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 2vt5_1_G DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.322 176.300 0.036 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.821 40.800 0.034 0.000 0.688 10 V N 2.660 122.596 119.914 0.036 0.000 2.720 10 V HA 0.128 4.248 4.120 -0.000 0.000 0.307 10 V C -0.183 175.955 176.094 0.074 0.000 1.071 10 V CA 0.715 63.043 62.300 0.046 0.000 1.199 10 V CB 0.448 32.296 31.823 0.042 0.000 0.900 10 V HN 0.528 nan 8.190 nan 0.000 0.494 11 N N 2.807 121.565 118.700 0.096 0.000 2.225 11 N HA 0.607 5.347 4.740 -0.000 0.000 0.298 11 N C -0.656 174.977 175.510 0.204 0.000 1.076 11 N CA -0.083 53.063 53.050 0.159 0.000 0.792 11 N CB 2.464 41.073 38.487 0.203 0.000 1.498 11 N HN 0.884 nan 8.380 nan 0.000 0.474 12 T N -0.798 113.897 114.554 0.234 0.000 2.942 12 T HA 0.328 4.678 4.350 -0.000 0.000 0.289 12 T C 1.342 176.201 174.700 0.264 0.000 1.044 12 T CA -0.709 61.539 62.100 0.246 0.000 1.023 12 T CB 1.345 70.302 68.868 0.148 0.000 1.123 12 T HN 0.260 nan 8.240 nan 0.000 0.512 13 L N 1.352 122.605 121.223 0.050 0.000 2.012 13 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 13 L C 2.539 179.329 176.870 -0.133 0.000 1.073 13 L CA 2.301 56.857 54.840 -0.473 0.000 0.748 13 L CB -1.422 40.123 42.059 -0.858 0.000 0.891 13 L HN 0.954 nan 8.230 nan 0.000 0.431 14 T N -0.375 114.154 114.554 -0.042 0.000 2.684 14 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 14 T C 2.007 176.725 174.700 0.030 0.000 1.036 14 T CA 1.816 63.908 62.100 -0.013 0.000 1.148 14 T CB -0.340 68.532 68.868 0.007 0.000 0.863 14 T HN 0.383 nan 8.240 nan 0.000 0.436 15 R N -0.272 120.275 120.500 0.080 0.000 2.073 15 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 15 R C 2.276 178.645 176.300 0.115 0.000 1.120 15 R CA 1.079 57.232 56.100 0.088 0.000 0.967 15 R CB -0.436 29.927 30.300 0.104 0.000 0.862 15 R HN 0.419 nan 8.270 nan 0.000 0.436 16 F N 0.843 120.828 119.950 0.058 0.000 2.102 16 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 16 F C 1.975 177.801 175.800 0.043 0.000 1.105 16 F CA 1.558 59.617 58.000 0.097 0.000 1.239 16 F CB -0.269 38.886 39.000 0.258 0.000 0.991 16 F HN -0.202 nan 8.300 nan 0.000 0.474 17 V N 0.646 120.623 119.914 0.105 0.000 2.261 17 V HA -0.366 3.754 4.120 -0.000 0.000 0.246 17 V C 2.415 178.455 176.094 -0.090 0.000 1.047 17 V CA 2.243 64.536 62.300 -0.012 0.000 1.015 17 V CB -0.744 31.072 31.823 -0.012 0.000 0.642 17 V HN 0.524 nan 8.190 nan 0.000 0.446 18 M N 0.217 119.783 119.600 -0.056 0.000 2.108 18 M HA -0.248 4.232 4.480 -0.000 0.000 0.257 18 M C 1.989 178.242 176.300 -0.078 0.000 1.071 18 M CA 2.240 57.508 55.300 -0.053 0.000 1.093 18 M CB -0.329 32.255 32.600 -0.028 0.000 1.345 18 M HN 0.298 nan 8.290 nan 0.000 0.403 19 E N 0.074 120.205 120.200 -0.115 0.000 2.107 19 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 19 E C 1.838 178.329 176.600 -0.182 0.000 0.982 19 E CA 1.280 57.597 56.400 -0.138 0.000 0.809 19 E CB -0.205 29.410 29.700 -0.142 0.000 0.756 19 E HN 0.506 nan 8.360 nan 0.000 0.459 20 E N -0.475 119.558 120.200 -0.277 0.000 2.118 20 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 20 E C 1.962 178.494 176.600 -0.113 0.000 0.992 20 E CA 1.208 57.471 56.400 -0.228 0.000 0.804 20 E CB -0.582 28.957 29.700 -0.268 0.000 0.741 20 E HN 0.405 nan 8.360 nan 0.000 0.458 21 G N 0.775 109.521 108.800 -0.090 0.000 2.403 21 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.216 21 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.216 21 G C 1.700 176.579 174.900 -0.034 0.000 1.154 21 G CA 0.327 45.399 45.100 -0.046 0.000 0.784 21 G HN 0.189 nan 8.290 nan 0.000 0.538 22 R N 0.328 120.801 120.500 -0.044 0.000 2.092 22 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 22 R C 2.558 178.839 176.300 -0.032 0.000 1.119 22 R CA 1.198 57.279 56.100 -0.033 0.000 0.970 22 R CB -0.194 30.085 30.300 -0.034 0.000 0.864 22 R HN 0.244 nan 8.270 nan 0.000 0.440 23 K N 0.487 120.860 120.400 -0.045 0.000 2.032 23 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 23 K C 1.934 178.521 176.600 -0.023 0.000 1.048 23 K CA 1.648 57.913 56.287 -0.037 0.000 0.927 23 K CB -0.109 32.360 32.500 -0.052 0.000 0.712 23 K HN 0.154 nan 8.250 nan 0.000 0.441 24 A N 0.647 123.454 122.820 -0.021 0.000 2.238 24 A HA 0.004 4.324 4.320 -0.000 0.000 0.208 24 A C 0.120 177.705 177.584 0.002 0.000 1.177 24 A CA 0.228 52.263 52.037 -0.004 0.000 0.804 24 A CB -0.306 18.696 19.000 0.003 0.000 0.823 24 A HN 0.350 nan 8.150 nan 0.000 0.482 25 R N -1.252 119.246 120.500 -0.003 0.000 3.516 25 R HA -0.174 4.166 4.340 -0.000 0.000 0.271 25 R C 0.726 177.032 176.300 0.009 0.000 1.098 25 R CA 0.225 56.325 56.100 0.000 0.000 0.732 25 R CB -2.460 27.840 30.300 0.001 0.000 1.152 25 R HN 0.612 nan 8.270 nan 0.000 0.455 26 G N -0.233 108.576 108.800 0.014 0.000 2.621 26 G HA2 0.217 4.177 3.960 -0.000 0.000 0.271 26 G HA3 0.217 4.177 3.960 -0.000 0.000 0.271 26 G C 1.207 176.123 174.900 0.026 0.000 1.236 26 G CA 0.058 45.176 45.100 0.030 0.000 0.958 26 G HN 0.277 nan 8.290 nan 0.000 0.512 27 T N -3.652 110.925 114.554 0.039 0.000 3.055 27 T HA 0.280 4.630 4.350 -0.000 0.000 0.265 27 T C 1.815 176.534 174.700 0.031 0.000 1.111 27 T CA 1.166 63.285 62.100 0.031 0.000 1.118 27 T CB -0.014 68.875 68.868 0.035 0.000 0.909 27 T HN 2.127 nan 8.240 nan 0.000 0.501 28 G N 0.725 109.549 108.800 0.040 0.000 2.179 28 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 28 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 28 G C 0.610 175.540 174.900 0.050 0.000 0.990 28 G CA 0.449 45.567 45.100 0.029 0.000 0.646 28 G HN 0.531 nan 8.290 nan 0.000 0.517 29 E N -0.577 119.683 120.200 0.101 0.000 2.072 29 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 29 E C 2.506 179.189 176.600 0.138 0.000 0.985 29 E CA 1.348 57.846 56.400 0.163 0.000 0.801 29 E CB -0.082 29.765 29.700 0.246 0.000 0.750 29 E HN 0.461 nan 8.360 nan 0.000 0.452 30 L N 0.702 121.979 121.223 0.090 0.000 2.046 30 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 30 L C 2.265 179.050 176.870 -0.142 0.000 1.077 30 L CA 1.876 56.594 54.840 -0.204 0.000 0.747 30 L CB -0.778 41.123 42.059 -0.262 0.000 0.896 30 L HN 0.073 nan 8.230 nan 0.000 0.432 31 T N -0.682 113.832 114.554 -0.067 0.000 2.684 31 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 31 T C 1.840 176.502 174.700 -0.063 0.000 1.036 31 T CA 1.552 63.614 62.100 -0.064 0.000 1.148 31 T CB -0.145 68.700 68.868 -0.038 0.000 0.863 31 T HN 0.410 nan 8.240 nan 0.000 0.436 32 Q N 0.452 120.234 119.800 -0.031 0.000 2.050 32 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 32 Q C 2.460 178.431 176.000 -0.050 0.000 0.980 32 Q CA 1.058 56.850 55.803 -0.017 0.000 0.840 32 Q CB -0.769 27.988 28.738 0.032 0.000 0.898 32 Q HN 0.475 nan 8.270 nan 0.000 0.424 33 L N 0.493 121.675 121.223 -0.068 0.000 1.990 33 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 33 L C 2.348 179.103 176.870 -0.191 0.000 1.072 33 L CA 1.262 56.029 54.840 -0.122 0.000 0.755 33 L CB -0.296 41.663 42.059 -0.168 0.000 0.889 33 L HN 0.199 nan 8.230 nan 0.000 0.432 34 L N -0.315 120.785 121.223 -0.206 0.000 