 40 K C 1.337 177.943 176.600 0.010 0.000 1.030 40 K CA 0.540 56.831 56.287 0.008 0.000 1.099 40 K CB 0.508 33.014 32.500 0.011 0.000 0.863 40 K HN 0.803 nan 8.250 nan 0.000 0.529 41 G N 2.377 111.184 108.800 0.012 0.000 2.258 41 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.274 41 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.274 41 G C 0.150 175.061 174.900 0.018 0.000 1.021 41 G CA 0.158 45.266 45.100 0.013 0.000 0.798 41 G HN 0.250 nan 8.290 nan 0.000 0.507 42 L N 0.181 121.418 121.223 0.024 0.000 2.490 42 L HA 0.306 4.642 4.340 -0.008 0.000 0.274 42 L C 1.945 178.832 176.870 0.028 0.000 1.201 42 L CA 0.659 55.515 54.840 0.027 0.000 0.869 42 L CB 0.665 42.745 42.059 0.035 0.000 1.123 42 L HN 0.393 nan 8.230 nan 0.000 0.484 43 T N -3.187 111.380 114.554 0.021 0.000 3.001 43 T HA 0.117 4.462 4.350 -0.008 0.000 0.251 43 T C 0.554 175.263 174.700 0.015 0.000 1.040 43 T CA 0.145 62.256 62.100 0.018 0.000 0.985 43 T CB 0.241 69.116 68.868 0.011 0.000 1.011 43 T HN 0.607 nan 8.240 nan 0.000 0.509 44 S N 0.377 116.086 115.700 0.016 0.000 2.595 44 S HA 0.695 5.160 4.470 -0.008 0.000 0.281 44 S C -0.648 173.966 174.600 0.022 0.000 1.117 44 S CA -0.877 57.328 58.200 0.010 0.000 0.873 44 S CB 1.721 64.920 63.200 -0.002 0.000 1.108 44 S HN 0.087 nan 8.310 nan 0.000 0.477 45 V N 2.910 122.834 119.914 0.016 0.000 2.585 45 V HA 0.227 4.342 4.120 -0.008 0.000 0.296 45 V C -1.989 174.123 176.094 0.031 0.000 1.035 45 V CA -0.929 61.394 62.300 0.039 0.000 1.084 45 V CB -0.312 31.514 31.823 0.004 0.000 0.953 45 V HN 0.778 nan 8.190 nan 0.000 0.483 46 P HA 0.095 nan 4.420 nan 0.000 0.265 46 P C 0.124 177.443 177.300 0.033 0.000 1.187 46 P CA 0.131 63.253 63.100 0.038 0.000 0.766 46 P CB 0.159 31.886 31.700 0.046 0.000 0.820 47 T N -1.142 113.425 114.554 0.020 0.000 2.882 47 T HA 0.466 4.811 4.350 -0.008 0.000 0.287 47 T C 1.026 175.739 174.700 0.022 0.000 1.014 47 T CA 0.010 62.119 62.100 0.015 0.000 1.049 47 T CB 0.713 69.585 68.868 0.007 0.000 1.001 47 T HN 0.799 nan 8.240 nan 0.000 0.525 48 G N 1.514 110.327 108.800 0.022 0.000 2.176 48 G HA2 -0.209 3.747 3.960 -0.008 0.000 0.252 48 G HA3 -0.209 3.747 3.960 -0.008 0.000 0.252 48 G C 0.075 174.994 174.900 0.032 0.000 1.024 48 G CA -0.070 45.044 45.100 0.023 0.000 0.755 48 G HN 0.967 nan 8.290 nan 0.000 0.507 49 I N 2.540 123.138 120.570 0.047 0.000 2.587 49 I HA 0.168 4.333 4.170 -0.008 0.000 0.284 49 I C -0.879 175.270 176.117 0.053 0.000 1.134 49 I CA -1.451 59.884 61.300 0.059 0.000 1.410 49 I CB 0.495 38.554 38.000 0.098 0.000 1.392 49 I HN 0.034 nan 8.210 nan 0.000 0.545 50 P HA 0.076 nan 4.420 nan 0.000 0.275 50 P C 0.520 177.842 177.300 0.036 0.000 1.228 50 P CA -0.411 62.708 63.100 0.031 0.000 0.786 50 P CB 0.978 32.690 31.700 0.020 0.000 0.927 51 S N 0.167 115.887 115.700 0.034 0.000 2.507 51 S HA -0.126 4.340 4.470 -0.008 0.000 0.235 51 S C 1.631 176.246 174.600 0.026 0.000 0.988 51 S CA 0.969 59.190 58.200 0.036 0.000 0.944 51 S CB -1.085 62.134 63.200 0.033 0.000 0.762 51 S HN 0.596 nan 8.310 nan 0.000 0.526 52 S N 1.529 117.240 115.700 0.019 0.000 2.522 52 S HA 0.423 4.888 4.470 -0.008 0.000 0.227 52 S C 0.888 175.491 174.600 0.004 0.000 0.986 52 S CA 0.041 58.247 58.200 0.010 0.000 0.929 52 S CB -0.641 62.563 63.200 0.006 0.000 0.769 52 S HN 0.751 nan 8.310 nan 0.000 0.529 53 A N 2.042 124.867 122.820 0.008 0.000 2.546 53 A HA 0.430 4.746 4.320 -0.008 0.000 0.243 53 A C 1.365 178.940 177.584 -0.014 0.000 1.063 53 A CA 0.378 52.413 52.037 -0.003 0.000 0.757 53 A CB 0.046 19.050 19.000 0.006 0.000 0.991 53 A HN 0.611 nan 8.150 nan 0.000 0.503 54 T N 0.062 114.598 114.554 -0.031 0.000 2.978 54 T HA 0.264 4.609 4.350 -0.008 0.000 0.248 54 T C 0.640 175.298 174.700 -0.069 0.000 1.018 54 T CA 0.066 62.141 62.100 -0.042 0.000 1.026 54 T CB 0.116 68.960 68.868 -0.040 0.000 1.032 54 T HN 0.670 nan 8.240 nan 0.000 0.485 55 R N 0.523 120.975 120.500 -0.080 0.000 2.575 55 R HA 0.737 5.073 4.340 -0.008 0.000 0.293 55 R C -2.102 174.139 176.300 -0.099 0.000 0.983 55 R CA -0.884 55.147 56.100 -0.116 0.000 0.887 55 R CB 2.336 32.550 30.300 -0.144 0.000 1.184 55 R HN 0.188 nan 8.270 nan 0.000 0.445 56 L N 1.532 122.686 121.223 -0.115 0.000 2.439 56 L HA 0.410 4.745 4.340 -0.008 0.000 0.270 56 L C -1.228 175.592 176.870 -0.084 0.000 0.972 56 L CA -0.165 54.626 54.840 -0.082 0.000 0.836 56 L CB 2.075 44.090 42.059 -0.073 0.000 1.255 56 L HN 0.611 nan 8.230 nan 0.000 0.404 57 E N 6.233 126.402 120.200 -0.052 0.000 2.199 57 E HA 0.463 4.809 4.350 -0.008 0.000 0.265 57 E C -0.890 175.718 176.600 0.013 0.000 0.882 57 E CA -0.444 55.936 56.400 -0.033 0.000 0.759 57 E CB 2.107 31.772 29.700 -0.058 0.000 1.148 57 E HN 0.601 nan 8.360 nan 0.000 0.412 58 L N 2.803 124.055 121.223 0.048 0.000 3.083 58 L HA 0.283 4.618 4.340 -0.008 0.000 0.286 58 L C -0.078 176.839 176.870 0.079 0.000 1.307 58 L CA -0.154 54.733 54.840 0.077 0.000 0.897 58 L CB 0.213 42.351 42.059 0.132 0.000 1.306 58 L HN 0.386 nan 8.230 nan 0.000 0.569 59 E N -0.129 120.103 120.200 0.053 0.000 2.349 59 E HA 0.287 4.633 4.350 -0.008 0.000 0.265 59 E C 0.358 176.980 176.600 0.037 0.000 1.064 59 E CA -0.426 56.007 56.400 0.054 0.000 0.886 59 E CB 0.901 30.621 29.700 0.033 0.000 1.036 59 E HN 0.202 nan 8.360 nan 0.000 0.413 60 S N 1.377 117.098 115.700 0.035 0.000 3.631 60 S HA -0.146 4.319 4.470 -0.008 0.000 0.366 60 S C -0.263 174.349 174.600 0.021 0.000 0.993 60 S CA 0.397 58.603 58.200 0.009 0.000 1.167 60 S CB -1.293 61.892 63.200 -0.024 0.000 0.909 60 S HN 0.499 nan 8.310 nan 0.000 0.478 61 N N 0.816 119.542 118.700 0.043 0.000 3.061 61 N HA 0.455 5.190 4.740 -0.008 0.000 0.346 61 N C 0.279 175.817 175.510 0.046 0.000 1.392 61 N CA -0.734 52.342 53.050 0.042 0.000 0.762 61 N CB 0.550 39.068 38.487 0.053 0.000 1.367 61 N HN 0.205 nan 8.380 nan 0.000 0.607 62 K N 0.852 121.278 120.400 0.043 0.000 3.084 62 K HA 0.400 4.715 4.320 -0.008 0.000 0.210 62 K C -0.647 175.978 176.600 0.040 0.000 1.137 62 K CA -0.098 56.212 56.287 0.040 0.000 1.010 62 K CB 0.187 32.704 32.500 0.027 0.000 0.806 62 K HN 0.261 nan 8.250 nan 0.000 0.460 63 L N 1.744 123.000 121.223 0.055 0.000 2.433 63 L HA 0.097 4.432 4.340 -0.008 0.000 0.275 63 L C 1.196 178.088 176.870 0.036 0.000 1.128 63 L CA 0.246 55.116 54.840 0.050 0.000 0.875 63 L CB 0.509 42.616 42.059 0.080 0.000 1.171 63 L HN 0.270 nan 8.230 nan 0.000 0.463 64 Q N 1.175 120.981 119.800 0.010 0.000 2.317 64 Q HA 0.181 4.517 4.340 -0.008 0.000 0.220 64 Q C 0.212 176.187 176.000 -0.041 0.000 0.873 64 Q CA 0.048 55.848 55.803 -0.006 0.000 0.936 64 Q CB 1.264 30.000 28.738 -0.003 0.000 1.105 64 Q HN 0.683 nan 8.270 nan 0.000 0.520 65 S N -0.202 115.470 115.700 -0.047 0.000 2.567 65 S HA 0.566 5.031 4.470 -0.008 0.000 0.270 65 S C -1.999 172.557 174.600 -0.072 0.000 1.152 65 S CA -0.685 57.467 58.200 -0.081 0.000 0.835 65 S CB 0.975 64.135 63.200 -0.066 0.000 1.115 65 S HN 0.152 nan 8.310 nan 0.000 0.459 66 L N 3.598 124.761 121.223 -0.100 0.000 2.356 66 L HA 0.551 4.886 4.340 -0.008 0.000 0.277 66 L C -2.117 174.691 176.870 -0.104 0.000 0.996 66 L CA -1.910 52.866 54.840 -0.108 0.000 0.822 66 L CB 1.745 43.746 42.059 -0.097 0.000 1.256 66 L HN 0.523 nan 8.230 nan 0.000 0.413 67 P HA -0.016 nan 4.420 nan 0.000 0.268 67 P C -0.571 176.694 177.300 -0.059 0.000 1.205 67 P CA -0.160 62.899 63.100 -0.068 0.000 0.771 67 P CB 0.401 32.055 31.700 -0.076 0.000 0.858 68 H N 1.735 120.751 119.070 -0.091 0.000 3.125 68 H HA 0.246 4.798 4.556 -0.008 0.000 0.310 68 H C 1.564 176.845 175.328 -0.078 0.000 0.980 68 H CA 1.746 57.747 56.048 -0.078 0.000 1.422 68 H CB -0.526 29.202 29.762 -0.056 0.000 1.432 68 H HN 0.827 nan 8.280 nan 0.000 0.577 69 G N 3.548 112.023 108.800 -0.542 0.000 2.198 69 G HA2 -0.308 3.648 3.960 -0.008 0.000 0.260 69 G HA3 -0.308 3.648 3.960 -0.008 0.000 0.260 69 G C 1.179 175.938 174.900 -0.233 0.000 1.025 69 G CA 0.541 45.397 45.100 -0.407 0.000 0.769 69 G HN 0.741 nan 8.290 nan 0.000 0.507 70 V N -1.039 118.696 119.914 -0.300 0.000 2.594 70 V HA 0.096 4.212 4.120 -0.008 0.000 0.253 70 V C 2.035 177.938 176.094 -0.319 0.000 1.069 70 V CA 2.430 64.504 62.300 -0.376 0.000 1.082 70 V CB -0.322 31.157 31.823 -0.572 0.000 0.680 70 V HN 0.534 nan 8.190 nan 0.000 0.469 71 F N -0.823 119.140 119.950 0.022 0.000 2.664 71 F HA 0.209 4.731 4.527 -0.008 0.000 0.303 71 F C 1.734 177.556 175.800 0.037 0.000 1.092 71 F CA -0.174 57.863 58.000 0.062 0.000 1.305 71 F CB 0.107 39.195 39.000 0.147 0.000 1.054 71 F HN 0.146 nan 8.300 nan 0.000 0.565 72 D N 0.809 121.279 120.400 0.116 0.000 2.221 72 D HA -0.134 4.501 4.640 -0.008 0.000 0.204 72 D C 1.901 178.245 176.300 0.073 0.000 0.982 72 D CA 1.126 55.163 54.000 0.063 0.000 0.857 72 D CB 0.005 40.796 40.800 -0.015 0.000 0.934 72 D HN 0.154 nan 8.370 nan 0.000 0.475 73 K N -0.033 120.417 120.400 0.083 0.000 2.393 73 K HA 0.142 4.457 4.320 -0.008 0.000 0.193 73 K C 0.868 177.518 176.600 0.083 0.000 1.026 73 K CA -0.018 56.310 56.287 0.069 0.000 1.064 73 K CB 0.425 32.957 32.500 0.054 0.000 0.833 73 K HN 0.227 nan 8.250 nan 0.000 0.521 74 L N 2.929 124.225 121.223 0.121 0.000 2.536 74 L HA 0.111 4.447 4.340 -0.008 0.000 0.242 74 L C 1.137 178.054 176.870 0.078 0.000 1.280 74 L CA -0.164 54.738 54.840 0.104 0.000 1.221 74 L CB -0.454 41.687 42.059 0.136 0.000 1.449 74 L HN 0.086 nan 8.230 nan 0.000 0.405 75 T N -3.883 110.708 114.554 0.062 0.000 3.113 75 T HA -0.038 4.308 4.350 -0.008 0.000 0.256 75 T C 1.341 176.064 174.700 0.038 0.000 1.131 75 T CA 0.325 62.457 62.100 0.054 0.000 1.074 75 T CB 0.139 69.034 68.868 0.046 0.000 0.944 75 T HN 0.320 nan 8.240 nan 0.000 0.516 76 Q N 0.186 120.003 119.800 0.028 0.000 2.282 76 Q HA 0.365 4.701 4.340 -0.008 0.000 0.206 76 Q C -0.017 175.983 176.000 0.001 0.000 0.878 76 Q CA -0.229 55.583 55.803 0.014 0.000 0.944 76 Q CB 0.045 28.789 28.738 0.009 0.000 1.100 76 Q HN 0.402 nan 8.270 nan 0.000 0.509 77 L N 2.330 123.553 121.223 -0.000 0.000 2.462 77 L HA 0.010 4.346 4.340 -0.008 0.000 0.272 77 L C 1.292 178.144 176.870 -0.031 0.000 1.166 77 L CA 0.956 55.778 54.840 -0.029 