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 2zgv_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSNKLTLDKL DVKGKRVVMR VDFNVPMKNN QITNNQRIKA AVPSIKFCLD DATA SEQUENCE NGAKSVVLMS HLGRPDGVPM PDKYSLEPVA VELKSLLGKD VLFLKDCVGP DATA SEQUENCE EVEKACANPA AGSVILLENL RFHVEEEGKG KDASGNKVKA EPAKIEAFRA DATA SEQUENCE SLSKLGDVYV NDAFGTAHRA HSSMVGVNLP QKAGGFLMKK ELNYFAKALE DATA SEQUENCE SPERPFLAIL GGAKVADKIQ LINNMLDKVN EMIIGGGMAF TFLKVLNNME DATA SEQUENCE IGTSLFDEEG AKIVKDLMSK AEKNGVKITL PVDFVTADKF DENAKTGQAT DATA SEQUENCE VASGIPAGWM GLDCGPESSK KYAEAVTRAK QIVWNGPVGV FEWEAFARGT DATA SEQUENCE KALMDEVVKA TSRGCITIIG GXXXXXXXXX XXXEDKVSHV STGGGASLEL DATA SEQUENCE LEGKVLPGVD ALSNI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.887 176.870 0.028 0.000 1.165 2 L CA 0.000 54.871 54.840 0.051 0.000 0.813 2 L CB 0.000 42.107 42.059 0.080 0.000 0.961 3 S N -0.321 115.386 115.700 0.013 0.000 2.478 3 S HA 0.168 4.681 4.470 0.072 0.000 0.222 3 S C 1.157 175.754 174.600 -0.005 0.000 1.008 3 S CA 0.367 58.563 58.200 -0.007 0.000 0.928 3 S CB 0.019 63.209 63.200 -0.017 0.000 0.781 3 S HN 0.361 nan 8.310 nan 0.000 0.518 4 N N 1.453 120.157 118.700 0.007 0.000 2.389 4 N HA 0.206 4.990 4.740 0.072 0.000 0.260 4 N C -0.867 174.652 175.510 0.014 0.000 1.191 4 N CA 0.062 53.116 53.050 0.007 0.000 0.885 4 N CB 0.480 38.971 38.487 0.008 0.000 1.162 4 N HN 0.156 nan 8.380 nan 0.000 0.512 5 K N 1.014 121.424 120.400 0.018 0.000 2.183 5 K HA 0.275 4.639 4.320 0.072 0.000 0.274 5 K C 0.317 176.929 176.600 0.019 0.000 1.009 5 K CA -0.602 55.700 56.287 0.026 0.000 0.888 5 K CB 1.969 34.492 32.500 0.038 0.000 1.078 5 K HN 0.148 nan 8.250 nan 0.000 0.459 6 L N 3.139 124.376 121.223 0.022 0.000 2.578 6 L HA -0.030 4.354 4.340 0.072 0.000 0.279 6 L C 0.356 177.232 176.870 0.010 0.000 1.227 6 L CA 0.868 55.719 54.840 0.019 0.000 0.900 6 L CB 0.291 42.365 42.059 0.025 0.000 1.144 6 L HN 0.757 nan 8.230 nan 0.000 0.496 7 T N 1.506 116.063 114.554 0.005 0.000 2.924 7 T HA 0.235 4.629 4.350 0.072 0.000 0.291 7 T C 0.741 175.425 174.700 -0.026 0.000 1.045 7 T CA -0.927 61.171 62.100 -0.004 0.000 1.015 7 T CB 1.766 70.645 68.868 0.019 0.000 1.103 7 T HN 0.512 nan 8.240 nan 0.000 0.496 8 L N 1.408 122.572 121.223 -0.098 0.000 2.129 8 L HA -0.101 4.282 4.340 0.072 0.000 0.212 8 L C 2.116 178.868 176.870 -0.197 0.000 1.087 8 L CA 2.418 57.131 54.840 -0.211 0.000 0.757 8 L CB -0.969 40.772 42.059 -0.530 0.000 0.896 8 L HN 0.903 nan 8.230 nan 0.000 0.434 9 D N -1.071 119.259 120.400 -0.116 0.000 2.310 9 D HA -0.228 4.456 4.640 0.072 0.000 0.212 9 D C 1.519 177.875 176.300 0.094 0.000 0.965 9 D CA 1.049 54.969 54.000 -0.133 0.000 0.879 9 D CB -0.182 40.572 40.800 -0.076 0.000 0.921 9 D HN 0.427 nan 8.370 nan 0.000 0.510 10 K N -0.497 119.943 120.400 0.066 0.000 2.374 10 K HA 0.190 4.553 4.320 0.072 0.000 0.196 10 K C 0.199 176.855 176.600 0.093 0.000 1.023 10 K CA -0.488 55.847 56.287 0.081 0.000 1.103 10 K CB 0.631 33.157 32.500 0.043 0.000 0.848 10 K HN 0.027 nan 8.250 nan 0.000 0.528 11 L N 1.638 122.929 121.223 0.114 0.000 2.326 11 L HA 0.199 4.582 4.340 0.072 0.000 0.278 11 L C -0.537 176.411 176.870 0.131 0.000 1.092 11 L CA -0.300 54.600 54.840 0.102 0.000 0.810 11 L CB 0.880 42.983 42.059 0.074 0.000 1.153 11 L HN -0.066 nan 8.230 nan 0.000 0.439 12 D N 2.985 123.435 120.400 0.083 0.000 2.317 12 D HA 0.201 4.885 4.640 0.072 0.000 0.252 12 D C 0.529 176.860 176.300 0.051 0.000 1.174 12 D CA 0.185 54.223 54.000 0.063 0.000 0.866 12 D CB 1.288 42.112 40.800 0.041 0.000 1.127 12 D HN 0.407 nan 8.370 nan 0.000 0.467 13 V N 1.567 121.503 119.914 0.036 0.000 3.398 13 V HA 0.284 4.447 4.120 0.072 0.000 0.298 13 V C 0.744 176.834 176.094 -0.008 0.000 1.496 13 V CA -0.565 61.747 62.300 0.020 0.000 1.044 13 V CB -0.434 31.407 31.823 0.031 0.000 0.880 13 V HN 0.389 nan 8.190 nan 0.000 0.443 14 K N 2.139 122.530 120.400 -0.016 0.000 2.402 14 K HA 0.288 4.652 4.320 0.072 0.000 0.279 14 K C 1.312 177.904 176.600 -0.014 0.000 1.082 14 K CA 1.176 57.449 56.287 -0.024 0.000 1.080 14 K CB -0.267 32.218 32.500 -0.024 0.000 0.899 14 K HN 1.019 nan 8.250 nan 0.000 0.469 15 G N 3.450 112.241 108.800 -0.016 0.000 2.166 15 G HA2 -0.258 3.745 3.960 0.072 0.000 0.260 15 G HA3 -0.258 3.745 3.960 0.072 0.000 0.260 15 G C -0.269 174.628 174.900 -0.005 0.000 0.986 15 G CA 0.301 45.395 45.100 -0.010 0.000 0.683 15 G HN 0.572 nan 8.290 nan 0.000 0.527 16 K N 0.021 120.419 120.400 -0.003 0.000 2.123 16 K HA 0.467 4.831 4.320 0.072 0.000 0.259 16 K C 0.482 177.084 176.600 0.003 0.000 0.960 16 K CA -0.847 55.441 56.287 0.003 0.000 0.872 16 K CB 1.377 33.883 32.500 0.009 0.000 1.079 16 K HN 0.242 nan 8.250 nan 0.000 0.440 17 R N 1.090 121.592 120.500 0.004 0.000 2.234 17 R HA 0.247 4.630 4.340 0.072 0.000 0.324 17 R C -0.374 175.932 176.300 0.010 0.000 1.054 17 R CA -0.474 55.628 56.100 0.004 0.000 0.912 17 R CB 0.729 31.029 30.300 0.000 0.000 1.030 17 R HN 0.210 nan 8.270 nan 0.000 0.455 18 V N 4.920 124.839 119.914 0.008 0.000 2.350 18 V HA 0.187 4.350 4.120 0.072 0.000 0.276 18 V C 0.125 176.225 176.094 0.011 0.000 1.028 18 V CA -0.849 61.456 62.300 0.009 0.000 0.860 18 V CB 1.494 33.314 31.823 -0.004 0.000 0.990 18 V HN 0.474 nan 8.190 nan 0.000 0.453 19 V N 4.089 124.028 119.914 0.041 0.000 2.385 19 V HA 0.535 4.699 4.120 0.072 0.000 0.269 19 V C -0.090 176.027 176.094 0.038 0.000 1.043 19 V CA -0.425 61.912 62.300 0.061 0.000 0.906 19 V CB 1.069 32.960 31.823 0.114 0.000 0.995 19 V HN 0.905 nan 8.190 nan 0.000 0.467 20 M N 5.145 124.725 119.600 -0.034 0.000 2.125 20 M HA 0.508 5.031 4.480 0.072 0.000 0.321 20 M C -0.444 175.781 176.300 -0.125 0.000 0.983 20 M CA -0.678 54.538 55.300 -0.141 0.000 0.934 20 M CB 1.349 33.863 32.600 -0.143 0.000 1.542 20 M HN 0.649 nan 8.290 nan 0.000 0.424 21 R N 4.157 124.573 120.500 -0.139 0.000 2.267 21 R HA 0.506 4.889 4.340 0.072 0.000 0.319 21 R C -1.170 175.031 176.300 -0.165 0.000 1.067 21 R CA -0.014 56.045 56.100 -0.068 0.000 0.936 21 R CB 0.243 30.585 30.300 0.069 0.000 1.006 21 R HN 0.645 nan 8.270 nan 0.000 0.452 22 V N 0.066 119.825 119.914 -0.258 0.000 3.113 22 V HA 0.494 4.658 4.120 0.072 0.000 0.316 22 V C -0.384 175.516 176.094 -0.324 0.000 1.125 22 V CA -1.164 60.900 62.300 -0.392 0.000 1.026 22 V CB 2.163 33.485 31.823 -0.835 0.000 1.080 22 V HN 0.557 nan 8.190 nan 0.000 0.444 23 D N 0.353 120.609 120.400 -0.240 0.000 2.473 23 D HA 0.398 5.081 4.640 0.072 0.000 0.226 23 D C -0.502 175.849 176.300 0.085 0.000 1.089 23 D CA -0.328 53.621 54.000 -0.085 0.000 0.883 23 D CB 0.231 41.045 40.800 0.025 0.000 1.029 23 D HN 0.565 nan 8.370 nan 0.000 0.517 24 F N 2.228 122.118 119.950 -0.099 0.000 2.805 24 F HA 0.158 4.713 4.527 0.047 0.000 0.317 24 F C 1.172 176.918 175.800 -0.090 0.000 1.146 24 F CA -0.759 57.202 58.000 -0.065 0.000 1.265 24 F CB 0.486 39.464 39.000 -0.036 0.000 0.992 24 F HN 0.193 nan 8.300 nan 0.000 0.511 25 N N 2.395 121.115 118.700 0.034 0.000 3.210 25 N HA 0.008 4.791 4.740 0.072 0.000 0.314 25 N C -0.128 175.411 175.510 0.048 0.000 1.291 25 N CA 0.027 53.069 53.050 -0.014 0.000 1.202 25 N CB -0.311 38.120 38.487 -0.095 0.000 1.475 25 N HN 0.101 nan 8.380 nan 0.000 0.554 26 V N -0.117 119.830 119.914 0.055 0.000 2.637 26 V HA 0.423 4.587 4.120 0.072 0.000 0.296 26 V C -1.968 174.154 176.094 0.047 0.000 1.046 26 V CA -1.891 60.431 62.300 0.037 0.000 1.066 26 V CB 0.167 31.988 31.823 -0.003 0.000 0.968 26 V HN 0.239 nan 8.190 nan 0.000 0.483 27 P HA 0.316 nan 4.420 nan 0.000 0.266 27 P C -0.654 176.670 177.300 0.040 0.000 1.195 27 P CA -0.028 63.102 63.100 0.049 0.000 0.768 27 P CB 0.545 32.267 31.700 0.037 0.000 0.838 28 M N 2.542 122.174 119.600 0.052 0.000 2.457 28 M HA 0.446 4.969 4.480 0.072 0.000 0.300 28 M C -0.795 175.522 176.300 0.029 0.000 1.141 28 M CA -0.611 54.712 55.300 0.038 0.000 0.901 28 M CB 2.460 35.097 32.600 0.062 0.000 1.687 28 M HN 0.141 nan 8.290 nan 0.000 0.449 29 K N 2.726 123.132 120.400 0.010 0.000 2.545 29 K HA 0.446 4.809 4.320 0.072 0.000 0.252 29 K C -0.652 175.942 176.600 -0.010 0.000 0.948 29 K CA -0.243 56.046 56.287 0.003 0.000 0.827 29 K CB 0.713 33.215 32.500 0.004 0.000 1.128 29 K HN 0.768 nan 8.250 nan 0.000 0.429 30 N N 3.974 122.662 118.700 -0.019 0.000 2.727 30 N HA -0.232 4.552 4.740 0.072 0.000 0.249 30 N C -0.938 174.554 175.510 -0.030 0.000 1.048 30 N CA 1.273 54.306 53.050 -0.029 0.000 0.714 30 N CB -1.052 37.422 38.487 -0.022 0.000 0.959 30 N HN 0.937 nan 8.380 nan 0.000 0.544 31 N N -1.694 116.988 118.700 -0.030 0.000 2.782 31 N HA -0.207 4.576 4.740 0.072 0.000 0.251 31 N C -0.804 174.689 175.510 -0.029 0.000 1.101 31 N CA 1.146 54.180 53.050 -0.028 0.000 0.764 31 N CB -0.951 37.516 38.487 -0.034 0.000 1.122 31 N HN 0.684 nan 8.380 nan 0.000 0.561 32 Q N 0.255 120.041 119.800 -0.023 0.000 2.333 32 Q HA 0.557 4.940 4.340 0.072 0.000 0.267 32 Q C 0.127 176.115 176.000 -0.020 0.000 1.012 32 Q CA -0.618 55.169 55.803 -0.026 0.000 0.824 32 Q CB 1.847 30.571 28.738 -0.023 0.000 1.290 32 Q HN 0.227 nan 8.270 nan 0.000 0.449 33 I N 2.128 122.681 120.570 -0.030 0.000 2.517 33 I HA -0.035 4.178 4.170 0.072 0.000 0.285 33 I C 1.390 177.495 176.117 -0.019 0.000 1.106 33 I CA 0.282 61.566 61.300 -0.027 0.000 1.402 33 I CB 0.898 38.867 38.000 -0.051 0.000 1.399 33 I HN 0.823 nan 8.210 nan 0.000 0.535 34 T N 0.965 115.514 114.554 -0.007 0.000 3.057 34 T HA 0.081 4.474 4.350 0.072 0.000 0.254 34 T C 0.623 175.320 174.700 -0.004 0.000 1.094 34 T CA 0.004 62.102 62.100 -0.004 0.000 1.088 34 T CB -0.009 68.862 68.868 0.004 0.000 0.934 34 T HN 0.499 nan 8.240 nan 0.000 0.497 35 N N 1.854 120.551 118.700 -0.004 0.000 2.500 35 N HA 0.207 4.990 4.740 0.072 0.000 0.291 35 N C -0.501 175.002 175.510 -0.012 0.000 1.092 35 N CA -0.484 52.564 53.050 -0.003 0.000 0.890 35 N CB 1.558 40.049 38.487 0.007 0.000 1.466 35 N HN 0.198 nan 8.380 nan 0.000 0.507 36 N N 3.003 121.690 118.700 -0.021 0.000 2.322 36 N HA -0.057 4.727 4.740 0.072 0.000 0.194 36 N C 0.987 176.485 175.510 -0.019 0.000 1.126 36 N CA 0.211 53.237 53.050 -0.040 0.000 0.845 36 N CB 0.075 38.531 38.487 -0.053 0.000 0.976 36 N HN 0.701 nan 8.380 nan 0.000 0.475 37 Q N 1.056 120.857 119.800 0.003 0.000 2.112 37 Q HA -0.159 4.224 4.340 0.072 0.000 0.206 37 Q C 1.611 177.638 176.000 0.045 0.000 0.987 37 Q CA 1.563 57.379 55.803 0.021 0.000 0.858 37 Q CB 0.054 28.804 28.738 0.021 0.000 0.905 37 Q HN 0.432 nan 8.270 nan 0.000 0.420 38 R N -0.102 120.433 120.500 0.058 0.000 2.073 38 R HA -0.117 4.266 4.340 0.072 0.000 0.234 38 R C 2.448 178.852 176.300 0.172 0.000 1.134 38 R CA 1.681 57.851 56.100 0.118 0.000 0.952 38 R CB -0.454 29.929 30.300 0.139 0.000 0.850 38 R HN 0.366 nan 8.270 nan 0.000 0.433 39 I N 1.137 121.738 120.570 0.052 0.000 2.151 39 I HA -0.326 3.887 4.170 0.072 0.000 0.243 39 I C 2.393 178.550 176.117 0.067 0.000 1.080 39 I CA 1.527 62.787 61.300 -0.067 0.000 1.339 39 I CB -0.365 37.422 38.000 -0.354 0.000 1.039 39 I HN 0.148 nan 8.210 nan 0.000 0.409 40 K N 0.810 121.232 120.400 0.037 0.000 2.103 40 K HA -0.179 4.184 4.320 0.072 0.000 0.207 40 K C 2.224 178.880 176.600 0.093 0.000 1.048 40 K CA 1.580 57.899 56.287 0.055 0.000 0.930 40 K CB -0.238 32.283 32.500 0.035 0.000 0.716 40 K HN 0.364 nan 8.250 nan 0.000 0.444 41 A N 0.813 123.699 122.820 0.110 0.000 2.015 41 A HA -0.042 4.322 4.320 0.072 0.000 0.219 41 A C 2.133 179.801 177.584 0.140 0.000 1.163 41 A CA 1.623 53.729 52.037 0.115 0.000 0.646 41 A CB -0.335 18.729 19.000 0.107 0.000 0.806 41 A HN 0.341 nan 8.150 nan 0.000 0.448 42 A N -0.769 122.161 122.820 0.182 0.000 2.169 42 A HA 0.257 4.621 4.320 0.072 0.000 0.212 42 A C 1.985 179.658 177.584 0.150 0.000 1.153 42 A CA 0.972 53.109 52.037 0.167 0.000 0.756 42 A CB -0.469 18.671 19.000 0.234 0.000 0.813 42 A HN 0.268 nan 8.150 nan 0.000 0.471 43 V N 0.842 120.848 119.914 0.153 0.000 2.332 43 V HA -0.176 3.987 4.120 0.072 0.000 0.248 43 V C -0.133 176.046 176.094 0.141 0.000 1.055 43 V CA 2.593 64.972 62.300 0.132 0.000 1.038 43 V CB -1.357 30.528 31.823 0.103 0.000 0.651 43 V HN 0.370 nan 8.190 nan 0.000 0.450 44 P HA -0.113 nan 4.420 nan 0.000 0.215 44 P C 2.064 179.531 177.300 0.280 0.000 1.157 44 P CA 1.824 65.080 63.100 0.260 0.000 0.868 44 P CB -0.115 31.775 31.700 0.316 0.000 0.788 45 S N -0.528 115.237 115.700 0.108 0.000 2.359 45 S HA -0.189 4.324 4.470 0.072 0.000 0.223 45 S C 1.895 176.464 174.600 -0.052 0.000 1.039 45 S CA 1.362 59.418 58.200 -0.240 0.000 1.042 45 S CB -1.254 61.773 63.200 -0.287 0.000 0.915 45 S HN 0.118 nan 8.310 nan 0.000 0.439 46 I N 0.982 121.569 120.570 0.027 0.000 2.163 46 I HA -0.230 3.983 4.170 0.072 0.000 0.243 46 I C 2.552 178.718 176.117 0.082 0.000 1.085 46 I CA 1.349 62.681 61.300 0.052 0.000 1.347 46 I CB -0.310 37.739 38.000 0.082 0.000 1.044 46 I HN 0.206 nan 8.210 nan 0.000 0.408 47 K N 0.537 121.007 120.400 0.117 0.000 2.097 47 K HA -0.191 4.172 4.320 0.072 0.000 0.205 47 K C 2.090 178.769 176.600 0.131 0.000 1.050 47 K CA 1.328 57.683 56.287 0.114 0.000 0.938 47 K CB -0.220 32.359 32.500 0.132 0.000 0.718 47 K HN 0.159 nan 8.250 nan 0.000 0.442 48 F N 0.779 120.766 119.950 0.061 0.000 2.095 48 F HA -0.327 4.246 4.527 0.076 0.000 0.298 48 F C 2.009 177.822 175.800 0.021 0.000 1.104 48 F CA 1.461 59.511 58.000 0.084 0.000 1.232 48 F CB -0.499 38.586 39.000 0.143 0.000 0.987 48 F HN 0.053 nan 8.300 nan 0.000 0.475 49 C N 0.932 120.313 119.300 0.136 0.000 2.413 49 C HA -0.204 4.299 4.460 0.072 0.000 0.277 49 C C 2.793 177.740 174.990 -0.072 0.000 1.228 49 C CA 1.403 60.433 59.018 0.019 0.000 1.731 49 C CB -1.448 26.321 27.740 0.047 0.000 2.042 49 C HN 0.544 nan 8.230 nan 0.000 0.468 50 L N 0.707 121.911 121.223 -0.030 0.000 1.994 50 L HA -0.168 4.215 4.340 0.072 0.000 0.208 50 L C 2.258 179.087 176.870 -0.068 0.000 1.071 50 L CA 1.638 56.458 54.840 -0.033 0.000 0.745 50 L CB -0.966 41.093 42.059 0.001 0.000 0.892 50 L HN 0.299 nan 8.230 nan 0.000 0.431 51 D N -0.013 120.336 120.400 -0.085 0.000 2.265 51 D HA -0.143 4.541 