2.131 34 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 34 L C 2.209 178.938 176.870 -0.235 0.000 1.092 34 L CA 0.983 55.672 54.840 -0.252 0.000 0.759 34 L CB -0.679 41.255 42.059 -0.207 0.000 0.903 34 L HN 0.390 nan 8.230 nan 0.000 0.435 35 N N -0.715 117.890 118.700 -0.159 0.000 2.216 35 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 35 N C 2.053 177.496 175.510 -0.111 0.000 1.017 35 N CA 1.130 54.108 53.050 -0.120 0.000 0.861 35 N CB -0.248 38.196 38.487 -0.071 0.000 0.986 35 N HN 0.086 nan 8.380 nan 0.000 0.428 36 S N 0.892 116.523 115.700 -0.115 0.000 2.356 36 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 36 S C 1.834 176.332 174.600 -0.170 0.000 1.032 36 S CA 0.569 58.700 58.200 -0.115 0.000 1.005 36 S CB -0.337 62.800 63.200 -0.104 0.000 0.867 36 S HN 0.191 nan 8.310 nan 0.000 0.449 37 L N 1.482 122.554 121.223 -0.252 0.000 2.083 37 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 37 L C 2.560 179.256 176.870 -0.290 0.000 1.083 37 L CA 1.714 56.341 54.840 -0.355 0.000 0.752 37 L CB -0.882 40.840 42.059 -0.561 0.000 0.899 37 L HN 0.595 nan 8.230 nan 0.000 0.433 38 C N -1.838 117.313 119.300 -0.249 0.000 2.450 38 C HA -0.096 4.364 4.460 -0.000 0.000 0.279 38 C C 2.600 177.618 174.990 0.047 0.000 1.335 38 C CA 1.152 60.078 59.018 -0.153 0.000 1.749 38 C CB -1.151 26.460 27.740 -0.215 0.000 1.963 38 C HN 0.600 nan 8.230 nan 0.000 0.501 39 T N 1.460 116.008 114.554 -0.011 0.000 2.708 39 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 39 T C 2.301 177.002 174.700 0.002 0.000 1.037 39 T CA 1.948 64.054 62.100 0.010 0.000 1.146 39 T CB -0.658 68.198 68.868 -0.020 0.000 0.865 39 T HN 0.751 nan 8.240 nan 0.000 0.435 40 A N 1.013 123.805 122.820 -0.048 0.000 1.908 40 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 40 A C 2.586 180.171 177.584 0.002 0.000 1.181 40 A CA 1.580 53.582 52.037 -0.057 0.000 0.627 40 A CB -1.157 17.762 19.000 -0.134 0.000 0.818 40 A HN 0.353 nan 8.150 nan 0.000 0.445 41 V N 0.132 120.072 119.914 0.044 0.000 2.343 41 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 41 V C 2.473 178.719 176.094 0.254 0.000 1.051 41 V CA 2.387 64.804 62.300 0.195 0.000 1.036 41 V CB -0.635 31.305 31.823 0.195 0.000 0.654 41 V HN 0.560 nan 8.190 nan 0.000 0.451 42 K N 0.028 120.548 120.400 0.200 0.000 2.097 42 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 42 K C 2.250 178.867 176.600 0.028 0.000 1.049 42 K CA 1.487 57.829 56.287 0.092 0.000 0.933 42 K CB -0.339 32.183 32.500 0.037 0.000 0.717 42 K HN 0.495 nan 8.250 nan 0.000 0.442 43 A N 1.283 124.111 122.820 0.014 0.000 1.929 43 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 43 A C 2.080 179.634 177.584 -0.049 0.000 1.176 43 A CA 0.913 52.938 52.037 -0.021 0.000 0.628 43 A CB -0.424 18.562 19.000 -0.024 0.000 0.816 43 A HN 0.136 nan 8.150 nan 0.000 0.444 44 I N -0.688 119.849 120.570 -0.054 0.000 2.179 44 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 44 I C 2.805 178.741 176.117 -0.301 0.000 1.088 44 I CA 1.529 62.734 61.300 -0.159 0.000 1.357 44 I CB -0.283 37.636 38.000 -0.136 0.000 1.051 44 I HN 0.374 nan 8.210 nan 0.000 0.409 45 S N -0.149 115.428 115.700 -0.206 0.000 2.370 45 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 45 S C 2.271 176.804 174.600 -0.111 0.000 1.033 45 S CA 2.038 60.137 58.200 -0.169 0.000 1.011 45 S CB -0.327 62.949 63.200 0.125 0.000 0.852 45 S HN 0.480 nan 8.310 nan 0.000 0.457 46 S N 0.346 116.002 115.700 -0.073 0.000 2.383 46 S HA 0.044 4.514 4.470 -0.000 0.000 0.227 46 S C 1.986 176.552 174.600 -0.056 0.000 1.026 46 S CA 1.327 59.496 58.200 -0.051 0.000 0.981 46 S CB -0.583 62.594 63.200 -0.038 0.000 0.818 46 S HN 0.657 nan 8.310 nan 0.000 0.472 47 A N 0.607 123.379 122.820 -0.080 0.000 1.930 47 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 47 A C 2.302 179.839 177.584 -0.080 0.000 1.176 47 A CA 1.330 53.327 52.037 -0.067 0.000 0.632 47 A CB -0.870 18.089 19.000 -0.068 0.000 0.819 47 A HN 0.426 nan 8.150 nan 0.000 0.445 48 V N 0.066 119.892 119.914 -0.146 0.000 2.295 48 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 48 V C 2.415 178.470 176.094 -0.065 0.000 1.049 48 V CA 2.182 64.398 62.300 -0.141 0.000 1.024 48 V CB -0.742 30.905 31.823 -0.293 0.000 0.648 48 V HN 0.450 nan 8.190 nan 0.000 0.447 49 R N 0.196 120.664 120.500 -0.054 0.000 2.346 49 R HA 0.066 4.406 4.340 -0.000 0.000 0.199 49 R C 0.710 177.004 176.300 -0.011 0.000 1.015 49 R CA 0.082 56.172 56.100 -0.017 0.000 1.058 49 R CB -0.376 29.919 30.300 -0.008 0.000 0.921 49 R HN 0.303 nan 8.270 nan 0.000 0.475 50 K N -1.635 118.757 120.400 -0.013 0.000 3.192 50 K HA -0.183 4.137 4.320 -0.000 0.000 0.278 50 K C -0.504 176.105 176.600 0.016 0.000 1.164 50 K CA 0.935 57.226 56.287 0.006 0.000 0.816 50 K CB -2.486 30.019 32.500 0.009 0.000 1.256 50 K HN 0.354 nan 8.250 nan 0.000 0.497 51 A N 0.206 123.031 122.820 0.008 0.000 2.524 51 A HA 0.442 4.762 4.320 -0.000 0.000 0.250 51 A C 1.575 179.187 177.584 0.046 0.000 1.078 51 A CA 1.275 53.324 52.037 0.020 0.000 0.761 51 A CB 0.017 19.021 19.000 0.006 0.000 1.012 51 A HN 1.199 nan 8.150 nan 0.000 0.500 52 G N 1.801 110.651 108.800 0.084 0.000 2.176 52 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 52 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 52 G C 0.881 175.891 174.900 0.184 0.000 0.979 52 G CA 0.409 45.606 45.100 0.161 0.000 0.641 52 G HN 1.139 nan 8.290 nan 0.000 0.530 53 I N 0.633 121.281 120.570 0.129 0.000 2.361 53 I HA 0.018 4.188 4.170 -0.000 0.000 0.251 53 I C 2.815 179.057 176.117 0.209 0.000 1.133 53 I CA 1.968 63.368 61.300 0.167 0.000 1.413 53 I CB -0.263 37.810 38.000 0.123 0.000 1.073 53 I HN 0.374 nan 8.210 nan 0.000 0.424 54 A N 0.282 123.161 122.820 0.099 0.000 1.986 54 A HA -0.284 4.036 4.320 -0.000 0.000 0.220 54 A C 2.086 179.665 177.584 -0.009 0.000 1.171 54 A CA 1.790 53.839 52.037 0.019 0.000 0.640 54 A CB -1.034 17.907 19.000 -0.098 0.000 0.811 54 A HN 0.597 nan 8.150 nan 0.000 0.451 55 H N -0.973 118.143 119.070 0.076 0.000 2.389 55 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 55 H C 2.027 177.376 175.328 0.033 0.000 1.081 55 H CA 1.290 57.366 56.048 0.046 0.000 1.345 55 H CB -0.208 29.568 29.762 0.024 0.000 1.393 55 H HN 0.282 nan 8.280 nan 0.000 0.520 56 L N 0.285 121.600 121.223 0.154 0.000 2.079 56 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 56 L C 1.454 178.235 176.870 -0.150 0.000 1.081 56 L CA 1.661 56.500 54.840 -0.002 0.000 0.752 56 L CB -0.964 41.095 42.059 -0.001 0.000 0.896 56 L HN 0.307 nan 8.230 nan 0.000 0.433 57 Y N -0.599 119.705 120.300 0.007 0.000 2.461 57 Y HA 0.284 4.834 4.550 -0.000 0.000 0.277 57 Y C 1.558 177.447 175.900 -0.018 0.000 1.182 57 Y CA 0.484 58.579 58.100 -0.008 0.000 1.276 57 Y CB 0.082 38.533 38.460 -0.014 0.000 1.087 57 Y HN 0.325 nan 8.280 nan 0.000 0.519 58 G N 0.425 109.260 108.800 0.059 0.000 2.141 58 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.195 58 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.195 58 G C 0.987 175.887 174.900 0.001 0.000 1.012 58 G CA 0.307 45.422 45.100 0.024 0.000 0.696 58 G HN 0.507 nan 8.290 nan 0.000 0.508 