0.000 0.880 77 L CB 0.903 42.934 42.059 -0.047 0.000 1.142 77 L HN 0.158 nan 8.230 nan 0.000 0.473 78 T N 0.290 114.816 114.554 -0.046 0.000 2.971 78 T HA 0.211 4.556 4.350 -0.008 0.000 0.252 78 T C 0.576 175.247 174.700 -0.049 0.000 1.022 78 T CA -0.233 61.845 62.100 -0.037 0.000 0.980 78 T CB 0.134 68.982 68.868 -0.033 0.000 1.044 78 T HN 0.388 nan 8.240 nan 0.000 0.501 79 K N 0.487 120.830 120.400 -0.096 0.000 2.507 79 K HA 0.633 4.948 4.320 -0.008 0.000 0.251 79 K C -2.336 174.169 176.600 -0.158 0.000 0.943 79 K CA -1.050 55.155 56.287 -0.136 0.000 0.794 79 K CB 2.065 34.397 32.500 -0.281 0.000 1.188 79 K HN 0.156 nan 8.250 nan 0.000 0.428 80 L N 2.548 123.695 121.223 -0.127 0.000 2.439 80 L HA 0.487 4.823 4.340 -0.008 0.000 0.270 80 L C -1.601 175.220 176.870 -0.082 0.000 0.972 80 L CA 0.008 54.740 54.840 -0.180 0.000 0.836 80 L CB 2.147 43.999 42.059 -0.344 0.000 1.255 80 L HN 0.550 nan 8.230 nan 0.000 0.404 81 S N 5.076 120.743 115.700 -0.055 0.000 2.605 81 S HA 0.654 5.120 4.470 -0.008 0.000 0.308 81 S C -0.217 174.417 174.600 0.058 0.000 1.113 81 S CA -0.503 57.714 58.200 0.030 0.000 1.049 81 S CB 0.791 64.017 63.200 0.044 0.000 1.001 81 S HN 0.701 nan 8.310 nan 0.000 0.480 82 L N 3.482 124.774 121.223 0.115 0.000 3.202 82 L HA 0.363 4.699 4.340 -0.008 0.000 0.278 82 L C 0.799 177.797 176.870 0.213 0.000 1.268 82 L CA -0.286 54.669 54.840 0.192 0.000 1.034 82 L CB 0.693 42.936 42.059 0.306 0.000 1.407 82 L HN 0.589 nan 8.230 nan 0.000 0.581 83 S N 0.095 115.906 115.700 0.185 0.000 2.552 83 S HA 0.242 4.708 4.470 -0.008 0.000 0.289 83 S C 0.602 175.322 174.600 0.201 0.000 1.304 83 S CA 0.726 59.064 58.200 0.230 0.000 1.063 83 S CB 0.339 63.670 63.200 0.219 0.000 0.848 83 S HN 0.501 nan 8.310 nan 0.000 0.499 384 G N 0.754 109.615 108.800 0.102 0.000 4.222 384 G HA2 0.440 4.395 3.960 -0.008 0.000 0.301 384 G HA3 0.440 4.395 3.960 -0.008 0.000 0.301 384 G C -0.177 174.757 174.900 0.056 0.000 1.171 384 G CA -0.087 45.064 45.100 0.085 0.000 0.937 384 G HN 0.208 nan 8.290 nan 0.000 0.557 385 L N 1.133 122.400 121.223 0.075 0.000 2.349 385 L HA 0.445 4.781 4.340 -0.008 0.000 0.275 385 L C 0.144 176.984 176.870 -0.049 0.000 1.115 385 L CA -0.120 54.693 54.840 -0.045 0.000 0.820 385 L CB 1.491 43.522 42.059 -0.046 0.000 1.135 385 L HN 0.010 nan 8.230 nan 0.000 0.445 386 S N 2.296 117.868 115.700 -0.213 0.000 2.513 386 S HA 0.658 5.124 4.470 -0.008 0.000 0.299 386 S C -0.844 173.573 174.600 -0.305 0.000 1.087 386 S CA -0.456 57.686 58.200 -0.097 0.000 1.012 386 S CB 1.242 64.424 63.200 -0.030 0.000 1.044 386 S HN 0.258 nan 8.310 nan 0.000 0.485 387 F N 2.018 122.011 119.950 0.072 0.000 2.382 387 F HA 0.411 4.934 4.527 -0.008 0.000 0.361 387 F C 1.172 176.980 175.800 0.012 0.000 1.109 387 F CA -0.708 57.326 58.000 0.056 0.000 1.031 387 F CB 1.288 40.348 39.000 0.100 0.000 1.234 387 F HN 0.505 nan 8.300 nan 0.000 0.445 388 K N 1.929 122.392 120.400 0.105 0.000 2.288 388 K HA 0.116 4.431 4.320 -0.008 0.000 0.201 388 K C 0.896 177.515 176.600 0.032 0.000 1.048 388 K CA 0.675 56.988 56.287 0.043 0.000 0.956 388 K CB 0.241 32.741 32.500 -0.001 0.000 0.746 388 K HN 0.747 nan 8.250 nan 0.000 0.461 389 G N 0.669 109.505 108.800 0.061 0.000 2.770 389 G HA2 0.235 4.190 3.960 -0.008 0.000 0.298 389 G HA3 0.235 4.190 3.960 -0.008 0.000 0.298 389 G C -1.461 173.446 174.900 0.011 0.000 1.534 389 G CA -0.524 44.579 45.100 0.005 0.000 1.046 389 G HN 0.087 nan 8.290 nan 0.000 0.548 390 C N 1.551 120.838 119.300 -0.022 0.000 2.365 390 C HA 0.874 5.329 4.460 -0.008 0.000 0.349 390 C C 0.294 175.141 174.990 -0.237 0.000 1.191 390 C CA -0.131 58.837 59.018 -0.083 0.000 2.114 390 C CB 0.068 27.767 27.740 -0.069 0.000 2.367 390 C HN 0.806 nan 8.230 nan 0.000 0.530 391 C N 2.947 122.039 119.300 -0.346 0.000 2.609 391 C HA 0.871 5.326 4.460 -0.008 0.000 0.313 391 C C -0.272 174.674 174.990 -0.074 0.000 1.175 391 C CA -0.481 58.457 59.018 -0.132 0.000 1.434 391 C CB 0.632 28.349 27.740 -0.038 0.000 2.005 391 C HN 0.987 nan 8.230 nan 0.000 0.471 392 S N 0.596 116.327 115.700 0.051 0.000 2.588 392 S HA 0.414 4.879 4.470 -0.008 0.000 0.269 392 S C 0.330 175.007 174.600 0.128 0.000 1.157 392 S CA -0.318 57.924 58.200 0.069 0.000 0.824 392 S CB 1.309 64.505 63.200 -0.006 0.000 1.126 392 S HN 0.819 nan 8.310 nan 0.000 0.464 393 Q N 1.699 121.580 119.800 0.134 0.000 2.291 393 Q HA -0.031 4.304 4.340 -0.008 0.000 0.206 393 Q C 1.673 177.724 176.000 0.085 0.000 0.976 393 Q CA 2.259 58.148 55.803 0.143 0.000 0.875 393 Q CB -0.833 27.974 28.738 0.116 0.000 0.927 393 Q HN 0.675 nan 8.270 nan 0.000 0.450 394 S N -0.170 115.549 115.700 0.032 0.000 2.453 394 S HA -0.114 4.351 4.470 -0.008 0.000 0.231 394 S C 1.224 175.786 174.600 -0.063 0.000 1.005 394 S CA 0.872 59.072 58.200 -0.001 0.000 0.949 394 S CB -0.162 63.044 63.200 0.011 0.000 0.774 394 S HN 0.318 nan 8.310 nan 0.000 0.510 395 D N 0.631 120.926 120.400 -0.174 0.000 2.213 395 D HA 0.130 4.765 4.640 -0.008 0.000 0.205 395 D C 0.568 176.572 176.300 -0.494 0.000 0.961 395 D CA 0.883 54.609 54.000 -0.456 0.000 0.853 395 D CB -0.072 40.208 40.800 -0.868 0.000 0.967 395 D HN 0.604 nan 8.370 nan 0.000 0.496 396 F N -1.379 118.684 119.950 0.189 0.000 2.781 396 F HA 0.304 4.826 4.527 -0.008 0.000 0.322 396 F C 1.820 177.703 175.800 0.138 0.000 1.108 396 F CA -0.037 58.072 58.000 0.181 0.000 1.179 396 F CB 1.172 40.198 39.000 0.044 0.000 1.072 396 F HN -0.029 nan 8.300 nan 0.000 0.545 397 G N 0.496 109.434 108.800 0.229 0.000 2.779 397 G HA2 -0.354 3.602 3.960 -0.008 0.000 0.230 397 G HA3 -0.354 3.602 3.960 -0.008 0.000 0.230 397 G C 0.702 175.681 174.900 0.132 0.000 1.243 397 G CA 0.650 45.846 45.100 0.160 0.000 0.769 397 G HN 0.406 nan 8.290 nan 0.000 0.516 398 T N 0.823 115.465 114.554 0.147 0.000 2.904 398 T HA 0.521 4.866 4.350 -0.008 0.000 0.290 398 T C 1.650 176.416 174.700 0.110 0.000 1.018 398 T CA 1.358 63.520 62.100 0.104 0.000 1.075 398 T CB 1.135 70.046 68.868 0.072 0.000 0.986 398 T HN 1.097 nan 8.240 nan 0.000 0.523 399 T N -0.600 114.003 114.554 0.083 0.000 3.085 399 T HA 0.183 4.528 4.350 -0.008 0.000 0.264 399 T C 1.103 175.843 174.700 0.068 0.000 1.019 399 T CA 0.230 62.380 62.100 0.083 0.000 0.910 399 T CB -0.107 68.803 68.868 0.071 0.000 1.059 399 T HN 0.520 nan 8.240 nan 0.000 0.542 400 S N 0.660 116.392 115.700 0.054 0.000 2.601 400 S HA 0.428 4.893 4.470 -0.008 0.000 0.244 400 S C 0.281 174.898 174.600 0.028 0.000 1.001 400 S CA -0.698 57.525 58.200 0.038 0.000 0.984 400 S CB -0.481 62.735 63.200 0.027 0.000 0.842 400 S HN 0.458 nan 8.310 nan 0.000 0.474 401 L N 2.067 123.310 121.223 0.034 0.000 2.513 401 L HA 0.192 4.528 4.340 -0.008 0.000 0.272 401 L C 1.127 178.010 176.870 0.021 0.000 1.187 401 L CA 0.284 55.130 54.840 0.011 0.000 0.895 401 L CB 0.655 42.710 42.059 -0.005 0.000 1.147 401 L HN 0.340 nan 8.230 nan 0.000 0.483 402 K N 3.560 123.975 120.400 0.025 0.000 2.391 402 K HA 0.103 4.419 4.320 -0.008 0.000 0.197 402 K C -0.722 175.928 176.600 0.083 0.000 1.087 402 K CA 0.053 56.366 56.287 0.042 0.000 1.012 402 K CB 0.825 33.349 32.500 0.040 0.000 0.925 402 K HN 0.428 nan 8.250 nan 0.000 0.547 403 Y N 1.008 121.256 120.300 -0.086 0.000 2.332 403 Y HA 0.390 4.935 4.550 -0.008 0.000 0.325 403 Y C -1.976 173.835 175.900 -0.148 0.000 1.054 403 Y CA -1.446 56.592 58.100 -0.104 0.000 1.119 403 Y CB 1.373 39.724 38.460 -0.183 0.000 1.168 403 Y HN -0.177 nan 8.280 nan 0.000 0.439 404 L N 6.687 127.842 121.223 -0.114 0.000 2.409 404 L HA 0.542 4.878 4.340 -0.008 0.000 0.272 404 L C -1.840 174.897 176.870 -0.222 0.000 0.980 404 L CA -0.291 54.449 54.840 -0.167 0.000 0.826 404 L CB 1.750 43.654 42.059 -0.259 0.000 1.268 404 L HN 0.698 nan 8.230 nan 0.000 0.407 405 D N 4.915 125.257 120.400 -0.096 0.000 2.471 405 D HA 0.353 4.989 4.640 -0.008 0.000 0.245 405 D C -0.370 175.926 176.300 -0.006 0.000 1.116 405 D CA -0.096 53.875 54.000 -0.047 0.000 0.853 405 D CB 1.115 41.988 40.800 0.123 0.000 1.123 405 D HN 0.641 nan 8.370 nan 0.000 0.540 406 L N 2.603 123.807 121.223 -0.033 0.000 3.066 406 L HA 0.167 4.502 4.340 -0.008 0.000 0.265 406 L C 0.881 177.897 176.870 0.242 0.000 1.232 406 L CA -0.382 54.535 54.840 0.128 0.000 1.031 406 L CB 0.221 42.345 42.059 0.107 0.000 1.379 406 L HN 0.275 nan 8.230 nan 0.000 0.563 407 S N -0.824 115.001 115.700 0.208 0.000 2.584 407 S HA 0.255 4.720 4.470 -0.008 0.000 0.270 407 S C 0.418 175.224 174.600 0.343 0.000 1.346 407 S CA -0.340 57.987 58.200 0.213 0.000 1.018 407 S CB 0.177 63.495 63.200 0.196 0.000 0.899 407 S HN 0.272 nan 8.310 nan 0.000 0.542 408 F N -0.115 119.981 119.950 0.244 0.000 2.969 408 F HA -0.193 4.329 4.527 -0.008 0.000 0.273 408 F C 0.581 176.495 175.800 0.190 0.000 0.986 408 F CA 0.597 58.716 58.000 0.197 0.000 0.926 408 F CB -2.075 36.995 39.000 0.116 0.000 0.887 408 F HN 0.659 nan 8.300 nan 0.000 0.816 409 N N -0.503 118.389 118.700 0.319 0.000 3.369 409 N HA 0.683 5.419 4.740 -0.008 0.000 0.362 409 N C 0.982 176.636 175.510 0.239 0.000 1.523 409 N CA -0.001 53.225 53.050 0.292 0.000 0.684 409 N CB 0.630 39.339 38.487 0.371 0.000 1.796 409 N HN 0.180 nan 8.380 nan 0.000 0.641 410 G N 0.160 109.090 108.800 0.217 0.000 3.137 410 G HA2 0.324 4.279 3.960 -0.008 0.000 0.163 410 G HA3 0.324 4.279 3.960 -0.008 0.000 0.163 410 G C -0.476 174.519 174.900 0.159 0.000 1.602 410 G CA -0.062 45.130 45.100 0.154 0.000 1.067 410 G HN 0.258 nan 8.290 nan 0.000 0.568 411 V N 1.012 120.998 119.914 0.121 0.000 2.498 411 V HA 0.381 4.497 4.120 -0.008 0.000 0.279 411 V C -0.278 175.917 176.094 0.169 0.000 1.048 411 V CA -0.013 62.349 62.300 0.103 0.000 0.967 411 V CB 1.091 32.942 31.823 0.047 0.000 0.988 411 V HN 0.339 nan 8.190 nan 0.000 0.473 412 I N 4.143 124.799 120.570 0.143 0.000 2.390 412 I HA 0.306 4.471 4.170 -0.008 0.000 0.283 412 I C 0.070 176.202 176.117 0.025 0.000 1.016 412 I CA -0.100 61.290 61.300 0.150 0.000 1.151 412 I CB 1.645 39.709 38.000 0.106 0.000 1.293 412 I HN 0.518 nan 8.210 nan 0.000 0.458 413 T N 6.839 121.416 114.554 0.039 0.000 2.767 413 T HA 0.404 4.749 4.350 -0.008 0.000 0.288 413 T C 