4.640 0.072 0.000 0.208 51 D C 1.278 177.470 176.300 -0.180 0.000 0.977 51 D CA 1.018 54.953 54.000 -0.107 0.000 0.871 51 D CB -0.290 40.457 40.800 -0.087 0.000 0.925 51 D HN 0.419 nan 8.370 nan 0.000 0.485 52 N N -0.245 118.288 118.700 -0.278 0.000 2.279 52 N HA 0.164 4.948 4.740 0.072 0.000 0.226 52 N C 0.771 176.184 175.510 -0.162 0.000 1.126 52 N CA 0.298 53.172 53.050 -0.293 0.000 0.846 52 N CB 1.367 39.526 38.487 -0.548 0.000 1.050 52 N HN 0.099 nan 8.380 nan 0.000 0.502 53 G N 1.083 109.817 108.800 -0.110 0.000 2.160 53 G HA2 -0.296 3.707 3.960 0.072 0.000 0.244 53 G HA3 -0.296 3.707 3.960 0.072 0.000 0.244 53 G C 0.344 175.216 174.900 -0.047 0.000 1.022 53 G CA 0.123 45.185 45.100 -0.065 0.000 0.741 53 G HN 0.544 nan 8.290 nan 0.000 0.508 54 A N -0.290 122.501 122.820 -0.047 0.000 2.561 54 A HA 0.475 4.839 4.320 0.072 0.000 0.234 54 A C 1.483 179.057 177.584 -0.015 0.000 1.055 54 A CA 1.580 53.603 52.037 -0.024 0.000 0.756 54 A CB 0.256 19.247 19.000 -0.015 0.000 0.986 54 A HN 0.780 nan 8.150 nan 0.000 0.505 55 K N 0.545 120.940 120.400 -0.009 0.000 2.103 55 K HA -0.025 4.339 4.320 0.072 0.000 0.204 55 K C 0.384 176.982 176.600 -0.002 0.000 1.052 55 K CA 1.467 57.751 56.287 -0.006 0.000 0.945 55 K CB -0.089 32.409 32.500 -0.004 0.000 0.722 55 K HN 0.985 nan 8.250 nan 0.000 0.443 56 S N -1.244 114.455 115.700 -0.000 0.000 2.552 56 S HA 0.392 4.905 4.470 0.072 0.000 0.272 56 S C -1.161 173.442 174.600 0.005 0.000 1.150 56 S CA -1.168 57.034 58.200 0.004 0.000 0.849 56 S CB 2.095 65.296 63.200 0.003 0.000 1.113 56 S HN -0.138 nan 8.310 nan 0.000 0.458 57 V N 2.156 122.077 119.914 0.011 0.000 2.378 57 V HA 0.510 4.674 4.120 0.072 0.000 0.288 57 V C -0.529 175.574 176.094 0.015 0.000 1.016 57 V CA -0.647 61.659 62.300 0.010 0.000 0.840 57 V CB 1.448 33.280 31.823 0.015 0.000 0.994 57 V HN 0.831 nan 8.190 nan 0.000 0.431 58 V N 6.835 126.753 119.914 0.006 0.000 2.364 58 V HA 0.422 4.585 4.120 0.072 0.000 0.272 58 V C -0.043 176.050 176.094 -0.001 0.000 1.036 58 V CA -0.391 61.912 62.300 0.005 0.000 0.880 58 V CB 1.229 33.047 31.823 -0.008 0.000 0.991 58 V HN 0.630 nan 8.190 nan 0.000 0.460 59 L N 6.848 128.079 121.223 0.015 0.000 2.282 59 L HA 0.671 5.055 4.340 0.072 0.000 0.288 59 L C 0.031 176.891 176.870 -0.017 0.000 1.033 59 L CA -0.238 54.591 54.840 -0.018 0.000 0.807 59 L CB 1.242 43.319 42.059 0.030 0.000 1.209 59 L HN 0.704 nan 8.230 nan 0.000 0.423 60 M N 1.972 121.540 119.600 -0.053 0.000 2.465 60 M HA 0.836 5.359 4.480 0.072 0.000 0.316 60 M C -0.719 175.553 176.300 -0.047 0.000 1.121 60 M CA -0.262 55.027 55.300 -0.020 0.000 0.934 60 M CB 2.293 34.893 32.600 -0.000 0.000 1.692 60 M HN 0.491 nan 8.290 nan 0.000 0.444 61 S N 0.286 115.987 115.700 0.002 0.000 2.703 61 S HA 0.637 5.150 4.470 0.072 0.000 0.273 61 S C -1.922 172.731 174.600 0.088 0.000 1.178 61 S CA -0.711 57.483 58.200 -0.010 0.000 0.838 61 S CB 1.629 64.749 63.200 -0.134 0.000 1.178 61 S HN 1.082 nan 8.310 nan 0.000 0.494 62 H N 0.499 119.595 119.070 0.042 0.000 2.928 62 H HA 0.847 5.449 4.556 0.077 0.000 0.371 62 H C -1.784 173.576 175.328 0.054 0.000 1.186 62 H CA -0.883 55.181 56.048 0.026 0.000 1.134 62 H CB 1.312 31.088 29.762 0.022 0.000 1.824 62 H HN 0.575 nan 8.280 nan 0.000 0.554 63 L N 1.316 122.599 121.223 0.101 0.000 2.436 63 L HA 0.524 4.907 4.340 0.072 0.000 0.268 63 L C 0.604 177.529 176.870 0.091 0.000 0.974 63 L CA 1.066 55.960 54.840 0.090 0.000 0.826 63 L CB 1.703 43.841 42.059 0.132 0.000 1.291 63 L HN 1.243 nan 8.230 nan 0.000 0.406 64 G N 3.984 112.817 108.800 0.055 0.000 2.552 64 G HA2 -0.241 3.762 3.960 0.072 0.000 0.265 64 G HA3 -0.241 3.762 3.960 0.072 0.000 0.265 64 G C -0.148 174.490 174.900 -0.436 0.000 1.234 64 G CA 0.240 45.217 45.100 -0.206 0.000 0.944 64 G HN 0.763 nan 8.290 nan 0.000 0.568 65 R N 0.842 120.698 120.500 -1.073 0.000 2.738 65 R HA 0.284 4.667 4.340 0.072 0.000 0.280 65 R C -1.933 174.101 176.300 -0.444 0.000 1.456 65 R CA -0.841 54.945 56.100 -0.523 0.000 1.612 65 R CB 1.941 32.105 30.300 -0.226 0.000 1.286 65 R HN 0.416 nan 8.270 nan 0.000 0.660 66 P HA 0.011 nan 4.420 nan 0.000 0.230 66 P C -0.570 176.737 177.300 0.012 0.000 1.168 66 P CA 0.455 63.568 63.100 0.021 0.000 0.793 66 P CB 0.313 32.195 31.700 0.303 0.000 0.851 67 D N -0.237 120.143 120.400 -0.033 0.000 2.723 67 D HA -0.128 4.555 4.640 0.072 0.000 0.236 67 D C 1.004 177.276 176.300 -0.046 0.000 1.138 67 D CA 1.628 55.599 54.000 -0.049 0.000 0.676 67 D CB -2.137 38.639 40.800 -0.040 0.000 1.069 67 D HN 0.420 nan 8.370 nan 0.000 0.430 68 G N -1.705 107.077 108.800 -0.030 0.000 2.198 68 G HA2 -0.158 3.845 3.960 0.072 0.000 0.257 68 G HA3 -0.158 3.845 3.960 0.072 0.000 0.257 68 G C 0.084 174.943 174.900 -0.069 0.000 1.042 68 G CA 0.206 45.275 45.100 -0.053 0.000 0.791 68 G HN 0.714 nan 8.290 nan 0.000 0.502 69 V N 0.509 120.383 119.914 -0.067 0.000 2.686 69 V HA 0.525 4.688 4.120 0.072 0.000 0.306 69 V C -2.235 173.684 176.094 -0.292 0.000 1.065 69 V CA -1.783 60.434 62.300 -0.139 0.000 0.894 69 V CB 2.710 34.472 31.823 -0.102 0.000 1.004 69 V HN 0.109 nan 8.190 nan 0.000 0.424 70 P HA 0.292 nan 4.420 nan 0.000 0.266 70 P C -0.405 176.327 177.300 -0.946 0.000 1.215 70 P CA 0.229 62.769 63.100 -0.933 0.000 0.763 70 P CB 0.221 31.645 31.700 -0.460 0.000 0.806 71 M N 5.681 124.369 119.600 -1.520 0.000 2.944 71 M HA 0.206 4.730 4.480 0.072 0.000 0.235 71 M C -1.672 174.461 176.300 -0.278 0.000 1.188 71 M CA -1.603 53.358 55.300 -0.565 0.000 0.688 71 M CB 1.702 34.240 32.600 -0.104 0.000 1.406 71 M HN 0.161 nan 8.290 nan 0.000 0.479 72 P HA -0.160 nan 4.420 nan 0.000 0.222 72 P C 0.003 177.383 177.300 0.134 0.000 1.142 72 P CA 1.537 64.742 63.100 0.175 0.000 0.788 72 P CB -0.047 31.736 31.700 0.139 0.000 0.767 73 D N -1.718 118.699 120.400 0.029 0.000 2.398 73 D HA 0.047 4.730 4.640 0.072 0.000 0.210 73 D C 1.661 177.932 176.300 -0.049 0.000 1.094 73 D CA 0.203 54.203 54.000 0.001 0.000 0.839 73 D CB -0.106 40.682 40.800 -0.020 0.000 0.963 73 D HN 0.198 nan 8.370 nan 0.000 0.506 74 K N -0.708 119.644 120.400 -0.079 0.000 2.344 74 K HA 0.158 4.521 4.320 0.072 0.000 0.200 74 K C -0.095 176.263 176.600 -0.403 0.000 1.132 74 K CA 0.145 56.249 56.287 -0.306 0.000 0.935 74 K CB 0.554 32.789 32.500 -0.442 0.000 1.089 74 K HN 0.046 nan 8.250 nan 0.000 0.496 75 Y N 0.649 121.094 120.300 0.241 0.000 2.629 75 Y HA 0.305 4.897 4.550 0.071 0.000 0.282 75 Y C -0.310 175.811 175.900 0.369 0.000 0.994 75 Y CA -0.784 57.498 58.100 0.304 0.000 1.126 75 Y CB 1.463 40.149 38.460 0.377 0.000 1.187 75 Y HN -0.094 nan 8.280 nan 0.000 0.600 76 S N 0.423 116.366 115.700 0.404 0.000 2.580 76 S HA 0.243 4.756 4.470 0.072 0.000 0.274 76 S C 0.966 175.640 174.600 0.123 0.000 1.329 76 S CA -0.367 58.016 58.200 0.304 0.000 1.036 76 S CB 0.721 64.071 63.200 0.250 0.000 0.919 76 S HN 0.622 nan 8.310 nan 0.000 0.515 77 L N 3.430 124.721 121.223 0.113 0.000 2.599 77 L HA 0.111 4.495 4.340 0.072 0.000 0.230 77 L C 2.356 179.065 176.870 -0.268 0.000 1.141 77 L CA 0.322 55.198 54.840 0.059 0.000 0.877 77 L CB -0.291 41.919 42.059 0.251 0.000 1.009 77 L HN 0.832 nan 8.230 nan 0.000 0.447 78 E N 1.013 120.817 120.200 -0.659 0.000 2.049 78 E HA -0.247 4.147 4.350 0.072 0.000 0.198 78 E C -0.584 175.716 176.600 -0.500 0.000 1.007 78 E CA 1.636 57.374 56.400 -1.104 0.000 0.809 78 E CB -0.511 28.692 29.700 -0.827 0.000 0.749 78 E HN 0.312 nan 8.360 nan 0.000 0.450 79 P HA -0.176 nan 4.420 nan 0.000 0.216 79 P C 1.558 178.750 177.300 -0.179 0.000 1.153 79 P CA 1.163 64.157 63.100 -0.176 0.000 0.858 79 P CB -0.034 31.599 31.700 -0.111 0.000 0.789 80 V N 0.331 120.135 119.914 -0.182 0.000 2.282 80 V HA -0.315 3.848 4.120 0.072 0.000 0.249 80 V C 2.516 178.483 176.094 -0.211 0.000 1.057 80 V CA 2.340 64.508 62.300 -0.221 0.000 1.032 80 V CB -1.813 29.877 31.823 -0.221 0.000 0.645 80 V HN 0.126 nan 8.190 nan 0.000 0.447 81 A N -0.296 122.431 122.820 -0.155 0.000 1.917 81 A HA -0.205 4.158 4.320 0.072 0.000 0.219 81 A C 2.393 179.933 177.584 -0.074 0.000 1.182 81 A CA 2.387 54.388 52.037 -0.061 0.000 0.633 81 A CB -0.747 18.244 19.000 -0.015 0.000 0.819 81 A HN 0.371 nan 8.150 nan 0.000 0.448 82 V N -0.143 119.702 119.914 -0.115 0.000 2.270 82 V HA -0.250 3.913 4.120 0.072 0.000 0.245 82 V C 2.588 178.635 176.094 -0.079 0.000 1.043 82 V CA 2.435 64.685 62.300 -0.083 0.000 1.014 82 V CB -0.787 30.982 31.823 -0.090 0.000 0.645 82 V HN 0.768 nan 8.190 nan 0.000 0.447 83 E N 0.362 120.497 120.200 -0.109 0.000 2.085 83 E HA -0.255 4.139 4.350 0.072 0.000 0.194 83 E C 1.962 178.501 176.600 -0.103 0.000 0.994 83 E CA 1.555 57.890 56.400 -0.107 0.000 0.801 83 E CB -0.461 29.155 29.700 -0.140 0.000 0.743 83 E HN 0.390 nan 8.360 nan 0.000 0.453 84 L N 1.322 122.466 121.223 -0.132 0.000 2.012 84 L HA -0.181 4.203 4.340 0.072 0.000 0.210 84 L C 2.378 179.232 176.870 -0.026 0.000 1.073 84 L CA 2.414 57.198 54.840 -0.092 0.000 0.748 84 L CB -0.742 41.257 42.059 -0.101 0.000 0.891 84 L HN 0.200 nan 8.230 nan 0.000 0.431 85 K N -1.113 119.277 120.400 -0.017 0.000 2.059 85 K HA -0.233 4.130 4.320 0.072 0.000 0.212 85 K C 2.069 178.667 176.600 -0.004 0.000 1.050 85 K CA 2.167 58.455 56.287 0.001 0.000 0.927 85 K CB -0.312 32.188 32.500 0.001 0.000 0.714 85 K HN 0.377 nan 8.250 nan 0.000 0.447 86 S N 1.029 116.719 115.700 -0.016 0.000 2.355 86 S HA -0.057 4.457 4.470 0.072 0.000 0.222 86 S C 1.915 176.509 174.600 -0.009 0.000 1.031 86 S CA 1.293 59.485 58.200 -0.014 0.000 0.993 86 S CB -0.233 62.954 63.200 -0.022 0.000 0.859 86 S HN 0.278 nan 8.310 nan 0.000 0.453 87 L N 0.900 122.113 121.223 -0.016 0.000 2.042 87 L HA -0.101 4.283 4.340 0.072 0.000 0.210 87 L C 2.146 179.024 176.870 0.013 0.000 1.076 87 L CA 1.127 55.964 54.840 -0.005 0.000 0.749 87 L CB -0.427 41.623 42.059 -0.015 0.000 0.893 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 L N -0.808 120.426 121.223 0.018 0.000 2.270 88 L HA 0.066 4.449 4.340 0.072 0.000 0.210 88 L C 1.492 178.377 176.870 0.025 0.000 1.104 88 L CA 0.619 55.477 54.840 0.030 0.000 0.804 88 L CB -0.489 41.593 42.059 0.039 0.000 0.937 88 L HN 0.504 nan 8.230 nan 0.000 0.450 89 G N 1.396 110.206 108.800 0.017 0.000 2.198 89 G HA2 -0.338 3.666 3.960 0.072 0.000 0.260 89 G HA3 -0.338 3.666 3.960 0.072 0.000 0.260 89 G C 0.068 174.978 174.900 0.017 0.000 1.025 89 G CA 0.802 45.910 45.100 0.015 0.000 0.769 89 G HN 0.394 nan 8.290 nan 0.000 0.507 90 K N -0.018 120.394 120.400 0.020 0.000 2.498 90 K HA 0.451 4.815 4.320 0.072 0.000 0.254 90 K C -0.659 175.956 176.600 0.026 0.000 0.933 90 K CA -0.992 55.309 56.287 0.023 0.000 0.806 90 K CB 1.272 33.789 32.500 0.027 0.000 1.301 90 K HN -0.038 nan 8.250 nan 0.000 0.432 91 D N 1.742 122.158 120.400 0.027 0.000 2.472 91 D HA 0.069 4.752 4.640 0.072 0.000 0.237 91 D C -0.653 175.674 176.300 0.045 0.000 1.141 91 D CA 0.313 54.333 54.000 0.033 0.000 0.875 91 D CB 1.167 41.986 40.800 0.032 0.000 1.192 91 D HN 0.113 nan 8.370 nan 0.000 0.450 92 V N 3.294 123.242 119.914 0.057 0.000 2.531 92 V HA 0.137 4.301 4.120 0.072 0.000 0.301 92 V C -0.207 175.950 176.094 0.104 0.000 1.034 92 V CA -0.897 61.452 62.300 0.081 0.000 0.865 92 V CB 1.940 33.815 31.823 0.088 0.000 0.995 92 V HN 0.306 nan 8.190 nan 0.000 0.424 93 L N 6.072 127.357 121.223 0.104 0.000 2.283 93 L HA 0.461 4.844 4.340 0.072 0.000 0.287 93 L C -0.601 176.367 176.870 0.163 0.000 1.073 93 L CA 0.301 55.207 54.840 0.110 0.000 0.822 93 L CB 0.291 42.386 42.059 0.060 0.000 1.186 93 L HN 0.562 nan 8.230 nan 0.000 0.436 94 F N 5.893 125.864 119.950 0.035 0.000 2.420 94 F HA 0.447 5.016 4.527 0.070 0.000 0.352 94 F C -0.539 175.287 175.800 0.043 0.000 1.108 94 F CA -0.512 57.513 58.000 0.042 0.000 1.162 94 F CB 0.560 39.585 39.000 0.041 0.000 1.118 94 F HN 0.328 nan 8.300 nan 0.000 0.510 95 L N 7.077 127.893 121.223 -0.680 0.000 2.309 95 L HA 0.336 4.720 4.340 0.072 0.000 0.282 95 L C 0.813 177.218 176.870 -0.774 0.000 1.036 95 L CA -0.772 53.749 54.840 -0.531 0.000 0.806 95 L CB 1.761 43.652 42.059 -0.280 0.000 1.220 95 L HN 0.671 nan 8.230 nan 0.000 0.429 96 K N 0.524 120.727 120.400 -0.330 0.000 2.525 96 K HA 0.030 4.393 4.320 0.072 0.000 0.192 96 K C -0.159 176.439 176.600 -0.004 0.000 1.029 96 K CA 0.383 56.601 56.287 -0.115 0.000 1.029 96 K CB 0.076 32.602 32.500 0.043 0.000 0.814 96 K HN 0.481 nan 8.250 nan 0.000 0.503 97 D N -1.776 118.595 120.400 -0.049 0.000 2.752 97 D HA 0.165 4.848 4.640 0.072 0.000 0.313 97 D C -0.313 175.986 176.300 -0.001 0.000 1.225 97 D CA -0.673 53.375 54.000 0.080 0.000 0.976 97 D CB 1.500 42.376 40.800 0.127 0.000 1.443 97 D HN 0.039 nan 8.370 nan 0.000 0.515 98 C N -0.253 119.082 119.300 0.058 0.000 3.724 98 C HA 0.668 5.171 4.460 0.072 0.000 0.327 98 C C 0.310 175.198 174.990 -0.170 0.000 1.490 98 C CA 0.121 59.109 59.018 -0.051 0.000 1.825 98 C CB -0.857 26.884 27.740 0.003 0.000 2.613 98 C HN 0.361 nan 8.230 nan 0.000 0.692 99 V N -1.910 117.914 119.914 -0.150 0.000 3.165 99 V HA 1.031 5.194 4.120 0.072 0.000 0.309 99 V C 0.163 176.210 176.094 -0.078 0.000 1.267 99 V CA -0.012 62.163 62.300 -0.209 0.000 1.067 99 V CB 0.582 32.184 31.823 -0.368 0.000 1.082 99 V HN 1.845 nan 8.190 nan 0.000 0.451 100 G N 0.345 109.103 108.800 -0.070 0.000 2.663 100 G HA2 0.028 4.031 3.960 0.072 0.000 0.686 100 G HA3 0.028 4.031 3.960 0.072 0.000 0.686 100 G C -2.251 172.634 174.900 -0.025 0.000 1.288 100 G CA -0.056 45.033 45.100 -0.019 0.000 0.836 100 G HN 0.766 nan 8.290 nan 0.000 0.584 101 P HA -0.043 nan 4.420 nan 0.000 0.215 101 P C 1.602 178.893 177.300 -0.014 0.000 1.157 101 P CA 1.984 65.077 63.100 -0.013 0.000 0.874 101 P CB 0.062 31.761 31.700 -0.003 0.000 0.790 102 E N -0.821 119.374 120.200 -0.008 0.000 2.072 102 E HA -0.102 4.291 4.350 0.072 0.000 0.191 102 E C 1.978 178.565 176.600 -0.021 0.000 0.985 102 E CA 0.941 57.336 56.400 -0.009 0.000 0.801 102 E CB -0.560 29.140 29.700 -0.000 0.000 0.750 102 E HN 0.035 nan 8.360 nan 0.000 0.452 103 V N 1.559 121.455 119.914 -0.030 0.000 2.358 103 