59 I N -0.177 120.365 120.570 -0.047 0.000 2.361 59 I HA 0.096 4.266 4.170 -0.000 0.000 0.251 59 I C 2.300 178.376 176.117 -0.068 0.000 1.133 59 I CA 2.105 63.345 61.300 -0.101 0.000 1.413 59 I CB 0.039 37.897 38.000 -0.237 0.000 1.073 59 I HN 0.415 nan 8.210 nan 0.000 0.424 60 A N 0.372 123.174 122.820 -0.029 0.000 2.387 60 A HA 0.532 4.852 4.320 -0.000 0.000 0.234 60 A C 0.814 178.415 177.584 0.029 0.000 1.253 60 A CA 0.464 52.518 52.037 0.029 0.000 0.894 60 A CB -0.395 18.670 19.000 0.108 0.000 0.963 60 A HN 0.624 nan 8.150 nan 0.000 0.508 73 L N 2.661 123.885 121.223 0.002 0.000 2.056 73 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 73 L C 1.485 178.355 176.870 -0.001 0.000 1.078 73 L CA 2.456 57.292 54.840 -0.006 0.000 0.749 73 L CB -0.553 41.501 42.059 -0.009 0.000 0.901 73 L HN 0.885 nan 8.230 nan 0.000 0.433 74 D N -1.654 118.752 120.400 0.011 0.000 2.144 74 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 74 D C 2.051 178.364 176.300 0.023 0.000 0.984 74 D CA 1.334 55.348 54.000 0.022 0.000 0.834 74 D CB -0.902 39.913 40.800 0.024 0.000 0.955 74 D HN 0.215 nan 8.370 nan 0.000 0.465 75 V N 0.390 120.312 119.914 0.013 0.000 2.307 75 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 75 V C 2.507 178.609 176.094 0.014 0.000 1.045 75 V CA 1.365 63.672 62.300 0.012 0.000 1.024 75 V CB -0.668 31.157 31.823 0.004 0.000 0.651 75 V HN 0.167 nan 8.190 nan 0.000 0.449 76 L N 0.229 121.454 121.223 0.004 0.000 2.046 76 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 76 L C 2.512 179.381 176.870 -0.002 0.000 1.077 76 L CA 2.148 56.986 54.840 -0.004 0.000 0.747 76 L CB -0.630 41.420 42.059 -0.014 0.000 0.896 76 L HN 0.289 nan 8.230 nan 0.000 0.432 77 S N -0.273 115.430 115.700 0.004 0.000 2.368 77 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 77 S C 1.789 176.419 174.600 0.049 0.000 1.030 77 S CA 1.465 59.673 58.200 0.014 0.000 0.999 77 S CB -0.631 62.585 63.200 0.027 0.000 0.844 77 S HN 0.608 nan 8.310 nan 0.000 0.459 78 N N 1.608 120.358 118.700 0.084 0.000 2.058 78 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 78 N C 1.172 176.741 175.510 0.099 0.000 1.037 78 N CA 1.617 54.757 53.050 0.151 0.000 0.848 78 N CB -0.361 38.196 38.487 0.117 0.000 1.021 78 N HN 0.133 nan 8.380 nan 0.000 0.422 79 D N 0.122 120.551 120.400 0.047 0.000 2.123 79 D HA -0.142 4.497 4.640 -0.000 0.000 0.196 79 D C 2.044 178.339 176.300 -0.009 0.000 0.992 79 D CA 0.701 54.713 54.000 0.020 0.000 0.833 79 D CB -0.362 40.442 40.800 0.006 0.000 0.954 79 D HN 0.320 nan 8.370 nan 0.000 0.455 80 L N 0.155 121.365 121.223 -0.021 0.000 1.994 80 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 80 L C 2.583 179.394 176.870 -0.098 0.000 1.071 80 L CA 0.835 55.644 54.840 -0.051 0.000 0.745 80 L CB -0.416 41.615 42.059 -0.046 0.000 0.892 80 L HN -0.040 nan 8.230 nan 0.000 0.431 81 V N -0.840 118.989 119.914 -0.142 0.000 2.295 81 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 81 V C 2.589 178.513 176.094 -0.284 0.000 1.049 81 V CA 1.535 63.633 62.300 -0.336 0.000 1.024 81 V CB -0.461 30.956 31.823 -0.677 0.000 0.648 81 V HN 0.354 nan 8.190 nan 0.000 0.447 82 M N 0.295 119.839 119.600 -0.094 0.000 2.073 82 M HA -0.241 4.239 4.480 -0.000 0.000 0.258 82 M C 2.149 178.423 176.300 -0.042 0.000 1.070 82 M CA 2.317 57.626 55.300 0.015 0.000 1.103 82 M CB -1.732 30.926 32.600 0.097 0.000 1.321 82 M HN 0.513 nan 8.290 nan 0.000 0.405 83 N N -0.359 118.311 118.700 -0.050 0.000 2.188 83 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 83 N C 1.550 177.009 175.510 -0.084 0.000 1.018 83 N CA 1.229 54.243 53.050 -0.059 0.000 0.858 83 N CB 0.094 38.553 38.487 -0.045 0.000 0.989 83 N HN 0.092 nan 8.380 nan 0.000 0.426 84 M N 0.071 119.610 119.600 -0.101 0.000 2.175 84 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 84 M C 1.885 178.112 176.300 -0.120 0.000 1.063 84 M CA 1.030 56.266 55.300 -0.107 0.000 1.119 84 M CB -0.996 31.531 32.600 -0.122 0.000 1.377 84 M HN 0.261 nan 8.290 nan 0.000 0.415 85 L N -0.546 120.591 121.223 -0.143 0.000 2.044 85 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 85 L C 2.419 179.227 176.870 -0.103 0.000 1.075 85 L CA 1.089 55.855 54.840 -0.124 0.000 0.747 85 L CB -0.594 41.386 42.059 -0.132 0.000 0.903 85 L HN 0.263 nan 8.230 nan 0.000 0.435 86 K N 0.197 120.533 120.400 -0.107 0.000 2.074 86 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 86 K C 2.111 178.541 176.600 -0.282 0.000 1.048 86 K CA 1.889 58.086 56.287 -0.151 0.000 0.926 86 K CB -0.234 32.193 32.500 -0.123 0.000 0.713 86 K HN 0.349 nan 8.250 nan 0.000 0.444 87 S N 0.149 115.706 115.700 -0.239 0.000 2.603 87 S HA -0.030 4.440 4.470 -0.000 0.000 0.220 87 S C 1.747 176.256 174.600 -0.151 0.000 0.967 87 S CA 0.684 58.709 58.200 -0.293 0.000 0.920 87 S CB 0.004 63.128 63.200 -0.127 0.000 0.773 87 S HN 0.265 nan 8.310 nan 0.000 0.529 88 S N 0.842 116.488 115.700 -0.090 0.000 2.481 88 S HA 0.072 4.542 4.470 -0.000 0.000 0.231 88 S C 0.757 175.490 174.600 0.221 0.000 0.996 88 S CA 0.244 58.475 58.200 0.053 0.000 0.942 88 S CB -1.222 61.977 63.200 -0.002 0.000 0.768 88 S HN 0.551 nan 8.310 nan 0.000 0.520 89 F N -0.326 119.629 119.950 0.008 0.000 3.006 89 F HA -0.293 4.234 4.527 -0.000 0.000 0.289 89 F C 1.399 177.223 175.800 0.040 0.000 0.772 89 F CA 0.413 58.425 58.000 0.019 0.000 1.162 89 F CB -1.710 37.297 39.000 0.012 0.000 1.382 89 F HN 0.428 nan 8.300 nan 0.000 0.406 90 A N -0.941 121.976 122.820 0.162 0.000 2.431 90 A HA 0.451 4.771 4.320 -0.000 0.000 0.239 90 A C 0.994 178.703 177.584 0.208 0.000 1.230 90 A CA 0.866 53.022 52.037 0.198 0.000 0.928 90 A CB 0.121 19.233 19.000 0.187 0.000 1.006 90 A HN 0.385 nan 8.150 nan 0.000 0.520 91 T N -4.081 110.543 114.554 0.117 0.000 2.907 91 T HA 0.451 4.801 4.350 -0.000 0.000 0.292 91 T C 0.589 175.329 174.700 0.067 0.000 1.043 91 T CA -0.053 62.116 62.100 0.114 0.000 1.003 91 T CB 1.398 70.317 68.868 0.085 0.000 1.084 91 T HN 0.629 nan 8.240 nan 0.000 0.483 92 C N 0.639 119.982 119.300 0.071 0.000 2.878 92 C HA 0.643 5.103 4.460 -0.000 0.000 0.490 92 C C 0.140 175.157 174.990 0.045 0.000 1.339 92 C CA -0.329 58.714 59.018 0.042 0.000 2.353 92 C CB -0.590 27.167 27.740 0.029 0.000 3.174 92 C HN 0.665 nan 8.230 nan 0.000 0.569 93 V N 2.474 122.428 119.914 0.067 0.000 2.531 93 V HA 0.571 4.691 4.120 -0.000 0.000 0.301 93 V C -0.879 175.274 176.094 0.098 0.000 1.034 93 V CA -0.160 62.179 62.300 0.064 0.000 0.865 93 V CB 1.713 33.565 31.823 0.048 0.000 0.995 93 V HN 0.403 nan 8.190 nan 0.000 0.424 94 L N 5.223 126.500 121.223 0.090 0.000 2.343 94 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 94 L C -0.753 176.133 176.870 0.027 0.000 0.996 94 L CA -0.718 54.203 54.840 0.134 0.000 0.831 94 L CB 2.044 44.226 42.059 0.204 0.000 1.232 94 L HN 0.338 nan 8.230 nan 0.000 0.413 95 V N 2.061 121.953 119.914 -0.036 0.000 2.370 95 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 95 V C 0.095 175.821 176.094 -0.613 0.000 1.023 95 V CA -0.191 61.993 62.300 -0.193 0.000 0.857 95 V CB 1.644 33.419 31.823 -0.080 0.000 0.985 95 V HN 0.791 nan 8.190 nan 0.000 0.443 96 S N 2.879 118.164 115.700 -0.691 0.000 2.513 96 S HA 0.321 4.791 4.470 -0.000 0.000 0.299 96 S C 0.917 175.120 174.600 -0.661 0.000 1.087 96 S CA -0.537 57.033 58.200 -1.050 0.000 1.012 96 S CB 1.756 64.457 63.200 -0.831 0.000 1.044 96 S HN 0.841 nan 8.310 nan 0.000 0.485 97 E N 2.250 121.889 120.200 -0.935 0.000 2.147 97 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 97 E C 0.875 177.326 176.600 -0.249 0.000 1.005 97 E CA 1.539 57.625 56.400 -0.525 0.000 0.810 97 E CB 0.056 29.556 29.700 -0.334 0.000 0.736 97 E HN 0.702 nan 8.360 nan 0.000 0.460 98 E N 0.664 120.737 120.200 -0.212 0.000 2.347 98 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 98 E C -0.097 176.439 176.600 -0.107 0.000 1.008 98 E CA 0.449 56.776 56.400 -0.121 0.000 0.852 98 E CB 0.043 29.708 29.700 -0.059 0.000 0.783 98 E HN 0.284 nan 8.360 nan 0.000 0.505 99 D N 0.745 121.085 120.400 -0.100 0.000 2.344 99 D HA 0.066 4.706 4.640 -0.000 0.000 0.239 99 D C 0.877 177.202 176.300 0.042 0.000 1.064 99 D CA -0.214 53.763 54.000 -0.038 0.000 0.829 99 D CB 2.090 42.876 40.800 -0.025 0.000 1.129 99 D HN -0.120 nan 8.370 nan 0.000 0.506 100 K N 1.699 122.063 120.400 -0.059 0.000 2.044 100 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 100 K C 0.439 176.945 176.600 -0.156 0.000 1.049 100 K CA 1.292 57.486 56.287 -0.155 0.000 0.927 100 K CB 0.239 32.521 32.500 -0.362 0.000 0.713 100 K HN 0.495 nan 8.250 nan 0.000 0.443 101 H N -1.287 117.842 119.070 0.099 0.000 2.595 101 H HA 0.372 4.928 4.556 -0.000 0.000 0.346 101 H C -0.578 174.755 175.328 0.009 0.000 1.181 101 H CA -0.513 55.563 56.048 0.046 0.000 1.242 101 H CB 1.384 31.160 29.762 0.024 0.000 1.652 101 H HN 0.259 nan 8.280 nan 0.000 0.548 102 A N 1.744 124.633 122.820 0.114 0.000 2.483 102 A HA 0.164 4.484 4.320 -0.000 0.000 0.238 102 A C 0.142 177.760 177.584 0.056 0.000 1.070 102 A CA -0.148 51.913 52.037 0.040 0.000 0.770 102 A CB -0.275 18.735 19.000 0.017 0.000 1.008 102 A HN 0.399 nan 8.150 nan 0.000 0.497 103 I N 3.442 124.035 120.570 0.039 0.000 2.315 103 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 103 I C -0.099 176.040 176.117 0.036 0.000 1.006 103 I CA -0.695 60.631 61.300 0.042 0.000 1.265 103 I CB 0.827 38.856 38.000 0.048 0.000 1.387 103 I HN 0.325 nan 8.210 nan 0.000 0.475 104 I N 7.403 127.988 120.570 0.024 0.000 2.297 104 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 104 I C 0.457 176.580 176.117 0.010 0.000 1.033 104 I CA -0.643 60.667 61.300 0.016 0.000 1.253 104 I CB 0.926 38.929 38.000 0.007 0.000 1.396 104 I HN 0.090 nan 8.210 nan 0.000 0.476 105 V N 6.925 126.844 119.914 0.008 0.000 2.694 105 V HA -0.067 4.053 4.120 -0.000 0.000 0.306 105 V C 1.063 177.147 176.094 -0.016 0.000 1.054 105 V CA -0.451 61.842 62.300 -0.011 0.000 1.161 105 V CB 0.097 31.908 31.823 -0.020 0.000 0.916 105 V HN 0.882 nan 8.190 nan 0.000 0.490 106 E N 6.369 126.553 120.200 -0.027 0.000 2.437 106 E HA 0.001 4.351 4.350 -0.000 0.000 0.263 106 E C -1.968 174.627 176.600 -0.009 0.000 1.030 106 E CA -1.033 55.357 56.400 -0.018 0.000 0.934 106 E CB 0.216 29.903 29.700 -0.022 0.000 0.943 106 E HN 0.388 nan 8.360 nan 0.000 0.444 107 P HA -0.245 nan 4.420 nan 0.000 0.216 107 P C 0.690 178.015 177.300 0.042 0.000 1.157 107 P CA 1.412 64.524 63.100 0.020 0.000 0.880 107 P CB 0.097 31.809 31.700 0.019 0.000 0.791 108 E N -0.412 119.819 120.200 0.052 0.000 2.338 108 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 108 E C 1.155 177.871 176.600 0.194 0.000 1.007 108 E CA 1.007 57.475 56.400 0.113 0.000 0.849 108 E CB -0.416 29.352 29.700 0.113 0.000 0.774 108 E HN 0.466 nan 8.360 nan 0.000 0.506 109 K N 0.411 120.831 120.400 0.032 0.000 2.387 109 K HA 0.199 4.519 4.320 -0.000 0.000 0.203 109 K C 0.354 176.924 176.600 -0.049 0.000 1.030 109 K CA -0.244 55.937 56.287 -0.176 0.000 1.099 109 K CB 0.904 33.094 32.500 -0.516 0.000 0.863 109 K HN -0.108 nan 8.250 nan 0.000 0.529 110 R N 1.252 121.775 120.500 0.038 0.000 2.489 110 R HA 0.135 4.475 4.340 -0.000 0.000 0.287 110 R C 0.534 176.884 176.300 0.082 0.000 1.053 110 R CA 0.025 56.150 56.100 0.042 0.000 1.036 110 R CB 0.846 31.166 30.300 0.033 0.000 0.966 110 R HN 0.152 nan 8.270 nan 0.000 0.432 111 G N 0.904 109.748 108.800 0.073 0.000 3.209 111 G HA2 0.187 4.147 3.960 -0.000 0.000 0.236 111 G HA3 0.187 4.147 3.960 -0.000 0.000 0.236 111 G C -0.029 174.879 174.900 0.013 0.000 1.329 111 G CA -0.592 44.553 45.100 0.075 0.000 1.015 111 G HN 0.613 nan 8.290 nan 0.000 0.571 112 K N -1.293 119.064 120.400 -0.073 0.000 2.358 112 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 112 K C -0.760 175.658 176.600 -0.303 0.000 1.025 112 K CA -0.066 56.084 56.287 -0.228 0.000 1.104 112 K CB 0.150 32.441 32.500 -0.349 0.000 0.855 112 K HN 0.324 nan 8.250 nan 0.000 0.531 113 Y N 1.038 121.368 120.300 0.051 0.000 2.387 113 Y HA 0.346 4.896 4.550 -0.000 0.000 0.330 113 Y C 0.030 175.980 175.900 0.084 0.000 1.133 113 Y CA -1.179 56.961 58.100 0.066 0.000 1.152 113 Y CB 1.785 40.275 38.460 0.050 0.000 1.215 113 Y HN -0.302 nan 8.280 nan 0.000 0.466 114 V N 3.922 124.016 119.914 0.300 0.000 2.435 114 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 114 V C -0.637 175.640 176.094 0.305 0.000 1.030 114 V CA -0.840 61.611 62.300 0.252 0.000 0.881 114 V CB 1.400 33.352 31.823 0.216 0.000 0.983 114 V HN 0.512 nan 8.190 nan 0.000 0.445 115 V N 3.599 123.672 119.914 0.265 0.000 2.531 115 V HA 0.423 4.543 4.120 -0.000 0.000 0.301 115 V C -0.363 175.939 176.094 0.346 0.000 1.034 115 V CA -0.490 61.987 62.300 0.295 0.000 0.865 115 V CB 1.728 33.694 31.823 0.240 0.000 0.995 115 V HN 0.965 nan 8.190 nan 0.000 0.424 116 C N 6.313 125.828 119.300 0.359 0.000 2.322 116 C HA 0.880 5.340 4.460 -0.000 0.000 0.324 116 C C -0.271 174.944 174.990 0.375 0.000 1.284 116 C CA -0.851 58.337 59.018 0.284 0.000 1.606 116 C CB -0.339 27.606 27.740 0.341 0.000 2.251 116 C HN 0.840 nan 8.230 nan 0.000 0.502 117 F N 0.205 120.215 119.950 0.101 0.000 2.613 117 F HA 0.666 5.193 4.527 0.000 0.000 0.310 117 F C -0.892 174.853 175.800 -0.092 0.000 1.085 117 F CA -1.103 56.961 58.000 0.105 0.000 0.945 117 F CB 1.006 40.070 39.000 0.107 0.000 1.298 117 F HN 0.300 nan 8.300 nan 0.000 0.455 118 D N 3.481 124.013 120.400 0.220 0.000 2.392 118 D HA 0.355 4.995 4.640 -0.000 0.000 0.228 118 D C -1.872 174.608 176.300 0.301 0.000 1.074 118 D CA -2.401 51.677 54.000 0.130 0.000 0.838 118 D CB 2.208 43.160 40.800 0.252 0.000 1.067 118 D HN 0.294 nan 8.370 nan 0.000 0.511 119 P HA -0.021 nan 4.420 nan 0.000 0.219 119 P C 0.470 177.909 177.300 0.230 0.000 1.150 119 P CA 0.254 63.550 63.100 0.326 0.000 0.814 119 P CB 0.889 32.775 31.700 0.310 0.000 0.787 120 L N 0.472 121.803 121.223 0.181 0.000 2.475 120 L HA 0.355 4.695 4.340 -0.000 0.000 0.253 120 L C -0.629 176.328 176.870 0.145 0.000 1.483 120 L CA -0.761 54.178 54.840 0.166 0.000 0.869 120 L CB 0.196 42.313 42.059 0.097 0.000 1.086 120 L HN -0.219 nan 8.230 nan 0.000 0.514 121 D N 1.708 122.207 120.400 0.164 0.000 2.424 121 D HA 0.338 4.978 4.640 -0.000 0.000 0.244 121 D C 1.105 177.467 176.300 0.103 0.000 1.134 121 D CA 1.507 55.584 54.000 0.128 0.000 0.881 121 D CB 1.235 