0.213 174.868 174.700 -0.075 0.000 0.963 413 T CA -0.575 61.512 62.100 -0.022 0.000 1.019 413 T CB 0.892 69.755 68.868 -0.008 0.000 0.923 413 T HN 0.262 nan 8.240 nan 0.000 0.468 414 M N 3.659 123.179 119.600 -0.133 0.000 2.156 414 M HA 0.214 4.690 4.480 -0.008 0.000 0.345 414 M C 1.220 177.396 176.300 -0.208 0.000 1.398 414 M CA -0.226 54.949 55.300 -0.209 0.000 1.148 414 M CB 0.378 32.827 32.600 -0.252 0.000 1.663 414 M HN 0.819 nan 8.290 nan 0.000 0.464 415 S N 0.632 116.214 115.700 -0.196 0.000 2.524 415 S HA 0.161 4.627 4.470 -0.008 0.000 0.222 415 S C 0.701 175.181 174.600 -0.200 0.000 1.040 415 S CA -0.301 57.787 58.200 -0.187 0.000 0.915 415 S CB 0.540 63.666 63.200 -0.124 0.000 0.831 415 S HN 0.579 nan 8.310 nan 0.000 0.492 416 S N 1.638 117.210 115.700 -0.213 0.000 2.532 416 S HA 0.510 4.975 4.470 -0.008 0.000 0.299 416 S C -1.185 173.257 174.600 -0.263 0.000 1.105 416 S CA -0.724 57.361 58.200 -0.190 0.000 1.018 416 S CB 0.693 63.812 63.200 -0.134 0.000 1.021 416 S HN 0.279 nan 8.310 nan 0.000 0.483 417 N N 3.776 122.381 118.700 -0.159 0.000 3.254 417 N HA 0.216 4.951 4.740 -0.008 0.000 0.308 417 N C -0.666 174.934 175.510 0.150 0.000 1.281 417 N CA -0.153 52.860 53.050 -0.062 0.000 1.212 417 N CB -1.108 37.387 38.487 0.013 0.000 1.478 417 N HN 0.699 nan 8.380 nan 0.000 0.548 418 F N -1.737 118.238 119.950 0.042 0.000 3.074 418 F HA -0.262 4.261 4.527 -0.008 0.000 0.287 418 F C 0.385 176.234 175.800 0.081 0.000 0.932 418 F CA -0.277 57.779 58.000 0.094 0.000 0.995 418 F CB -1.710 37.366 39.000 0.128 0.000 0.966 418 F HN 0.223 nan 8.300 nan 0.000 0.721 419 L N 1.588 122.894 121.223 0.139 0.000 2.562 419 L HA 0.440 4.776 4.340 -0.008 0.000 0.271 419 L C 1.239 178.183 176.870 0.124 0.000 1.167 419 L CA 1.342 56.246 54.840 0.108 0.000 0.917 419 L CB 0.441 42.531 42.059 0.051 0.000 1.187 419 L HN 0.596 nan 8.230 nan 0.000 0.482 420 G N 3.977 112.851 108.800 0.124 0.000 2.157 420 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.248 420 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.248 420 G C 0.429 175.415 174.900 0.144 0.000 0.979 420 G CA 0.330 45.500 45.100 0.117 0.000 0.650 420 G HN 0.589 nan 8.290 nan 0.000 0.529 421 L N -0.204 121.133 121.223 0.189 0.000 3.202 421 L HA 0.361 4.696 4.340 -0.008 0.000 0.278 421 L C 1.450 178.411 176.870 0.152 0.000 1.268 421 L CA -0.234 54.728 54.840 0.204 0.000 1.034 421 L CB 0.611 42.869 42.059 0.332 0.000 1.407 421 L HN 0.043 nan 8.230 nan 0.000 0.581 422 E N 0.113 120.384 120.200 0.120 0.000 2.418 422 E HA -0.133 4.212 4.350 -0.008 0.000 0.197 422 E C 1.552 178.182 176.600 0.051 0.000 1.026 422 E CA 0.673 57.124 56.400 0.084 0.000 0.862 422 E CB 0.025 29.774 29.700 0.081 0.000 0.799 422 E HN 0.473 nan 8.360 nan 0.000 0.518 423 Q N -0.069 119.761 119.800 0.050 0.000 2.403 423 Q HA 0.111 4.446 4.340 -0.008 0.000 0.203 423 Q C 0.003 176.014 176.000 0.018 0.000 0.932 423 Q CA -0.114 55.708 55.803 0.033 0.000 0.945 423 Q CB 0.196 28.955 28.738 0.035 0.000 1.045 423 Q HN 0.307 nan 8.270 nan 0.000 0.511 424 L N 1.560 122.788 121.223 0.008 0.000 2.540 424 L HA -0.115 4.220 4.340 -0.008 0.000 0.276 424 L C 1.053 177.903 176.870 -0.033 0.000 1.212 424 L CA 0.766 55.592 54.840 -0.023 0.000 0.893 424 L CB 0.387 42.401 42.059 -0.075 0.000 1.138 424 L HN 0.246 nan 8.230 nan 0.000 0.491 425 E N 0.939 121.130 120.200 -0.015 0.000 2.421 425 E HA 0.085 4.430 4.350 -0.008 0.000 0.209 425 E C -0.060 176.540 176.600 0.001 0.000 0.871 425 E CA -0.015 56.384 56.400 -0.002 0.000 1.064 425 E CB 0.771 30.489 29.700 0.030 0.000 1.075 425 E HN 0.441 nan 8.360 nan 0.000 0.513 426 H N 0.577 119.547 119.070 -0.166 0.000 2.840 426 H HA 0.447 4.998 4.556 -0.008 0.000 0.340 426 H C -1.874 173.223 175.328 -0.385 0.000 1.004 426 H CA -0.753 55.119 56.048 -0.294 0.000 1.288 426 H CB 1.492 30.915 29.762 -0.565 0.000 1.607 426 H HN -0.021 nan 8.280 nan 0.000 0.522 427 L N 5.513 126.489 121.223 -0.411 0.000 2.439 427 L HA 0.355 4.690 4.340 -0.008 0.000 0.270 427 L C -1.356 175.270 176.870 -0.407 0.000 0.972 427 L CA -0.340 54.271 54.840 -0.382 0.000 0.836 427 L CB 1.735 43.612 42.059 -0.304 0.000 1.255 427 L HN 0.624 nan 8.230 nan 0.000 0.404 428 D N 3.849 123.984 120.400 -0.443 0.000 2.505 428 D HA 0.331 4.966 4.640 -0.008 0.000 0.250 428 D C -0.437 175.679 176.300 -0.308 0.000 1.164 428 D CA -0.011 53.852 54.000 -0.229 0.000 0.870 428 D CB 0.851 41.653 40.800 0.003 0.000 1.160 428 D HN 0.450 nan 8.370 nan 0.000 0.549 429 F N 1.100 121.095 119.950 0.075 0.000 2.688 429 F HA 0.167 4.689 4.527 -0.008 0.000 0.310 429 F C 1.347 177.164 175.800 0.028 0.000 1.098 429 F CA -0.577 57.472 58.000 0.081 0.000 1.228 429 F CB 0.571 39.644 39.000 0.121 0.000 1.042 429 F HN 0.257 nan 8.300 nan 0.000 0.557 430 Q N 1.465 121.336 119.800 0.119 0.000 2.283 430 Q HA -0.137 4.198 4.340 -0.008 0.000 0.301 430 Q C 0.276 176.153 176.000 -0.205 0.000 1.063 430 Q CA 0.696 56.478 55.803 -0.035 0.000 0.952 430 Q CB 0.075 28.799 28.738 -0.023 0.000 1.166 430 Q HN 0.413 nan 8.270 nan 0.000 0.381 431 H N 0.848 119.794 119.070 -0.206 0.000 2.899 431 H HA -0.130 4.421 4.556 -0.008 0.000 0.282 431 H C -1.014 174.283 175.328 -0.050 0.000 1.198 431 H CA 0.993 56.899 56.048 -0.237 0.000 1.140 431 H CB -1.458 27.872 29.762 -0.720 0.000 1.317 431 H HN 0.483 nan 8.280 nan 0.000 0.375 432 S N 0.725 116.501 115.700 0.127 0.000 2.513 432 S HA 0.205 4.670 4.470 -0.008 0.000 0.299 432 S C 0.399 175.103 174.600 0.173 0.000 1.087 432 S CA -0.889 57.425 58.200 0.189 0.000 1.012 432 S CB 2.193 65.542 63.200 0.249 0.000 1.044 432 S HN 0.314 nan 8.310 nan 0.000 0.485 433 N N 3.022 121.816 118.700 0.157 0.000 2.421 433 N HA 0.160 4.896 4.740 -0.008 0.000 0.260 433 N C -0.904 174.643 175.510 0.061 0.000 1.173 433 N CA -0.006 53.113 53.050 0.115 0.000 0.960 433 N CB -0.395 38.094 38.487 0.004 0.000 1.273 433 N HN 0.546 nan 8.380 nan 0.000 0.497 434 L N 3.149 124.395 121.223 0.038 0.000 2.367 434 L HA 0.256 4.591 4.340 -0.008 0.000 0.275 434 L C 0.652 177.507 176.870 -0.024 0.000 1.129 434 L CA -0.001 54.812 54.840 -0.044 0.000 0.839 434 L CB 0.630 42.624 42.059 -0.109 0.000 1.133 434 L HN 0.264 nan 8.230 nan 0.000 0.453 435 K N 3.281 123.658 120.400 -0.038 0.000 2.375 435 K HA 0.358 4.673 4.320 -0.008 0.000 0.249 435 K C -0.636 175.956 176.600 -0.013 0.000 0.942 435 K CA -0.813 55.465 56.287 -0.015 0.000 0.806 435 K CB 1.967 34.463 32.500 -0.008 0.000 1.227 435 K HN 0.405 nan 8.250 nan 0.000 0.430 436 Q N 1.107 120.935 119.800 0.046 0.000 2.503 436 Q HA -0.237 4.098 4.340 -0.008 0.000 0.267 436 Q C 0.231 176.334 176.000 0.172 0.000 1.030 436 Q CA 0.956 56.850 55.803 0.153 0.000 1.041 436 Q CB -1.137 27.624 28.738 0.038 0.000 1.406 436 Q HN 0.792 nan 8.270 nan 0.000 0.524 437 M N -1.114 118.541 119.600 0.092 0.000 2.858 437 M HA 0.005 4.480 4.480 -0.008 0.000 0.255 437 M C 1.788 178.139 176.300 0.086 0.000 1.336 437 M CA 1.929 57.256 55.300 0.045 0.000 1.220 437 M CB 0.103 32.676 32.600 -0.046 0.000 1.252 437 M HN 0.178 nan 8.290 nan 0.000 0.538 438 S N 0.069 115.783 115.700 0.024 0.000 2.453 438 S HA -0.064 4.401 4.470 -0.008 0.000 0.231 438 S C 1.138 175.716 174.600 -0.037 0.000 1.005 438 S CA 1.128 59.311 58.200 -0.027 0.000 0.949 438 S CB -0.426 62.730 63.200 -0.074 0.000 0.774 438 S HN 0.528 nan 8.310 nan 0.000 0.510 439 E N 0.194 120.262 120.200 -0.221 0.000 2.478 439 E HA 0.351 4.696 4.350 -0.008 0.000 0.194 439 E C -0.304 175.685 176.600 -1.019 0.000 1.045 439 E CA 0.177 56.189 56.400 -0.646 0.000 0.868 439 E CB 0.028 29.134 29.700 -0.990 0.000 0.885 439 E HN 0.652 nan 8.360 nan 0.000 0.505 440 F N -1.256 118.637 119.950 -0.096 0.000 2.764 440 F HA 0.458 4.980 4.527 -0.008 0.000 0.347 440 F C 0.191 176.101 175.800 0.183 0.000 1.151 440 F CA -1.385 56.549 58.000 -0.110 0.000 1.021 440 F CB 1.307 40.235 39.000 -0.120 0.000 1.438 440 F HN -0.468 nan 8.300 nan 0.000 0.516 441 S N 0.865 116.801 115.700 0.393 0.000 2.468 441 S HA 0.231 4.696 4.470 -0.008 0.000 0.190 441 S C 0.784 175.480 174.600 0.159 0.000 1.445 441 S CA -0.505 57.880 58.200 0.308 0.000 1.084 441 S CB 0.504 63.897 63.200 0.322 0.000 1.175 441 S HN 0.542 nan 8.310 nan 0.000 0.484 442 V N -1.098 118.807 119.914 -0.015 0.000 3.041 442 V HA 0.107 4.223 4.120 -0.008 0.000 0.260 442 V C 0.871 176.938 176.094 -0.045 0.000 1.105 442 V CA 1.192 63.404 62.300 -0.147 0.000 1.125 442 V CB -0.920 30.695 31.823 -0.346 0.000 0.730 442 V HN 0.622 nan 8.190 nan 0.000 0.479 443 F N -0.236 119.881 119.950 0.280 0.000 2.692 443 F HA 0.413 4.936 4.527 -0.007 0.000 0.303 443 F C 1.643 177.520 175.800 0.128 0.000 1.114 443 F CA -0.231 57.874 58.000 0.174 0.000 1.361 443 F CB -0.233 38.857 39.000 0.151 0.000 1.063 443 F HN 0.128 nan 8.300 nan 0.000 0.550 444 L N -0.113 121.266 121.223 0.260 0.000 2.079 444 L HA -0.204 4.131 4.340 -0.008 0.000 0.210 444 L C 2.126 179.090 176.870 0.156 0.000 1.081 444 L CA 1.811 56.768 54.840 0.196 0.000 0.752 444 L CB -0.784 41.371 42.059 0.160 0.000 0.896 444 L HN 0.010 nan 8.230 nan 0.000 0.433 445 S N -0.751 115.043 115.700 0.156 0.000 2.558 445 S HA 0.161 4.626 4.470 -0.008 0.000 0.217 445 S C 0.716 175.372 174.600 0.095 0.000 0.975 445 S CA -0.122 58.152 58.200 0.122 0.000 0.912 445 S CB -0.071 63.211 63.200 0.135 0.000 0.776 445 S HN 0.108 nan 8.310 nan 0.000 0.526 446 L N 3.436 124.712 121.223 0.088 0.000 2.583 446 L HA 0.236 4.572 4.340 -0.008 0.000 0.239 446 L C 1.689 178.574 176.870 0.025 0.000 1.347 446 L CA 0.250 55.106 54.840 0.026 0.000 1.246 446 L CB -1.062 40.968 42.059 -0.048 0.000 1.496 446 L HN 0.380 nan 8.230 nan 0.000 0.413 447 R N -0.986 119.536 120.500 0.037 0.000 2.237 447 R HA -0.055 4.280 4.340 -0.008 0.000 0.219 447 R C 0.573 176.881 176.300 0.014 0.000 1.080 447 R CA 0.913 57.032 56.100 0.031 0.000 0.995 447 R CB 0.060 30.382 30.300 0.038 0.000 0.875 447 R HN 0.303 nan 8.270 nan 0.000 0.462 448 N N 0.592 119.296 118.700 0.005 0.000 2.280 448 N HA 0.037 4.773 4.740 -0.008 0.000 0.192 448 N C -0.185 175.314 175.510 -0.018 0.000 1.109 448 N CA -0.116 52.933 53.050 -0.001 0.000 0.855 448 N CB 0.283 38.774 38.487 