V HA -0.227 3.937 4.120 0.072 0.000 0.246 103 V C 1.996 178.060 176.094 -0.049 0.000 1.047 103 V CA 1.726 63.998 62.300 -0.047 0.000 1.035 103 V CB -0.407 31.378 31.823 -0.064 0.000 0.658 103 V HN 0.230 nan 8.190 nan 0.000 0.452 104 E N 0.068 120.239 120.200 -0.048 0.000 2.085 104 E HA -0.238 4.155 4.350 0.072 0.000 0.194 104 E C 2.299 178.880 176.600 -0.032 0.000 0.994 104 E CA 1.268 57.640 56.400 -0.046 0.000 0.801 104 E CB -0.158 29.514 29.700 -0.047 0.000 0.743 104 E HN 0.581 nan 8.360 nan 0.000 0.453 105 K N 0.590 120.975 120.400 -0.025 0.000 2.026 105 K HA -0.124 4.240 4.320 0.072 0.000 0.208 105 K C 2.316 178.906 176.600 -0.017 0.000 1.048 105 K CA 1.085 57.361 56.287 -0.018 0.000 0.929 105 K CB -0.239 32.254 32.500 -0.012 0.000 0.713 105 K HN 0.052 nan 8.250 nan 0.000 0.439 106 A N 1.210 124.018 122.820 -0.020 0.000 1.917 106 A HA -0.202 4.161 4.320 0.072 0.000 0.219 106 A C 2.275 179.848 177.584 -0.020 0.000 1.182 106 A CA 1.722 53.748 52.037 -0.019 0.000 0.633 106 A CB -0.839 18.145 19.000 -0.026 0.000 0.819 106 A HN 0.465 nan 8.150 nan 0.000 0.448 107 C N -1.212 118.073 119.300 -0.026 0.000 2.697 107 C HA 0.480 4.984 4.460 0.072 0.000 0.267 107 C C 2.924 177.902 174.990 -0.020 0.000 1.278 107 C CA -0.298 58.705 59.018 -0.024 0.000 1.708 107 C CB -1.191 26.529 27.740 -0.034 0.000 1.860 107 C HN 0.700 nan 8.230 nan 0.000 0.589 108 A N 1.307 124.115 122.820 -0.019 0.000 1.898 108 A HA -0.090 4.273 4.320 0.072 0.000 0.216 108 A C 1.235 178.812 177.584 -0.012 0.000 1.181 108 A CA 1.822 53.849 52.037 -0.017 0.000 0.620 108 A CB -0.223 18.767 19.000 -0.017 0.000 0.819 108 A HN 0.548 nan 8.150 nan 0.000 0.442 109 N N -0.692 118.003 118.700 -0.010 0.000 2.700 109 N HA 0.303 5.086 4.740 0.072 0.000 0.242 109 N C -3.200 172.307 175.510 -0.004 0.000 1.541 109 N CA -1.252 51.794 53.050 -0.007 0.000 0.764 109 N CB 0.373 38.856 38.487 -0.006 0.000 1.319 109 N HN -0.000 nan 8.380 nan 0.000 0.518 110 P HA 0.215 nan 4.420 nan 0.000 0.271 110 P C -0.487 176.813 177.300 0.000 0.000 1.233 110 P CA -0.389 62.711 63.100 -0.001 0.000 0.789 110 P CB 0.485 32.185 31.700 0.000 0.000 0.951 111 A N 1.599 124.421 122.820 0.003 0.000 2.566 111 A HA 0.345 4.708 4.320 0.072 0.000 0.245 111 A C 0.696 178.281 177.584 0.003 0.000 1.056 111 A CA 0.204 52.242 52.037 0.003 0.000 0.757 111 A CB -0.868 18.136 19.000 0.006 0.000 0.979 111 A HN 0.643 nan 8.150 nan 0.000 0.508 112 A N 2.309 125.129 122.820 0.001 0.000 2.546 112 A HA 0.474 4.838 4.320 0.072 0.000 0.243 112 A C 1.693 179.277 177.584 0.000 0.000 1.063 112 A CA 0.849 52.886 52.037 -0.001 0.000 0.757 112 A CB -0.635 18.363 19.000 -0.004 0.000 0.991 112 A HN 2.797 nan 8.150 nan 0.000 0.503 113 G N 1.849 110.649 108.800 -0.000 0.000 2.176 113 G HA2 -0.201 3.802 3.960 0.072 0.000 0.253 113 G HA3 -0.201 3.802 3.960 0.072 0.000 0.253 113 G C 0.462 175.368 174.900 0.010 0.000 0.979 113 G CA 0.309 45.410 45.100 0.002 0.000 0.641 113 G HN 1.214 nan 8.290 nan 0.000 0.530 114 S N -0.523 115.183 115.700 0.011 0.000 2.562 114 S HA 0.481 4.994 4.470 0.072 0.000 0.281 114 S C 0.437 175.052 174.600 0.024 0.000 1.333 114 S CA 0.047 58.257 58.200 0.018 0.000 1.052 114 S CB 2.049 65.258 63.200 0.015 0.000 0.884 114 S HN 0.760 nan 8.310 nan 0.000 0.506 115 V N 4.472 124.407 119.914 0.036 0.000 2.448 115 V HA 0.507 4.671 4.120 0.072 0.000 0.295 115 V C -0.358 175.772 176.094 0.061 0.000 1.025 115 V CA -0.517 61.812 62.300 0.050 0.000 0.859 115 V CB 1.251 33.111 31.823 0.062 0.000 0.988 115 V HN 0.727 nan 8.190 nan 0.000 0.431 116 I N 5.544 126.150 120.570 0.060 0.000 2.466 116 I HA 0.462 4.675 4.170 0.072 0.000 0.289 116 I C -1.013 175.155 176.117 0.085 0.000 1.026 116 I CA -0.714 60.620 61.300 0.057 0.000 1.078 116 I CB 2.030 40.040 38.000 0.016 0.000 1.249 116 I HN 0.402 nan 8.210 nan 0.000 0.429 117 L N 7.571 128.877 121.223 0.138 0.000 2.296 117 L HA 0.575 4.958 4.340 0.072 0.000 0.286 117 L C -0.708 176.193 176.870 0.051 0.000 1.023 117 L CA -0.162 54.791 54.840 0.188 0.000 0.812 117 L CB 1.136 43.410 42.059 0.359 0.000 1.223 117 L HN 0.437 nan 8.230 nan 0.000 0.421 118 L N 2.619 123.839 121.223 -0.004 0.000 2.439 118 L HA 0.421 4.804 4.340 0.072 0.000 0.261 118 L C 0.437 177.251 176.870 -0.094 0.000 1.153 118 L CA -0.786 53.975 54.840 -0.132 0.000 0.808 118 L CB 0.716 42.731 42.059 -0.073 0.000 1.126 118 L HN 0.599 nan 8.230 nan 0.000 0.460 119 E N 1.711 121.774 120.200 -0.228 0.000 2.422 119 E HA -0.068 4.325 4.350 0.072 0.000 0.260 119 E C -0.025 176.523 176.600 -0.087 0.000 1.108 119 E CA -0.206 56.167 56.400 -0.044 0.000 0.943 119 E CB 0.358 30.054 29.700 -0.007 0.000 0.961 119 E HN 0.420 nan 8.360 nan 0.000 0.443 120 N N 2.898 121.411 118.700 -0.312 0.000 2.132 120 N HA -0.154 4.629 4.740 0.072 0.000 0.280 120 N C 0.665 176.042 175.510 -0.222 0.000 1.318 120 N CA 0.499 53.289 53.050 -0.433 0.000 0.822 120 N CB 0.218 38.037 38.487 -1.114 0.000 1.058 120 N HN 0.586 nan 8.380 nan 0.000 0.489 121 L N 3.868 125.121 121.223 0.050 0.000 2.131 121 L HA -0.092 4.292 4.340 0.072 0.000 0.210 121 L C 2.000 179.018 176.870 0.246 0.000 1.092 121 L CA 1.073 56.062 54.840 0.248 0.000 0.759 121 L CB -0.119 42.089 42.059 0.249 0.000 0.903 121 L HN 0.517 nan 8.230 nan 0.000 0.435 122 R N -0.811 119.763 120.500 0.123 0.000 2.328 122 R HA -0.033 4.351 4.340 0.072 0.000 0.200 122 R C 1.406 177.848 176.300 0.237 0.000 0.983 122 R CA 0.108 56.259 56.100 0.085 0.000 1.062 122 R CB -0.062 30.234 30.300 -0.006 0.000 0.956 122 R HN 0.199 nan 8.270 nan 0.000 0.479 123 F N 0.205 120.173 119.950 0.031 0.000 2.546 123 F HA -0.039 4.534 4.527 0.076 0.000 0.298 123 F C 0.846 176.453 175.800 -0.322 0.000 1.120 123 F CA 0.438 58.369 58.000 -0.114 0.000 1.456 123 F CB -0.319 38.611 39.000 -0.116 0.000 1.088 123 F HN 0.024 nan 8.300 nan 0.000 0.572 124 H N -1.150 117.969 119.070 0.082 0.000 2.589 124 H HA 0.178 4.777 4.556 0.071 0.000 0.335 124 H C 0.999 176.163 175.328 -0.275 0.000 1.019 124 H CA -0.362 55.602 56.048 -0.139 0.000 1.213 124 H CB 2.618 32.182 29.762 -0.330 0.000 1.472 124 H HN -0.198 nan 8.280 nan 0.000 0.508 125 V N 3.543 123.373 119.914 -0.140 0.000 2.794 125 V HA -0.238 3.925 4.120 0.072 0.000 0.260 125 V C 1.138 177.071 176.094 -0.269 0.000 1.103 125 V CA 1.983 64.180 62.300 -0.172 0.000 1.125 125 V CB -0.244 31.508 31.823 -0.120 0.000 0.702 125 V HN 0.627 nan 8.190 nan 0.000 0.494 126 E N -0.229 119.704 120.200 -0.444 0.000 2.435 126 E HA -0.084 4.309 4.350 0.072 0.000 0.195 126 E C 1.846 178.094 176.600 -0.587 0.000 1.029 126 E CA 0.797 56.861 56.400 -0.559 0.000 0.865 126 E CB -0.016 29.233 29.700 -0.752 0.000 0.833 126 E HN 0.784 nan 8.360 nan 0.000 0.510 127 E N 1.586 121.423 120.200 -0.606 0.000 2.005 127 E HA -0.155 4.238 4.350 0.072 0.000 0.191 127 E C 1.312 177.694 176.600 -0.363 0.000 0.987 127 E CA 1.531 57.759 56.400 -0.287 0.000 0.814 127 E CB -0.093 29.536 29.700 -0.118 0.000 0.772 127 E HN 0.220 nan 8.360 nan 0.000 0.453 128 E N -0.857 119.022 120.200 -0.535 0.000 2.418 128 E HA 0.082 4.475 4.350 0.072 0.000 0.197 128 E C 0.787 177.163 176.600 -0.373 0.000 1.026 128 E CA 0.429 56.342 56.400 -0.811 0.000 0.862 128 E CB -0.015 29.301 29.700 -0.641 0.000 0.799 128 E HN 0.541 nan 8.360 nan 0.000 0.518 129 G N 2.094 110.743 108.800 -0.251 0.000 2.148 129 G HA2 -0.339 3.664 3.960 0.072 0.000 0.254 129 G HA3 -0.339 3.664 3.960 0.072 0.000 0.254 129 G C 0.089 174.919 174.900 -0.117 0.000 0.981 129 G CA 0.987 46.000 45.100 -0.145 0.000 0.670 129 G HN 0.370 nan 8.290 nan 0.000 0.528 130 K N -2.229 118.089 120.400 -0.136 0.000 2.711 130 K HA 0.700 5.064 4.320 0.072 0.000 0.294 130 K C -0.105 176.431 176.600 -0.107 0.000 1.037 130 K CA -0.452 55.775 56.287 -0.099 0.000 0.858 130 K CB 1.019 33.475 32.500 -0.074 0.000 1.521 130 K HN 1.545 nan 8.250 nan 0.000 0.386 131 G N 0.533 109.285 108.800 -0.079 0.000 2.427 131 G HA2 0.435 4.439 3.960 0.072 0.000 0.306 131 G HA3 0.435 4.439 3.960 0.072 0.000 0.306 131 G C -1.794 173.075 174.900 -0.051 0.000 1.280 131 G CA -0.872 44.185 45.100 -0.072 0.000 0.837 131 G HN 0.512 nan 8.290 nan 0.000 0.482 132 K N -0.636 119.738 120.400 -0.044 0.000 2.261 132 K HA 0.619 4.982 4.320 0.072 0.000 0.242 132 K C -1.133 175.447 176.600 -0.033 0.000 1.083 132 K CA -0.757 55.511 56.287 -0.032 0.000 0.880 132 K CB 1.808 34.295 32.500 -0.021 0.000 1.353 132 K HN 0.698 nan 8.250 nan 0.000 0.486 133 D N -1.075 119.309 120.400 -0.026 0.000 2.654 133 D HA 0.359 5.042 4.640 0.072 0.000 0.255 133 D C 0.612 176.900 176.300 -0.021 0.000 1.101 133 D CA -0.712 53.271 54.000 -0.028 0.000 1.116 133 D CB 0.348 41.133 40.800 -0.026 0.000 1.348 133 D HN 0.416 nan 8.370 nan 0.000 0.609 134 A N -0.071 122.735 122.820 -0.023 0.000 1.892 134 A HA -0.160 4.204 4.320 0.072 0.000 0.218 134 A C 2.000 179.578 177.584 -0.010 0.000 1.188 134 A CA 2.027 54.054 52.037 -0.017 0.000 0.631 134 A CB -1.123 17.864 19.000 -0.021 0.000 0.822 134 A HN 0.442 nan 8.150 nan 0.000 0.447 135 S N -1.411 114.283 115.700 -0.011 0.000 2.603 135 S HA 0.287 4.801 4.470 0.072 0.000 0.229 135 S C 1.413 176.009 174.600 -0.006 0.000 0.972 135 S CA 0.973 59.169 58.200 -0.007 0.000 0.935 135 S CB -0.456 62.739 63.200 -0.008 0.000 0.769 135 S HN 1.661 nan 8.310 nan 0.000 0.536 136 G N 2.227 111.023 108.800 -0.006 0.000 2.153 136 G HA2 -0.246 3.757 3.960 0.072 0.000 0.252 136 G HA3 -0.246 3.757 3.960 0.072 0.000 0.252 136 G C -0.222 174.673 174.900 -0.008 0.000 0.994 136 G CA -0.250 44.847 45.100 -0.005 0.000 0.698 136 G HN 0.503 nan 8.290 nan 0.000 0.521 137 N N 0.951 119.645 118.700 -0.011 0.000 2.470 137 N HA 0.225 5.008 4.740 0.072 0.000 0.268 137 N C 0.491 175.991 175.510 -0.017 0.000 1.136 137 N CA 0.229 53.272 53.050 -0.012 0.000 0.961 137 N CB 0.800 39.280 38.487 -0.013 0.000 1.067 137 N HN 0.407 nan 8.380 nan 0.000 0.468 138 K N 0.877 121.267 120.400 -0.017 0.000 2.448 138 K HA 0.151 4.515 4.320 0.072 0.000 0.278 138 K C 0.211 176.796 176.600 -0.025 0.000 1.009 138 K CA -0.176 56.097 56.287 -0.022 0.000 0.995 138 K CB 0.586 33.073 32.500 -0.020 0.000 0.917 138 K HN 0.385 nan 8.250 nan 0.000 0.481 139 V N -0.595 119.300 119.914 -0.032 0.000 2.960 139 V HA 0.584 4.747 4.120 0.072 0.000 0.315 139 V C -0.699 175.371 176.094 -0.040 0.000 1.087 139 V CA -1.146 61.134 62.300 -0.034 0.000 0.982 139 V CB 1.897 33.698 31.823 -0.036 0.000 1.039 139 V HN 0.478 nan 8.190 nan 0.000 0.437 140 K N 1.648 122.025 120.400 -0.037 0.000 2.123 140 K HA 0.873 5.236 4.320 0.072 0.000 0.248 140 K C -0.054 176.517 176.600 -0.048 0.000 0.969 140 K CA -0.088 56.174 56.287 -0.041 0.000 0.882 140 K CB 1.497 33.978 32.500 -0.031 0.000 1.080 140 K HN 1.267 nan 8.250 nan 0.000 0.441 141 A N 1.960 124.746 122.820 -0.057 0.000 2.264 141 A HA 0.406 4.769 4.320 0.072 0.000 0.304 141 A C -0.575 176.983 177.584 -0.044 0.000 1.100 141 A CA -0.361 51.637 52.037 -0.065 0.000 0.839 141 A CB 0.335 19.280 19.000 -0.092 0.000 1.121 141 A HN 0.664 nan 8.150 nan 0.000 0.496 142 E N 0.652 120.830 120.200 -0.037 0.000 2.156 142 E HA 0.271 4.664 4.350 0.072 0.000 0.279 142 E C -1.809 174.782 176.600 -0.016 0.000 0.965 142 E CA -1.824 54.563 56.400 -0.022 0.000 0.789 142 E CB 1.520 31.212 29.700 -0.013 0.000 1.098 142 E HN 0.284 nan 8.360 nan 0.000 0.397 143 P HA -0.264 nan 4.420 nan 0.000 0.214 143 P C 1.041 178.343 177.300 0.002 0.000 1.172 143 P CA 2.250 65.347 63.100 -0.006 0.000 0.925 143 P CB 0.107 31.804 31.700 -0.005 0.000 0.793 144 A N -0.614 122.208 122.820 0.004 0.000 1.971 144 A HA -0.321 4.043 4.320 0.072 0.000 0.222 144 A C 2.139 179.735 177.584 0.019 0.000 1.182 144 A CA 2.520 54.563 52.037 0.009 0.000 0.649 144 A CB -1.247 17.757 19.000 0.007 0.000 0.818 144 A HN 0.231 nan 8.150 nan 0.000 0.458 145 K N -1.084 119.327 120.400 0.018 0.000 2.137 145 K HA 0.183 4.547 4.320 0.072 0.000 0.202 145 K C 1.813 178.444 176.600 0.051 0.000 1.052 145 K CA 0.850 57.156 56.287 0.033 0.000 0.961 145 K CB -0.199 32.311 32.500 0.017 0.000 0.741 145 K HN 0.537 nan 8.250 nan 0.000 0.452 146 I N 1.526 122.109 120.570 0.021 0.000 2.194 146 I HA -0.328 3.885 4.170 0.072 0.000 0.246 146 I C 2.603 178.777 176.117 0.095 0.000 1.093 146 I CA 1.475 62.798 61.300 0.037 0.000 1.355 146 I CB -0.256 37.745 38.000 0.001 0.000 1.046 146 I HN 0.303 nan 8.210 nan 0.000 0.413 147 E N 1.399 121.632 120.200 0.055 0.000 2.051 147 E HA -0.247 4.146 4.350 0.072 0.000 0.192 147 E C 2.291 178.920 176.600 0.047 0.000 0.991 147 E CA 1.366 57.791 56.400 0.041 0.000 0.799 147 E CB -0.061 29.650 29.700 0.019 0.000 0.748 147 E HN 0.469 nan 8.360 nan 0.000 0.449 148 A N 0.689 123.543 122.820 0.056 0.000 1.908 148 A HA -0.186 4.178 4.320 0.072 0.000 0.218 148 A C 2.042 179.663 177.584 0.061 0.000 1.181 148 A CA 1.351 53.416 52.037 0.048 0.000 0.627 148 A CB -1.005 18.024 19.000 0.049 0.000 0.818 148 A HN 0.538 nan 8.150 nan 0.000 0.445 149 F N 0.493 120.408 119.950 -0.060 0.000 2.095 149 F HA -0.230 4.339 4.527 0.070 0.000 0.298 149 F C 2.533 178.281 175.800 -0.087 0.000 1.104 149 F CA 2.083 60.028 58.000 -0.091 0.000 1.232 149 F CB -0.083 38.864 39.000 -0.088 0.000 0.987 149 F HN 0.122 nan 8.300 nan 0.000 0.475 150 R N -0.065 120.458 120.500 0.038 0.000 2.092 150 R HA -0.096 4.287 4.340 0.072 0.000 0.231 150 R C 2.362 178.590 176.300 -0.121 0.000 1.119 150 R CA 1.057 57.119 56.100 -0.063 0.000 0.970 150 R CB -0.702 29.605 30.300 0.011 0.000 0.864 150 R HN 0.378 nan 8.270 nan 0.000 0.440 151 A N 0.122 122.892 122.820 -0.083 0.000 1.968 151 A HA -0.117 4.246 4.320 0.072 0.000 0.217 151 A C 2.150 179.663 177.584 -0.119 0.000 1.169 151 A CA 1.534 53.521 52.037 -0.084 0.000 0.638 151 A CB -0.333 18.638 19.000 -0.048 0.000 0.812 151 A HN 0.263 nan 8.150 nan 0.000 0.446 152 S N -0.498 115.104 115.700 -0.164 0.000 2.377 152 S HA -0.019 4.494 4.470 0.072 0.000 0.223 152 S C 1.933 176.389 174.600 -0.240 0.000 1.030 152 S CA 1.014 59.100 58.200 -0.191 0.000 0.970 152 S CB -0.458 62.617 63.200 -0.208 0.000 0.830 152 S HN 0.497 nan 8.310 nan 0.000 0.473 153 L N 1.187 122.200 