42.107 40.800 0.119 0.000 1.191 121 D HN 0.791 nan 8.370 nan 0.000 0.445 122 G N 2.458 111.310 108.800 0.086 0.000 2.175 122 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.244 122 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.244 122 G C 1.045 175.986 174.900 0.069 0.000 0.982 122 G CA 0.816 45.958 45.100 0.070 0.000 0.641 122 G HN 0.656 nan 8.290 nan 0.000 0.527 123 S N 0.794 116.538 115.700 0.072 0.000 2.474 123 S HA -0.001 4.469 4.470 -0.000 0.000 0.235 123 S C 2.560 177.190 174.600 0.051 0.000 0.997 123 S CA 1.687 59.923 58.200 0.060 0.000 0.949 123 S CB -0.436 62.798 63.200 0.056 0.000 0.766 123 S HN 1.684 nan 8.310 nan 0.000 0.517 124 S N 2.718 118.451 115.700 0.055 0.000 2.387 124 S HA -0.147 4.323 4.470 -0.000 0.000 0.230 124 S C 1.152 175.782 174.600 0.050 0.000 1.035 124 S CA 1.411 59.642 58.200 0.052 0.000 1.014 124 S CB -0.967 62.269 63.200 0.061 0.000 0.836 124 S HN 0.794 nan 8.310 nan 0.000 0.466 125 N N 0.377 119.109 118.700 0.052 0.000 2.279 125 N HA 0.423 5.163 4.740 -0.000 0.000 0.226 125 N C 0.853 176.387 175.510 0.040 0.000 1.126 125 N CA -0.067 53.010 53.050 0.046 0.000 0.846 125 N CB 0.153 38.669 38.487 0.048 0.000 1.050 125 N HN 0.337 nan 8.380 nan 0.000 0.502 126 I N 0.614 121.208 120.570 0.040 0.000 3.001 126 I HA -0.169 4.001 4.170 -0.000 0.000 0.268 126 I C 0.732 176.868 176.117 0.032 0.000 1.267 126 I CA 0.981 62.303 61.300 0.037 0.000 1.472 126 I CB 0.155 38.177 38.000 0.036 0.000 1.089 126 I HN 0.179 nan 8.210 nan 0.000 0.468 127 D N 0.329 120.748 120.400 0.032 0.000 2.310 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 127 D C 1.847 178.162 176.300 0.026 0.000 0.965 127 D CA 1.177 55.194 54.000 0.030 0.000 0.879 127 D CB -0.122 40.697 40.800 0.031 0.000 0.921 127 D HN 0.562 nan 8.370 nan 0.000 0.510 128 C N -0.621 118.694 119.300 0.026 0.000 2.780 128 C HA 0.456 4.916 4.460 -0.000 0.000 0.287 128 C C 1.312 176.314 174.990 0.020 0.000 1.288 128 C CA -0.609 58.422 59.018 0.021 0.000 1.713 128 C CB -1.337 26.416 27.740 0.022 0.000 1.955 128 C HN 0.316 nan 8.230 nan 0.000 0.613 129 L N -0.595 120.642 121.223 0.023 0.000 4.040 129 L HA -0.160 4.180 4.340 -0.000 0.000 0.410 129 L C 0.654 177.542 176.870 0.029 0.000 1.187 129 L CA 0.299 55.154 54.840 0.025 0.000 0.956 129 L CB -2.269 39.801 42.059 0.018 0.000 2.022 129 L HN 0.504 nan 8.230 nan 0.000 0.897 130 V N 0.824 120.756 119.914 0.029 0.000 2.901 130 V HA 0.061 4.181 4.120 -0.000 0.000 0.307 130 V C 1.377 177.498 176.094 0.044 0.000 1.084 130 V CA 0.719 63.036 62.300 0.028 0.000 1.184 130 V CB 1.599 33.434 31.823 0.020 0.000 0.941 130 V HN 0.386 nan 8.190 nan 0.000 0.493 131 S N 4.632 120.358 115.700 0.043 0.000 2.593 131 S HA 0.202 4.672 4.470 -0.000 0.000 0.300 131 S C -0.171 174.474 174.600 0.076 0.000 1.267 131 S CA 0.267 58.505 58.200 0.063 0.000 1.065 131 S CB 0.302 63.523 63.200 0.036 0.000 0.807 131 S HN 1.048 nan 8.310 nan 0.000 0.499 132 V N 0.879 120.882 119.914 0.147 0.000 3.158 132 V HA 1.114 5.234 4.120 -0.000 0.000 0.315 132 V C 0.364 176.614 176.094 0.258 0.000 1.148 132 V CA -0.486 61.927 62.300 0.188 0.000 1.042 132 V CB 1.720 33.665 31.823 0.203 0.000 1.101 132 V HN 0.942 nan 8.190 nan 0.000 0.448 133 G N -0.731 108.221 108.800 0.253 0.000 2.608 133 G HA2 0.603 4.563 3.960 -0.000 0.000 0.291 133 G HA3 0.603 4.563 3.960 -0.000 0.000 0.291 133 G C -1.271 173.793 174.900 0.273 0.000 1.425 133 G CA -0.375 44.815 45.100 0.149 0.000 0.787 133 G HN 0.851 nan 8.290 nan 0.000 0.484 134 T N 1.170 115.862 114.554 0.228 0.000 2.791 134 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 134 T C 0.005 174.891 174.700 0.310 0.000 0.999 134 T CA -0.080 62.200 62.100 0.300 0.000 0.952 134 T CB 0.743 69.806 68.868 0.324 0.000 0.938 134 T HN 0.400 nan 8.240 nan 0.000 0.444 135 I N 4.571 125.327 120.570 0.311 0.000 2.412 135 I HA 0.665 4.835 4.170 -0.000 0.000 0.296 135 I C -0.598 175.753 176.117 0.390 0.000 0.987 135 I CA -1.115 60.348 61.300 0.273 0.000 1.180 135 I CB 1.226 39.334 38.000 0.179 0.000 1.340 135 I HN 0.609 nan 8.210 nan 0.000 0.455 136 F N 2.645 122.692 119.950 0.161 0.000 2.601 136 F HA 0.918 5.445 4.527 -0.000 0.000 0.309 136 F C -0.385 175.448 175.800 0.056 0.000 1.089 136 F CA -0.931 57.154 58.000 0.142 0.000 0.940 136 F CB 1.527 40.567 39.000 0.067 0.000 1.273 136 F HN 0.420 nan 8.300 nan 0.000 0.450 137 G N 2.507 111.411 108.800 0.174 0.000 2.617 137 G HA2 0.691 4.651 3.960 -0.000 0.000 0.306 137 G HA3 0.691 4.651 3.960 -0.000 0.000 0.306 137 G C -1.912 172.955 174.900 -0.056 0.000 1.360 137 G CA -0.968 44.084 45.100 -0.080 0.000 0.983 137 G HN 0.763 nan 8.290 nan 0.000 0.496 138 I N 1.379 121.797 120.570 -0.254 0.000 2.406 138 I HA 0.399 4.569 4.170 -0.000 0.000 0.290 138 I C -1.052 174.874 176.117 -0.317 0.000 0.999 138 I CA -0.741 60.466 61.300 -0.155 0.000 1.124 138 I CB 1.676 39.608 38.000 -0.114 0.000 1.289 138 I HN 0.385 nan 8.210 nan 0.000 0.441 139 Y N 4.127 124.501 120.300 0.122 0.000 2.468 139 Y HA 0.557 5.107 4.550 -0.000 0.000 0.342 139 Y C 0.285 176.341 175.900 0.260 0.000 1.021 139 Y CA -0.888 57.296 58.100 0.140 0.000 1.079 139 Y CB 1.472 39.984 38.460 0.087 0.000 1.226 139 Y HN 0.410 nan 8.280 nan 0.000 0.460 140 R N 2.274 122.993 120.500 0.365 0.000 2.347 140 R HA 0.126 4.466 4.340 -0.000 0.000 0.304 140 R C -0.153 176.206 176.300 0.097 0.000 1.072 140 R CA -0.505 55.677 56.100 0.137 0.000 0.980 140 R CB 0.462 30.795 30.300 0.054 0.000 0.986 140 R HN 0.616 nan 8.270 nan 0.000 0.448 141 K N 3.535 123.946 120.400 0.018 0.000 2.491 141 K HA -0.148 4.172 4.320 -0.000 0.000 0.279 141 K C 0.474 177.071 176.600 -0.005 0.000 1.026 141 K CA 0.669 56.961 56.287 0.008 0.000 1.070 141 K CB 0.615 33.105 32.500 -0.016 0.000 0.887 141 K HN 0.543 nan 8.250 nan 0.000 0.481 142 K N 2.344 122.744 120.400 0.001 0.000 2.244 142 K HA 0.026 4.346 4.320 -0.000 0.000 0.200 142 K C 0.425 177.020 176.600 -0.008 0.000 1.052 142 K CA 0.085 56.372 56.287 0.001 0.000 0.980 142 K CB 0.299 32.801 32.500 0.004 0.000 0.838 142 K HN 0.496 nan 8.250 nan 0.000 0.481 143 S N 0.163 115.855 115.700 -0.013 0.000 2.601 143 S HA 0.045 4.515 4.470 -0.000 0.000 0.271 143 S C 0.819 175.411 174.600 -0.014 0.000 1.305 143 S CA -0.230 57.961 58.200 -0.014 0.000 1.022 143 S CB 1.341 64.531 63.200 -0.017 0.000 0.940 143 S HN 0.446 nan 8.310 nan 0.000 0.525 144 T N 0.406 114.953 114.554 -0.012 0.000 3.107 144 T HA 0.188 4.538 4.350 -0.000 0.000 0.249 144 T C 0.067 174.761 174.700 -0.010 0.000 1.096 144 T CA -0.341 61.752 62.100 -0.012 0.000 1.012 144 T CB -0.269 68.593 68.868 -0.010 0.000 0.977 144 T HN 0.429 nan 8.240 nan 0.000 0.527 145 D N 2.156 122.550 120.400 -0.011 0.000 2.361 145 D HA 0.265 4.905 4.640 -0.000 0.000 0.239 145 D C 0.388 176.683 176.300 -0.010 0.000 1.200 145 D CA -0.235 53.759 54.000 -0.010 0.000 0.915 145 D CB 0.410 41.203 40.800 -0.012 0.000 1.170 145 D HN 0.218 nan 8.370 nan 0.000 0.444 146 E N 1.232 121.427 120.200 -0.009 0.000 2.452 146 E HA 0.079 4.429 4.350 -0.000 0.000 0.261 146 E C -2.129 174.466 176.600 -0.008 0.000 0.987 146 E CA -0.997 55.399 56.400 -0.007 0.000 0.926 146 E CB 0.196 29.891 29.700 -0.007 