0.006 0.000 0.974 448 N HN 0.128 nan 8.380 nan 0.000 0.482 449 L N 1.316 122.515 121.223 -0.040 0.000 2.462 449 L HA 0.146 4.482 4.340 -0.008 0.000 0.272 449 L C 1.055 177.883 176.870 -0.070 0.000 1.166 449 L CA 0.468 55.264 54.840 -0.075 0.000 0.880 449 L CB 0.483 42.465 42.059 -0.129 0.000 1.142 449 L HN 0.004 nan 8.230 nan 0.000 0.473 450 I N 4.288 124.827 120.570 -0.053 0.000 4.032 450 I HA 0.099 4.265 4.170 -0.008 0.000 0.313 450 I C -0.736 175.357 176.117 -0.039 0.000 1.272 450 I CA -0.154 61.127 61.300 -0.032 0.000 1.307 450 I CB 0.335 38.342 38.000 0.011 0.000 1.155 450 I HN 0.496 nan 8.210 nan 0.000 0.431 451 Y N 1.935 122.090 120.300 -0.241 0.000 2.346 451 Y HA 0.661 5.207 4.550 -0.008 0.000 0.332 451 Y C -1.441 174.188 175.900 -0.452 0.000 0.985 451 Y CA -1.327 56.561 58.100 -0.353 0.000 1.112 451 Y CB 1.644 39.835 38.460 -0.448 0.000 1.170 451 Y HN -0.114 nan 8.280 nan 0.000 0.447 452 L N 6.617 127.463 121.223 -0.629 0.000 2.409 452 L HA 0.533 4.868 4.340 -0.008 0.000 0.272 452 L C -1.872 174.676 176.870 -0.537 0.000 0.980 452 L CA -0.314 54.225 54.840 -0.501 0.000 0.826 452 L CB 1.760 43.532 42.059 -0.479 0.000 1.268 452 L HN 0.694 nan 8.230 nan 0.000 0.407 453 D N 4.952 125.166 120.400 -0.310 0.000 2.462 453 D HA 0.358 4.993 4.640 -0.008 0.000 0.245 453 D C 0.120 176.444 176.300 0.041 0.000 1.122 453 D CA -0.199 53.706 54.000 -0.160 0.000 0.864 453 D CB 1.014 41.782 40.800 -0.054 0.000 1.098 453 D HN 0.592 nan 8.370 nan 0.000 0.541 454 I N 0.334 120.941 120.570 0.061 0.000 3.654 454 I HA 0.365 4.530 4.170 -0.008 0.000 0.337 454 I C -0.135 176.006 176.117 0.040 0.000 1.568 454 I CA -0.623 60.766 61.300 0.148 0.000 1.115 454 I CB 0.467 38.602 38.000 0.224 0.000 1.300 454 I HN -0.068 nan 8.210 nan 0.000 0.471 455 S N 1.723 117.419 115.700 -0.008 0.000 2.560 455 S HA 0.106 4.571 4.470 -0.008 0.000 0.284 455 S C 0.489 174.995 174.600 -0.158 0.000 1.327 455 S CA 0.178 58.318 58.200 -0.101 0.000 1.055 455 S CB -0.205 62.993 63.200 -0.004 0.000 0.868 455 S HN 0.581 nan 8.310 nan 0.000 0.506 456 H N 0.169 119.075 119.070 -0.273 0.000 2.677 456 H HA -0.130 4.421 4.556 -0.008 0.000 0.321 456 H C 0.912 176.074 175.328 -0.276 0.000 1.171 456 H CA 1.060 56.863 56.048 -0.408 0.000 1.139 456 H CB -2.236 27.010 29.762 -0.860 0.000 1.515 456 H HN 0.818 nan 8.280 nan 0.000 0.423 457 T N -4.227 110.277 114.554 -0.083 0.000 3.129 457 T HA 0.195 4.540 4.350 -0.008 0.000 0.267 457 T C 0.438 175.216 174.700 0.130 0.000 1.018 457 T CA 0.031 62.160 62.100 0.050 0.000 0.903 457 T CB 0.072 68.972 68.868 0.053 0.000 1.067 457 T HN 0.614 nan 8.240 nan 0.000 0.549 458 H N 0.576 119.629 119.070 -0.028 0.000 2.791 458 H HA -0.124 4.427 4.556 -0.008 0.000 0.302 458 H C -0.363 174.935 175.328 -0.049 0.000 1.198 458 H CA 0.970 57.002 56.048 -0.027 0.000 1.145 458 H CB -2.474 27.286 29.762 -0.003 0.000 1.385 458 H HN 0.381 nan 8.280 nan 0.000 0.409 459 T N 0.753 115.294 114.554 -0.022 0.000 2.780 459 T HA 0.332 4.677 4.350 -0.008 0.000 0.294 459 T C 0.715 175.337 174.700 -0.130 0.000 0.949 459 T CA -0.702 61.360 62.100 -0.064 0.000 1.074 459 T CB 0.978 69.801 68.868 -0.074 0.000 0.910 459 T HN 0.286 nan 8.240 nan 0.000 0.501 460 R N 3.688 124.119 120.500 -0.115 0.000 2.215 460 R HA 0.427 4.762 4.340 -0.008 0.000 0.337 460 R C -1.094 175.087 176.300 -0.198 0.000 1.010 460 R CA -0.444 55.569 56.100 -0.145 0.000 0.871 460 R CB -0.048 30.209 30.300 -0.072 0.000 1.134 460 R HN 0.422 nan 8.270 nan 0.000 0.477 461 V N 4.988 124.683 119.914 -0.364 0.000 2.508 461 V HA 0.477 4.592 4.120 -0.008 0.000 0.281 461 V C 0.699 176.706 176.094 -0.145 0.000 1.041 461 V CA 0.860 62.940 62.300 -0.368 0.000 1.016 461 V CB 0.632 31.999 31.823 -0.759 0.000 0.984 461 V HN 1.024 nan 8.190 nan 0.000 0.478 462 A N 4.812 127.591 122.820 -0.068 0.000 1.728 462 A HA 0.340 4.655 4.320 -0.008 0.000 0.202 462 A C 0.422 178.032 177.584 0.043 0.000 1.758 462 A CA -0.133 51.916 52.037 0.021 0.000 1.146 462 A CB -0.234 18.778 19.000 0.019 0.000 1.056 462 A HN 0.622 nan 8.150 nan 0.000 0.539 463 F N 3.005 122.884 119.950 -0.117 0.000 2.593 463 F HA 0.118 4.641 4.527 -0.008 0.000 0.393 463 F C 0.771 176.499 175.800 -0.120 0.000 1.037 463 F CA -0.163 57.764 58.000 -0.123 0.000 1.195 463 F CB 0.271 39.167 39.000 -0.173 0.000 1.034 463 F HN 0.234 nan 8.300 nan 0.000 0.552 464 N N 3.763 122.095 118.700 -0.613 0.000 2.396 464 N HA -0.007 4.728 4.740 -0.008 0.000 0.180 464 N C 1.768 176.801 175.510 -0.795 0.000 1.028 464 N CA 1.139 53.854 53.050 -0.559 0.000 0.893 464 N CB -0.140 38.166 38.487 -0.302 0.000 0.967 464 N HN 0.762 nan 8.380 nan 0.000 0.440 465 G N 0.015 107.853 108.800 -1.602 0.000 3.314 465 G HA2 0.030 3.985 3.960 -0.008 0.000 0.238 465 G HA3 0.030 3.985 3.960 -0.008 0.000 0.238 465 G C 1.290 175.890 174.900 -0.500 0.000 1.184 465 G CA -0.402 44.114 45.100 -0.973 0.000 0.806 465 G HN 0.284 nan 8.290 nan 0.000 0.536 466 I N -0.817 119.426 120.570 -0.544 0.000 2.185 466 I HA -0.200 3.966 4.170 -0.008 0.000 0.246 466 I C 1.430 177.468 176.117 -0.132 0.000 1.088 466 I CA 1.487 62.607 61.300 -0.300 0.000 1.347 466 I CB 0.064 37.693 38.000 -0.618 0.000 1.041 466 I HN 0.267 nan 8.210 nan 0.000 0.415 467 F N 0.650 120.659 119.950 0.099 0.000 2.639 467 F HA 0.237 4.760 4.527 -0.008 0.000 0.300 467 F C 0.746 176.620 175.800 0.122 0.000 1.109 467 F CA -0.706 57.379 58.000 0.141 0.000 1.335 467 F CB -0.515 38.516 39.000 0.051 0.000 1.014 467 F HN -0.011 nan 8.300 nan 0.000 0.537 468 N N 0.810 119.646 118.700 0.226 0.000 2.412 468 N HA 0.199 4.934 4.740 -0.008 0.000 0.254 468 N C 1.152 176.788 175.510 0.210 0.000 1.232 468 N CA 0.956 54.111 53.050 0.174 0.000 0.880 468 N CB 0.488 39.056 38.487 0.136 0.000 1.076 468 N HN 0.453 nan 8.380 nan 0.000 0.458 469 G N 1.530 110.425 108.800 0.158 0.000 2.213 469 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.226 469 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.226 469 G C 0.322 175.292 174.900 0.116 0.000 0.992 469 G CA -0.420 44.765 45.100 0.142 0.000 0.632 469 G HN 0.484 nan 8.290 nan 0.000 0.511 470 L N 2.574 123.867 121.223 0.117 0.000 2.934 470 L HA 0.278 4.613 4.340 -0.008 0.000 0.233 470 L C 1.939 178.824 176.870 0.026 0.000 1.358 470 L CA 0.180 55.050 54.840 0.050 0.000 1.233 470 L CB 0.286 42.347 42.059 0.004 0.000 1.594 470 L HN 0.188 nan 8.230 nan 0.000 0.439 471 S N -0.758 114.964 115.700 0.038 0.000 2.400 471 S HA -0.155 4.310 4.470 -0.008 0.000 0.232 471 S C 1.923 176.531 174.600 0.012 0.000 1.025 471 S CA 1.452 59.671 58.200 0.031 0.000 0.993 471 S CB 0.057 63.278 63.200 0.036 0.000 0.808 471 S HN 0.536 nan 8.310 nan 0.000 0.478 472 S N 0.632 116.333 115.700 0.000 0.000 2.575 472 S HA 0.267 4.732 4.470 -0.008 0.000 0.215 472 S C 0.347 174.929 174.600 -0.029 0.000 0.966 472 S CA -0.324 57.871 58.200 -0.009 0.000 0.911 472 S CB -0.155 63.041 63.200 -0.005 0.000 0.780 472 S HN 0.280 nan 8.310 nan 0.000 0.514 473 L N 2.648 123.839 121.223 -0.052 0.000 2.540 473 L HA 0.024 4.359 4.340 -0.008 0.000 0.276 473 L C 0.940 177.761 176.870 -0.082 0.000 1.212 473 L CA 1.079 55.861 54.840 -0.096 0.000 0.893 473 L CB 0.356 42.323 42.059 -0.154 0.000 1.138 473 L HN 0.125 nan 8.230 nan 0.000 0.491 474 E N 2.530 122.682 120.200 -0.080 0.000 2.364 474 E HA 0.175 4.520 4.350 -0.008 0.000 0.203 474 E C -0.692 175.870 176.600 -0.064 0.000 0.888 474 E CA 0.058 56.427 56.400 -0.052 0.000 0.989 474 E CB 0.797 30.487 29.700 -0.017 0.000 0.985 474 E HN 0.389 nan 8.360 nan 0.000 0.499 475 V N 2.454 122.290 119.914 -0.130 0.000 2.444 475 V HA 0.316 4.431 4.120 -0.008 0.000 0.294 475 V C -1.202 174.675 176.094 -0.363 0.000 1.022 475 V CA -0.793 61.390 62.300 -0.196 0.000 0.850 475 V CB 1.881 33.536 31.823 -0.280 0.000 0.992 475 V HN 0.067 nan 8.190 nan 0.000 0.426 476 L N 6.080 127.148 121.223 -0.258 0.000 2.372 476 L HA 0.608 4.944 4.340 -0.008 0.000 0.273 476 L C -0.467 176.284 176.870 -0.198 0.000 0.989 476 L CA -0.278 54.363 54.840 -0.332 0.000 0.841 476 L CB 1.383 43.215 42.059 -0.378 0.000 1.225 476 L HN 0.555 nan 8.230 nan 0.000 0.414 477 K N 6.937 127.197 120.400 -0.233 0.000 2.339 477 K HA 0.534 4.850 4.320 -0.008 0.000 0.264 477 K C -0.067 176.496 176.600 -0.060 0.000 0.986 477 K CA -0.262 55.969 56.287 -0.094 0.000 0.866 477 K CB 1.424 33.866 32.500 -0.097 0.000 1.103 477 K HN 0.780 nan 8.250 nan 0.000 0.441 478 M N 0.187 119.785 119.600 -0.005 0.000 3.262 478 M HA 0.380 4.855 4.480 -0.008 0.000 0.450 478 M C -0.286 175.997 176.300 -0.028 0.000 1.524 478 M CA -0.618 54.697 55.300 0.026 0.000 0.770 478 M CB 1.073 33.764 32.600 0.152 0.000 1.459 478 M HN 0.353 nan 8.290 nan 0.000 0.517 479 A N 0.926 123.696 122.820 -0.083 0.000 2.466 479 A HA 0.560 4.875 4.320 -0.008 0.000 0.238 479 A C 1.491 178.769 177.584 -0.509 0.000 1.074 479 A CA 0.889 52.819 52.037 -0.178 0.000 0.774 479 A CB -0.493 18.451 19.000 -0.093 0.000 1.015 479 A HN 1.531 nan 8.150 nan 0.000 0.498 480 G N 0.887 109.376 108.800 -0.520 0.000 2.143 480 G HA2 -0.227 3.728 3.960 -0.008 0.000 0.248 480 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.248 480 G C 0.200 174.844 174.900 -0.427 0.000 0.991 480 G CA 0.459 45.128 45.100 -0.719 0.000 0.689 480 G HN 0.827 nan 8.290 nan 0.000 0.522 481 N N -0.262 118.279 118.700 -0.264 0.000 2.909 481 N HA 0.786 5.521 4.740 -0.008 0.000 0.326 481 N C 0.382 175.819 175.510 -0.122 0.000 1.368 481 N CA 0.399 53.328 53.050 -0.202 0.000 0.797 481 N CB 1.326 39.688 38.487 -0.209 0.000 1.150 481 N HN 0.862 nan 8.380 nan 0.000 0.550 482 S N -0.978 114.623 115.700 -0.165 0.000 2.615 482 S HA 0.700 5.165 4.470 -0.008 0.000 0.269 482 S C -1.747 172.730 174.600 -0.205 0.000 1.161 482 S CA -0.818 57.357 58.200 -0.041 0.000 0.817 482 S CB 0.992 64.191 63.200 -0.002 0.000 1.131 482 S HN 0.291 nan 8.310 nan 0.000 0.467 483 F N 1.104 121.051 119.950 -0.006 0.000 2.551 483 F HA 0.533 5.056 4.527 -0.008 0.000 0.316 483 F C 0.368 176.187 175.800 0.031 0.000 1.089 483 F CA -0.614 57.392 58.000 0.009 0.000 0.915 483 F CB 2.112 41.119 39.000 0.012 0.000 1.186 483 F HN 0.813 nan 8.300 nan 0.000 0.456 484 Q N 2.577 