121.223 -0.350 0.000 2.042 153 L HA -0.114 4.269 4.340 0.072 0.000 0.210 153 L C 2.638 179.393 176.870 -0.191 0.000 1.076 153 L CA 1.511 56.165 54.840 -0.311 0.000 0.749 153 L CB -0.751 41.083 42.059 -0.374 0.000 0.893 153 L HN 0.313 nan 8.230 nan 0.000 0.432 154 S N -0.532 115.064 115.700 -0.174 0.000 2.419 154 S HA -0.117 4.397 4.470 0.072 0.000 0.233 154 S C 1.777 176.322 174.600 -0.091 0.000 1.016 154 S CA 0.920 59.044 58.200 -0.127 0.000 0.974 154 S CB -0.127 63.004 63.200 -0.116 0.000 0.786 154 S HN 0.329 nan 8.310 nan 0.000 0.492 155 K N 1.246 121.588 120.400 -0.095 0.000 2.442 155 K HA 0.117 4.481 4.320 0.072 0.000 0.198 155 K C 1.489 178.055 176.600 -0.058 0.000 1.042 155 K CA 0.504 56.749 56.287 -0.070 0.000 0.958 155 K CB -0.325 32.133 32.500 -0.070 0.000 0.766 155 K HN 0.431 nan 8.250 nan 0.000 0.474 156 L N -0.368 120.815 121.223 -0.066 0.000 2.492 156 L HA 0.062 4.445 4.340 0.072 0.000 0.223 156 L C 1.228 178.082 176.870 -0.026 0.000 1.132 156 L CA 0.072 54.881 54.840 -0.051 0.000 0.850 156 L CB -0.034 41.985 42.059 -0.066 0.000 0.966 156 L HN 0.062 nan 8.230 nan 0.000 0.454 157 G N -1.644 107.146 108.800 -0.017 0.000 2.727 157 G HA2 0.301 4.305 3.960 0.072 0.000 0.289 157 G HA3 0.301 4.305 3.960 0.072 0.000 0.289 157 G C -0.725 174.178 174.900 0.004 0.000 1.418 157 G CA -0.323 44.778 45.100 0.002 0.000 0.818 157 G HN -0.152 nan 8.290 nan 0.000 0.486 158 D N -1.212 119.195 120.400 0.013 0.000 2.380 158 D HA 0.094 4.778 4.640 0.072 0.000 0.212 158 D C 1.277 177.594 176.300 0.029 0.000 1.021 158 D CA 0.900 54.908 54.000 0.014 0.000 0.884 158 D CB 1.205 42.010 40.800 0.009 0.000 1.001 158 D HN 0.396 nan 8.370 nan 0.000 0.506 159 V N -1.699 118.242 119.914 0.045 0.000 3.046 159 V HA 0.654 4.817 4.120 0.072 0.000 0.316 159 V C -1.182 174.990 176.094 0.129 0.000 1.104 159 V CA -1.108 61.236 62.300 0.072 0.000 1.006 159 V CB 2.241 34.095 31.823 0.052 0.000 1.058 159 V HN 0.028 nan 8.190 nan 0.000 0.440 160 Y N 1.081 121.370 120.300 -0.018 0.000 2.462 160 Y HA 0.828 5.426 4.550 0.080 0.000 0.346 160 Y C -1.136 174.748 175.900 -0.027 0.000 0.976 160 Y CA -1.084 57.000 58.100 -0.026 0.000 1.044 160 Y CB 2.228 40.673 38.460 -0.025 0.000 1.230 160 Y HN 0.628 nan 8.280 nan 0.000 0.455 161 V N 6.049 125.576 119.914 -0.646 0.000 2.483 161 V HA 0.300 4.464 4.120 0.072 0.000 0.297 161 V C -0.825 174.696 176.094 -0.954 0.000 1.027 161 V CA -1.014 60.889 62.300 -0.661 0.000 0.855 161 V CB 1.539 33.158 31.823 -0.341 0.000 0.995 161 V HN 0.789 nan 8.190 nan 0.000 0.424 162 N N 3.105 121.324 118.700 -0.801 0.000 2.439 162 N HA 0.236 5.020 4.740 0.072 0.000 0.249 162 N C -0.391 175.003 175.510 -0.194 0.000 1.003 162 N CA -0.105 52.692 53.050 -0.422 0.000 0.942 162 N CB 1.447 39.835 38.487 -0.165 0.000 1.115 162 N HN 0.650 nan 8.380 nan 0.000 0.505 163 D N 2.120 122.429 120.400 -0.152 0.000 2.670 163 D HA 0.301 4.984 4.640 0.072 0.000 0.255 163 D C -0.511 175.791 176.300 0.003 0.000 1.286 163 D CA -0.122 53.838 54.000 -0.066 0.000 0.830 163 D CB 0.108 40.848 40.800 -0.100 0.000 1.065 163 D HN 0.520 nan 8.370 nan 0.000 0.486 164 A N 0.417 123.254 122.820 0.028 0.000 3.257 164 A HA 0.199 4.563 4.320 0.072 0.000 0.308 164 A C 0.995 178.657 177.584 0.129 0.000 1.175 164 A CA -0.624 51.456 52.037 0.072 0.000 1.018 164 A CB -0.960 18.068 19.000 0.046 0.000 1.088 164 A HN 0.298 nan 8.150 nan 0.000 0.567 165 F N 1.201 121.186 119.950 0.059 0.000 2.111 165 F HA -0.226 4.344 4.527 0.071 0.000 0.300 165 F C 1.987 177.841 175.800 0.090 0.000 1.088 165 F CA 2.496 60.544 58.000 0.079 0.000 1.243 165 F CB -0.060 39.002 39.000 0.103 0.000 0.996 165 F HN 0.404 nan 8.300 nan 0.000 0.483 166 G N -1.729 107.087 108.800 0.028 0.000 2.559 166 G HA2 -0.139 3.864 3.960 0.072 0.000 0.216 166 G HA3 -0.139 3.864 3.960 0.072 0.000 0.216 166 G C 1.330 176.254 174.900 0.041 0.000 1.126 166 G CA 1.202 46.279 45.100 -0.039 0.000 0.778 166 G HN 0.427 nan 8.290 nan 0.000 0.543 167 T N 0.409 114.995 114.554 0.053 0.000 3.040 167 T HA 0.362 4.755 4.350 0.072 0.000 0.250 167 T C 2.434 177.103 174.700 -0.052 0.000 1.058 167 T CA 0.431 62.563 62.100 0.054 0.000 0.988 167 T CB 0.438 69.368 68.868 0.104 0.000 0.993 167 T HN 0.286 nan 8.240 nan 0.000 0.519 168 A N 2.164 124.934 122.820 -0.083 0.000 2.178 168 A HA -0.131 4.233 4.320 0.072 0.000 0.218 168 A C 1.886 179.406 177.584 -0.106 0.000 1.157 168 A CA 1.092 53.062 52.037 -0.112 0.000 0.689 168 A CB -0.668 18.251 19.000 -0.135 0.000 0.787 168 A HN 0.733 nan 8.150 nan 0.000 0.465 169 H N -1.130 117.762 119.070 -0.297 0.000 2.539 169 H HA 0.206 4.805 4.556 0.072 0.000 0.267 169 H C -0.034 175.157 175.328 -0.228 0.000 0.982 169 H CA 0.050 55.956 56.048 -0.237 0.000 1.146 169 H CB -0.145 29.476 29.762 -0.235 0.000 1.382 169 H HN 0.214 nan 8.280 nan 0.000 0.577 170 R N 0.841 120.955 120.500 -0.643 0.000 2.532 170 R HA 0.530 4.913 4.340 0.072 0.000 0.295 170 R C -0.324 175.675 176.300 -0.501 0.000 0.968 170 R CA -0.322 55.333 56.100 -0.742 0.000 0.916 170 R CB 1.536 31.011 30.300 -1.374 0.000 1.124 170 R HN 0.224 nan 8.270 nan 0.000 0.463 171 A N 3.817 126.463 122.820 -0.289 0.000 3.118 171 A HA 0.171 4.534 4.320 0.072 0.000 0.256 171 A C -0.246 177.368 177.584 0.050 0.000 1.667 171 A CA -0.209 51.770 52.037 -0.097 0.000 1.338 171 A CB -0.777 18.197 19.000 -0.044 0.000 1.127 171 A HN 0.674 nan 8.150 nan 0.000 0.634 172 H N -0.407 118.631 119.070 -0.054 0.000 2.488 172 H HA 0.225 4.824 4.556 0.072 0.000 0.347 172 H C 1.130 176.465 175.328 0.012 0.000 1.174 172 H CA -0.628 55.401 56.048 -0.030 0.000 1.307 172 H CB 1.408 31.143 29.762 -0.043 0.000 1.517 172 H HN 0.456 nan 8.280 nan 0.000 0.554 173 S N 0.775 116.588 115.700 0.189 0.000 2.374 173 S HA -0.226 4.287 4.470 0.072 0.000 0.227 173 S C 2.202 176.870 174.600 0.113 0.000 1.037 173 S CA 1.740 60.043 58.200 0.172 0.000 1.024 173 S CB -0.293 63.124 63.200 0.362 0.000 0.861 173 S HN 0.777 nan 8.310 nan 0.000 0.456 174 S N 0.480 116.274 115.700 0.157 0.000 2.481 174 S HA 0.108 4.622 4.470 0.072 0.000 0.231 174 S C 1.656 176.329 174.600 0.120 0.000 0.996 174 S CA 0.523 58.789 58.200 0.110 0.000 0.942 174 S CB -0.213 63.082 63.200 0.158 0.000 0.768 174 S HN 0.227 nan 8.310 nan 0.000 0.520 175 M N 1.552 121.219 119.600 0.110 0.000 2.412 175 M HA 0.202 4.725 4.480 0.072 0.000 0.263 175 M C 2.132 178.450 176.300 0.032 0.000 1.122 175 M CA 1.240 56.600 55.300 0.100 0.000 1.179 175 M CB -0.781 31.839 32.600 0.034 0.000 1.335 175 M HN 0.453 nan 8.290 nan 0.000 0.465 176 V N -4.088 115.822 119.914 -0.006 0.000 3.477 176 V HA 0.473 4.637 4.120 0.072 0.000 0.297 176 V C 1.508 177.557 176.094 -0.075 0.000 1.433 176 V CA 0.787 63.067 62.300 -0.035 0.000 1.052 176 V CB -0.487 31.328 31.823 -0.014 0.000 0.895 176 V HN 0.349 nan 8.190 nan 0.000 0.438 177 G N 0.382 109.127 108.800 -0.091 0.000 2.921 177 G HA2 0.191 4.195 3.960 0.072 0.000 0.213 177 G HA3 0.191 4.195 3.960 0.072 0.000 0.213 177 G C 0.493 175.289 174.900 -0.172 0.000 1.143 177 G CA 0.368 45.415 45.100 -0.088 0.000 0.764 177 G HN 0.374 nan 8.290 nan 0.000 0.542 178 V N 2.333 122.055 119.914 -0.320 0.000 2.381 178 V HA 0.095 4.258 4.120 0.072 0.000 0.257 178 V C -0.009 175.894 176.094 -0.318 0.000 1.057 178 V CA -0.582 61.465 62.300 -0.423 0.000 1.013 178 V CB 0.253 31.584 31.823 -0.820 0.000 1.069 178 V HN 0.279 nan 8.190 nan 0.000 0.484 179 N N 6.544 125.133 118.700 -0.185 0.000 2.602 179 N HA 0.444 5.228 4.740 0.072 0.000 0.238 179 N C -1.011 174.447 175.510 -0.087 0.000 1.084 179 N CA 0.045 53.026 53.050 -0.116 0.000 0.952 179 N CB 0.161 38.601 38.487 -0.079 0.000 1.244 179 N HN 0.650 nan 8.380 nan 0.000 0.512 180 L N 3.688 124.868 121.223 -0.070 0.000 2.434 180 L HA 0.505 4.889 4.340 0.072 0.000 0.260 180 L C -1.388 175.484 176.870 0.003 0.000 0.983 180 L CA -1.852 52.973 54.840 -0.024 0.000 0.820 180 L CB 2.735 44.794 42.059 -0.000 0.000 1.361 180 L HN 0.295 nan 8.230 nan 0.000 0.410 181 P HA -0.117 nan 4.420 nan 0.000 0.218 181 P C -0.356 176.963 177.300 0.032 0.000 1.148 181 P CA 1.213 64.323 63.100 0.017 0.000 0.822 181 P CB 0.401 32.109 31.700 0.014 0.000 0.784 182 Q N -0.083 119.746 119.800 0.049 0.000 2.330 182 Q HA 0.406 4.790 4.340 0.072 0.000 0.269 182 Q C -0.522 175.540 176.000 0.103 0.000 1.022 182 Q CA -0.513 55.326 55.803 0.061 0.000 0.796 182 Q CB 2.483 31.251 28.738 0.050 0.000 1.271 182 Q HN 0.042 nan 8.270 nan 0.000 0.450 183 K N 1.542 122.014 120.400 0.120 0.000 2.507 183 K HA 0.659 5.022 4.320 0.072 0.000 0.253 183 K C -1.148 175.517 176.600 0.108 0.000 0.969 183 K CA -0.403 56.016 56.287 0.221 0.000 0.908 183 K CB 1.797 34.458 32.500 0.268 0.000 1.127 183 K HN 0.562 nan 8.250 nan 0.000 0.437 184 A N 1.826 124.655 122.820 0.015 0.000 2.337 184 A HA 0.733 5.096 4.320 0.072 0.000 0.331 184 A C 0.153 177.679 177.584 -0.097 0.000 1.137 184 A CA -0.685 51.331 52.037 -0.035 0.000 0.807 184 A CB 1.111 20.082 19.000 -0.048 0.000 1.250 184 A HN 0.709 nan 8.150 nan 0.000 0.468 185 G N 0.499 109.268 108.800 -0.051 0.000 2.378 185 G HA2 0.472 4.475 3.960 0.072 0.000 0.255 185 G HA3 0.472 4.475 3.960 0.072 0.000 0.255 185 G C 0.565 175.403 174.900 -0.103 0.000 1.270 185 G CA 0.359 45.427 45.100 -0.054 0.000 0.876 185 G HN 1.100 nan 8.290 nan 0.000 0.521 186 G N 0.431 109.144 108.800 -0.146 0.000 2.611 186 G HA2 0.314 4.317 3.960 0.072 0.000 0.273 186 G HA3 0.314 4.317 3.960 0.072 0.000 0.273 186 G C 0.626 175.489 174.900 -0.061 0.000 1.305 186 G CA -0.521 44.438 45.100 -0.234 0.000 1.010 186 G HN 0.395 nan 8.290 nan 0.000 0.509 187 F N -0.675 119.218 119.950 -0.095 0.000 2.365 187 F HA 0.048 4.600 4.527 0.042 0.000 0.300 187 F C 2.502 178.280 175.800 -0.036 0.000 1.090 187 F CA 0.451 58.400 58.000 -0.085 0.000 1.408 187 F CB -0.575 38.371 39.000 -0.089 0.000 1.060 187 F HN 0.124 nan 8.300 nan 0.000 0.534 188 L N -1.339 119.981 121.223 0.162 0.000 2.131 188 L HA -0.155 4.229 4.340 0.072 0.000 0.206 188 L C 2.397 179.328 176.870 0.102 0.000 1.087 188 L CA 0.787 55.703 54.840 0.127 0.000 0.767 188 L CB -0.492 41.641 42.059 0.122 0.000 0.917 188 L HN 0.125 nan 8.230 nan 0.000 0.441 189 M N 0.315 119.975 119.600 0.100 0.000 2.175 189 M HA -0.178 4.345 4.480 0.072 0.000 0.264 189 M C 2.163 178.495 176.300 0.054 0.000 1.063 189 M CA 1.734 57.098 55.300 0.107 0.000 1.119 189 M CB -0.249 32.415 32.600 0.107 0.000 1.377 189 M HN -0.029 nan 8.290 nan 0.000 0.415 190 K N -0.008 120.425 120.400 0.055 0.000 2.032 190 K HA -0.240 4.123 4.320 0.072 0.000 0.209 190 K C 2.204 178.780 176.600 -0.039 0.000 1.048 190 K CA 1.763 58.062 56.287 0.020 0.000 0.927 190 K CB -0.256 32.276 32.500 0.053 0.000 0.712 190 K HN 0.378 nan 8.250 nan 0.000 0.441 191 K N 0.263 120.642 120.400 -0.034 0.000 2.147 191 K HA -0.154 4.209 4.320 0.072 0.000 0.205 191 K C 1.770 178.230 176.600 -0.235 0.000 1.049 191 K CA 1.454 57.689 56.287 -0.087 0.000 0.936 191 K CB 0.143 32.638 32.500 -0.009 0.000 0.722 191 K HN 0.227 nan 8.250 nan 0.000 0.446 192 E N 0.624 120.711 120.200 -0.189 0.000 2.072 192 E HA -0.147 4.247 4.350 0.072 0.000 0.190 192 E C 2.161 178.723 176.600 -0.064 0.000 0.982 192 E CA 0.839 57.100 56.400 -0.232 0.000 0.803 192 E CB -0.100 29.255 29.700 -0.576 0.000 0.755 192 E HN 0.346 nan 8.360 nan 0.000 0.453 193 L N 1.017 122.218 121.223 -0.037 0.000 2.056 193 L HA -0.162 4.222 4.340 0.072 0.000 0.207 193 L C 2.140 178.996 176.870 -0.022 0.000 1.078 193 L CA 1.075 55.935 54.840 0.033 0.000 0.749 193 L CB -0.617 41.468 42.059 0.044 0.000 0.901 193 L HN 0.134 nan 8.230 nan 0.000 0.433 194 N N -0.865 117.765 118.700 -0.115 0.000 2.069 194 N HA -0.221 4.563 4.740 0.072 0.000 0.191 194 N C 1.914 177.240 175.510 -0.307 0.000 1.031 194 N CA 1.381 54.298 53.050 -0.222 0.000 0.852 194 N CB -0.171 38.134 38.487 -0.304 0.000 1.018 194 N HN 0.234 nan 8.380 nan 0.000 0.423 195 Y N 0.159 120.261 120.300 -0.330 0.000 2.153 195 Y HA -0.075 4.517 4.550 0.070 0.000 0.289 195 Y C 1.998 177.697 175.900 -0.334 0.000 1.127 195 Y CA 1.114 58.965 58.100 -0.416 0.000 1.131 195 Y CB -0.382 37.647 38.460 -0.718 0.000 0.995 195 Y HN -0.012 nan 8.280 nan 0.000 0.505 196 F N -0.627 119.345 119.950 0.036 0.000 2.126 196 F HA -0.291 4.276 4.527 0.066 0.000 0.299 196 F C 2.484 178.283 175.800 -0.002 0.000 1.096 196 F CA 0.836 58.856 58.000 0.034 0.000 1.255 196 F CB -0.726 38.301 39.000 0.044 0.000 0.997 196 F HN 0.038 nan 8.300 nan 0.000 0.479 197 A N 0.091 122.987 122.820 0.127 0.000 1.865 197 A HA -0.253 4.111 4.320 0.072 0.000 0.217 197 A C 2.315 179.889 177.584 -0.017 0.000 1.191 197 A CA 1.778 53.841 52.037 0.044 0.000 0.623 197 A CB -0.694 18.308 19.000 0.004 0.000 0.826 197 A HN 0.131 nan 8.150 nan 0.000 0.444 198 K N 0.003 120.353 120.400 -0.083 0.000 2.015 198 K HA -0.193 4.170 4.320 0.072 0.000 0.216 198 K C 2.218 178.728 176.600 -0.149 0.000 1.052 198 K CA 2.002 58.211 56.287 -0.130 0.000 0.937 198 K CB -0.992 31.394 32.500 -0.190 0.000 0.719 198 K HN 0.410 nan 8.250 nan 0.000 0.446 199 A N 0.893 123.622 122.820 -0.151 0.000 1.908 199 A HA -0.142 4.222 4.320 0.072 0.000 0.218 199 A C 2.435 179.920 177.584 -0.166 0.000 1.181 199 A CA 1.688 53.557 52.037 -0.280 0.000 0.627 199 A CB -0.490 18.449 19.000 -0.102 0.000 0.818 199 A HN 0.348 nan 8.150 nan 0.000 0.445 200 L N -1.671 119.572 121.223 0.033 0.000 2.307 200 L HA -0.023 4.361 4.340 0.072 0.000 0.211 200 L C 2.375 179.280 176.870 0.058 0.000 1.099 200 L CA 0.912 55.816 54.840 0.107 0.000 0.816 200 L CB -0.296 41.847 42.059 0.139 0.000 0.952 200 L HN 0.475 nan 8.230 nan 0.000 0.455 201 E N -0.172 120.034 120.200 0.009 0.000 2.110 201 E HA 0.027 4.421 4.350 0.072 0.000 0.193 201 E C 0.569 177.157 176.600 -0.020 0.000 0.950 201 E CA 0.821 57.222 56.400 0.002 0.000 0.840 201 E CB 0.391 30.087 29.700 -0.006 0.000 0.809 201 E HN 0.278 nan 8.360 nan 0.000 0.465 202 S N 1.407 117.072 115.700 -0.059 0.000 2.407 202 S HA 0.285 4.799 4.470 0.072 0.000 0.166 202 S C -2.696 171.830 174.600 -0.123 0.000 1.445 202 S CA -1.284 56.875 58.200 -0.068 0.000 1.260 202 S CB 