0.000 0.934 146 E HN 0.118 nan 8.360 nan 0.000 0.452 147 P HA -0.011 nan 4.420 nan 0.000 0.264 147 P C -0.912 176.384 177.300 -0.006 0.000 1.193 147 P CA 0.118 63.216 63.100 -0.003 0.000 0.763 147 P CB 0.790 32.492 31.700 0.003 0.000 0.810 148 S N 0.455 116.151 115.700 -0.008 0.000 2.688 148 S HA 0.221 4.691 4.470 -0.000 0.000 0.275 148 S C 1.005 175.597 174.600 -0.013 0.000 1.175 148 S CA -0.681 57.511 58.200 -0.013 0.000 0.818 148 S CB 1.423 64.612 63.200 -0.018 0.000 1.157 148 S HN 0.373 nan 8.310 nan 0.000 0.482 149 E N 0.641 120.832 120.200 -0.015 0.000 2.160 149 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 149 E C 1.613 178.195 176.600 -0.031 0.000 0.991 149 E CA 1.210 57.600 56.400 -0.017 0.000 0.810 149 E CB -0.185 29.510 29.700 -0.008 0.000 0.742 149 E HN 0.599 nan 8.360 nan 0.000 0.466 150 K N 0.350 120.731 120.400 -0.032 0.000 2.160 150 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 150 K C 1.467 178.033 176.600 -0.057 0.000 1.047 150 K CA 1.468 57.730 56.287 -0.041 0.000 0.930 150 K CB 0.034 32.514 32.500 -0.033 0.000 0.720 150 K HN 0.181 nan 8.250 nan 0.000 0.450 151 D N -0.077 120.295 120.400 -0.047 0.000 2.350 151 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 151 D C 1.287 177.531 176.300 -0.095 0.000 0.968 151 D CA 0.774 54.742 54.000 -0.053 0.000 0.894 151 D CB 0.178 40.966 40.800 -0.020 0.000 0.909 151 D HN 0.244 nan 8.370 nan 0.000 0.520 152 A N -0.044 122.718 122.820 -0.097 0.000 2.267 152 A HA 0.142 4.462 4.320 -0.000 0.000 0.213 152 A C 1.575 179.027 177.584 -0.220 0.000 1.192 152 A CA -0.152 51.803 52.037 -0.136 0.000 0.851 152 A CB -0.036 18.934 19.000 -0.049 0.000 0.881 152 A HN 0.138 nan 8.150 nan 0.000 0.494 153 L N 1.120 122.237 121.223 -0.177 0.000 2.968 153 L HA 0.129 4.469 4.340 -0.000 0.000 0.235 153 L C -0.050 176.709 176.870 -0.185 0.000 1.323 153 L CA -0.124 54.624 54.840 -0.153 0.000 1.159 153 L CB -0.362 41.642 42.059 -0.092 0.000 1.523 153 L HN 0.443 nan 8.230 nan 0.000 0.468 154 Q N 1.567 121.166 119.800 -0.334 0.000 2.230 154 Q HA 0.359 4.699 4.340 -0.000 0.000 0.248 154 Q C -2.178 173.695 176.000 -0.212 0.000 0.915 154 Q CA -2.091 53.526 55.803 -0.310 0.000 0.900 154 Q CB 1.124 29.572 28.738 -0.483 0.000 1.229 154 Q HN 0.017 nan 8.270 nan 0.000 0.439 155 P HA -0.047 nan 4.420 nan 0.000 0.271 155 P C 0.395 177.802 177.300 0.179 0.000 1.218 155 P CA 0.111 63.238 63.100 0.045 0.000 0.780 155 P CB 0.672 32.401 31.700 0.048 0.000 0.901 156 G N 2.877 111.799 108.800 0.204 0.000 2.499 156 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.221 156 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.221 156 G C 1.551 176.601 174.900 0.249 0.000 1.109 156 G CA 0.192 45.452 45.100 0.267 0.000 0.749 156 G HN 0.424 nan 8.290 nan 0.000 0.568 157 R N 0.483 121.100 120.500 0.195 0.000 2.127 157 R HA -0.061 4.279 4.340 -0.000 0.000 0.238 157 R C 1.666 178.087 176.300 0.200 0.000 1.134 157 R CA 1.007 57.212 56.100 0.175 0.000 0.975 157 R CB -0.503 29.867 30.300 0.116 0.000 0.865 157 R HN 0.300 nan 8.270 nan 0.000 0.447 158 N N 0.512 119.359 118.700 0.244 0.000 2.521 158 N HA 0.017 4.757 4.740 -0.000 0.000 0.188 158 N C 0.311 175.958 175.510 0.227 0.000 1.146 158 N CA 0.170 53.380 53.050 0.267 0.000 0.893 158 N CB -0.032 38.640 38.487 0.308 0.000 0.975 158 N HN 0.129 nan 8.380 nan 0.000 0.451 159 L N 0.142 121.392 121.223 0.044 0.000 2.485 159 L HA -0.028 4.312 4.340 -0.000 0.000 0.275 159 L C 1.494 178.203 176.870 -0.270 0.000 1.207 159 L CA -0.123 54.449 54.840 -0.447 0.000 0.855 159 L CB 0.937 42.508 42.059 -0.814 0.000 1.114 159 L HN -0.079 nan 8.230 nan 0.000 0.485 160 V N 2.646 122.380 119.914 -0.301 0.000 2.949 160 V HA 0.273 4.393 4.120 -0.000 0.000 0.245 160 V C 0.581 176.568 176.094 -0.178 0.000 1.086 160 V CA 1.172 63.407 62.300 -0.109 0.000 1.097 160 V CB 0.578 32.411 31.823 0.016 0.000 0.762 160 V HN 0.870 nan 8.190 nan 0.000 0.470 161 A N -1.093 121.495 122.820 -0.388 0.000 2.594 161 A HA 0.892 5.212 4.320 -0.000 0.000 0.296 161 A C -1.060 176.263 177.584 -0.436 0.000 1.061 161 A CA 0.182 52.043 52.037 -0.294 0.000 0.689 161 A CB 1.454 20.398 19.000 -0.094 0.000 1.280 161 A HN 0.847 nan 8.150 nan 0.000 0.406 162 A N -0.230 122.363 122.820 -0.378 0.000 2.601 162 A HA 1.054 5.374 4.320 -0.000 0.000 0.291 162 A C -0.058 177.151 177.584 -0.625 0.000 1.075 162 A CA 0.239 51.958 52.037 -0.529 0.000 0.671 162 A CB 0.864 19.566 19.000 -0.498 0.000 1.277 162 A HN 2.823 nan 8.150 nan 0.000 0.417 163 G N -1.139 106.950 108.800 -1.185 0.000 2.335 163 G HA2 0.678 4.638 3.960 -0.000 0.000 0.291 163 G HA3 0.678 4.638 3.960 -0.000 0.000 0.291 163 G C -1.514 172.904 174.900 -0.804 0.000 1.261 163 G CA 0.419 45.012 45.100 -0.845 0.000 0.871 163 G HN 2.251 nan 8.290 nan 0.000 0.491 164 Y N -2.164 117.926 120.300 -0.349 0.000 2.609 164 Y HA 0.851 5.401 4.550 -0.000 0.000 0.336 164 Y C -0.209 175.685 175.900 -0.010 0.000 1.129 164 Y CA -1.261 56.781 58.100 -0.098 0.000 1.040 164 Y CB 1.280 39.674 38.460 -0.110 0.000 1.310 164 Y HN 1.282 nan 8.280 nan 0.000 0.460 165 A N 2.519 125.424 122.820 0.142 0.000 2.305 165 A HA 0.703 5.023 4.320 -0.000 0.000 0.322 165 A C -1.697 175.713 177.584 -0.290 0.000 1.187 165 A CA -0.677 51.289 52.037 -0.117 0.000 0.825 165 A CB 1.124 20.009 19.000 -0.190 0.000 1.164 165 A HN 0.883 nan 8.150 nan 0.000 0.498 166 L N 2.652 123.696 121.223 -0.300 0.000 2.305 166 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 166 L C -1.574 175.059 176.870 -0.395 0.000 1.013 166 L CA -0.280 54.372 54.840 -0.314 0.000 0.819 166 L CB 0.841 42.804 42.059 -0.160 0.000 1.227 166 L HN 0.572 nan 8.230 nan 0.000 0.417 167 Y N 5.327 125.663 120.300 0.061 0.000 2.888 167 Y HA 0.612 5.162 4.550 -0.000 0.000 0.341 167 Y C 0.967 176.887 175.900 0.033 0.000 1.241 167 Y CA -0.247 57.882 58.100 0.048 0.000 1.440 167 Y CB 0.204 38.694 38.460 0.049 0.000 1.517 167 Y HN 0.721 nan 8.280 nan 0.000 0.518 168 G N 0.408 109.269 108.800 0.102 0.000 3.075 168 G HA2 0.131 4.091 3.960 -0.000 0.000 0.156 168 G HA3 0.131 4.091 3.960 -0.000 0.000 0.156 168 G C 1.207 176.153 174.900 0.077 0.000 1.403 168 G CA 0.076 45.222 45.100 0.078 0.000 1.033 168 G HN 0.402 nan 8.290 nan 0.000 0.589 169 S N -0.541 115.196 115.700 0.062 0.000 2.383 169 S HA 0.269 4.739 4.470 -0.000 0.000 0.229 169 S C 1.084 175.714 174.600 0.049 0.000 1.030 169 S CA 1.358 59.589 58.200 0.052 0.000 1.002 169 S CB -0.371 62.858 63.200 0.049 0.000 0.829 169 S HN 1.229 nan 8.310 nan 0.000 0.467 170 A N 0.261 123.111 122.820 0.051 0.000 2.435 170 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 170 A C -0.395 177.223 177.584 0.057 0.000 1.147 170 A CA -0.704 51.361 52.037 0.047 0.000 0.775 170 A CB 1.141 20.161 19.000 0.034 0.000 1.340 170 A HN 0.206 nan 8.150 nan 0.000 0.427 171 T N 1.699 116.293 114.554 0.067 0.000 2.767 171 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 171 T C -0.337 174.413 174.700 0.084 0.000 0.963 171 T CA 0.165 62.319 62.100 0.090 0.000 1.019 171 T CB 0.295 69.270 68.868 0.180 0.000 0.923 171 T HN 0.586 nan 8.240 nan 0.000 0.468 172 M N 4.340 123.965 119.600 0.042 0.000 2.393 172 M HA 0.583 5.063 