122.492 119.800 0.191 0.000 2.263 484 Q HA 0.037 4.372 4.340 -0.008 0.000 0.289 484 Q C 0.102 176.214 176.000 0.188 0.000 1.061 484 Q CA 0.766 56.654 55.803 0.141 0.000 0.927 484 Q CB 0.212 29.009 28.738 0.097 0.000 1.154 484 Q HN 0.828 nan 8.270 nan 0.000 0.378 485 E N 2.777 123.054 120.200 0.128 0.000 3.286 485 E HA -0.362 3.983 4.350 -0.008 0.000 0.292 485 E C -0.622 176.073 176.600 0.158 0.000 0.928 485 E CA 0.711 57.179 56.400 0.113 0.000 0.982 485 E CB -1.763 27.981 29.700 0.073 0.000 1.500 485 E HN 1.068 nan 8.360 nan 0.000 0.441 486 N N -1.151 117.652 118.700 0.173 0.000 2.708 486 N HA -0.247 4.488 4.740 -0.008 0.000 0.249 486 N C -0.652 174.941 175.510 0.140 0.000 1.097 486 N CA 1.068 54.202 53.050 0.139 0.000 0.710 486 N CB -0.887 37.642 38.487 0.070 0.000 1.032 486 N HN 0.399 nan 8.380 nan 0.000 0.551 487 F N 0.764 120.724 119.950 0.016 0.000 2.467 487 F HA 0.526 5.048 4.527 -0.008 0.000 0.336 487 F C -0.428 175.286 175.800 -0.143 0.000 1.123 487 F CA -1.325 56.653 58.000 -0.037 0.000 0.964 487 F CB 0.860 39.863 39.000 0.006 0.000 1.136 487 F HN -0.059 nan 8.300 nan 0.000 0.447 488 L N 9.665 130.325 121.223 -0.937 0.000 2.295 488 L HA 0.535 4.871 4.340 -0.008 0.000 0.288 488 L C -2.500 173.697 176.870 -1.122 0.000 1.079 488 L CA -1.943 52.321 54.840 -0.960 0.000 0.830 488 L CB -0.025 41.620 42.059 -0.689 0.000 1.200 488 L HN 0.394 nan 8.230 nan 0.000 0.438 489 P HA 0.249 nan 4.420 nan 0.000 0.284 489 P C -1.172 175.923 177.300 -0.341 0.000 1.292 489 P CA -0.533 62.330 63.100 -0.395 0.000 0.800 489 P CB 0.545 32.226 31.700 -0.033 0.000 1.188 490 D N 0.079 120.357 120.400 -0.204 0.000 2.545 490 D HA 0.084 4.719 4.640 -0.008 0.000 0.227 490 D C 0.855 177.016 176.300 -0.232 0.000 1.150 490 D CA 0.302 54.189 54.000 -0.188 0.000 1.046 490 D CB -0.963 39.785 40.800 -0.086 0.000 1.098 490 D HN 0.308 nan 8.370 nan 0.000 0.502 491 I N -3.019 117.284 120.570 -0.445 0.000 3.956 491 I HA 0.189 4.355 4.170 -0.008 0.000 0.333 491 I C 0.268 176.178 176.117 -0.346 0.000 1.302 491 I CA -0.018 61.007 61.300 -0.458 0.000 1.122 491 I CB 0.086 37.769 38.000 -0.529 0.000 1.013 491 I HN -0.079 nan 8.210 nan 0.000 0.405 492 F N 0.565 120.567 119.950 0.087 0.000 2.653 492 F HA 0.259 4.782 4.527 -0.007 0.000 0.304 492 F C 2.304 178.137 175.800 0.054 0.000 1.092 492 F CA -0.066 57.987 58.000 0.089 0.000 1.279 492 F CB -0.442 38.611 39.000 0.087 0.000 1.044 492 F HN -0.038 nan 8.300 nan 0.000 0.564 493 T N 0.037 114.679 114.554 0.147 0.000 2.803 493 T HA -0.173 4.173 4.350 -0.008 0.000 0.269 493 T C 1.643 176.400 174.700 0.095 0.000 1.052 493 T CA 1.883 64.045 62.100 0.102 0.000 1.136 493 T CB -0.085 68.812 68.868 0.047 0.000 0.864 493 T HN 0.394 nan 8.240 nan 0.000 0.467 494 E N 0.188 120.447 120.200 0.099 0.000 2.442 494 E HA 0.111 4.456 4.350 -0.008 0.000 0.195 494 E C 0.617 177.266 176.600 0.083 0.000 1.030 494 E CA 0.203 56.654 56.400 0.085 0.000 0.869 494 E CB 0.087 29.839 29.700 0.086 0.000 0.857 494 E HN 0.502 nan 8.360 nan 0.000 0.505 495 L N 1.414 122.700 121.223 0.105 0.000 2.990 495 L HA 0.280 4.615 4.340 -0.008 0.000 0.231 495 L C 1.350 178.248 176.870 0.047 0.000 1.341 495 L CA -0.183 54.699 54.840 0.068 0.000 1.208 495 L CB -0.111 41.993 42.059 0.076 0.000 1.571 495 L HN -0.064 nan 8.230 nan 0.000 0.453 496 R N 0.073 120.600 120.500 0.044 0.000 2.193 496 R HA -0.090 4.246 4.340 -0.008 0.000 0.229 496 R C 1.113 177.424 176.300 0.017 0.000 1.110 496 R CA 0.838 56.960 56.100 0.036 0.000 0.988 496 R CB -0.007 30.316 30.300 0.037 0.000 0.871 496 R HN 0.456 nan 8.270 nan 0.000 0.458 497 N N 0.032 118.736 118.700 0.007 0.000 2.336 497 N HA 0.064 4.799 4.740 -0.008 0.000 0.189 497 N C -0.200 175.298 175.510 -0.019 0.000 1.113 497 N CA 0.126 53.174 53.050 -0.003 0.000 0.858 497 N CB 0.287 38.772 38.487 -0.003 0.000 0.970 497 N HN 0.102 nan 8.380 nan 0.000 0.471 498 L N 1.127 122.330 121.223 -0.033 0.000 2.559 498 L HA -0.038 4.297 4.340 -0.008 0.000 0.274 498 L C 1.447 178.287 176.870 -0.050 0.000 1.205 498 L CA 0.603 55.406 54.840 -0.063 0.000 0.907 498 L CB 0.630 42.624 42.059 -0.108 0.000 1.153 498 L HN 0.255 nan 8.230 nan 0.000 0.490 499 T N 0.240 114.779 114.554 -0.025 0.000 2.969 499 T HA 0.147 4.493 4.350 -0.008 0.000 0.250 499 T C -0.040 174.682 174.700 0.037 0.000 1.021 499 T CA -0.133 61.969 62.100 0.003 0.000 1.003 499 T CB 0.243 69.131 68.868 0.033 0.000 1.040 499 T HN 0.252 nan 8.240 nan 0.000 0.492 500 F N 1.280 121.141 119.950 -0.150 0.000 2.557 500 F HA 0.686 5.208 4.527 -0.008 0.000 0.316 500 F C -2.026 173.640 175.800 -0.224 0.000 1.141 500 F CA -1.573 56.326 58.000 -0.167 0.000 0.922 500 F CB 2.077 40.997 39.000 -0.134 0.000 1.194 500 F HN 0.048 nan 8.300 nan 0.000 0.443 501 L N 6.341 127.260 121.223 -0.507 0.000 2.441 501 L HA 0.496 4.831 4.340 -0.008 0.000 0.270 501 L C -1.753 174.853 176.870 -0.440 0.000 0.973 501 L CA -0.239 54.364 54.840 -0.396 0.000 0.842 501 L CB 1.459 43.240 42.059 -0.462 0.000 1.239 501 L HN 0.557 nan 8.230 nan 0.000 0.406 502 D N 4.865 125.138 120.400 -0.212 0.000 2.392 502 D HA 0.359 4.995 4.640 -0.008 0.000 0.228 502 D C -0.150 176.124 176.300 -0.043 0.000 1.074 502 D CA 0.039 53.960 54.000 -0.132 0.000 0.838 502 D CB 1.031 41.858 40.800 0.045 0.000 1.067 502 D HN 0.663 nan 8.370 nan 0.000 0.511 503 L N 2.608 123.805 121.223 -0.043 0.000 3.168 503 L HA 0.153 4.489 4.340 -0.008 0.000 0.277 503 L C 0.679 177.575 176.870 0.043 0.000 1.245 503 L CA -0.310 54.572 54.840 0.069 0.000 1.035 503 L CB 0.325 42.462 42.059 0.129 0.000 1.399 503 L HN 0.291 nan 8.230 nan 0.000 0.580 504 S N -0.581 115.114 115.700 -0.008 0.000 2.579 504 S HA 0.136 4.602 4.470 -0.008 0.000 0.275 504 S C 0.569 175.158 174.600 -0.018 0.000 1.345 504 S CA -0.315 57.883 58.200 -0.002 0.000 1.031 504 S CB 0.941 64.145 63.200 0.006 0.000 0.892 504 S HN 0.456 nan 8.310 nan 0.000 0.529 505 Q N -0.702 119.082 119.800 -0.028 0.000 2.475 505 Q HA -0.184 4.152 4.340 -0.008 0.000 0.280 505 Q C -0.087 175.850 176.000 -0.105 0.000 1.234 505 Q CA 0.687 56.407 55.803 -0.137 0.000 0.873 505 Q CB -2.640 26.001 28.738 -0.162 0.000 1.256 505 Q HN 0.781 nan 8.270 nan 0.000 0.475 506 C N -0.263 119.027 119.300 -0.017 0.000 2.884 506 C HA 0.102 4.557 4.460 -0.008 0.000 0.287 506 C C 1.147 176.186 174.990 0.081 0.000 1.310 506 C CA 0.283 59.349 59.018 0.079 0.000 1.725 506 C CB -0.301 27.616 27.740 0.294 0.000 2.060 506 C HN 0.695 nan 8.230 nan 0.000 0.618 507 Q N -0.501 119.288 119.800 -0.018 0.000 2.468 507 Q HA -0.219 4.116 4.340 -0.008 0.000 0.256 507 Q C -0.170 175.775 176.000 -0.092 0.000 0.984 507 Q CA 0.507 56.292 55.803 -0.031 0.000 1.110 507 Q CB -1.527 27.220 28.738 0.015 0.000 1.527 507 Q HN 0.676 nan 8.270 nan 0.000 0.535 508 L N 0.503 121.595 121.223 -0.218 0.000 2.456 508 L HA -0.010 4.326 4.340 -0.008 0.000 0.272 508 L C 1.447 177.852 176.870 -0.775 0.000 1.189 508 L CA 0.880 55.462 54.840 -0.428 0.000 0.846 508 L CB 0.413 42.202 42.059 -0.451 0.000 1.111 508 L HN 0.195 nan 8.230 nan 0.000 0.475 509 E N 0.575 120.510 120.200 -0.442 0.000 2.467 509 E HA 0.134 4.479 4.350 -0.008 0.000 0.213 509 E C -0.370 176.307 176.600 0.127 0.000 0.823 509 E CA -0.046 56.216 56.400 -0.230 0.000 1.233 509 E CB 0.979 30.696 29.700 0.027 0.000 1.233 509 E HN 0.502 nan 8.360 nan 0.000 0.585 510 Q N 0.686 120.615 119.800 0.214 0.000 2.416 510 Q HA 0.470 4.805 4.340 -0.008 0.000 0.281 510 Q C -1.200 174.956 176.000 0.260 0.000 1.067 510 Q CA -0.835 55.191 55.803 0.371 0.000 0.809 510 Q CB 2.691 31.659 28.738 0.383 0.000 1.418 510 Q HN 0.033 nan 8.270 nan 0.000 0.411 511 L N -1.631 119.696 121.223 0.172 0.000 2.388 511 L HA 0.694 5.030 4.340 -0.008 0.000 0.264 511 L C 0.148 176.943 176.870 -0.125 0.000 0.998 511 L CA -0.860 53.872 54.840 -0.180 0.000 0.817 511 L CB 1.554 43.527 42.059 -0.144 0.000 1.338 511 L HN 0.467 nan 8.230 nan 0.000 0.414 512 S N 2.098 117.556 115.700 -0.403 0.000 2.537 512 S HA 0.269 4.735 4.470 -0.008 0.000 0.286 512 S C -1.165 173.391 174.600 -0.072 0.000 1.299 512 S CA -0.540 57.622 58.200 -0.063 0.000 1.067 512 S CB 0.387 63.512 63.200 -0.125 0.000 0.864 512 S HN 0.727 nan 8.310 nan 0.000 0.494 513 P HA -0.053 nan 4.420 nan 0.000 0.225 513 P C 0.902 178.224 177.300 0.037 0.000 1.148 513 P CA 1.140 64.333 63.100 0.156 0.000 0.779 513 P CB -0.385 31.474 31.700 0.266 0.000 0.780 514 T N -4.893 109.649 114.554 -0.020 0.000 3.092 514 T HA 0.502 4.847 4.350 -0.008 0.000 0.258 514 T C 1.737 176.373 174.700 -0.107 0.000 1.031 514 T CA 0.298 62.380 62.100 -0.029 0.000 0.925 514 T CB -0.339 68.532 68.868 0.004 0.000 1.036 514 T HN -0.044 nan 8.240 nan 0.000 0.544 515 A N 1.580 124.230 122.820 -0.284 0.000 1.948 515 A HA 0.067 4.383 4.320 -0.008 0.000 0.220 515 A C 1.475 178.871 177.584 -0.313 0.000 1.177 515 A CA 1.160 52.929 52.037 -0.447 0.000 0.636 515 A CB -0.925 17.559 19.000 -0.860 0.000 0.815 515 A HN 0.660 nan 8.150 nan 0.000 0.449 516 F N -1.007 118.983 119.950 0.065 0.000 2.653 516 F HA 0.193 4.715 4.527 -0.007 0.000 0.304 516 F C 1.719 177.546 175.800 0.044 0.000 1.092 516 F CA -0.306 57.727 58.000 0.054 0.000 1.279 516 F CB -0.172 38.839 39.000 0.018 0.000 1.044 516 F HN 0.195 nan 8.300 nan 0.000 0.564 517 N N 0.448 119.239 118.700 0.151 0.000 2.272 517 N HA -0.176 4.559 4.740 -0.008 0.000 0.185 517 N C 1.891 177.464 175.510 0.105 0.000 1.014 517 N CA 1.457 54.575 53.050 0.114 0.000 0.870 517 N CB -0.047 38.484 38.487 0.072 0.000 0.975 517 N HN 0.240 nan 8.380 nan 0.000 0.433 518 S N 0.086 115.852 115.700 0.110 0.000 2.575 518 S HA 0.133 4.599 4.470 -0.008 0.000 0.215 518 S C 0.799 175.450 174.600 0.085 0.000 0.966 518 S CA -0.211 58.043 58.200 0.090 0.000 0.911 518 S CB -0.085 63.167 63.200 0.087 0.000 0.780 518 S HN 0.160 nan 8.310 nan 0.000 0.514 519 L N 3.284 124.567 121.223 0.099 0.000 2.648 519 L HA 0.290 4.625 4.340 -0.008 0.000 0.238 519 L C 1.458 178.351 176.870 0.037 0.000 1.316 519 L CA -0.325 54.551 54.840 0.060 0.000 1.241 519 L CB -0.341 41.748 42.059 0.051 0.000 1.499 519 L HN 0.385 nan 8.230 nan 0.000 0.411 520 S N -2.445 113.278 115.700 0.038 0.000 2.474 520 S