0.557 63.724 63.200 -0.055 0.000 1.401 202 S HN -0.063 nan 8.310 nan 0.000 0.379 203 P HA 0.096 nan 4.420 nan 0.000 0.267 203 P C 0.039 177.235 177.300 -0.174 0.000 1.200 203 P CA 0.313 63.211 63.100 -0.338 0.000 0.772 203 P CB 0.590 31.898 31.700 -0.653 0.000 0.855 204 E N 2.653 122.761 120.200 -0.154 0.000 2.409 204 E HA 0.126 4.519 4.350 0.072 0.000 0.257 204 E C 0.387 176.977 176.600 -0.016 0.000 1.150 204 E CA 0.239 56.599 56.400 -0.067 0.000 0.942 204 E CB 0.615 30.284 29.700 -0.053 0.000 0.979 204 E HN 0.421 nan 8.360 nan 0.000 0.447 205 R N 1.203 121.714 120.500 0.018 0.000 2.686 205 R HA 0.395 4.778 4.340 0.072 0.000 0.283 205 R C -2.480 173.846 176.300 0.044 0.000 0.978 205 R CA -1.968 54.166 56.100 0.057 0.000 0.897 205 R CB 1.637 31.972 30.300 0.058 0.000 1.192 205 R HN 0.260 nan 8.270 nan 0.000 0.457 206 P HA 0.051 nan 4.420 nan 0.000 0.271 206 P C -1.105 176.294 177.300 0.165 0.000 1.216 206 P CA -0.051 63.100 63.100 0.085 0.000 0.776 206 P CB 0.433 32.161 31.700 0.047 0.000 0.881 207 F N 4.204 124.148 119.950 -0.009 0.000 2.385 207 F HA 0.433 5.003 4.527 0.071 0.000 0.360 207 F C -0.668 175.122 175.800 -0.018 0.000 1.122 207 F CA -1.368 56.628 58.000 -0.006 0.000 1.090 207 F CB 0.567 39.570 39.000 0.005 0.000 1.150 207 F HN 0.107 nan 8.300 nan 0.000 0.472 208 L N 7.304 128.591 121.223 0.106 0.000 2.296 208 L HA 0.721 5.105 4.340 0.072 0.000 0.286 208 L C -0.920 175.800 176.870 -0.251 0.000 1.023 208 L CA -0.246 54.515 54.840 -0.132 0.000 0.812 208 L CB 1.228 43.245 42.059 -0.069 0.000 1.223 208 L HN 0.598 nan 8.230 nan 0.000 0.421 209 A N 6.425 129.020 122.820 -0.376 0.000 2.276 209 A HA 0.707 5.070 4.320 0.072 0.000 0.316 209 A C -0.529 176.909 177.584 -0.244 0.000 1.229 209 A CA -0.450 51.417 52.037 -0.285 0.000 0.851 209 A CB 0.201 19.005 19.000 -0.326 0.000 1.165 209 A HN 0.733 nan 8.150 nan 0.000 0.513 210 I N 3.570 124.012 120.570 -0.214 0.000 2.328 210 I HA 0.278 4.491 4.170 0.072 0.000 0.287 210 I C -0.809 175.209 176.117 -0.165 0.000 1.012 210 I CA 0.011 61.087 61.300 -0.374 0.000 1.195 210 I CB 0.947 38.456 38.000 -0.818 0.000 1.350 210 I HN 0.468 nan 8.210 nan 0.000 0.464 211 L N 6.479 127.599 121.223 -0.172 0.000 2.319 211 L HA 0.719 5.103 4.340 0.072 0.000 0.281 211 L C 0.479 177.315 176.870 -0.056 0.000 1.005 211 L CA -0.330 54.478 54.840 -0.053 0.000 0.828 211 L CB 1.545 43.560 42.059 -0.072 0.000 1.227 211 L HN 0.668 nan 8.230 nan 0.000 0.415 212 G N 0.936 109.765 108.800 0.049 0.000 3.212 212 G HA2 0.871 4.874 3.960 0.072 0.000 0.188 212 G HA3 0.871 4.874 3.960 0.072 0.000 0.188 212 G C -0.180 174.753 174.900 0.054 0.000 1.254 212 G CA -0.322 44.809 45.100 0.052 0.000 0.957 212 G HN 0.938 nan 8.290 nan 0.000 0.596 213 G N -2.084 106.758 108.800 0.071 0.000 2.447 213 G HA2 0.412 4.415 3.960 0.072 0.000 0.220 213 G HA3 0.412 4.415 3.960 0.072 0.000 0.220 213 G C 0.732 175.681 174.900 0.082 0.000 1.261 213 G CA 0.804 45.944 45.100 0.067 0.000 1.000 213 G HN 1.767 nan 8.290 nan 0.000 0.515 214 A N -0.541 122.319 122.820 0.066 0.000 1.909 214 A HA 0.528 4.891 4.320 0.072 0.000 0.209 214 A C 1.142 178.758 177.584 0.054 0.000 1.247 214 A CA 2.012 54.087 52.037 0.062 0.000 0.660 214 A CB -0.096 18.923 19.000 0.032 0.000 0.910 214 A HN 1.198 nan 8.150 nan 0.000 0.465 215 K N 0.443 120.864 120.400 0.035 0.000 2.206 215 K HA 0.527 4.890 4.320 0.072 0.000 0.264 215 K C 0.214 176.831 176.600 0.029 0.000 0.967 215 K CA -0.405 55.893 56.287 0.019 0.000 0.844 215 K CB 2.061 34.561 32.500 0.000 0.000 1.099 215 K HN -0.049 nan 8.250 nan 0.000 0.441 216 V N 2.051 121.979 119.914 0.024 0.000 2.379 216 V HA -0.222 3.941 4.120 0.072 0.000 0.245 216 V C 2.452 178.552 176.094 0.009 0.000 1.044 216 V CA 2.276 64.604 62.300 0.047 0.000 1.036 216 V CB -0.813 31.030 31.823 0.033 0.000 0.664 216 V HN 0.948 nan 8.190 nan 0.000 0.453 217 A N 1.638 124.442 122.820 -0.027 0.000 1.892 217 A HA -0.264 4.099 4.320 0.072 0.000 0.218 217 A C 1.832 179.408 177.584 -0.014 0.000 1.188 217 A CA 2.164 54.181 52.037 -0.034 0.000 0.631 217 A CB -0.663 18.310 19.000 -0.046 0.000 0.822 217 A HN 0.726 nan 8.150 nan 0.000 0.447 218 D N -1.316 119.081 120.400 -0.005 0.000 2.325 218 D HA 0.048 4.731 4.640 0.072 0.000 0.225 218 D C 0.838 177.143 176.300 0.009 0.000 1.096 218 D CA 0.310 54.310 54.000 0.001 0.000 0.844 218 D CB -0.090 40.711 40.800 0.002 0.000 0.925 218 D HN 0.450 nan 8.370 nan 0.000 0.513 219 K N 0.164 120.575 120.400 0.018 0.000 2.414 219 K HA 0.165 4.528 4.320 0.072 0.000 0.204 219 K C 0.894 177.514 176.600 0.034 0.000 1.026 219 K CA -0.419 55.884 56.287 0.027 0.000 1.108 219 K CB 0.760 33.282 32.500 0.038 0.000 0.855 219 K HN 0.004 nan 8.250 nan 0.000 0.517 220 I N 1.226 121.810 120.570 0.023 0.000 2.252 220 I HA -0.207 4.007 4.170 0.072 0.000 0.245 220 I C 2.403 178.531 176.117 0.019 0.000 1.102 220 I CA 1.590 62.903 61.300 0.022 0.000 1.385 220 I CB -0.789 37.212 38.000 0.001 0.000 1.064 220 I HN 0.186 nan 8.210 nan 0.000 0.414 221 Q N 0.932 120.739 119.800 0.012 0.000 2.172 221 Q HA -0.140 4.243 4.340 0.072 0.000 0.200 221 Q C 2.062 178.071 176.000 0.014 0.000 0.964 221 Q CA 1.227 57.037 55.803 0.011 0.000 0.855 221 Q CB -0.586 28.156 28.738 0.007 0.000 0.918 221 Q HN 0.434 nan 8.270 nan 0.000 0.444 222 L N -0.271 120.962 121.223 0.015 0.000 1.994 222 L HA -0.077 4.307 4.340 0.072 0.000 0.208 222 L C 2.026 178.903 176.870 0.013 0.000 1.071 222 L CA 1.732 56.580 54.840 0.015 0.000 0.745 222 L CB -0.567 41.501 42.059 0.015 0.000 0.892 222 L HN 0.301 nan 8.230 nan 0.000 0.431 223 I N -0.294 120.287 120.570 0.019 0.000 2.163 223 I HA -0.289 3.924 4.170 0.072 0.000 0.240 223 I C 2.327 178.452 176.117 0.014 0.000 1.081 223 I CA 1.511 62.821 61.300 0.017 0.000 1.353 223 I CB -0.624 37.412 38.000 0.060 0.000 1.054 223 I HN 0.402 nan 8.210 nan 0.000 0.407 224 N N 1.473 120.185 118.700 0.021 0.000 2.037 224 N HA -0.286 4.497 4.740 0.072 0.000 0.196 224 N C 1.632 177.149 175.510 0.012 0.000 1.034 224 N CA 2.143 55.203 53.050 0.016 0.000 0.861 224 N CB -0.363 38.133 38.487 0.015 0.000 1.039 224 N HN 0.235 nan 8.380 nan 0.000 0.427 225 N N -0.751 117.958 118.700 0.014 0.000 2.188 225 N HA -0.042 4.742 4.740 0.072 0.000 0.184 225 N C 1.519 177.041 175.510 0.020 0.000 1.018 225 N CA 1.089 54.152 53.050 0.021 0.000 0.858 225 N CB -0.089 38.414 38.487 0.028 0.000 0.989 225 N HN 0.219 nan 8.380 nan 0.000 0.426 226 M N -0.005 119.595 119.600 0.001 0.000 2.229 226 M HA -0.017 4.506 4.480 0.072 0.000 0.264 226 M C 1.744 178.003 176.300 -0.069 0.000 1.063 226 M CA 0.793 56.070 55.300 -0.038 0.000 1.114 226 M CB -0.807 31.748 32.600 -0.075 0.000 1.387 226 M HN 0.251 nan 8.290 nan 0.000 0.420 227 L N -0.250 120.948 121.223 -0.041 0.000 2.265 227 L HA -0.203 4.181 4.340 0.072 0.000 0.215 227 L C 1.608 178.470 176.870 -0.013 0.000 1.117 227 L CA 0.669 55.488 54.840 -0.034 0.000 0.782 227 L CB -0.590 41.462 42.059 -0.011 0.000 0.914 227 L HN 0.246 nan 8.230 nan 0.000 0.441 228 D N 0.014 120.416 120.400 0.005 0.000 2.347 228 D HA -0.077 4.606 4.640 0.072 0.000 0.215 228 D C 1.773 178.098 176.300 0.041 0.000 0.976 228 D CA 0.930 54.944 54.000 0.023 0.000 0.884 228 D CB 0.380 41.199 40.800 0.031 0.000 0.915 228 D HN 0.433 nan 8.370 nan 0.000 0.526 229 K N -0.320 120.104 120.400 0.038 0.000 2.493 229 K HA 0.101 4.464 4.320 0.072 0.000 0.201 229 K C 0.934 177.593 176.600 0.098 0.000 1.355 229 K CA 0.039 56.396 56.287 0.117 0.000 0.953 229 K CB 1.201 33.828 32.500 0.211 0.000 1.316 229 K HN -0.042 nan 8.250 nan 0.000 0.522 230 V N 0.089 119.916 119.914 -0.146 0.000 3.214 230 V HA 0.216 4.380 4.120 0.072 0.000 0.306 230 V C 0.175 176.202 176.094 -0.111 0.000 1.078 230 V CA -0.272 61.825 62.300 -0.337 0.000 1.077 230 V CB 1.167 32.638 31.823 -0.587 0.000 1.121 230 V HN 0.160 nan 8.190 nan 0.000 0.468 231 N N -0.421 118.227 118.700 -0.087 0.000 2.348 231 N HA 0.256 5.039 4.740 0.072 0.000 0.183 231 N C -0.206 175.265 175.510 -0.066 0.000 1.094 231 N CA 0.074 53.104 53.050 -0.034 0.000 0.885 231 N CB 0.454 38.952 38.487 0.018 0.000 1.065 231 N HN 0.816 nan 8.380 nan 0.000 0.472 232 E N 0.318 120.448 120.200 -0.118 0.000 2.366 232 E HA 0.365 4.758 4.350 0.072 0.000 0.278 232 E C -1.488 175.000 176.600 -0.187 0.000 0.923 232 E CA -0.523 55.803 56.400 -0.123 0.000 0.761 232 E CB 2.870 32.511 29.700 -0.098 0.000 1.231 232 E HN -0.059 nan 8.360 nan 0.000 0.443 233 M N 3.240 122.733 119.600 -0.178 0.000 2.224 233 M HA 0.420 4.943 4.480 0.072 0.000 0.281 233 M C -1.906 174.251 176.300 -0.239 0.000 1.025 233 M CA -0.518 54.651 55.300 -0.218 0.000 0.954 233 M CB 1.339 33.825 32.600 -0.190 0.000 1.639 233 M HN 0.534 nan 8.290 nan 0.000 0.461 234 I N 5.565 125.940 120.570 -0.325 0.000 2.352 234 I HA 0.263 4.476 4.170 0.072 0.000 0.290 234 I C -0.399 175.485 176.117 -0.389 0.000 1.036 234 I CA -0.510 60.531 61.300 -0.431 0.000 1.336 234 I CB 0.902 38.452 38.000 -0.750 0.000 1.407 234 I HN 0.506 nan 8.210 nan 0.000 0.497 235 I N 6.292 126.652 120.570 -0.350 0.000 2.312 235 I HA 0.482 4.695 4.170 0.072 0.000 0.290 235 I C 0.655 176.617 176.117 -0.259 0.000 1.008 235 I CA 0.081 61.159 61.300 -0.371 0.000 1.226 235 I CB 0.454 38.081 38.000 -0.621 0.000 1.371 235 I HN 0.649 nan 8.210 nan 0.000 0.468 236 G N 2.939 111.627 108.800 -0.187 0.000 3.086 236 G HA2 0.739 4.743 3.960 0.072 0.000 0.282 236 G HA3 0.739 4.743 3.960 0.072 0.000 0.282 236 G C -0.133 174.768 174.900 0.002 0.000 1.343 236 G CA -0.212 44.860 45.100 -0.047 0.000 0.895 236 G HN 0.936 nan 8.290 nan 0.000 0.557 237 G N -1.292 107.567 108.800 0.097 0.000 2.645 237 G HA2 0.251 4.255 3.960 0.072 0.000 0.239 237 G HA3 0.251 4.255 3.960 0.072 0.000 0.239 237 G C 1.340 176.348 174.900 0.181 0.000 1.331 237 G CA 0.628 45.823 45.100 0.157 0.000 0.890 237 G HN 1.948 nan 8.290 nan 0.000 0.572 238 G N -0.721 108.217 108.800 0.230 0.000 2.470 238 G HA2 -0.005 3.998 3.960 0.072 0.000 0.220 238 G HA3 -0.005 3.998 3.960 0.072 0.000 0.220 238 G C 1.807 176.875 174.900 0.279 0.000 1.121 238 G CA 1.938 47.236 45.100 0.331 0.000 0.766 238 G HN 0.885 nan 8.290 nan 0.000 0.553 239 M N 0.829 120.510 119.600 0.136 0.000 2.108 239 M HA 0.019 4.543 4.480 0.072 0.000 0.261 239 M C 2.803 179.178 176.300 0.125 0.000 1.066 239 M CA 1.709 57.083 55.300 0.124 0.000 1.107 239 M CB -0.093 32.534 32.600 0.045 0.000 1.356 239 M HN 0.267 nan 8.290 nan 0.000 0.406 240 A N -0.237 122.526 122.820 -0.095 0.000 2.024 240 A HA -0.183 4.180 4.320 0.072 0.000 0.220 240 A C 1.715 179.204 177.584 -0.159 0.000 1.164 240 A CA 1.573 53.480 52.037 -0.217 0.000 0.643 240 A CB -1.270 17.530 19.000 -0.334 0.000 0.806 240 A HN 0.627 nan 8.150 nan 0.000 0.451 241 F N -0.074 119.972 119.950 0.160 0.000 2.325 241 F HA -0.073 4.497 4.527 0.072 0.000 0.299 241 F C 2.610 178.560 175.800 0.251 0.000 1.090 241 F CA 1.436 59.516 58.000 0.133 0.000 1.392 241 F CB -0.714 38.312 39.000 0.044 0.000 1.053 241 F HN 0.095 nan 8.300 nan 0.000 0.521 242 T N 0.022 114.812 114.554 0.394 0.000 2.812 242 T HA -0.126 4.267 4.350 0.072 0.000 0.264 242 T C 1.750 176.597 174.700 0.246 0.000 1.042 242 T CA 1.229 63.504 62.100 0.291 0.000 1.140 242 T CB -0.539 68.318 68.868 -0.018 0.000 0.870 242 T HN 0.103 nan 8.240 nan 0.000 0.445 243 F N 1.050 121.044 119.950 0.074 0.000 2.102 243 F HA 0.010 4.581 4.527 0.073 0.000 0.298 243 F C 2.162 178.010 175.800 0.081 0.000 1.105 243 F CA 0.926 58.959 58.000 0.055 0.000 1.239 243 F CB -0.388 38.622 39.000 0.017 0.000 0.991 243 F HN 0.063 nan 8.300 nan 0.000 0.474 244 L N -0.210 121.191 121.223 0.295 0.000 2.109 244 L HA -0.188 4.196 4.340 0.072 0.000 0.207 244 L C 2.405 179.385 176.870 0.183 0.000 1.086 244 L CA 1.196 56.164 54.840 0.213 0.000 0.760 244 L CB -0.605 41.572 42.059 0.196 0.000 0.910 244 L HN 0.081 nan 8.230 nan 0.000 0.437 245 K N 0.216 120.742 120.400 0.210 0.000 2.074 245 K HA -0.181 4.183 4.320 0.072 0.000 0.209 245 K C 1.911 178.587 176.600 0.128 0.000 1.048 245 K CA 1.625 58.004 56.287 0.153 0.000 0.926 245 K CB 0.009 32.605 32.500 0.161 0.000 0.713 245 K HN 0.070 nan 8.250 nan 0.000 0.444 246 V N 0.917 120.923 119.914 0.153 0.000 2.488 246 V HA -0.145 4.018 4.120 0.072 0.000 0.246 246 V C 2.118 178.251 176.094 0.065 0.000 1.046 246 V CA 1.316 63.673 62.300 0.095 0.000 1.053 246 V CB -0.194 31.655 31.823 0.044 0.000 0.679 246 V HN 0.309 nan 8.190 nan 0.000 0.458 247 L N -0.013 121.260 121.223 0.083 0.000 2.307 247 L HA 0.110 4.493 4.340 0.072 0.000 0.211 247 L C 1.373 178.286 176.870 0.072 0.000 1.099 247 L CA 0.887 55.773 54.840 0.076 0.000 0.816 247 L CB -0.119 42.007 42.059 0.111 0.000 0.952 247 L HN 0.385 nan 8.230 nan 0.000 0.455 248 N N -0.689 118.060 118.700 0.082 0.000 2.118 248 N HA 0.070 4.853 4.740 0.072 0.000 0.226 248 N C -0.326 175.222 175.510 0.064 0.000 1.305 248 N CA -0.070 53.024 53.050 0.074 0.000 0.890 248 N CB 0.296 38.839 38.487 0.093 0.000 1.118 248 N HN 0.061 nan 8.380 nan 0.000 0.511 249 N N 0.469 119.204 118.700 0.059 0.000 2.721 249 N HA -0.222 4.561 4.740 0.072 0.000 0.249 249 N C -0.390 175.146 175.510 0.043 0.000 1.072 249 N CA 0.245 53.319 53.050 0.040 0.000 0.710 249 N CB -0.914 37.588 38.487 0.025 0.000 0.993 249 N HN 0.369 nan 8.380 nan 0.000 0.547 250 M N 1.321 120.963 119.600 0.069 0.000 2.239 250 M HA 0.024 4.547 4.480 0.072 0.000 0.348 250 M C -0.003 176.323 176.300 0.043 0.000 1.239 250 M CA 0.455 55.803 55.300 0.079 0.000 1.114 250 M CB 0.433 33.112 32.600 0.131 0.000 1.641 250 M HN 0.061 nan 8.290 nan 0.000 0.453 251 E N 5.212 125.430 120.200 0.029 0.000 2.299 251 E HA 0.083 4.477 4.350 0.072 0.000 0.272 251 E C 0.549 177.145 176.600 -0.006 0.000 1.043 251 E CA -0.058 56.340 56.400 -0.004 0.000 0.895 251 E CB 0.300 29.999 29.700 -0.002 0.000 1.011 251 E HN 0.706 nan 8.360 nan 0.000 0.432 252 I N 0.064 120.609 120.570 -0.041 0.000 4.018 252 I HA 0.353 4.566 4.170 0.072 0.000 0.337 252 I C 1.086 177.127 176.117 -0.126 0.000 1.327 252 I CA -0.108 61.146 61.300 -0.077 0.000 1.100 252 I CB 0.058 38.051 38.000 -0.011 0.000 1.025 252 