4.480 -0.000 0.000 0.299 172 M C -1.793 174.535 176.300 0.046 0.000 1.103 172 M CA -0.995 54.351 55.300 0.078 0.000 0.910 172 M CB 1.795 34.355 32.600 -0.065 0.000 1.659 172 M HN 0.510 nan 8.290 nan 0.000 0.445 173 L N 5.363 126.652 121.223 0.111 0.000 2.264 173 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 173 L C -1.317 175.481 176.870 -0.120 0.000 1.044 173 L CA -0.584 54.177 54.840 -0.132 0.000 0.807 173 L CB 1.419 43.167 42.059 -0.519 0.000 1.192 173 L HN 0.541 nan 8.230 nan 0.000 0.425 174 V N 6.239 125.918 119.914 -0.392 0.000 2.347 174 V HA 0.340 4.460 4.120 -0.000 0.000 0.280 174 V C -0.329 175.571 176.094 -0.324 0.000 1.021 174 V CA -0.538 61.493 62.300 -0.448 0.000 0.847 174 V CB 1.445 32.725 31.823 -0.904 0.000 0.990 174 V HN 0.509 nan 8.190 nan 0.000 0.444 175 L N 5.483 126.663 121.223 -0.070 0.000 2.325 175 L HA 0.888 5.228 4.340 -0.000 0.000 0.281 175 L C 0.164 177.057 176.870 0.038 0.000 1.004 175 L CA -0.190 54.657 54.840 0.012 0.000 0.823 175 L CB 1.303 43.438 42.059 0.127 0.000 1.236 175 L HN 0.695 nan 8.230 nan 0.000 0.415 176 A N 6.610 129.453 122.820 0.040 0.000 2.305 176 A HA 0.894 5.214 4.320 -0.000 0.000 0.322 176 A C -0.451 177.306 177.584 0.288 0.000 1.187 176 A CA -0.488 51.642 52.037 0.156 0.000 0.825 176 A CB 0.721 19.843 19.000 0.203 0.000 1.164 176 A HN 0.839 nan 8.150 nan 0.000 0.498 177 M N 0.273 120.028 119.600 0.258 0.000 3.053 177 M HA 0.254 4.734 4.480 -0.000 0.000 0.281 177 M C -0.030 176.384 176.300 0.189 0.000 1.304 177 M CA -0.668 54.785 55.300 0.255 0.000 0.767 177 M CB 1.129 33.838 32.600 0.182 0.000 1.730 177 M HN 0.701 nan 8.290 nan 0.000 0.437 178 D N 0.564 121.057 120.400 0.155 0.000 2.144 178 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 178 D C 1.826 178.160 176.300 0.057 0.000 0.984 178 D CA 1.553 55.607 54.000 0.090 0.000 0.834 178 D CB 0.031 40.880 40.800 0.083 0.000 0.955 178 D HN 0.683 nan 8.370 nan 0.000 0.465 179 C N -1.369 117.979 119.300 0.079 0.000 2.466 179 C HA 0.524 4.984 4.460 -0.000 0.000 0.283 179 C C 1.381 176.419 174.990 0.079 0.000 1.472 179 C CA 0.142 59.208 59.018 0.080 0.000 1.765 179 C CB -1.316 26.489 27.740 0.109 0.000 1.724 179 C HN 0.394 nan 8.230 nan 0.000 0.560 180 G N -0.523 108.313 108.800 0.061 0.000 2.352 180 G HA2 0.179 4.139 3.960 -0.000 0.000 0.324 180 G HA3 0.179 4.139 3.960 -0.000 0.000 0.324 180 G C -1.087 173.834 174.900 0.034 0.000 1.249 180 G CA -0.245 44.869 45.100 0.023 0.000 1.053 180 G HN 0.781 nan 8.290 nan 0.000 0.492 181 V N 1.222 121.129 119.914 -0.011 0.000 2.398 181 V HA 0.639 4.759 4.120 -0.000 0.000 0.286 181 V C -0.023 176.012 176.094 -0.098 0.000 1.026 181 V CA -0.664 61.614 62.300 -0.036 0.000 0.868 181 V CB 1.343 33.135 31.823 -0.052 0.000 0.982 181 V HN 0.688 nan 8.190 nan 0.000 0.443 182 N N 2.610 121.228 118.700 -0.138 0.000 2.258 182 N HA 0.620 5.360 4.740 -0.000 0.000 0.299 182 N C -1.274 173.977 175.510 -0.431 0.000 1.047 182 N CA -0.417 52.405 53.050 -0.379 0.000 0.814 182 N CB 1.859 39.971 38.487 -0.625 0.000 1.413 182 N HN 0.611 nan 8.380 nan 0.000 0.478 183 C N 2.156 121.104 119.300 -0.586 0.000 2.298 183 C HA 0.536 4.996 4.460 -0.000 0.000 0.323 183 C C -0.958 173.708 174.990 -0.540 0.000 1.284 183 C CA -0.836 57.957 59.018 -0.375 0.000 1.577 183 C CB -1.210 26.420 27.740 -0.183 0.000 2.249 183 C HN 0.608 nan 8.230 nan 0.000 0.497 184 F N 3.203 123.098 119.950 -0.091 0.000 2.427 184 F HA 0.507 5.033 4.527 -0.000 0.000 0.348 184 F C 0.264 176.149 175.800 0.143 0.000 1.125 184 F CA -0.790 57.219 58.000 0.016 0.000 0.989 184 F CB 1.111 40.126 39.000 0.024 0.000 1.165 184 F HN 0.409 nan 8.300 nan 0.000 0.442 185 M N 4.461 124.193 119.600 0.220 0.000 2.185 185 M HA 0.363 4.843 4.480 -0.000 0.000 0.357 185 M C -1.052 175.319 176.300 0.117 0.000 1.260 185 M CA -0.717 54.671 55.300 0.148 0.000 1.124 185 M CB 0.647 33.281 32.600 0.057 0.000 1.600 185 M HN 0.524 nan 8.290 nan 0.000 0.467 186 L N 5.687 126.908 121.223 -0.003 0.000 2.315 186 L HA 0.292 4.631 4.340 -0.000 0.000 0.283 186 L C -0.639 176.128 176.870 -0.172 0.000 1.089 186 L CA 0.393 55.039 54.840 -0.323 0.000 0.833 186 L CB 0.158 41.871 42.059 -0.577 0.000 1.170 186 L HN 0.628 nan 8.230 nan 0.000 0.442 187 D N 7.406 127.711 120.400 -0.158 0.000 2.393 187 D HA 0.235 4.875 4.640 -0.000 0.000 0.232 187 D C -1.900 174.332 176.300 -0.113 0.000 1.192 187 D CA -1.944 51.999 54.000 -0.096 0.000 0.882 187 D CB 1.586 42.351 40.800 -0.058 0.000 1.038 187 D HN 0.394 nan 8.370 nan 0.000 0.499 188 P HA 0.036 nan 4.420 nan 0.000 0.233 188 P C 0.856 178.122 177.300 -0.057 0.000 1.167 188 P CA 0.347 63.398 63.100 -0.081 0.000 0.770 188 P CB 0.299 31.966 31.700 -0.054 0.000 0.837 189 A N 0.258 123.050 122.820 -0.046 0.000 2.014 189 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 189 A C 1.894 179.458 177.584 -0.034 0.000 1.163 189 A CA 1.353 53.370 52.037 -0.033 0.000 0.652 189 A CB -1.115 17.871 19.000 -0.024 0.000 0.808 189 A HN 0.382 nan 8.150 nan 0.000 0.449 190 I N -5.976 114.568 120.570 -0.045 0.000 4.327 190 I HA 0.496 4.666 4.170 -0.000 0.000 0.331 190 I C 1.036 177.121 176.117 -0.054 0.000 1.348 190 I CA 0.322 61.599 61.300 -0.039 0.000 1.152 190 I CB 0.129 38.113 38.000 -0.027 0.000 1.151 190 I HN 0.264 nan 8.210 nan 0.000 0.410 191 G N 2.199 110.947 108.800 -0.087 0.000 2.333 191 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.296 191 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.296 191 G C -0.410 174.415 174.900 -0.124 0.000 1.059 191 G CA 0.681 45.710 45.100 -0.118 0.000 1.050 191 G HN 0.607 nan 8.290 nan 0.000 0.508 192 E N -1.055 119.049 120.200 -0.160 0.000 2.292 192 E HA 0.686 5.036 4.350 -0.000 0.000 0.272 192 E C -0.771 175.744 176.600 -0.142 0.000 0.881 192 E CA -1.025 55.324 56.400 -0.086 0.000 0.754 192 E CB 0.715 30.406 29.700 -0.015 0.000 1.201 192 E HN 0.077 nan 8.360 nan 0.000 0.425 193 F N 4.303 124.264 119.950 0.018 0.000 2.390 193 F HA 0.350 4.877 4.527 0.000 0.000 0.361 193 F C 0.025 175.918 175.800 0.155 0.000 1.124 193 F CA -0.520 57.515 58.000 0.058 0.000 1.149 193 F CB 0.508 39.488 39.000 -0.032 0.000 1.160 193 F HN 0.286 nan 8.300 nan 0.000 0.501 194 I N 5.118 125.869 120.570 0.302 0.000 2.353 194 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 194 I C -0.182 176.057 176.117 0.204 0.000 0.992 194 I CA -0.968 60.464 61.300 0.220 0.000 1.268 194 I CB 1.349 39.405 38.000 0.093 0.000 1.387 194 I HN 0.323 nan 8.210 nan 0.000 0.478 195 L N 8.542 129.840 121.223 0.124 0.000 2.433 195 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 195 L C 0.758 177.498 176.870 -0.217 0.000 1.128 195 L CA 0.535 55.205 54.840 -0.284 0.000 0.875 195 L CB 0.656 42.516 42.059 -0.333 0.000 1.171 195 L HN 0.539 nan 8.230 nan 0.000 0.463 196 V N 0.056 119.811 119.914 -0.265 0.000 3.484 196 V HA 0.459 4.579 4.120 -0.000 0.000 0.252 196 V C -0.023 175.965 176.094 -0.176 0.000 1.282 196 V CA 0.119 62.325 62.300 -0.157 0.000 1.104 196 V CB 0.295 32.068 31.823 -0.084 0.000 0.868 196 V HN 0.708 nan 8.190 nan 0.000 0.457 197 D N 1.828 122.077 120.400 -0.252 0.000 2.620 197 D HA 0.443 5.083 4.640 -0.000 0.000 0.252 197 D C -1.061 