HA -0.097 4.368 4.470 -0.008 0.000 0.235 520 S C 1.561 176.170 174.600 0.016 0.000 0.997 520 S CA 0.724 58.943 58.200 0.032 0.000 0.949 520 S CB 0.026 63.246 63.200 0.034 0.000 0.766 520 S HN 0.487 nan 8.310 nan 0.000 0.517 521 S N 0.676 116.379 115.700 0.005 0.000 2.540 521 S HA 0.370 4.835 4.470 -0.008 0.000 0.218 521 S C 0.158 174.746 174.600 -0.021 0.000 0.977 521 S CA -0.557 57.641 58.200 -0.004 0.000 0.918 521 S CB -0.150 63.050 63.200 -0.001 0.000 0.806 521 S HN 0.448 nan 8.310 nan 0.000 0.496 522 L N 2.639 123.838 121.223 -0.040 0.000 2.513 522 L HA 0.112 4.448 4.340 -0.008 0.000 0.272 522 L C 0.899 177.718 176.870 -0.086 0.000 1.187 522 L CA 0.954 55.743 54.840 -0.086 0.000 0.895 522 L CB 0.516 42.494 42.059 -0.136 0.000 1.147 522 L HN 0.120 nan 8.230 nan 0.000 0.483 523 Q N 2.981 122.730 119.800 -0.085 0.000 2.442 523 Q HA 0.269 4.605 4.340 -0.008 0.000 0.228 523 Q C -0.679 175.245 176.000 -0.126 0.000 0.902 523 Q CA 0.182 55.944 55.803 -0.067 0.000 0.933 523 Q CB 0.917 29.651 28.738 -0.008 0.000 1.071 523 Q HN 0.507 nan 8.270 nan 0.000 0.562 524 V N 1.864 121.648 119.914 -0.217 0.000 2.483 524 V HA 0.349 4.465 4.120 -0.008 0.000 0.297 524 V C -1.380 174.377 176.094 -0.562 0.000 1.027 524 V CA -0.764 61.307 62.300 -0.381 0.000 0.855 524 V CB 1.978 33.520 31.823 -0.468 0.000 0.995 524 V HN 0.092 nan 8.190 nan 0.000 0.424 525 L N 4.893 125.810 121.223 -0.510 0.000 2.343 525 L HA 0.649 4.985 4.340 -0.008 0.000 0.278 525 L C -0.572 175.990 176.870 -0.512 0.000 0.996 525 L CA -0.102 54.405 54.840 -0.555 0.000 0.831 525 L CB 1.591 43.294 42.059 -0.593 0.000 1.232 525 L HN 0.609 nan 8.230 nan 0.000 0.413 526 N N 5.786 124.198 118.700 -0.479 0.000 2.469 526 N HA 0.333 5.068 4.740 -0.008 0.000 0.253 526 N C -0.253 175.073 175.510 -0.306 0.000 0.970 526 N CA -0.310 52.522 53.050 -0.363 0.000 0.940 526 N CB 0.960 39.274 38.487 -0.288 0.000 1.128 526 N HN 0.577 nan 8.380 nan 0.000 0.503 527 M N 0.544 119.904 119.600 -0.400 0.000 2.484 527 M HA 0.146 4.621 4.480 -0.008 0.000 0.307 527 M C 0.660 176.844 176.300 -0.194 0.000 1.149 527 M CA -0.234 54.845 55.300 -0.368 0.000 0.972 527 M CB -1.009 31.040 32.600 -0.919 0.000 1.400 527 M HN 0.322 nan 8.290 nan 0.000 0.508 528 S N 0.601 116.222 115.700 -0.131 0.000 2.560 528 S HA 0.039 4.504 4.470 -0.008 0.000 0.284 528 S C 0.775 175.433 174.600 0.095 0.000 1.327 528 S CA 0.681 58.870 58.200 -0.019 0.000 1.055 528 S CB -0.082 63.112 63.200 -0.011 0.000 0.868 528 S HN 0.749 nan 8.310 nan 0.000 0.506 529 H N 1.811 120.858 119.070 -0.039 0.000 2.791 529 H HA -0.166 4.386 4.556 -0.008 0.000 0.302 529 H C 0.171 175.463 175.328 -0.060 0.000 1.198 529 H CA 0.533 56.548 56.048 -0.055 0.000 1.145 529 H CB -1.254 28.495 29.762 -0.021 0.000 1.385 529 H HN 0.592 nan 8.280 nan 0.000 0.409 530 N N 0.004 118.753 118.700 0.081 0.000 2.547 530 N HA 0.159 4.894 4.740 -0.008 0.000 0.301 530 N C 0.459 175.881 175.510 -0.146 0.000 1.328 530 N CA -0.379 52.638 53.050 -0.056 0.000 0.932 530 N CB 0.331 38.748 38.487 -0.116 0.000 1.104 530 N HN 0.301 nan 8.380 nan 0.000 0.548 531 N N 0.079 118.607 118.700 -0.287 0.000 2.497 531 N HA 0.233 4.968 4.740 -0.008 0.000 0.284 531 N C -1.136 174.298 175.510 -0.127 0.000 1.459 531 N CA -0.159 52.798 53.050 -0.154 0.000 0.899 531 N CB 0.045 38.578 38.487 0.077 0.000 1.316 531 N HN 0.280 nan 8.380 nan 0.000 0.500 532 F N -0.197 119.756 119.950 0.005 0.000 2.495 532 F HA 0.160 4.683 4.527 -0.007 0.000 0.365 532 F C 1.238 176.989 175.800 -0.083 0.000 1.090 532 F CA -0.283 57.760 58.000 0.072 0.000 1.235 532 F CB 0.501 39.578 39.000 0.129 0.000 1.119 532 F HN 0.039 nan 8.300 nan 0.000 0.562 533 F N 0.531 120.612 119.950 0.218 0.000 2.749 533 F HA 0.102 4.624 4.527 -0.008 0.000 0.300 533 F C 0.960 176.740 175.800 -0.033 0.000 1.103 533 F CA -0.025 58.026 58.000 0.085 0.000 1.342 533 F CB 0.081 39.114 39.000 0.055 0.000 1.098 533 F HN 0.356 nan 8.300 nan 0.000 0.586 534 S N -0.134 115.646 115.700 0.133 0.000 2.595 534 S HA 0.755 5.220 4.470 -0.008 0.000 0.281 534 S C -1.395 173.129 174.600 -0.126 0.000 1.117 534 S CA -0.801 57.363 58.200 -0.059 0.000 0.873 534 S CB 2.526 65.714 63.200 -0.020 0.000 1.108 534 S HN -0.004 nan 8.310 nan 0.000 0.477 535 L N 1.019 122.144 121.223 -0.163 0.000 2.408 535 L HA 0.811 5.147 4.340 -0.008 0.000 0.268 535 L C -1.737 175.061 176.870 -0.121 0.000 0.986 535 L CA 0.026 54.767 54.840 -0.165 0.000 0.820 535 L CB 1.827 43.882 42.059 -0.008 0.000 1.303 535 L HN 0.947 nan 8.230 nan 0.000 0.411 536 D N 0.423 120.734 120.400 -0.148 0.000 2.523 536 D HA 0.566 5.201 4.640 -0.008 0.000 0.236 536 D C 0.304 176.505 176.300 -0.165 0.000 1.094 536 D CA 0.218 54.084 54.000 -0.224 0.000 0.942 536 D CB 2.271 42.879 40.800 -0.320 0.000 1.447 536 D HN 0.669 nan 8.370 nan 0.000 0.479 537 T N -2.216 112.193 114.554 -0.242 0.000 3.037 537 T HA -0.020 4.325 4.350 -0.008 0.000 0.252 537 T C 1.843 176.509 174.700 -0.057 0.000 1.073 537 T CA 0.038 62.021 62.100 -0.195 0.000 1.091 537 T CB -0.347 68.309 68.868 -0.353 0.000 0.935 537 T HN 0.471 nan 8.240 nan 0.000 0.488 538 F N 3.329 123.226 119.950 -0.088 0.000 2.161 538 F HA 0.163 4.686 4.527 -0.008 0.000 0.300 538 F C -0.997 174.726 175.800 -0.128 0.000 1.089 538 F CA 0.191 58.140 58.000 -0.085 0.000 1.282 538 F CB -2.254 36.694 39.000 -0.087 0.000 1.010 538 F HN 0.163 nan 8.300 nan 0.000 0.485 539 P HA -0.088 nan 4.420 nan 0.000 0.233 539 P C 0.336 177.345 177.300 -0.484 0.000 1.167 539 P CA 1.390 64.104 63.100 -0.643 0.000 0.770 539 P CB -0.441 30.674 31.700 -0.976 0.000 0.837 540 Y N -1.487 118.875 120.300 0.103 0.000 2.507 540 Y HA 0.247 4.793 4.550 -0.008 0.000 0.254 540 Y C 2.019 177.998 175.900 0.132 0.000 1.171 540 Y CA -0.430 57.753 58.100 0.139 0.000 1.238 540 Y CB -0.041 38.537 38.460 0.198 0.000 1.148 540 Y HN -0.263 nan 8.280 nan 0.000 0.525 541 K N 0.212 120.723 120.400 0.184 0.000 2.103 541 K HA -0.142 4.174 4.320 -0.008 0.000 0.207 541 K C 1.433 178.114 176.600 0.135 0.000 1.048 541 K CA 1.124 57.504 56.287 0.156 0.000 0.930 541 K CB -0.628 31.947 32.500 0.124 0.000 0.716 541 K HN 0.356 nan 8.250 nan 0.000 0.444 542 C N 0.532 119.910 119.300 0.129 0.000 2.626 542 C HA 0.180 4.635 4.460 -0.008 0.000 0.266 542 C C 1.303 176.354 174.990 0.102 0.000 1.317 542 C CA -0.439 58.642 59.018 0.106 0.000 1.716 542 C CB -0.785 27.015 27.740 0.099 0.000 1.819 542 C HN 0.224 nan 8.230 nan 0.000 0.578 543 L N 2.526 123.823 121.223 0.124 0.000 2.480 543 L HA 0.141 4.476 4.340 -0.008 0.000 0.243 543 L C 0.718 177.628 176.870 0.066 0.000 1.315 543 L CA 0.048 54.941 54.840 0.089 0.000 1.231 543 L CB -0.598 41.516 42.059 0.092 0.000 1.444 543 L HN 0.378 nan 8.230 nan 0.000 0.409 544 N N -0.334 118.399 118.700 0.055 0.000 2.461 544 N HA -0.020 4.715 4.740 -0.008 0.000 0.188 544 N C 1.006 176.531 175.510 0.024 0.000 1.134 544 N CA 0.334 53.411 53.050 0.045 0.000 0.878 544 N CB 0.607 39.121 38.487 0.045 0.000 0.972 544 N HN 0.353 nan 8.380 nan 0.000 0.456 545 S N 0.190 115.898 115.700 0.013 0.000 2.539 545 S HA 0.155 4.620 4.470 -0.008 0.000 0.221 545 S C 0.422 175.011 174.600 -0.018 0.000 0.987 545 S CA -0.503 57.696 58.200 -0.001 0.000 0.929 545 S CB 0.644 63.842 63.200 -0.003 0.000 0.832 545 S HN 0.161 nan 8.310 nan 0.000 0.492 546 L N 2.693 123.901 121.223 -0.025 0.000 2.462 546 L HA 0.177 4.512 4.340 -0.008 0.000 0.272 546 L C 0.880 177.715 176.870 -0.058 0.000 1.166 546 L CA 0.897 55.698 54.840 -0.064 0.000 0.880 546 L CB 0.540 42.549 42.059 -0.084 0.000 1.142 546 L HN 0.102 nan 8.230 nan 0.000 0.473 547 Q N 2.984 122.749 119.800 -0.058 0.000 2.471 547 Q HA 0.278 4.613 4.340 -0.008 0.000 0.241 547 Q C -0.700 175.306 176.000 0.010 0.000 0.886 547 Q CA 0.170 55.964 55.803 -0.015 0.000 0.953 547 Q CB 1.014 29.771 28.738 0.032 0.000 1.108 547 Q HN 0.496 nan 8.270 nan 0.000 0.575 548 V N 1.743 121.627 119.914 -0.050 0.000 2.483 548 V HA 0.378 4.493 4.120 -0.008 0.000 0.297 548 V C -1.014 174.955 176.094 -0.208 0.000 1.027 548 V CA -0.524 61.740 62.300 -0.061 0.000 0.855 548 V CB 2.272 34.055 31.823 -0.067 0.000 0.995 548 V HN 0.181 nan 8.190 nan 0.000 0.424 549 L N 3.865 124.944 121.223 -0.241 0.000 2.342 549 L HA 0.592 4.928 4.340 -0.008 0.000 0.276 549 L C -1.164 175.550 176.870 -0.261 0.000 0.997 549 L CA -0.309 54.323 54.840 -0.348 0.000 0.838 549 L CB 1.716 43.479 42.059 -0.493 0.000 1.224 549 L HN 0.639 nan 8.230 nan 0.000 0.416 550 D N 3.662 123.885 120.400 -0.294 0.000 2.412 550 D HA 0.144 4.779 4.640 -0.008 0.000 0.224 550 D C -0.423 175.720 176.300 -0.262 0.000 1.093 550 D CA 0.111 53.985 54.000 -0.210 0.000 0.850 550 D CB 0.673 41.358 40.800 -0.191 0.000 1.046 550 D HN 0.392 nan 8.370 nan 0.000 0.507 551 Y N 1.489 121.724 120.300 -0.109 0.000 2.681 551 Y HA 0.081 4.626 4.550 -0.008 0.000 0.267 551 Y C 1.106 176.984 175.900 -0.037 0.000 1.166 551 Y CA -0.490 57.573 58.100 -0.061 0.000 1.209 551 Y CB 0.437 38.863 38.460 -0.058 0.000 1.161 551 Y HN 0.272 nan 8.280 nan 0.000 0.534 552 S N -0.287 115.451 115.700 0.064 0.000 2.569 552 S HA 0.037 4.502 4.470 -0.008 0.000 0.274 552 S C 0.704 175.290 174.600 -0.024 0.000 1.353 552 S CA -0.133 58.080 58.200 0.021 0.000 1.023 552 S CB 0.708 63.906 63.200 -0.005 0.000 0.876 552 S HN 0.519 nan 8.310 nan 0.000 0.540 553 L N -0.770 120.397 121.223 -0.092 0.000 4.040 553 L HA -0.221 4.114 4.340 -0.008 0.000 0.410 553 L C 0.505 177.220 176.870 -0.259 0.000 1.187 553 L CA 0.394 55.108 54.840 -0.209 0.000 0.956 553 L CB -2.178 39.696 42.059 -0.309 0.000 2.022 553 L HN 0.755 nan 8.230 nan 0.000 0.897 554 N N -0.602 117.961 118.700 -0.227 0.000 2.717 554 N HA 0.384 5.119 4.740 -0.008 0.000 0.314 554 N C 0.288 175.420 175.510 -0.631 0.000 1.324 554 N CA -0.572 52.250 53.050 -0.380 0.000 0.902 554 N CB 0.345 38.825 38.487 -0.012 0.000 1.126 554 N HN 0.170 nan 8.380 nan 0.000 0.579 555 H N 0.317 119.162 119.070 -0.376 0.000 2.481 555 H HA 0.372 4.923 4.556 -0.008 0.000 0.273 555 H C -0.172 174.857 175.328 -0.499 0.000 1.145 555 H CA -0.206 55.482 56.048 -0.600 0.000 0.964 555 H CB 0.084 29.091 29.762 -1.259 0.000 1.722 555 H HN 0.298 nan 8.280 