I HN 0.665 nan 8.210 nan 0.000 0.396 253 G N 2.876 111.634 108.800 -0.070 0.000 2.591 253 G HA2 -0.409 3.595 3.960 0.072 0.000 0.298 253 G HA3 -0.409 3.595 3.960 0.072 0.000 0.298 253 G C 0.713 175.575 174.900 -0.064 0.000 1.195 253 G CA 1.037 46.115 45.100 -0.036 0.000 0.989 253 G HN 0.672 nan 8.290 nan 0.000 0.551 254 T N -1.670 112.846 114.554 -0.064 0.000 3.176 254 T HA 0.608 5.001 4.350 0.072 0.000 0.263 254 T C 0.913 175.537 174.700 -0.127 0.000 1.021 254 T CA 0.982 63.037 62.100 -0.075 0.000 0.905 254 T CB 0.212 69.046 68.868 -0.056 0.000 1.057 254 T HN 0.811 nan 8.240 nan 0.000 0.558 255 S N 1.879 117.449 115.700 -0.217 0.000 2.566 255 S HA 0.266 4.779 4.470 0.072 0.000 0.280 255 S C 0.603 175.112 174.600 -0.152 0.000 1.343 255 S CA -0.558 57.421 58.200 -0.368 0.000 1.036 255 S CB 0.092 62.798 63.200 -0.824 0.000 0.866 255 S HN 0.492 nan 8.310 nan 0.000 0.526 256 L N 2.725 123.885 121.223 -0.106 0.000 2.559 256 L HA 0.123 4.506 4.340 0.072 0.000 0.282 256 L C -0.240 176.739 176.870 0.182 0.000 1.232 256 L CA 0.478 55.330 54.840 0.020 0.000 0.885 256 L CB -0.261 41.812 42.059 0.022 0.000 1.131 256 L HN 0.533 nan 8.230 nan 0.000 0.498 257 F N 2.992 122.941 119.950 -0.001 0.000 2.561 257 F HA 0.340 4.910 4.527 0.073 0.000 0.313 257 F C -0.623 175.185 175.800 0.013 0.000 1.126 257 F CA -0.944 57.072 58.000 0.027 0.000 0.918 257 F CB 1.617 40.624 39.000 0.011 0.000 1.199 257 F HN 0.328 nan 8.300 nan 0.000 0.444 258 D N 4.888 124.786 120.400 -0.838 0.000 2.441 258 D HA 0.128 4.811 4.640 0.072 0.000 0.231 258 D C 0.644 176.422 176.300 -0.870 0.000 1.073 258 D CA 0.067 53.714 54.000 -0.588 0.000 0.850 258 D CB 1.321 41.911 40.800 -0.350 0.000 1.062 258 D HN 0.880 nan 8.370 nan 0.000 0.524 259 E N 2.795 122.725 120.200 -0.449 0.000 2.106 259 E HA -0.170 4.224 4.350 0.072 0.000 0.192 259 E C 1.173 177.686 176.600 -0.145 0.000 0.984 259 E CA 0.779 57.080 56.400 -0.164 0.000 0.806 259 E CB 0.391 30.142 29.700 0.085 0.000 0.750 259 E HN 0.587 nan 8.360 nan 0.000 0.458 260 E N -0.557 119.557 120.200 -0.144 0.000 2.046 260 E HA -0.120 4.273 4.350 0.072 0.000 0.190 260 E C 2.034 178.549 176.600 -0.142 0.000 0.982 260 E CA 0.952 57.288 56.400 -0.107 0.000 0.800 260 E CB -0.226 29.427 29.700 -0.078 0.000 0.756 260 E HN 0.356 nan 8.360 nan 0.000 0.449 261 G N 0.828 109.510 108.800 -0.197 0.000 2.442 261 G HA2 -0.284 3.719 3.960 0.072 0.000 0.219 261 G HA3 -0.284 3.719 3.960 0.072 0.000 0.219 261 G C 1.637 176.382 174.900 -0.259 0.000 1.141 261 G CA 0.969 45.944 45.100 -0.209 0.000 0.763 261 G HN 0.398 nan 8.290 nan 0.000 0.554 262 A N 0.778 123.410 122.820 -0.313 0.000 1.986 262 A HA -0.074 4.289 4.320 0.072 0.000 0.220 262 A C 2.231 179.737 177.584 -0.130 0.000 1.171 262 A CA 1.901 53.807 52.037 -0.217 0.000 0.640 262 A CB -0.320 18.627 19.000 -0.089 0.000 0.811 262 A HN 0.404 nan 8.150 nan 0.000 0.451 263 K N -0.870 119.466 120.400 -0.105 0.000 2.486 263 K HA 0.023 4.387 4.320 0.072 0.000 0.194 263 K C 0.955 177.504 176.600 -0.084 0.000 1.033 263 K CA 1.119 57.365 56.287 -0.067 0.000 1.004 263 K CB -0.078 32.395 32.500 -0.045 0.000 0.798 263 K HN 0.763 nan 8.250 nan 0.000 0.495 264 I N -4.682 115.812 120.570 -0.127 0.000 4.227 264 I HA 0.037 4.251 4.170 0.072 0.000 0.334 264 I C 1.380 177.389 176.117 -0.181 0.000 1.341 264 I CA -0.020 61.207 61.300 -0.121 0.000 1.123 264 I CB -0.215 37.730 38.000 -0.091 0.000 1.097 264 I HN -0.322 nan 8.210 nan 0.000 0.399 265 V N 1.852 121.582 119.914 -0.306 0.000 2.277 265 V HA -0.380 3.783 4.120 0.072 0.000 0.253 265 V C 2.631 178.589 176.094 -0.226 0.000 1.067 265 V CA 2.645 64.655 62.300 -0.484 0.000 1.047 265 V CB -0.920 30.526 31.823 -0.628 0.000 0.649 265 V HN 0.501 nan 8.190 nan 0.000 0.447 266 K N -0.713 119.610 120.400 -0.129 0.000 2.155 266 K HA -0.115 4.248 4.320 0.072 0.000 0.203 266 K C 1.846 178.426 176.600 -0.033 0.000 1.052 266 K CA 1.228 57.483 56.287 -0.054 0.000 0.948 266 K CB -0.295 32.184 32.500 -0.034 0.000 0.728 266 K HN 0.500 nan 8.250 nan 0.000 0.448 267 D N 1.444 121.817 120.400 -0.044 0.000 2.126 267 D HA -0.206 4.477 4.640 0.072 0.000 0.190 267 D C 1.904 178.197 176.300 -0.011 0.000 1.001 267 D CA 1.328 55.312 54.000 -0.027 0.000 0.841 267 D CB -0.374 40.406 40.800 -0.033 0.000 0.949 267 D HN 0.132 nan 8.370 nan 0.000 0.446 268 L N -0.022 121.194 121.223 -0.013 0.000 2.056 268 L HA -0.128 4.256 4.340 0.072 0.000 0.207 268 L C 2.563 179.470 176.870 0.061 0.000 1.078 268 L CA 0.777 55.639 54.840 0.037 0.000 0.749 268 L CB -0.376 41.738 42.059 0.092 0.000 0.901 268 L HN 0.007 nan 8.230 nan 0.000 0.433 269 M N -0.913 118.726 119.600 0.065 0.000 2.229 269 M HA -0.144 4.379 4.480 0.072 0.000 0.264 269 M C 2.569 178.893 176.300 0.039 0.000 1.063 269 M CA 1.289 56.635 55.300 0.075 0.000 1.114 269 M CB -1.246 31.401 32.600 0.079 0.000 1.387 269 M HN 0.206 nan 8.290 nan 0.000 0.420 270 S N 0.397 116.110 115.700 0.023 0.000 2.382 270 S HA -0.164 4.349 4.470 0.072 0.000 0.228 270 S C 1.981 176.589 174.600 0.014 0.000 1.027 270 S CA 1.514 59.723 58.200 0.014 0.000 0.991 270 S CB -0.023 63.180 63.200 0.006 0.000 0.823 270 S HN 0.490 nan 8.310 nan 0.000 0.469 271 K N 0.651 121.060 120.400 0.016 0.000 2.062 271 K HA 0.058 4.421 4.320 0.072 0.000 0.205 271 K C 2.167 178.774 176.600 0.013 0.000 1.051 271 K CA 1.123 57.418 56.287 0.013 0.000 0.941 271 K CB -0.533 31.976 32.500 0.014 0.000 0.719 271 K HN 0.311 nan 8.250 nan 0.000 0.440 272 A N 1.494 124.324 122.820 0.017 0.000 1.892 272 A HA -0.270 4.094 4.320 0.072 0.000 0.218 272 A C 2.083 179.671 177.584 0.007 0.000 1.188 272 A CA 2.039 54.082 52.037 0.010 0.000 0.631 272 A CB -0.772 18.238 19.000 0.018 0.000 0.822 272 A HN 0.621 nan 8.150 nan 0.000 0.447 273 E N -0.235 119.973 120.200 0.013 0.000 2.085 273 E HA -0.225 4.168 4.350 0.072 0.000 0.194 273 E C 1.982 178.587 176.600 0.008 0.000 0.994 273 E CA 1.490 57.896 56.400 0.010 0.000 0.801 273 E CB -0.104 29.604 29.700 0.013 0.000 0.743 273 E HN 0.641 nan 8.360 nan 0.000 0.453 274 K N -0.007 120.398 120.400 0.008 0.000 2.147 274 K HA -0.092 4.271 4.320 0.072 0.000 0.205 274 K C 1.579 178.183 176.600 0.007 0.000 1.049 274 K CA 1.171 57.462 56.287 0.007 0.000 0.936 274 K CB 0.012 32.517 32.500 0.007 0.000 0.722 274 K HN 0.065 nan 8.250 nan 0.000 0.446 275 N N -0.617 118.086 118.700 0.006 0.000 2.353 275 N HA 0.024 4.808 4.740 0.072 0.000 0.185 275 N C 0.610 176.122 175.510 0.003 0.000 1.098 275 N CA 0.855 53.908 53.050 0.005 0.000 0.872 275 N CB 1.073 39.562 38.487 0.003 0.000 0.970 275 N HN 0.319 nan 8.380 nan 0.000 0.467 276 G N 0.015 108.816 108.800 0.001 0.000 2.160 276 G HA2 -0.247 3.757 3.960 0.072 0.000 0.244 276 G HA3 -0.247 3.757 3.960 0.072 0.000 0.244 276 G C -0.282 174.613 174.900 -0.008 0.000 1.022 276 G CA 0.190 45.289 45.100 -0.001 0.000 0.741 276 G HN 0.164 nan 8.290 nan 0.000 0.508 277 V N 0.787 120.693 119.914 -0.014 0.000 2.432 277 V HA 0.424 4.587 4.120 0.072 0.000 0.275 277 V C 0.796 176.872 176.094 -0.030 0.000 1.043 277 V CA -0.395 61.886 62.300 -0.032 0.000 0.925 277 V CB 1.682 33.479 31.823 -0.044 0.000 0.985 277 V HN 0.395 nan 8.190 nan 0.000 0.466 278 K N 5.579 125.956 120.400 -0.038 0.000 2.227 278 K HA 0.435 4.798 4.320 0.072 0.000 0.280 278 K C -0.917 175.652 176.600 -0.051 0.000 1.041 278 K CA -0.625 55.642 56.287 -0.033 0.000 0.905 278 K CB 0.709 33.191 32.500 -0.030 0.000 1.068 278 K HN 0.484 nan 8.250 nan 0.000 0.470 279 I N 4.033 124.579 120.570 -0.040 0.000 2.336 279 I HA 0.142 4.355 4.170 0.072 0.000 0.292 279 I C -0.080 176.006 176.117 -0.051 0.000 0.991 279 I CA -0.438 60.827 61.300 -0.059 0.000 1.227 279 I CB 1.405 39.386 38.000 -0.032 0.000 1.366 279 I HN 0.581 nan 8.210 nan 0.000 0.466 280 T N 7.678 122.186 114.554 -0.077 0.000 2.801 280 T HA 0.528 4.922 4.350 0.072 0.000 0.306 280 T C 0.288 174.982 174.700 -0.010 0.000 1.020 280 T CA -0.365 61.720 62.100 -0.025 0.000 0.948 280 T CB 0.667 69.534 68.868 -0.001 0.000 0.962 280 T HN 0.263 nan 8.240 nan 0.000 0.465 281 L N 5.243 126.471 121.223 0.007 0.000 2.399 281 L HA 0.512 4.895 4.340 0.072 0.000 0.265 281 L C -1.729 175.177 176.870 0.060 0.000 1.089 281 L CA -2.420 52.427 54.840 0.011 0.000 0.802 281 L CB 0.939 42.999 42.059 0.002 0.000 1.180 281 L HN 0.334 nan 8.230 nan 0.000 0.454 282 P HA 0.061 nan 4.420 nan 0.000 0.274 282 P C 0.120 177.278 177.300 -0.236 0.000 1.237 282 P CA -0.245 62.752 63.100 -0.171 0.000 0.793 282 P CB 1.286 32.890 31.700 -0.160 0.000 0.977 283 V N -3.023 116.646 119.914 -0.408 0.000 3.612 283 V HA 0.257 4.420 4.120 0.072 0.000 0.268 283 V C 0.081 175.894 176.094 -0.468 0.000 1.365 283 V CA 0.332 62.452 62.300 -0.301 0.000 1.044 283 V CB -0.260 31.454 31.823 -0.182 0.000 0.820 283 V HN 0.552 nan 8.190 nan 0.000 0.444 284 D N -0.421 119.481 120.400 -0.829 0.000 2.626 284 D HA 0.621 5.304 4.640 0.072 0.000 0.278 284 D C -1.188 174.385 176.300 -1.211 0.000 1.211 284 D CA -0.718 52.786 54.000 -0.826 0.000 0.903 284 D CB 1.662 42.277 40.800 -0.308 0.000 1.408 284 D HN 0.098 nan 8.370 nan 0.000 0.454 285 F N -1.202 118.809 119.950 0.101 0.000 2.654 285 F HA 0.447 5.017 4.527 0.071 0.000 0.308 285 F C -0.463 175.445 175.800 0.179 0.000 1.108 285 F CA -1.277 56.830 58.000 0.179 0.000 0.957 285 F CB 2.258 41.424 39.000 0.278 0.000 1.309 285 F HN 0.065 nan 8.300 nan 0.000 0.446 286 V N 1.743 121.915 119.914 0.429 0.000 2.406 286 V HA 0.419 4.583 4.120 0.072 0.000 0.272 286 V C 0.138 176.519 176.094 0.479 0.000 1.043 286 V CA -0.514 62.033 62.300 0.410 0.000 0.915 286 V CB 1.046 33.106 31.823 0.395 0.000 0.988 286 V HN 0.865 nan 8.190 nan 0.000 0.466 287 T N 2.403 117.216 114.554 0.431 0.000 2.927 287 T HA 0.870 5.264 4.350 0.072 0.000 0.281 287 T C -0.266 174.795 174.700 0.602 0.000 0.998 287 T CA -0.496 61.867 62.100 0.439 0.000 1.019 287 T CB 2.041 71.140 68.868 0.385 0.000 1.061 287 T HN 1.035 nan 8.240 nan 0.000 0.518 288 A N 1.266 124.384 122.820 0.497 0.000 2.455 288 A HA 0.584 4.948 4.320 0.072 0.000 0.300 288 A C 0.637 178.135 177.584 -0.143 0.000 1.040 288 A CA -0.612 51.585 52.037 0.267 0.000 0.697 288 A CB 1.405 20.394 19.000 -0.019 0.000 1.265 288 A HN 0.899 nan 8.150 nan 0.000 0.407 289 D N 1.561 121.518 120.400 -0.737 0.000 2.317 289 D HA -0.017 4.667 4.640 0.072 0.000 0.211 289 D C 0.407 176.362 176.300 -0.574 0.000 0.966 289 D CA 1.052 54.267 54.000 -1.308 0.000 0.876 289 D CB 0.195 40.008 40.800 -1.644 0.000 0.927 289 D HN 0.681 nan 8.370 nan 0.000 0.519 290 K N -1.662 118.556 120.400 -0.302 0.000 2.548 290 K HA 0.266 4.629 4.320 0.072 0.000 0.282 290 K C -1.370 175.228 176.600 -0.004 0.000 1.006 290 K CA -1.008 55.200 56.287 -0.131 0.000 0.892 290 K CB 0.390 32.818 32.500 -0.120 0.000 1.499 290 K HN -0.138 nan 8.250 nan 0.000 0.433 291 F N 1.993 121.901 119.950 -0.071 0.000 2.679 291 F HA 0.155 4.724 4.527 0.071 0.000 0.351 291 F C -0.784 175.043 175.800 0.045 0.000 1.279 291 F CA 0.544 58.570 58.000 0.043 0.000 1.227 291 F CB -0.024 39.023 39.000 0.079 0.000 1.623 291 F HN 0.673 nan 8.300 nan 0.000 0.666 292 D N 1.908 122.084 120.400 -0.374 0.000 2.886 292 D HA 0.044 4.728 4.640 0.072 0.000 0.216 292 D C 0.591 176.241 176.300 -1.083 0.000 1.256 292 D CA -0.481 53.086 54.000 -0.721 0.000 0.844 292 D CB 1.325 41.916 40.800 -0.348 0.000 1.669 292 D HN 0.402 nan 8.370 nan 0.000 0.513 293 E N 1.754 120.831 120.200 -1.871 0.000 2.187 293 E HA -0.237 4.156 4.350 0.072 0.000 0.199 293 E C 0.326 176.629 176.600 -0.494 0.000 1.004 293 E CA 1.264 56.752 56.400 -1.520 0.000 0.813 293 E CB 0.128 28.957 29.700 -1.451 0.000 0.736 293 E HN 0.314 nan 8.360 nan 0.000 0.468 294 N N -0.151 118.317 118.700 -0.386 0.000 2.234 294 N HA 0.167 4.951 4.740 0.072 0.000 0.227 294 N C -0.637 174.807 175.510 -0.110 0.000 1.151 294 N CA 0.400 53.333 53.050 -0.196 0.000 0.865 294 N CB 0.971 39.349 38.487 -0.183 0.000 1.066 294 N HN 0.114 nan 8.380 nan 0.000 0.515 295 A N 1.058 123.836 122.820 -0.070 0.000 2.448 295 A HA 0.134 4.498 4.320 0.072 0.000 0.239 295 A C 0.588 178.209 177.584 0.063 0.000 1.080 295 A CA -0.034 51.989 52.037 -0.023 0.000 0.779 295 A CB 0.511 19.496 19.000 -0.024 0.000 1.026 295 A HN 0.119 nan 8.150 nan 0.000 0.499 296 K N 0.712 121.125 120.400 0.022 0.000 2.382 296 K HA 0.282 4.646 4.320 0.072 0.000 0.275 296 K C 0.395 177.186 176.600 0.318 0.000 1.009 296 K CA 0.551 56.919 56.287 0.135 0.000 0.970 296 K CB 0.376 32.969 32.500 0.154 0.000 0.934 296 K HN 0.841 nan 8.250 nan 0.000 0.479 297 T N -1.093 113.671 114.554 0.350 0.000 2.925 297 T HA 0.698 5.092 4.350 0.072 0.000 0.285 297 T C 0.291 175.237 174.700 0.411 0.000 1.021 297 T CA -0.883 61.471 62.100 0.422 0.000 1.042 297 T CB 1.941 70.930 68.868 0.201 0.000 1.037 297 T HN 0.632 nan 8.240 nan 0.000 0.481 298 G N 0.718 109.736 108.800 0.363 0.000 2.921 298 G HA2 0.679 4.683 3.960 0.072 0.000 0.291 298 G HA3 0.679 4.683 3.960 0.072 0.000 0.291 298 G C -1.796 173.173 174.900 0.115 0.000 1.370 298 G CA -1.250 43.904 45.100 0.089 0.000 0.847 298 G HN 0.986 nan 8.290 nan 0.000 0.532 299 Q N -1.620 118.201 119.800 0.034 0.000 2.421 299 Q HA 0.826 5.209 4.340 0.072 0.000 0.280 299 Q C -0.916 175.128 176.000 0.074 0.000 1.085 299 Q CA -1.122 54.732 55.803 0.086 0.000 0.807 299 Q CB 2.613 31.387 28.738 0.059 0.000 1.405 299 Q HN 1.198 nan 8.270 nan 0.000 0.419 300 A N 0.786 123.703 122.820 0.163 0.000 2.606 300 A HA 0.884 5.248 4.320 0.072 0.000 0.293 300 A C -0.837 176.902 177.584 0.259 0.000 1.082 300 A CA -0.292 51.865 52.037 0.200 0.000 0.685 300 A CB 1.870 21.021 19.000 0.251 0.000 1.284 300 A HN 0.917 nan 8.150 nan 0.000 0.408 301 T N -1.877 112.805 114.554 0.214 0.000 2.907 301 T HA 0.559 4.952 4.350 0.072 0.000 0.290 301 T C 0.894 175.756 174.700 0.269 0.000 1.066 301 T CA 0.001 62.188 62.100 0.144 0.000 1.012 301 T CB 0.842 69.738 68.868 0.046 0.000 1.184 301 T HN 0.823 nan 8.240 nan 0.000 0.522 302 V N 1.233 121.293 119.914 0.243 0.000 2.287 302 V HA -0.126 4.038 4.120 0.072 0.000 0.248 302 V C 3.164 179.347 176.094 0.149 0.000 1.053 302 V CA 2.455 