nan 0.000 0.573 556 I N 2.618 123.001 120.570 -0.311 0.000 2.598 556 I HA -0.070 4.096 4.170 -0.008 0.000 0.284 556 I C 1.559 177.519 176.117 -0.261 0.000 1.140 556 I CA 0.618 61.778 61.300 -0.234 0.000 1.420 556 I CB 0.582 38.499 38.000 -0.137 0.000 1.387 556 I HN 0.329 nan 8.210 nan 0.000 0.553 557 M N 3.045 122.485 119.600 -0.267 0.000 2.215 557 M HA 0.350 4.825 4.480 -0.008 0.000 0.391 557 M C 0.052 175.851 176.300 -0.835 0.000 0.914 557 M CA -0.153 54.952 55.300 -0.323 0.000 1.035 557 M CB 1.214 33.663 32.600 -0.253 0.000 1.944 557 M HN 0.515 nan 8.290 nan 0.000 0.656 558 T N 0.654 114.527 114.554 -1.134 0.000 2.661 558 T HA 0.606 4.952 4.350 -0.008 0.000 0.305 558 T C -1.631 172.486 174.700 -0.971 0.000 1.441 558 T CA 0.112 61.537 62.100 -1.125 0.000 0.999 558 T CB 1.857 70.531 68.868 -0.323 0.000 1.650 558 T HN 0.449 nan 8.240 nan 0.000 0.489 559 S N 0.687 116.123 115.700 -0.440 0.000 2.568 559 S HA 0.640 5.105 4.470 -0.008 0.000 0.293 559 S C 0.499 175.055 174.600 -0.074 0.000 1.089 559 S CA -0.801 57.281 58.200 -0.196 0.000 0.945 559 S CB 2.071 65.195 63.200 -0.126 0.000 1.077 559 S HN 0.667 nan 8.310 nan 0.000 0.485 560 K N 0.959 121.360 120.400 0.002 0.000 1.985 560 K HA 0.109 4.424 4.320 -0.008 0.000 0.210 560 K C 0.196 176.809 176.600 0.022 0.000 1.047 560 K CA 1.437 57.757 56.287 0.055 0.000 0.932 560 K CB -0.138 32.466 32.500 0.174 0.000 0.716 560 K HN 0.470 nan 8.250 nan 0.000 0.439 561 K N 1.208 121.626 120.400 0.031 0.000 2.249 561 K HA 0.039 4.354 4.320 -0.008 0.000 0.280 561 K C 0.761 177.334 176.600 -0.045 0.000 1.033 561 K CA 0.219 56.492 56.287 -0.024 0.000 0.946 561 K CB 1.232 33.717 32.500 -0.024 0.000 1.005 561 K HN 0.178 nan 8.250 nan 0.000 0.469 562 Q N 1.552 121.328 119.800 -0.040 0.000 2.119 562 Q HA -0.128 4.208 4.340 -0.008 0.000 0.201 562 Q C -0.408 175.565 176.000 -0.045 0.000 0.972 562 Q CA 1.450 57.237 55.803 -0.027 0.000 0.847 562 Q CB 0.397 29.124 28.738 -0.018 0.000 0.903 562 Q HN 0.502 nan 8.270 nan 0.000 0.433 563 E N 0.899 121.060 120.200 -0.064 0.000 2.063 563 E HA 0.250 4.595 4.350 -0.008 0.000 0.265 563 E C -1.188 175.330 176.600 -0.137 0.000 0.919 563 E CA -0.279 56.074 56.400 -0.079 0.000 0.756 563 E CB 1.042 30.709 29.700 -0.054 0.000 1.120 563 E HN 0.228 nan 8.360 nan 0.000 0.414 564 L N 3.206 124.281 121.223 -0.247 0.000 2.371 564 L HA 0.110 4.445 4.340 -0.008 0.000 0.272 564 L C 0.961 177.686 176.870 -0.241 0.000 1.124 564 L CA -0.373 54.223 54.840 -0.408 0.000 0.816 564 L CB 0.519 41.919 42.059 -1.099 0.000 1.129 564 L HN 0.425 nan 8.230 nan 0.000 0.448 565 Q N 1.329 121.012 119.800 -0.194 0.000 2.846 565 Q HA 0.436 4.771 4.340 -0.008 0.000 0.185 565 Q C -0.406 175.482 176.000 -0.187 0.000 1.105 565 Q CA -0.401 55.287 55.803 -0.193 0.000 0.724 565 Q CB 0.390 29.073 28.738 -0.091 0.000 4.033 565 Q HN 0.445 nan 8.270 nan 0.000 0.373 566 H N -0.908 118.207 119.070 0.076 0.000 2.616 566 H HA 0.373 4.924 4.556 -0.007 0.000 0.353 566 H C -0.280 175.053 175.328 0.007 0.000 1.170 566 H CA -0.568 55.527 56.048 0.079 0.000 1.212 566 H CB 0.501 30.316 29.762 0.088 0.000 1.653 566 H HN 0.248 nan 8.280 nan 0.000 0.537 567 F N 1.837 121.970 119.950 0.304 0.000 2.435 567 F HA 0.116 4.638 4.527 -0.009 0.000 0.316 567 F C -1.252 174.633 175.800 0.141 0.000 1.220 567 F CA -1.323 56.795 58.000 0.197 0.000 1.241 567 F CB -0.131 38.939 39.000 0.116 0.000 1.234 567 F HN 0.338 nan 8.300 nan 0.000 0.569 568 P HA -0.043 nan 4.420 nan 0.000 0.266 568 P C 0.254 177.628 177.300 0.123 0.000 1.193 568 P CA 0.180 63.389 63.100 0.182 0.000 0.770 568 P CB 0.611 32.398 31.700 0.147 0.000 0.836 569 S N 0.912 116.656 115.700 0.073 0.000 2.442 569 S HA -0.162 4.303 4.470 -0.008 0.000 0.236 569 S C 1.734 176.334 174.600 -0.000 0.000 1.007 569 S CA 1.272 59.486 58.200 0.023 0.000 0.965 569 S CB -1.244 61.961 63.200 0.008 0.000 0.773 569 S HN 0.592 nan 8.310 nan 0.000 0.504 570 S N 1.146 116.851 115.700 0.009 0.000 2.447 570 S HA 0.102 4.567 4.470 -0.008 0.000 0.233 570 S C 0.631 175.208 174.600 -0.037 0.000 1.006 570 S CA -0.118 58.075 58.200 -0.012 0.000 0.957 570 S CB -0.819 62.380 63.200 -0.002 0.000 0.773 570 S HN 0.430 nan 8.310 nan 0.000 0.507 571 L N 1.709 122.910 121.223 -0.036 0.000 2.499 571 L HA 0.433 4.768 4.340 -0.008 0.000 0.273 571 L C 0.960 177.740 176.870 -0.149 0.000 1.195 571 L CA 0.425 55.214 54.840 -0.085 0.000 0.882 571 L CB 0.572 42.575 42.059 -0.094 0.000 1.133 571 L HN 0.205 nan 8.230 nan 0.000 0.483 572 A N 4.559 127.258 122.820 -0.201 0.000 2.070 572 A HA 0.356 4.672 4.320 -0.008 0.000 0.202 572 A C 0.086 177.217 177.584 -0.756 0.000 1.277 572 A CA 0.176 51.934 52.037 -0.465 0.000 0.872 572 A CB 0.111 18.828 19.000 -0.472 0.000 0.933 572 A HN 0.528 nan 8.150 nan 0.000 0.475 573 F N -0.662 119.209 119.950 -0.131 0.000 2.539 573 F HA 0.604 5.127 4.527 -0.007 0.000 0.318 573 F C -0.763 174.918 175.800 -0.199 0.000 1.135 573 F CA -0.903 57.013 58.000 -0.139 0.000 0.915 573 F CB 2.201 41.134 39.000 -0.112 0.000 1.176 573 F HN -0.001 nan 8.300 nan 0.000 0.440 574 L N 4.405 125.604 121.223 -0.039 0.000 2.342 574 L HA 0.528 4.864 4.340 -0.008 0.000 0.276 574 L C -0.941 175.908 176.870 -0.035 0.000 0.997 574 L CA -0.346 54.411 54.840 -0.138 0.000 0.838 574 L CB 0.952 42.852 42.059 -0.265 0.000 1.224 574 L HN 0.523 nan 8.230 nan 0.000 0.416 575 N N 5.396 124.083 118.700 -0.021 0.000 2.439 575 N HA 0.319 5.055 4.740 -0.008 0.000 0.249 575 N C -0.255 175.295 175.510 0.066 0.000 1.003 575 N CA -0.117 52.943 53.050 0.017 0.000 0.942 575 N CB 0.848 39.328 38.487 -0.012 0.000 1.115 575 N HN 0.781 nan 8.380 nan 0.000 0.505 576 L N 1.984 123.269 121.223 0.104 0.000 3.014 576 L HA 0.150 4.485 4.340 -0.008 0.000 0.263 576 L C 0.754 177.747 176.870 0.205 0.000 1.207 576 L CA -0.270 54.684 54.840 0.190 0.000 1.017 576 L CB -0.017 42.224 42.059 0.303 0.000 1.360 576 L HN 0.470 nan 8.230 nan 0.000 0.560 577 T N -2.095 112.532 114.554 0.123 0.000 2.903 577 T HA 0.058 4.404 4.350 -0.008 0.000 0.314 577 T C 0.637 175.379 174.700 0.069 0.000 1.078 577 T CA -0.084 62.080 62.100 0.108 0.000 1.114 577 T CB 0.918 69.818 68.868 0.055 0.000 0.987 577 T HN 0.401 nan 8.240 nan 0.000 0.548 578 Q N 0.043 119.888 119.800 0.075 0.000 2.475 578 Q HA -0.193 4.142 4.340 -0.008 0.000 0.280 578 Q C -0.465 175.496 176.000 -0.066 0.000 1.234 578 Q CA 0.346 56.154 55.803 0.008 0.000 0.873 578 Q CB -1.589 27.128 28.738 -0.035 0.000 1.256 578 Q HN 0.736 nan 8.270 nan 0.000 0.475 579 N N 0.905 119.540 118.700 -0.109 0.000 2.456 579 N HA 0.129 4.864 4.740 -0.008 0.000 0.296 579 N C -0.477 174.821 175.510 -0.353 0.000 1.102 579 N CA -0.443 52.383 53.050 -0.374 0.000 0.924 579 N CB 0.866 38.883 38.487 -0.783 0.000 1.186 579 N HN 0.085 nan 8.380 nan 0.000 0.492 580 D N 2.356 122.600 120.400 -0.261 0.000 2.688 580 D HA 0.090 4.725 4.640 -0.008 0.000 0.228 580 D C -0.052 176.195 176.300 -0.088 0.000 1.116 580 D CA 0.169 54.117 54.000 -0.086 0.000 1.023 580 D CB -0.259 40.543 40.800 0.005 0.000 1.100 580 D HN 0.285 nan 8.370 nan 0.000 0.487 581 F N 1.111 121.109 119.950 0.081 0.000 2.563 581 F HA 0.113 4.636 4.527 -0.006 0.000 0.363 581 F C 1.281 177.132 175.800 0.084 0.000 1.123 581 F CA -0.425 57.634 58.000 0.098 0.000 1.307 581 F CB 0.623 39.696 39.000 0.123 0.000 1.115 581 F HN 0.123 nan 8.300 nan 0.000 0.592 582 A N 2.997 125.971 122.820 0.257 0.000 2.322 582 A HA 0.403 4.718 4.320 -0.008 0.000 0.327 582 A C -0.640 177.114 177.584 0.283 0.000 1.394 582 A CA -0.582 51.584 52.037 0.216 0.000 0.921 582 A CB -0.230 18.864 19.000 0.157 0.000 1.153 582 A HN 0.925 nan 8.150 nan 0.000 0.523 583 c N 3.374 122.111 118.600 0.229 0.000 3.057 583 c HA 0.430 4.995 4.570 -0.008 0.000 0.563 583 c C 1.287 175.477 174.090 0.167 0.000 1.129 583 c CA 0.034 56.478 56.329 0.191 0.000 1.284 583 c CB -2.332 40.257 42.510 0.132 0.000 1.532 583 c HN 0.830 nan 8.230 nan 0.000 0.631 584 T N -3.195 111.486 114.554 0.212 0.000 2.930 584 T HA 0.232 4.577 4.350 -0.008 0.000 0.290 584 T C 1.060 175.824 174.700 0.108 0.000 1.052 584 T CA -0.550 61.636 62.100 0.144 0.000 1.017 584 T CB 1.100 70.050 68.868 0.136 0.000 1.137 584 T HN 0.376 nan 8.240 nan 0.000 0.511 585 c N 0.883 119.515 118.600 0.053 0.000 2.411 585 c HA -0.069 4.496 4.570 -0.008 0.000 0.279 585 c C 2.271 176.350 174.090 -0.019 0.000 1.288 585 c CA 1.380 57.725 56.329 0.027 0.000 1.764 585 c CB -1.741 40.778 42.510 0.015 0.000 1.974 585 c HN 1.035 nan 8.230 nan 0.000 0.498 586 E N -0.513 119.626 120.200 -0.102 0.000 2.267 586 E HA -0.137 4.208 4.350 -0.008 0.000 0.197 586 E C 1.258 177.601 176.600 -0.429 0.000 0.998 586 E CA 1.141 57.367 56.400 -0.290 0.000 0.830 586 E CB -0.181 29.265 29.700 -0.423 0.000 0.751 586 E HN 0.775 nan 8.360 nan 0.000 0.491 587 H N -0.927 118.210 119.070 0.113 0.000 2.510 587 H HA 0.160 4.712 4.556 -0.008 0.000 0.266 587 H C 0.973 176.418 175.328 0.194 0.000 1.146 587 H CA -0.094 56.058 56.048 0.174 0.000 0.993 587 H CB 0.336 30.231 29.762 0.222 0.000 1.727 587 H HN 0.212 nan 8.280 nan 0.000 0.590 588 Q N 0.764 120.674 119.800 0.184 0.000 2.061 588 Q HA -0.139 4.196 4.340 -0.008 0.000 0.204 588 Q C 1.535 177.631 176.000 0.159 0.000 0.984 588 Q CA 1.818 57.707 55.803 0.143 0.000 0.846 588 Q CB 0.398 29.187 28.738 0.084 0.000 0.902 588 Q HN 0.181 nan 8.270 nan 0.000 0.421 589 S N -0.067 115.736 115.700 0.171 0.000 2.355 589 S HA -0.126 4.340 4.470 -0.008 0.000 0.222 589 S C 1.394 176.142 174.600 0.247 0.000 1.031 589 S CA 1.084 59.387 58.200 0.171 0.000 0.993 589 S CB -0.435 62.848 63.200 0.138 0.000 0.859 589 S HN 0.487 nan 8.310 nan 0.000 0.453 590 F N 2.430 122.480 119.950 0.167 0.000 2.095 590 F HA -0.078 4.445 4.527 -0.006 0.000 0.298 590 F C 1.764 177.731 175.800 0.277 0.000 1.104 590 F CA 1.341 59.467 58.000 0.210 0.000 1.232 590 F CB -0.475 38.643 39.000 0.197 0.000 0.987 590 F HN 0.103 nan 8.300 nan 0.000 0.475 591 L N -0.192 121.135 121.223 0.173 0.000 2.141 591 L HA -0.201 4.134 4.340 -0.008 0.000 0.209 591 L C 2.472 179.318 176.870 -0.041 0.000 1.094 591 L CA 1.385 56.226 54.840 0.001 0.000 0.763 591 L CB -0.847 41.268 42.059 0.093 0.000 0.908 591 L HN 0.224 nan 8.230 nan 0.000 0.437 592 Q N -0.130 119.694 119.800 0.040 0.000 2.084 592 Q HA -0.264 4.071 4.340 -0.008 0.000 0.202 592 Q C 1.994 178.007 176.000 0.021 0.000 0.978 592 Q CA 1.951 57.770 55.803 0.027 0.000 0.844 592 Q CB -0.522 28.254 28.738 0.063 0.000 0.898 592 Q HN 0.505 nan 8.270 nan 0.000 0.426 593 W N 0.047 121.270 121.300 -0.129 0.000 2.358 593 W HA -0.162 4.495 4.660 -0.005 0.000 0.303 593 W C 1.431 177.830 176.519 -0.199 0.000 1.208 593 W CA 1.285 58.542 57.345 -0.146 0.000 1.274 593 W CB -0.124 29.252 29.460 -0.141 0.000 1.138 593 W HN 0.157 nan 8.180 nan 0.000 0.515 594 I N 1.229 121.656 120.570 -0.238 0.000 2.163 594 I HA -0.321 3.844 4.170 -0.008 0.000 0.243 594 I C 2.204 178.103 176.117 -0.364 0.000 1.085 594 I CA 1.852 62.909 61.300 -0.405 0.000 1.347 594 I CB -1.557 36.209 38.000 -0.389 0.000 1.044 594 I HN 0.093 nan 8.210 nan 0.000 0.408 595 K N 0.566 120.812 120.400 -0.256 0.000 2.074 595 K HA -0.216 4.100 4.320 -0.008 0.000 0.209 595 K C 1.545 178.019 176.600 -0.209 0.000 1.048 595 K CA 1.699 57.867 56.287 -0.197 0.000 0.926 595 K CB -0.190 32.233 32.500 -0.129 0.000 0.713 595 K HN 0.310 nan 8.250 nan 0.000 0.444 596 D N 0.565 120.819 120.400 -0.244 0.000 2.350 596 D HA -0.100 4.536 4.640 -0.008 0.000 0.216 596 D C 1.356 177.478 176.300 -0.296 0.000 0.968 596 D CA 0.820 54.682 54.000 -0.231 0.000 0.894 596 D CB 0.093 40.776 40.800 -0.195 0.000 0.909 596 D HN 0.155 nan 8.370 nan 0.000 0.520 597 Q N -0.005 119.546 119.800 -0.415 0.000 2.320 597 Q HA 0.082 4.417 4.340 -0.008 0.000 0.201 597 Q C 1.688 177.551 176.000 -0.229 0.000 0.910 597 Q CA -0.112 55.473 55.803 -0.362 0.000 0.946 597 Q CB 0.167 28.602 28.738 -0.505 0.000 1.062 597 Q HN 0.343 nan 8.270 nan 0.000 0.503 598 R N 1.209 121.592 120.500 -0.195 0.000 2.159 598 R HA -0.221 4.115 4.340 -0.008 0.000 0.252 598 R C 1.564 177.790 176.300 -0.123 0.000 1.144 598 R CA 1.782 57.796 56.100 -0.143 0.000 0.961 598 R CB 0.200 30.428 30.300 -0.120 0.000 0.877 598 R HN 0.171 nan 8.270 nan 0.000 0.444 599 Q N -0.005 119.719 119.800 -0.127 0.000 2.364 599 Q HA -0.090 4.245 4.340 -0.008 0.000 0.207 599 Q C 2.067 177.975 176.000 -0.153 0.000 0.970 599 Q CA 0.920 56.648 55.803 -0.125 0.000 0.888 599 Q CB 0.073 28.738 28.738 -0.122 0.000 0.951 599 Q HN 0.485 nan 8.270 nan 0.000 0.469 600 L N -0.171 120.960 121.223 -0.155 0.000 2.307 600 L HA 0.094 4.429 4.340 -0.008 0.000 0.211 600 L C 0.858 177.659 176.870 -0.116 0.000 1.099 600 L CA 0.009 54.746 54.840 -0.173 0.000 0.816 600 L CB 0.078 42.039 42.059 -0.163 0.000 0.952 600 L HN 0.090 nan 8.230 nan 0.000 0.455 601 L N 0.778 121.946 121.223 -0.091 0.000 2.439 601 L HA 0.175 4.511 4.340 -0.008 0.000 0.269 601 L C -0.106 176.771 176.870 0.011 0.000 1.179 601 L CA -0.330 54.484 54.840 -0.044 0.000 0.828 601 L CB 0.896 42.915 42.059 -0.067 0.000 1.106 601 L HN -0.128 nan 8.230 nan 0.000 0.467 602 V N -1.338 118.600 119.914 0.041 0.000 2.628 602 V HA 0.403 4.518 4.120 -0.008 0.000 0.306 602 V C -0.099 176.014 176.094 0.030 0.000 1.045 602 V CA -0.876 61.460 62.300 0.059 0.000 0.905 602 V CB 1.433 33.304 31.823 0.079 0.000 0.997 602 V HN 0.887 nan 8.190 nan 0.000 0.436 603 E N 1.439 121.653 120.200 0.023 0.000 2.197 603 E HA -0.206 4.140 4.350 -0.008 0.000 0.184 603 E C 1.005 177.613 176.600 0.013 0.000 1.439 603 E CA 0.637 57.046 56.400 0.015 0.000 0.688 603 E CB -0.848 28.861 29.700 0.014 0.000 1.090 603 E HN 1.335 nan 8.360 nan 0.000 0.341 604 V N -0.705 119.209 119.914 -0.000 0.000 2.688 604 V HA -0.302 3.813 4.120 -0.008 0.000 0.256 604 V C 2.267 178.355 176.094 -0.010 0.000 1.084 604 V CA 2.088 64.379 62.300 -0.015 0.000 1.103 604 V CB -0.370 31.430 31.823 -0.039 0.000 0.688 604 V HN 0.566 nan 8.190 nan 0.000 0.480 605 E N 2.046 122.245 120.200 -0.001 0.000 2.333 605 E HA -0.253 4.092 4.350 -0.008 0.000 0.198 605 E C 1.887 178.498 176.600 0.020 0.000 1.007 605 E CA 1.403 57.805 56.400 0.004 0.000 0.845 605 E CB -0.390 29.313 29.700 0.004 0.000 0.766 605 E HN 0.696 nan 8.360 nan 0.000 0.507 606 R N -0.068 120.450 120.500 0.030 0.000 2.388 606 R HA 0.335 4.670 4.340 -0.008 0.000 0.247 606 R C 0.330 176.685 176.300 0.091 0.000 0.931 606 R CA -0.122 56.008 56.100 0.049 0.000 1.082 606 R CB 0.221 30.544 30.300 0.038 0.000 1.135 606 R HN 0.126 nan 8.270 nan 0.000 0.525 607 M N 1.396 121.049 119.600 0.089 0.000 2.080 607 M HA 0.218 4.693 4.480 -0.008 0.000 0.350 607 M C -0.807 175.551 176.300 0.097 0.000 1.143 607 M CA 0.282 55.677 55.300 0.157 0.000 1.064 607 M CB 1.313 33.934 32.600 0.035 0.000 1.429 607 M HN -0.069 nan 8.290 nan 0.000 0.418 608 E N 1.210 121.544 120.200 0.224 0.000 2.288 608 E HA 0.410 4.756 4.350 -0.008 0.000 0.268 608 E C -1.052 175.702 176.600 0.257 0.000 0.885 608 E CA -0.928 55.568 56.400 0.159 0.000 0.767 608 E CB 2.255 32.024 29.700 0.114 0.000 1.220 608 E HN 0.578 nan 8.360 nan 0.000 0.427 609 c N 1.841 120.543 118.600 0.170 0.000 2.642 609 c HA 0.245 4.810 4.570 -0.008 0.000 0.420 609 c C 1.535 175.723 174.090 0.162 0.000 1.349 609 c CA 0.006 56.451 56.329 0.194 0.000 1.821 609 c CB -0.361 42.226 42.510 0.128 0.000 2.637 609 c HN 0.932 nan 8.230 nan 0.000 0.605 610 A N 2.581 125.501 122.820 0.166 0.000 2.014 610 A HA 0.305 4.621 4.320 -0.008 0.000 0.210 610 A C 0.965 178.609 177.584 0.101 0.000 1.188 610 A CA 0.984 53.089 52.037 0.114 0.000 0.731 610 A CB -0.075 18.982 19.000 0.095 0.000 0.858 610 A HN 0.906 nan 8.150 nan 0.000 0.464 611 T N -3.001 111.624 114.554 0.119 0.000 2.896 611 T HA 0.640 4.985 4.350 -0.008 0.000 0.297 611 T C -3.361 171.411 174.700 0.120 0.000 1.108 611 T CA -2.094 60.071 62.100 0.108 0.000 1.004 611 T CB 2.487 71.420 68.868 0.109 0.000 1.159 611 T HN -0.019 nan 8.240 nan 0.000 0.499 612 P HA 0.249 nan 4.420 nan 0.000 0.277 612 P C 1.052 178.392 177.300 0.067 0.000 1.271 612 P CA -0.368 62.780 63.100 0.079 0.000 0.795 612 P CB 0.797 32.540 31.700 0.071 0.000 1.101 613 S N 0.002 115.735 115.700 0.055 0.000 2.374 613 S HA -0.194 4.272 4.470 -0.008 0.000 0.227 613 S C 1.423 176.049 174.600 0.044 0.000 1.037 613 S CA 2.037 60.266 58.200 0.047 0.000 1.024 613 S CB -1.243 61.980 63.200 0.039 0.000 0.861 613 S HN 0.663 nan 8.310 nan 0.000 0.456 614 D N -0.506 119.919 120.400 0.043 0.000 2.371 614 D HA -0.070 4.565 4.640 -0.008 0.000 0.221 614 D C 1.273 177.597 176.300 0.040 0.000 0.986 614 D CA 0.690 54.712 54.000 0.038 0.000 0.899 614 D CB -0.090 40.730 40.800 0.034 0.000 0.902 614 D HN 0.433 nan 8.370 nan 0.000 0.530 615 K N -0.298 120.132 120.400 0.050 0.000 2.438 615 K HA 0.052 4.368 4.320 -0.008 0.000 0.206 615 K C 0.601 177.237 176.600 0.059 0.000 1.081 615 K CA -0.336 55.982 56.287 0.053 0.000 1.053 615 K CB 0.960 33.497 32.500 0.061 0.000 0.908 615 K HN 0.049 nan 8.250 nan 0.000 0.556 616 Q N 0.646 120.482 119.800 0.061 0.000 2.263 616 Q HA -0.020 4.316 4.340 -0.008 0.000 0.289 616 Q C 0.587 176.621 176.000 0.057 0.000 1.061 616 Q CA 1.448 57.291 55.803 0.065 0.000 0.927 616 Q CB 0.258 29.031 28.738 0.059 0.000 1.154 616 Q HN 0.503 nan 8.270 nan 0.000 0.378 617 G N 3.386 112.225 108.800 0.065 0.000 2.213 617 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.236 617 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.236 617 G C 0.138 175.066 174.900 0.047 0.000 0.991 617 G CA 0.121 45.254 45.100 0.055 0.000 0.629 617 G HN 0.595 nan 8.290 nan 0.000 0.517 618 M N 1.921 121.548 119.600 0.046 0.000 2.217 618 M HA 0.346 4.821 4.480 -0.008 0.000 0.354 618 M C -2.150 174.164 176.300 0.023 0.000 1.225 618 M CA -1.540 53.778 55.300 0.030 0.000 1.137 618 M CB 0.750 33.366 32.600 0.027 0.000 1.576 618 M HN -0.100 nan 8.290 nan 0.000 0.461 619 P HA -0.015 nan 4.420 nan 0.000 0.267 619 P C 0.553 177.822 177.300 -0.052 0.000 1.209 619 P CA -0.108 62.982 63.100 -0.018 0.000 0.763 619 P CB 0.454 32.142 31.700 -0.020 0.000 0.816 620 V N 4.477 124.325 119.914 -0.111 0.000 2.392 620 V HA -0.233 3.883 4.120 -0.008 0.000 0.249 620 V C 2.085 178.089 176.094 -0.150 0.000 1.059 620 V CA 1.816 64.007 62.300 -0.182 0.000 1.051 620 V CB -0.972 30.581 31.823 -0.450 0.000 0.658 620 V HN 0.578 nan 8.190 nan 0.000 0.455 621 L N 0.720 121.860 121.223 -0.139 0.000 2.465 621 L HA -0.025 4.311 4.340 -0.008 0.000 0.224 621 L C 2.196 179.023 176.870 -0.072 0.000 1.145 621 L CA 1.331 56.104 54.840 -0.112 0.000 0.834 621 L CB -0.482 41.512 42.059 -0.108 0.000 0.944 621 L HN 0.546 nan 8.230 nan 0.000 0.451 622 S N -0.779 114.888 115.700 -0.055 0.000 2.605 622 S HA 0.235 4.700 4.470 -0.008 0.000 0.217 622 S C 0.460 175.045 174.600 -0.025 0.000 0.958 622 S CA -0.408 57.772 58.200 -0.034 0.000 0.919 622 S CB -0.151 63.034 63.200 -0.024 0.000 0.780 622 S HN 0.204 nan 8.310 nan 0.000 0.507 623 L N 1.998 123.203 121.223 -0.030 0.000 2.329 623 L HA 0.546 4.882 4.340 -0.008 0.000 0.279 623 L C -0.659 176.204 176.870 -0.012 0.000 1.014 623 L CA -0.778 54.054 54.840 -0.014 0.000 0.814 623 L CB 1.331 43.386 42.059 -0.006 0.000 1.257 623 L HN 0.101 nan 8.230 nan 0.000 0.424 624 N N 4.315 123.015 118.700 -0.001 0.000 2.546 624 N HA 0.404 5.140 4.740 -0.008 0.000 0.238 624 N C -0.457 175.063 175.510 0.017 0.000 0.984 624 N CA -0.282 52.771 53.050 0.004 0.000 0.935 624 N CB 1.697 40.186 38.487 0.003 0.000 1.122 624 N HN 0.465 nan 8.380 nan 0.000 0.510 625 I N 1.904 122.490 120.570 0.026 0.000 2.471 625 I HA 0.052 4.217 4.170 -0.008 0.000 0.286 625 I C 1.024 177.162 176.117 0.036 0.000 1.079 625 I CA 0.084 61.408 61.300 0.040 0.000 1.398 625 I CB 0.519 38.556 38.000 0.063 0.000 1.403 625 I HN 0.336 nan 8.210 nan 0.000 0.530 626 T N 2.762 117.335 114.554 0.032 0.000 2.912 626 T HA 0.554 4.899 4.350 -0.008 0.000 0.288 626 T C -0.306 174.410 174.700 0.026 0.000 1.030 626 T CA -0.707 61.408 62.100 0.026 0.000 1.020 626 T CB 1.746 70.626 68.868 0.020 0.000 1.056 626 T HN 0.539 nan 8.240 nan 0.000 0.480 627 c N 0.000 118.613 118.600 0.021 0.000 2.653 627 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 627 c CA 0.000 56.339 56.329 0.017 0.000 1.963 627 c CB 0.000 42.519 42.510 0.014 0.000 2.134 627 c HN 0.000 nan 8.230 nan 0.000 0.568