64.910 62.300 0.258 0.000 1.027 302 V CB -1.687 30.254 31.823 0.197 0.000 0.646 302 V HN 1.081 nan 8.190 nan 0.000 0.447 303 A N 1.053 123.930 122.820 0.095 0.000 1.873 303 A HA -0.272 4.092 4.320 0.072 0.000 0.218 303 A C 2.561 180.180 177.584 0.058 0.000 1.193 303 A CA 2.849 54.924 52.037 0.062 0.000 0.629 303 A CB -0.932 18.090 19.000 0.038 0.000 0.826 303 A HN 0.719 nan 8.150 nan 0.000 0.447 304 S N -1.394 114.344 115.700 0.063 0.000 2.406 304 S HA 0.363 4.876 4.470 0.072 0.000 0.228 304 S C 1.331 175.962 174.600 0.051 0.000 1.020 304 S CA 1.081 59.309 58.200 0.046 0.000 0.965 304 S CB -1.129 62.093 63.200 0.037 0.000 0.798 304 S HN 2.209 nan 8.310 nan 0.000 0.488 305 G N 0.810 109.663 108.800 0.088 0.000 2.814 305 G HA2 -0.163 3.841 3.960 0.072 0.000 0.677 305 G HA3 -0.163 3.841 3.960 0.072 0.000 0.677 305 G C -0.617 174.322 174.900 0.065 0.000 1.429 305 G CA -0.369 44.780 45.100 0.081 0.000 0.868 305 G HN 0.580 nan 8.290 nan 0.000 0.553 306 I N 2.310 122.900 120.570 0.033 0.000 2.365 306 I HA 0.301 4.514 4.170 0.072 0.000 0.291 306 I C -1.613 174.505 176.117 0.002 0.000 1.004 306 I CA -1.919 59.386 61.300 0.008 0.000 1.311 306 I CB 1.654 39.622 38.000 -0.052 0.000 1.401 306 I HN 0.285 nan 8.210 nan 0.000 0.491 307 P HA 0.082 nan 4.420 nan 0.000 0.270 307 P C -0.664 176.694 177.300 0.096 0.000 1.223 307 P CA -0.444 62.643 63.100 -0.021 0.000 0.785 307 P CB 0.504 32.086 31.700 -0.197 0.000 0.923 308 A N 1.621 124.499 122.820 0.097 0.000 2.548 308 A HA 0.403 4.766 4.320 0.072 0.000 0.247 308 A C 1.505 179.240 177.584 0.251 0.000 1.067 308 A CA 0.928 53.037 52.037 0.122 0.000 0.757 308 A CB -1.571 17.476 19.000 0.079 0.000 0.996 308 A HN 0.865 nan 8.150 nan 0.000 0.504 309 G N 1.153 110.056 108.800 0.172 0.000 2.258 309 G HA2 -0.237 3.766 3.960 0.072 0.000 0.233 309 G HA3 -0.237 3.766 3.960 0.072 0.000 0.233 309 G C -0.100 174.804 174.900 0.006 0.000 1.006 309 G CA 0.230 45.391 45.100 0.102 0.000 0.620 309 G HN 0.796 nan 8.290 nan 0.000 0.511 310 W N 1.543 122.826 121.300 -0.028 0.000 2.578 310 W HA 0.821 5.524 4.660 0.072 0.000 0.346 310 W C 0.685 177.155 176.519 -0.082 0.000 1.075 310 W CA -0.752 56.577 57.345 -0.026 0.000 1.233 310 W CB 1.036 30.495 29.460 -0.003 0.000 1.358 310 W HN 0.297 nan 8.180 nan 0.000 0.574 311 M N 1.399 121.072 119.600 0.121 0.000 2.518 311 M HA 0.766 5.289 4.480 0.072 0.000 0.300 311 M C 0.016 176.263 176.300 -0.088 0.000 1.175 311 M CA -0.973 54.274 55.300 -0.088 0.000 0.890 311 M CB 1.772 34.300 32.600 -0.121 0.000 1.710 311 M HN 0.526 nan 8.290 nan 0.000 0.453 312 G N 2.622 111.195 108.800 -0.378 0.000 2.351 312 G HA2 0.515 4.518 3.960 0.072 0.000 0.287 312 G HA3 0.515 4.518 3.960 0.072 0.000 0.287 312 G C 0.077 175.007 174.900 0.050 0.000 1.159 312 G CA -0.662 44.367 45.100 -0.118 0.000 0.929 312 G HN 0.836 nan 8.290 nan 0.000 0.435 313 L N 1.384 122.713 121.223 0.176 0.000 2.766 313 L HA 0.362 4.745 4.340 0.072 0.000 0.242 313 L C 0.159 177.252 176.870 0.372 0.000 1.136 313 L CA 0.012 54.946 54.840 0.156 0.000 0.933 313 L CB 0.392 42.255 42.059 -0.326 0.000 1.241 313 L HN 0.383 nan 8.230 nan 0.000 0.522 314 D N -0.681 120.013 120.400 0.491 0.000 2.609 314 D HA 0.262 4.945 4.640 0.072 0.000 0.239 314 D C -0.841 175.730 176.300 0.450 0.000 1.229 314 D CA -0.534 53.742 54.000 0.462 0.000 0.808 314 D CB 1.950 43.027 40.800 0.463 0.000 1.448 314 D HN 0.053 nan 8.370 nan 0.000 0.433 315 C N 0.896 120.376 119.300 0.300 0.000 2.595 315 C HA 0.978 5.481 4.460 0.072 0.000 0.384 315 C C 1.201 176.196 174.990 0.009 0.000 1.289 315 C CA -0.140 58.932 59.018 0.091 0.000 2.372 315 C CB 0.131 27.819 27.740 -0.088 0.000 2.593 315 C HN 0.497 nan 8.230 nan 0.000 0.639 316 G N 1.147 109.860 108.800 -0.144 0.000 2.532 316 G HA2 0.589 4.592 3.960 0.072 0.000 0.291 316 G HA3 0.589 4.592 3.960 0.072 0.000 0.291 316 G C -1.456 173.360 174.900 -0.140 0.000 1.349 316 G CA -0.554 44.485 45.100 -0.102 0.000 1.038 316 G HN 0.598 nan 8.290 nan 0.000 0.518 317 P HA -0.026 nan 4.420 nan 0.000 0.219 317 P C 1.097 178.317 177.300 -0.134 0.000 1.150 317 P CA 0.970 64.014 63.100 -0.093 0.000 0.814 317 P CB 0.369 32.034 31.700 -0.058 0.000 0.787 318 E N 0.014 120.118 120.200 -0.159 0.000 2.158 318 E HA -0.028 4.366 4.350 0.072 0.000 0.191 318 E C 2.195 178.645 176.600 -0.251 0.000 0.982 318 E CA 0.792 57.091 56.400 -0.168 0.000 0.823 318 E CB -0.615 28.997 29.700 -0.147 0.000 0.766 318 E HN 0.256 nan 8.360 nan 0.000 0.468 319 S N 1.007 116.487 115.700 -0.367 0.000 2.368 319 S HA -0.072 4.441 4.470 0.072 0.000 0.224 319 S C 2.171 176.321 174.600 -0.750 0.000 1.029 319 S CA 0.917 58.750 58.200 -0.611 0.000 0.988 319 S CB -0.085 62.669 63.200 -0.743 0.000 0.838 319 S HN 0.158 nan 8.310 nan 0.000 0.462 320 S N 1.862 117.284 115.700 -0.463 0.000 2.383 320 S HA -0.125 4.388 4.470 0.072 0.000 0.229 320 S C 1.817 176.332 174.600 -0.142 0.000 1.030 320 S CA 1.159 59.203 58.200 -0.260 0.000 1.002 320 S CB -0.222 62.910 63.200 -0.113 0.000 0.829 320 S HN 0.497 nan 8.310 nan 0.000 0.467 321 K N 1.142 121.459 120.400 -0.138 0.000 2.025 321 K HA -0.033 4.331 4.320 0.072 0.000 0.207 321 K C 2.230 178.798 176.600 -0.053 0.000 1.049 321 K CA 1.016 57.258 56.287 -0.075 0.000 0.933 321 K CB -0.154 32.303 32.500 -0.072 0.000 0.714 321 K HN 0.249 nan 8.250 nan 0.000 0.438 322 K N -0.040 120.307 120.400 -0.088 0.000 2.057 322 K HA -0.139 4.225 4.320 0.072 0.000 0.207 322 K C 2.179 178.835 176.600 0.094 0.000 1.049 322 K CA 1.302 57.573 56.287 -0.026 0.000 0.931 322 K CB -0.158 32.306 32.500 -0.061 0.000 0.714 322 K HN 0.099 nan 8.250 nan 0.000 0.440 323 Y N 0.761 120.994 120.300 -0.111 0.000 2.128 323 Y HA -0.218 4.376 4.550 0.073 0.000 0.284 323 Y C 2.511 178.336 175.900 -0.124 0.000 1.154 323 Y CA 0.796 58.812 58.100 -0.139 0.000 1.149 323 Y CB -1.169 37.194 38.460 -0.163 0.000 0.976 323 Y HN 0.075 nan 8.280 nan 0.000 0.505 324 A N -0.080 122.790 122.820 0.083 0.000 1.940 324 A HA -0.237 4.126 4.320 0.072 0.000 0.219 324 A C 2.197 179.783 177.584 0.002 0.000 1.176 324 A CA 1.873 53.921 52.037 0.018 0.000 0.631 324 A CB -0.759 18.245 19.000 0.007 0.000 0.814 324 A HN 0.523 nan 8.150 nan 0.000 0.446 325 E N -0.454 119.748 120.200 0.004 0.000 2.085 325 E HA -0.126 4.268 4.350 0.072 0.000 0.194 325 E C 2.316 178.909 176.600 -0.011 0.000 0.994 325 E CA 1.102 57.499 56.400 -0.005 0.000 0.801 325 E CB -0.266 29.431 29.700 -0.006 0.000 0.743 325 E HN 0.636 nan 8.360 nan 0.000 0.453 326 A N 0.453 123.263 122.820 -0.016 0.000 1.873 326 A HA -0.139 4.224 4.320 0.072 0.000 0.215 326 A C 2.447 180.003 177.584 -0.047 0.000 1.186 326 A CA 1.140 53.152 52.037 -0.042 0.000 0.616 326 A CB -0.624 18.331 19.000 -0.076 0.000 0.823 326 A HN 0.143 nan 8.150 nan 0.000 0.442 327 V N -0.104 119.778 119.914 -0.054 0.000 2.407 327 V HA -0.233 3.931 4.120 0.072 0.000 0.248 327 V C 2.733 178.815 176.094 -0.020 0.000 1.055 327 V CA 2.460 64.730 62.300 -0.050 0.000 1.049 327 V CB -1.188 30.599 31.823 -0.061 0.000 0.662 327 V HN 0.616 nan 8.190 nan 0.000 0.455 328 T N -0.452 114.094 114.554 -0.013 0.000 2.759 328 T HA -0.214 4.179 4.350 0.072 0.000 0.269 328 T C 2.035 176.734 174.700 -0.003 0.000 1.042 328 T CA 1.494 63.591 62.100 -0.005 0.000 1.140 328 T CB -0.238 68.627 68.868 -0.004 0.000 0.864 328 T HN 0.445 nan 8.240 nan 0.000 0.455 329 R N 0.938 121.435 120.500 -0.005 0.000 2.115 329 R HA 0.235 4.618 4.340 0.072 0.000 0.226 329 R C 1.232 177.537 176.300 0.009 0.000 1.100 329 R CA 0.342 56.442 56.100 -0.000 0.000 0.980 329 R CB -0.161 30.137 30.300 -0.004 0.000 0.875 329 R HN 0.289 nan 8.270 nan 0.000 0.445 330 A N 1.346 124.173 122.820 0.011 0.000 2.462 330 A HA 0.060 4.424 4.320 0.072 0.000 0.243 330 A C 0.480 178.086 177.584 0.037 0.000 1.076 330 A CA 0.128 52.185 52.037 0.033 0.000 0.773 330 A CB 0.468 19.490 19.000 0.037 0.000 1.010 330 A HN 0.184 nan 8.150 nan 0.000 0.493 331 K N -0.129 120.301 120.400 0.050 0.000 2.355 331 K HA 0.105 4.468 4.320 0.072 0.000 0.198 331 K C 0.084 176.701 176.600 0.030 0.000 1.039 331 K CA 0.347 56.652 56.287 0.031 0.000 1.075 331 K CB 0.569 33.079 32.500 0.018 0.000 0.870 331 K HN 0.776 nan 8.250 nan 0.000 0.540 332 Q N 1.103 120.946 119.800 0.071 0.000 2.268 332 Q HA 0.400 4.783 4.340 0.072 0.000 0.266 332 Q C -1.778 174.358 176.000 0.226 0.000 1.006 332 Q CA -0.261 55.579 55.803 0.062 0.000 0.824 332 Q CB 1.562 30.228 28.738 -0.120 0.000 1.306 332 Q HN 0.034 nan 8.270 nan 0.000 0.424 333 I N 3.507 124.186 120.570 0.182 0.000 2.509 333 I HA 0.572 4.785 4.170 0.072 0.000 0.293 333 I C -0.848 175.433 176.117 0.272 0.000 1.020 333 I CA -1.295 60.139 61.300 0.222 0.000 1.088 333 I CB 2.151 40.215 38.000 0.106 0.000 1.267 333 I HN 0.356 nan 8.210 nan 0.000 0.430 334 V N 5.099 125.225 119.914 0.352 0.000 2.448 334 V HA 0.363 4.526 4.120 0.072 0.000 0.295 334 V C -1.210 175.045 176.094 0.268 0.000 1.025 334 V CA -0.438 62.055 62.300 0.321 0.000 0.859 334 V CB 2.152 34.238 31.823 0.438 0.000 0.988 334 V HN 0.620 nan 8.190 nan 0.000 0.431 335 W N 6.343 127.663 121.300 0.035 0.000 2.411 335 W HA 0.501 5.209 4.660 0.080 0.000 0.317 335 W C -0.673 175.839 176.519 -0.011 0.000 1.030 335 W CA -1.238 56.094 57.345 -0.023 0.000 1.239 335 W CB 1.286 30.713 29.460 -0.056 0.000 1.304 335 W HN 0.560 nan 8.180 nan 0.000 0.437 336 N N 4.138 123.092 118.700 0.424 0.000 2.491 336 N HA 0.492 5.275 4.740 0.072 0.000 0.274 336 N C -0.432 175.175 175.510 0.161 0.000 1.023 336 N CA 0.326 53.481 53.050 0.175 0.000 0.902 336 N CB 1.534 40.094 38.487 0.120 0.000 1.267 336 N HN 0.740 nan 8.380 nan 0.000 0.503 337 G N 3.672 112.479 108.800 0.012 0.000 3.055 337 G HA2 -0.145 3.858 3.960 0.072 0.000 0.686 337 G HA3 -0.145 3.858 3.960 0.072 0.000 0.686 337 G C -3.131 171.818 174.900 0.081 0.000 1.087 337 G CA -0.984 44.120 45.100 0.008 0.000 0.779 337 G HN 0.423 nan 8.290 nan 0.000 0.599 338 P HA 0.361 nan 4.420 nan 0.000 0.273 338 P C 1.211 178.595 177.300 0.140 0.000 1.250 338 P CA 0.551 63.599 63.100 -0.087 0.000 0.793 338 P CB 1.201 32.593 31.700 -0.514 0.000 1.011 339 V N -3.010 117.034 119.914 0.217 0.000 3.660 339 V HA 0.489 4.652 4.120 0.072 0.000 0.276 339 V C 0.689 176.937 176.094 0.257 0.000 1.317 339 V CA 0.949 63.382 62.300 0.221 0.000 1.097 339 V CB -0.325 31.640 31.823 0.236 0.000 0.863 339 V HN 0.702 nan 8.190 nan 0.000 0.438 340 G N -0.585 108.378 108.800 0.271 0.000 2.788 340 G HA2 0.496 4.499 3.960 0.072 0.000 0.293 340 G HA3 0.496 4.499 3.960 0.072 0.000 0.293 340 G C -1.017 174.083 174.900 0.333 0.000 1.392 340 G CA -0.254 45.039 45.100 0.322 0.000 0.810 340 G HN 0.115 nan 8.290 nan 0.000 0.508 341 V N 2.288 122.393 119.914 0.319 0.000 2.070 341 V HA 0.074 4.238 4.120 0.072 0.000 0.239 341 V C 1.344 177.599 176.094 0.270 0.000 1.472 341 V CA 0.319 62.735 62.300 0.193 0.000 1.453 341 V CB -1.820 29.971 31.823 -0.054 0.000 1.503 341 V HN 0.601 nan 8.190 nan 0.000 0.501 342 F N 0.340 120.331 119.950 0.069 0.000 2.641 342 F HA -0.033 4.534 4.527 0.068 0.000 0.298 342 F C 1.571 177.399 175.800 0.047 0.000 1.146 342 F CA 0.558 58.613 58.000 0.092 0.000 1.464 342 F CB -0.204 38.843 39.000 0.078 0.000 1.101 342 F HN 0.333 nan 8.300 nan 0.000 0.585 343 E N -0.171 119.671 120.200 -0.596 0.000 2.274 343 E HA -0.077 4.316 4.350 0.072 0.000 0.194 343 E C -0.162 176.386 176.600 -0.086 0.000 0.996 343 E CA 0.660 56.708 56.400 -0.587 0.000 0.840 343 E CB -0.060 29.243 29.700 -0.662 0.000 0.772 343 E HN 0.375 nan 8.360 nan 0.000 0.491 344 W N 0.844 122.138 121.300 -0.010 0.000 2.361 344 W HA 0.271 4.975 4.660 0.074 0.000 0.314 344 W C 1.061 177.614 176.519 0.057 0.000 1.041 344 W CA -1.484 55.899 57.345 0.063 0.000 1.241 344 W CB 1.203 30.794 29.460 0.219 0.000 1.279 344 W HN -0.072 nan 8.180 nan 0.000 0.436 345 E N 3.116 123.434 120.200 0.197 0.000 2.086 345 E HA -0.237 4.156 4.350 0.072 0.000 0.200 345 E C 2.160 178.755 176.600 -0.008 0.000 1.012 345 E CA 2.466 58.911 56.400 0.077 0.000 0.812 345 E CB -0.120 29.595 29.700 0.026 0.000 0.743 345 E HN 0.464 nan 8.360 nan 0.000 0.453 346 A N -0.992 121.723 122.820 -0.174 0.000 2.076 346 A HA -0.135 4.229 4.320 0.072 0.000 0.220 346 A C 1.336 178.541 177.584 -0.631 0.000 1.160 346 A CA 1.324 53.051 52.037 -0.517 0.000 0.653 346 A CB -0.512 17.943 19.000 -0.908 0.000 0.801 346 A HN 0.306 nan 8.150 nan 0.000 0.455 347 F N -2.206 117.878 119.950 0.224 0.000 2.764 347 F HA 0.496 5.065 4.527 0.071 0.000 0.310 347 F C 1.546 177.490 175.800 0.239 0.000 1.124 347 F CA 0.292 58.438 58.000 0.243 0.000 1.252 347 F CB 0.437 39.613 39.000 0.293 0.000 1.010 347 F HN 0.159 nan 8.300 nan 0.000 0.518 348 A N -0.188 122.799 122.820 0.278 0.000 2.288 348 A HA 0.130 4.493 4.320 0.072 0.000 0.216 348 A C 2.258 179.977 177.584 0.225 0.000 1.199 348 A CA -0.074 52.133 52.037 0.283 0.000 0.891 348 A CB -0.155 18.987 19.000 0.237 0.000 0.923 348 A HN 0.244 nan 8.150 nan 0.000 0.500 349 R N 0.365 120.967 120.500 0.169 0.000 2.091 349 R HA -0.149 4.235 4.340 0.072 0.000 0.238 349 R C 2.134 178.523 176.300 0.149 0.000 1.136 349 R CA 1.812 57.992 56.100 0.133 0.000 0.959 349 R CB -0.636 29.718 30.300 0.089 0.000 0.856 349 R HN 0.444 nan 8.270 nan 0.000 0.437 350 G N -0.431 108.473 108.800 0.173 0.000 2.440 350 G HA2 -0.258 3.745 3.960 0.072 0.000 0.218 350 G HA3 -0.258 3.745 3.960 0.072 0.000 0.218 350 G C 1.339 176.369 174.900 0.217 0.000 1.154 350 G CA 1.350 46.551 45.100 0.168 0.000 0.767 350 G HN 0.362 nan 8.290 nan 0.000 0.552 351 T N 0.441 115.152 114.554 0.263 0.000 2.777 351 T HA -0.026 4.368 4.350 0.072 0.000 0.266 351 T C 2.354 177.239 174.700 0.308 0.000 1.040 351 T CA 1.404 63.698 62.100 0.323 0.000 1.141 351 T CB -0.105 68.909 68.868 0.242 0.000 0.868 351 T HN 0.279 nan 8.240 nan 0.000 0.444 352 K N 0.998 121.535 120.400 0.228 0.000 2.025 352 K HA 0.074 4.437 4.320 0.072 0.000 0.207 352 K C 2.688 179.384 176.600 0.161 0.000 1.049 352 K CA 1.111 57.506 56.287 0.180 0.000 0.933 352 K CB -0.302 32.284 32.500 0.143 0.000 0.714 352 K HN 0.249 nan 8.250 nan 0.000 0.438 353 A N 1.334 124.238 122.820 0.140 0.000 1.883 353 A HA -0.189 4.174 4.320 0.072 0.000 0.217 353 A C 2.068 179.718 177.584 0.110 0.000 1.186 353 A CA 1.321 53.420 52.037 0.103 0.000 0.624 353 A CB -0.643 18.403 19.000 0.076 0.000 0.822 353 A HN 0.231 nan 8.150 nan 0.000 0.444 354 L N -1.309 119.997 121.223 0.139 0.000 2.042 354 L HA -0.157 4.226 4.340 0.072 0.000 0.210 354 L C 2.435 179.395 176.870 0.150 0.000 1.076 354 L CA 2.671 57.553 54.840 0.071 0.000 0.749 354 L CB -0.626 41.389 42.059 -0.073 0.000 0.893 354 L HN 0.478 nan 8.230 nan 0.000 0.432 355 M N -0.758 119.044 119.600 0.336 0.000 2.132 355 M HA -0.160 4.363 4.480 0.072 0.000 0.263 355 M C 1.794 178.198 176.300 0.173 0.000 1.065 355 M CA 1.578 57.084 55.300 0.342 0.000 1.122 355 M CB -0.654 32.096 32.600 0.250 0.000 1.365 355 M HN 0.235 nan 8.290 nan 0.000 0.411 356 D N 0.155 120.631 120.400 0.127 0.000 2.106 356 D HA -0.185 4.499 4.640 0.072 0.000 0.191 356 D C 1.918 178.257 176.300 0.065 0.000 0.997 356 D CA 1.447 55.496 54.000 0.081 0.000 0.834 356 D CB -0.296 40.544 40.800 0.067 0.000 0.956 356 D HN 0.395 nan 8.370 nan 0.000 0.448 357 E N 0.413 120.648 120.200 0.059 0.000 2.097 357 E HA -0.121 4.273 4.350 0.072 0.000 0.196 357 E C 2.445 179.066 176.600 0.036 0.000 1.000 357 E CA 0.380 56.801 56.400 0.034 0.000 0.804 357 E CB -0.429 29.279 29.700 0.013 0.000 0.740 357 E HN 0.196 nan 8.360 nan 0.000 0.454 358 V N 0.947 120.899 119.914 0.063 0.000 2.358 358 V HA -0.189 3.975 4.120 0.072 0.000 0.246 358 V C 2.579 178.717 176.094 0.072 0.000 1.047 358 V CA 1.129 63.477 62.300 0.081 0.000 1.035 358 V CB -0.451 31.481 31.823 0.181 0.000 0.658 358 V HN 0.055 nan 8.190 nan 0.000 0.452 359 V N -0.114 119.844 119.914 0.074 0.000 2.332 359 V HA -0.312 3.851 4.120 0.072 0.000 0.248 359 V C 2.447 178.561 176.094 0.034 0.000 1.055 359 V CA 2.160 64.489 62.300 0.048 0.000 1.038 359 V CB -0.696 31.154 31.823 0.046 0.000 0.651 359 V HN 0.540 nan 8.190 nan 0.000 0.450 360 K N -0.025 120.395 120.400 0.033 0.000 2.057 360 K HA -0.104 4.260 4.320 0.072 0.000 0.206 360 K C 2.341 178.953 176.600 0.020 0.000 1.050 360 K CA 1.332 57.632 56.287 0.023 0.000 0.935 360 K CB -0.446 32.066 32.500 0.021 0.000 0.715 360 K HN 0.471 nan 8.250 nan 0.000 0.439 361 A N 1.170 124.003 122.820 0.022 0.000 1.892 361 A HA -0.222 4.141 4.320 0.072 0.000 0.218 361 A C 2.235 179.831 177.584 0.020 0.000 1.188 361 A CA 2.359 54.408 52.037 0.019 0.000 0.631 361 A CB -1.180 17.832 19.000 0.020 0.000 0.822 361 A HN 0.296 nan 8.150 nan 0.000 0.447 362 T N 0.074 114.642 114.554 0.024 0.000 2.684 362 T HA -0.139 4.255 4.350 0.072 0.000 0.267 362 T C 2.219 176.928 174.700 0.016 0.000 1.036 362 T CA 1.693 63.806 62.100 0.020 0.000 1.148 362 T CB -0.439 68.441 68.868 0.018 0.000 0.863 362 T HN 0.493 nan 8.240 nan 0.000 0.436 363 S N 1.447 117.156 115.700 0.015 0.000 2.374 363 S HA -0.183 4.330 4.470 0.072 0.000 0.227 363 S C 2.057 176.663 174.600 0.009 0.000 1.037 363 S CA 1.506 59.713 58.200 0.011 0.000 1.024 363 S CB -0.295 62.912 63.200 0.012 0.000 0.861 363 S HN 0.694 nan 8.310 nan 0.000 0.456 364 R N 0.698 121.204 120.500 0.010 0.000 2.299 364 R HA 0.238 4.622 4.340 0.072 0.000 0.197 364 R C 1.249 177.553 176.300 0.007 0.000 0.971 364 R CA 0.974 57.079 56.100 0.008 0.000 1.030 364 R CB -0.193 30.112 30.300 0.008 0.000 0.932 364 R HN 0.367 nan 8.270 nan 0.000 0.477 365 G N 0.114 108.919 108.800 0.009 0.000 2.192 365 G HA2 -0.251 3.752 3.960 0.072 0.000 0.193 365 G HA3 -0.251 3.752 3.960 0.072 0.000 0.193 365 G C 0.066 174.972 174.900 0.011 0.000 0.999 365 G CA -0.219 44.886 45.100 0.008 0.000 0.659 365 G HN 0.369 nan 8.290 nan 0.000 0.503 366 C N 2.587 121.896 119.300 0.015 0.000 2.657 366 C HA 0.470 4.973 4.460 0.072 0.000 0.420 366 C C 1.214 176.220 174.990 0.026 0.000 1.323 366 C CA -0.603 58.427 59.018 0.020 0.000 1.894 366 C CB -0.784 26.971 27.740 0.026 0.000 2.681 366 C HN 0.367 nan 8.230 nan 0.000 0.613 367 I N 6.504 127.089 120.570 0.026 0.000 2.337 367 I HA 0.239 4.452 4.170 0.072 0.000 0.291 367 I C 0.733 176.874 176.117 0.041 0.000 1.046 367 I CA 0.542 61.867 61.300 0.043 0.000 1.324 367 I CB 0.280 38.299 38.000 0.032 0.000 1.409 367 I HN 0.796 nan 8.210 nan 0.000 0.494 368 T N 4.968 119.538 114.554 0.026 0.000 2.809 368 T HA 0.756 5.149 4.350 0.072 0.000 0.284 368 T C -0.458 174.216 174.700 -0.044 0.000 0.992 368 T CA -0.620 61.494 62.100 0.024 0.000 0.957 368 T CB 1.504 70.393 68.868 0.034 0.000 0.942 368 T HN 0.311 nan 8.240 nan 0.000 0.439 369 I N 4.363 124.924 120.570 -0.015 0.000 2.410 369 I HA 0.387 4.600 4.170 0.072 0.000 0.286 369 I C -0.519 175.583 176.117 -0.026 0.000 1.009 369 I CA -1.131 60.104 61.300 -0.107 0.000 1.111 369 I CB 1.512 39.412 38.000 -0.167 0.000 1.262 369 I HN 0.505 nan 8.210 nan 0.000 0.443 370 I N 5.036 125.529 120.570 -0.129 0.000 2.336 370 I HA 0.383 4.596 4.170 0.072 0.000 0.292 370 I C 1.056 177.095 176.117 -0.129 0.000 0.991 370 I CA -0.249 60.969 61.300 -0.136 0.000 1.227 370 I CB 0.973 38.827 38.000 -0.243 0.000 1.366 370 I HN 0.587 nan 8.210 nan 0.000 0.466 371 G N 3.954 112.728 108.800 -0.044 0.000 2.667 371 G HA2 0.414 4.417 3.960 0.072 0.000 0.250 371 G HA3 0.414 4.417 3.960 0.072 0.000 0.250 371 G C 0.411 175.277 174.900 -0.057 0.000 1.212 371 G CA -0.187 44.933 45.100 0.034 0.000 0.874 371 G HN 0.807 nan 8.290 nan 0.000 0.561 386 D N 1.098 121.483 120.400 -0.025 0.000 2.360 386 D HA 0.033 4.716 4.640 0.072 0.000 0.210 386 D C 1.338 177.629 176.300 -0.015 0.000 1.047 386 D CA 0.092 54.081 54.000 -0.018 0.000 0.854 386 D CB 0.256 41.051 40.800 -0.007 0.000 0.936 386 D HN -0.044 nan 8.370 nan 0.000 0.514 387 K N 1.008 121.400 120.400 -0.014 0.000 2.393 387 K HA 0.133 4.496 4.320 0.072 0.000 0.193 387 K C 0.964 177.560 176.600 -0.007 0.000 1.026 387 K CA 0.101 56.385 56.287 -0.004 0.000 1.064 387 K CB 1.455 33.959 32.500 0.005 0.000 0.833 387 K HN 0.226 nan 8.250 nan 0.000 0.521 388 V N -3.154 116.742 119.914 -0.029 0.000 3.046 388 V HA 0.346 4.509 4.120 0.072 0.000 0.316 388 V C 1.226 177.273 176.094 -0.077 0.000 1.104 388 V CA -0.769 61.507 62.300 -0.041 0.000 1.006 388 V CB 1.878 33.670 31.823 -0.052 0.000 1.058 388 V HN -0.118 nan 8.190 nan 0.000 0.440 389 S N 0.148 115.791 115.700 -0.095 0.000 2.368 389 S HA -0.035 4.479 4.470 0.072 0.000 0.224 389 S C 0.476 174.839 174.600 -0.394 0.000 1.029 389 S CA 1.947 60.062 58.200 -0.141 0.000 0.988 389 S CB -0.420 62.762 63.200 -0.031 0.000 0.838 389 S HN 1.105 nan 8.310 nan 0.000 0.462 390 H N -0.094 118.615 119.070 -0.602 0.000 3.149 390 H HA 0.457 5.042 4.556 0.049 0.000 0.334 390 H C -1.633 173.452 175.328 -0.404 0.000 1.000 390 H CA -0.662 54.956 56.048 -0.716 0.000 1.415 390 H CB 0.800 29.696 29.762 -1.442 0.000 1.819 390 H HN -0.100 nan 8.280 nan 0.000 0.486 391 V N 4.241 123.794 119.914 -0.601 0.000 2.385 391 V HA 0.278 4.441 4.120 0.072 0.000 0.269 391 V C 0.872 176.516 176.094 -0.750 0.000 1.043 391 V CA -0.496 61.482 62.300 -0.537 0.000 0.906 391 V CB 0.836 32.496 31.823 -0.272 0.000 0.995 391 V HN 0.845 nan 8.190 nan 0.000 0.467 392 S N 3.313 118.641 115.700 -0.621 0.000 2.572 392 S HA 0.131 4.645 4.470 0.072 0.000 0.279 392 S C 1.384 175.956 174.600 -0.046 0.000 1.341 392 S CA 0.254 58.270 58.200 -0.307 0.000 1.043 392 S CB 0.934 64.206 63.200 0.120 0.000 0.887 392 S HN 1.071 nan 8.310 nan 0.000 0.516 393 T N 0.944 115.567 114.554 0.114 0.000 3.086 393 T HA 0.425 4.818 4.350 0.072 0.000 0.250 393 T C 0.475 175.325 174.700 0.251 0.000 1.074 393 T CA 0.119 62.321 62.100 0.169 0.000 0.988 393 T CB -0.082 68.899 68.868 0.188 0.000 0.988 393 T HN 0.669 nan 8.240 nan 0.000 0.530 394 G N -1.199 107.804 108.800 0.337 0.000 2.719 394 G HA2 0.575 4.578 3.960 0.072 0.000 0.298 394 G HA3 0.575 4.578 3.960 0.072 0.000 0.298 394 G C 0.330 175.297 174.900 0.112 0.000 1.411 394 G CA -0.250 44.969 45.100 0.199 0.000 0.991 394 G HN 0.194 nan 8.290 nan 0.000 0.509 395 G N 0.688 109.477 108.800 -0.018 0.000 2.729 395 G HA2 0.341 4.344 3.960 0.072 0.000 0.211 395 G HA3 0.341 4.344 3.960 0.072 0.000 0.211 395 G C 1.679 176.504 174.900 -0.126 0.000 1.182 395 G CA 1.265 46.346 45.100 -0.032 0.000 0.851 395 G HN 1.083 nan 8.290 nan 0.000 0.607 396 G N 1.497 110.162 108.800 -0.225 0.000 2.491 396 G HA2 -0.045 3.958 3.960 0.072 0.000 0.218 396 G HA3 -0.045 3.958 3.960 0.072 0.000 0.218 396 G C 2.096 176.602 174.900 -0.657 0.000 1.180 396 G CA 2.068 46.935 45.100 -0.389 0.000 0.774 396 G HN 0.707 nan 8.290 nan 0.000 0.562 397 A N 1.173 123.373 122.820 -1.034 0.000 1.873 397 A HA -0.144 4.220 4.320 0.072 0.000 0.218 397 A C 2.783 180.144 177.584 -0.371 0.000 1.193 397 A CA 3.307 54.849 52.037 -0.825 0.000 0.629 397 A CB -0.991 17.335 19.000 -1.124 0.000 0.826 397 A HN 0.950 nan 8.150 nan 0.000 0.447 398 S N -0.724 114.900 115.700 -0.126 0.000 2.428 398 S HA -0.059 4.455 4.470 0.072 0.000 0.230 398 S C 1.802 176.287 174.600 -0.192 0.000 1.014 398 S CA 1.206 59.305 58.200 -0.168 0.000 0.957 398 S CB -0.508 62.675 63.200 -0.027 0.000 0.784 398 S HN 0.479 nan 8.310 nan 0.000 0.499 399 L N 1.914 123.063 121.223 -0.123 0.000 2.056 399 L HA 0.042 4.426 4.340 0.072 0.000 0.207 399 L C 2.395 179.217 176.870 -0.081 0.000 1.078 399 L CA 1.874 56.667 54.840 -0.078 0.000 0.749 399 L CB -0.687 41.333 42.059 -0.066 0.000 0.901 399 L HN 0.272 nan 8.230 nan 0.000 0.433 400 E N -0.503 119.629 120.200 -0.113 0.000 2.150 400 E HA -0.200 4.194 4.350 0.072 0.000 0.193 400 E C 2.325 178.885 176.600 -0.066 0.000 0.985 400 E CA 1.100 57.458 56.400 -0.072 0.000 0.814 400 E CB -0.206 29.459 29.700 -0.058 0.000 0.752 400 E HN 0.522 nan 8.360 nan 0.000 0.466 401 L N 0.711 121.868 121.223 -0.111 0.000 2.012 401 L HA -0.220 4.163 4.340 0.072 0.000 0.210 401 L C 2.377 179.210 176.870 -0.062 0.000 1.073 401 L CA 1.138 55.913 54.840 -0.109 0.000 0.748 401 L CB -0.187 41.713 42.059 -0.265 0.000 0.891 401 L HN 0.204 nan 8.230 nan 0.000 0.431 402 L N -0.965 120.219 121.223 -0.065 0.000 2.217 402 L HA -0.162 4.221 4.340 0.072 0.000 0.211 402 L C 2.179 179.064 176.870 0.025 0.000 1.107 402 L CA 0.762 55.614 54.840 0.020 0.000 0.783 402 L CB -0.361 41.727 42.059 0.049 0.000 0.919 402 L HN 0.272 nan 8.230 nan 0.000 0.442 403 E N 0.264 120.465 120.200 0.002 0.000 2.409 403 E HA -0.078 4.315 4.350 0.072 0.000 0.198 403 E C 1.361 177.969 176.600 0.013 0.000 1.024 403 E CA 0.519 56.923 56.400 0.007 0.000 0.861 403 E CB -0.043 29.656 29.700 -0.002 0.000 0.788 403 E HN 0.561 nan 8.360 nan 0.000 0.521 404 G N 1.982 110.792 108.800 0.016 0.000 2.147 404 G HA2 -0.308 3.696 3.960 0.072 0.000 0.244 404 G HA3 -0.308 3.696 3.960 0.072 0.000 0.244 404 G C 0.017 174.926 174.900 0.015 0.000 1.005 404 G CA 0.262 45.375 45.100 0.023 0.000 0.713 404 G HN 0.149 nan 8.290 nan 0.000 0.515 405 K N -0.544 119.859 120.400 0.005 0.000 2.107 405 K HA 0.547 4.910 4.320 0.072 0.000 0.251 405 K C 0.549 177.153 176.600 0.006 0.000 1.012 405 K CA -0.705 55.584 56.287 0.003 0.000 0.920 405 K CB 1.616 34.115 32.500 -0.003 0.000 1.033 405 K HN 0.005 nan 8.250 nan 0.000 0.478 406 V N 3.177 123.095 119.914 0.006 0.000 2.461 406 V HA 0.094 4.257 4.120 0.072 0.000 0.275 406 V C -0.399 175.696 176.094 0.002 0.000 1.047 406 V CA -0.553 61.752 62.300 0.009 0.000 0.955 406 V CB 0.741 32.569 31.823 0.009 0.000 0.988 406 V HN 0.425 nan 8.190 nan 0.000 0.471 407 L N 9.048 130.275 121.223 0.007 0.000 2.257 407 L HA 0.400 4.784 4.340 0.072 0.000 0.290 407 L C -1.391 175.475 176.870 -0.008 0.000 1.044 407 L CA -1.483 53.353 54.840 -0.008 0.000 0.810 407 L CB 1.053 43.100 42.059 -0.020 0.000 1.193 407 L HN 0.367 nan 8.230 nan 0.000 0.425 408 P HA -0.194 nan 4.420 nan 0.000 0.217 408 P C 1.467 178.763 177.300 -0.007 0.000 1.162 408 P CA 1.670 64.754 63.100 -0.026 0.000 0.901 408 P CB 0.257 31.921 31.700 -0.060 0.000 0.793 409 G N -0.880 107.912 108.800 -0.013 0.000 2.422 409 G HA2 -0.171 3.832 3.960 0.072 0.000 0.218 409 G HA3 -0.171 3.832 3.960 0.072 0.000 0.218 409 G C 1.612 176.552 174.900 0.067 0.000 1.140 409 G CA 0.587 45.706 45.100 0.033 0.000 0.775 409 G HN 0.179 nan 8.290 nan 0.000 0.545 410 V N 1.007 120.956 119.914 0.058 0.000 2.323 410 V HA -0.128 4.035 4.120 0.072 0.000 0.244 410 V C 2.477 178.613 176.094 0.069 0.000 1.041 410 V CA 2.092 64.445 62.300 0.089 0.000 1.025 410 V CB -0.434 31.456 31.823 0.111 0.000 0.656 410 V HN 0.286 nan 8.190 nan 0.000 0.451 411 D N 0.412 120.841 120.400 0.048 0.000 2.149 411 D HA -0.151 4.532 4.640 0.072 0.000 0.198 411 D C 2.072 178.396 176.300 0.039 0.000 0.990 411 D CA 1.490 55.512 54.000 0.038 0.000 0.839 411 D CB -0.157 40.657 40.800 0.023 0.000 0.948 411 D HN 0.391 nan 8.370 nan 0.000 0.460 412 A N -0.168 122.678 122.820 0.043 0.000 2.121 412 A HA 0.013 4.377 4.320 0.072 0.000 0.218 412 A C 1.209 178.836 177.584 0.071 0.000 1.154 412 A CA 0.284 52.348 52.037 0.044 0.000 0.679 412 A CB -0.462 18.560 19.000 0.037 0.000 0.795 412 A HN 0.264 nan 8.150 nan 0.000 0.458 413 L N 0.452 121.728 121.223 0.089 0.000 2.476 413 L HA 0.101 4.485 4.340 0.072 0.000 0.264 413 L C 0.606 177.518 176.870 0.070 0.000 1.224 413 L CA -0.512 54.389 54.840 0.101 0.000 0.821 413 L CB 0.540 42.652 42.059 0.088 0.000 1.101 413 L HN 0.126 nan 8.230 nan 0.000 0.488 414 S N 0.886 116.627 115.700 0.068 0.000 2.592 414 S HA 0.191 4.704 4.470 0.072 0.000 0.271 414 S C -0.122 174.500 174.600 0.037 0.000 1.326 414 S CA -0.819 57.409 58.200 0.048 0.000 1.024 414 S CB 0.508 63.736 63.200 0.046 0.000 0.921 414 S HN 0.481 nan 8.310 nan 0.000 0.527 415 N N 2.215 120.932 118.700 0.029 0.000 2.493 415 N HA 0.556 5.339 4.740 0.072 0.000 0.275 415 N C 0.522 176.044 175.510 0.020 0.000 1.186 415 N CA -0.358 52.706 53.050 0.024 0.000 0.978 415 N CB 0.451 38.950 38.487 0.020 0.000 1.184 415 N HN 0.889 nan 8.380 nan 0.000 0.487 416 I N 0.000 120.579 120.570 0.016 0.000 2.984 416 I HA 0.000 4.213 4.170 0.072 0.000 0.288 416 I CA 0.000 61.307 61.300 0.012 0.000 1.566 416 I CB 0.000 38.007 38.000 0.011 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494