175.072 176.300 -0.279 0.000 1.207 197 D CA -0.234 53.639 54.000 -0.212 0.000 0.884 197 D CB 2.297 43.002 40.800 -0.158 0.000 1.262 197 D HN 0.442 nan 8.370 nan 0.000 0.552 198 K N 0.716 120.988 120.400 -0.213 0.000 2.123 198 K HA 0.247 4.567 4.320 -0.000 0.000 0.259 198 K C -0.240 176.282 176.600 -0.130 0.000 0.960 198 K CA -0.792 55.371 56.287 -0.206 0.000 0.872 198 K CB 1.267 33.689 32.500 -0.130 0.000 1.079 198 K HN 0.182 nan 8.250 nan 0.000 0.440 199 D N 1.214 121.551 120.400 -0.105 0.000 2.802 199 D HA -0.158 4.482 4.640 -0.000 0.000 0.229 199 D C -0.996 175.266 176.300 -0.064 0.000 1.203 199 D CA 0.346 54.315 54.000 -0.053 0.000 0.712 199 D CB -0.557 40.233 40.800 -0.018 0.000 0.973 199 D HN 0.196 nan 8.370 nan 0.000 0.407 200 V N 2.928 122.793 119.914 -0.082 0.000 2.508 200 V HA 0.150 4.270 4.120 -0.000 0.000 0.281 200 V C 0.816 176.874 176.094 -0.059 0.000 1.041 200 V CA 0.176 62.428 62.300 -0.079 0.000 1.016 200 V CB 1.380 33.147 31.823 -0.093 0.000 0.984 200 V HN 0.111 nan 8.190 nan 0.000 0.478 201 K N 5.019 125.387 120.400 -0.054 0.000 2.270 201 K HA 0.519 4.839 4.320 -0.000 0.000 0.255 201 K C -0.407 176.168 176.600 -0.043 0.000 0.936 201 K CA -0.763 55.498 56.287 -0.043 0.000 0.809 201 K CB 2.835 35.315 32.500 -0.034 0.000 1.131 201 K HN 0.595 nan 8.250 nan 0.000 0.427 202 I N 2.040 122.591 120.570 -0.031 0.000 2.634 202 I HA -0.011 4.159 4.170 -0.000 0.000 0.284 202 I C 0.356 176.465 176.117 -0.013 0.000 1.124 202 I CA -0.092 61.194 61.300 -0.023 0.000 1.417 202 I CB 0.559 38.555 38.000 -0.005 0.000 1.396 202 I HN 0.350 nan 8.210 nan 0.000 0.571 203 K N 6.152 126.546 120.400 -0.010 0.000 2.524 203 K HA -0.111 4.209 4.320 -0.000 0.000 0.279 203 K C 0.966 177.579 176.600 0.021 0.000 0.993 203 K CA 0.298 56.586 56.287 0.003 0.000 1.030 203 K CB 0.501 33.005 32.500 0.008 0.000 0.891 203 K HN 0.534 nan 8.250 nan 0.000 0.488 204 K N 2.228 122.642 120.400 0.022 0.000 2.113 204 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 204 K C 0.133 176.767 176.600 0.058 0.000 1.047 204 K CA 1.674 57.981 56.287 0.034 0.000 0.928 204 K CB 0.171 32.689 32.500 0.029 0.000 0.716 204 K HN 0.392 nan 8.250 nan 0.000 0.446 205 K N -0.894 119.543 120.400 0.062 0.000 2.550 205 K HA 0.295 4.615 4.320 -0.000 0.000 0.252 205 K C -1.099 175.542 176.600 0.069 0.000 0.943 205 K CA -0.605 55.739 56.287 0.094 0.000 0.806 205 K CB 1.927 34.490 32.500 0.104 0.000 1.289 205 K HN 0.168 nan 8.250 nan 0.000 0.435 206 G N 1.653 110.506 108.800 0.089 0.000 2.820 206 G HA2 0.412 4.372 3.960 -0.000 0.000 0.291 206 G HA3 0.412 4.372 3.960 -0.000 0.000 0.291 206 G C -0.596 174.165 174.900 -0.232 0.000 1.323 206 G CA -0.553 44.549 45.100 0.002 0.000 1.055 206 G HN 0.567 nan 8.290 nan 0.000 0.520 207 K N -0.693 119.484 120.400 -0.372 0.000 2.592 207 K HA 0.372 4.692 4.320 -0.000 0.000 0.203 207 K C -0.476 175.785 176.600 -0.566 0.000 1.070 207 K CA 0.061 55.824 56.287 -0.874 0.000 1.062 207 K CB 0.697 32.906 32.500 -0.484 0.000 0.814 207 K HN 0.250 nan 8.250 nan 0.000 0.502 208 I N 1.645 122.123 120.570 -0.154 0.000 2.533 208 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 208 I C -0.915 175.397 176.117 0.326 0.000 1.056 208 I CA -1.379 59.959 61.300 0.063 0.000 1.057 208 I CB 1.448 39.436 38.000 -0.020 0.000 1.240 208 I HN 0.027 nan 8.210 nan 0.000 0.423 209 Y N 3.569 124.035 120.300 0.277 0.000 2.446 209 Y HA 0.766 5.316 4.550 -0.000 0.000 0.338 209 Y C -0.434 175.561 175.900 0.157 0.000 1.055 209 Y CA -1.198 57.038 58.100 0.228 0.000 1.101 209 Y CB 1.785 40.356 38.460 0.185 0.000 1.221 209 Y HN 0.403 nan 8.280 nan 0.000 0.460 210 S N 5.451 121.283 115.700 0.220 0.000 2.775 210 S HA 0.739 5.209 4.470 -0.000 0.000 0.277 210 S C -1.384 173.248 174.600 0.053 0.000 1.156 210 S CA -0.603 57.709 58.200 0.187 0.000 1.081 210 S CB -0.210 63.219 63.200 0.381 0.000 1.054 210 S HN 1.067 nan 8.310 nan 0.000 0.482 211 L N 2.248 123.398 121.223 -0.122 0.000 2.838 211 L HA 0.719 5.059 4.340 -0.000 0.000 0.266 211 L C -1.167 175.123 176.870 -0.966 0.000 1.040 211 L CA -1.143 53.351 54.840 -0.576 0.000 0.906 211 L CB 1.473 43.289 42.059 -0.404 0.000 1.501 211 L HN 0.431 nan 8.230 nan 0.000 0.407 212 N N 1.183 119.191 118.700 -1.154 0.000 2.448 212 N HA 0.127 4.867 4.740 -0.000 0.000 0.250 212 N C 0.336 175.791 175.510 -0.091 0.000 1.136 212 N CA 0.192 52.828 53.050 -0.689 0.000 0.953 212 N CB 0.558 38.788 38.487 -0.428 0.000 1.251 212 N HN 0.782 nan 8.380 nan 0.000 0.502 213 E N 1.434 121.618 120.200 -0.027 0.000 2.472 213 E HA -0.067 4.283 4.350 -0.000 0.000 0.200 213 E C 1.502 178.046 176.600 -0.094 0.000 1.046 213 E CA 0.330 56.793 56.400 0.106 0.000 0.871 213 E CB 0.142 29.922 29.700 0.134 0.000 0.806 213 E HN 0.699 nan 8.360 nan 0.000 0.533 214 G N 0.539 109.245 108.800 -0.157 0.000 2.479 214 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 214 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 214 G C 0.814 175.450 174.900 -0.441 0.000 1.115 214 G CA 0.502 45.429 45.100 -0.288 0.000 0.757 214 G HN 0.281 nan 8.290 nan 0.000 0.560 215 Y N 0.711 120.817 120.300 -0.324 0.000 2.495 215 Y HA 0.459 5.009 4.550 -0.000 0.000 0.293 215 Y C 2.432 177.661 175.900 -1.117 0.000 1.186 215 Y CA -0.493 57.325 58.100 -0.470 0.000 1.266 215 Y CB -0.037 38.297 38.460 -0.212 0.000 1.101 215 Y HN 0.221 nan 8.280 nan 0.000 0.517 216 A N 0.472 122.698 122.820 -0.989 0.000 1.948 216 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 216 A C 2.306 179.541 177.584 -0.582 0.000 1.177 216 A CA 1.969 53.373 52.037 -1.055 0.000 0.636 216 A CB -0.374 18.395 19.000 -0.385 0.000 0.815 216 A HN 0.457 nan 8.150 nan 0.000 0.449 217 K N -0.982 119.209 120.400 -0.347 0.000 2.283 217 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 217 K C 0.507 177.043 176.600 -0.106 0.000 1.048 217 K CA 1.453 57.641 56.287 -0.165 0.000 0.948 217 K CB -0.044 32.389 32.500 -0.111 0.000 0.742 217 K HN 0.389 nan 8.250 nan 0.000 0.458 218 D N -0.544 119.778 120.400 -0.129 0.000 2.346 218 D HA 0.016 4.656 4.640 -0.000 0.000 0.206 218 D C -0.150 176.220 176.300 0.117 0.000 1.001 218 D CA 0.145 54.151 54.000 0.010 0.000 0.871 218 D CB 0.099 40.948 40.800 0.082 0.000 0.943 218 D HN -0.025 nan 8.370 nan 0.000 0.518 219 F N 2.772 122.743 119.950 0.035 0.000 2.607 219 F HA 0.045 4.572 4.527 -0.000 0.000 0.374 219 F C 1.358 177.157 175.800 -0.001 0.000 1.104 219 F CA -1.247 56.760 58.000 0.013 0.000 1.296 219 F CB -0.113 38.891 39.000 0.007 0.000 1.085 219 F HN -0.074 nan 8.300 nan 0.000 0.584 220 D N 4.320 124.836 120.400 0.193 0.000 2.382 220 D HA 0.025 4.665 4.640 -0.000 0.000 0.240 220 D C -2.141 174.158 176.300 -0.001 0.000 1.146 220 D CA -1.623 52.419 54.000 0.069 0.000 0.897 220 D CB 0.699 41.523 40.800 0.039 0.000 1.197 220 D HN 0.161 nan 8.370 nan 0.000 0.432 221 P HA -0.134 nan 4.420 nan 0.000 0.217 221 P C 1.154 178.131 177.300 -0.538 0.000 1.148 221 P CA 2.426 65.386 63.100 -0.233 0.000 0.828 221 P CB 0.017 31.615 31.700 -0.169 0.000 0.783 222 A N -0.879 121.576 122.820 -0.609 0.000 1.898 222 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 222 A C 2.315 179.837 177.584 -0.103 0.000 1.181 222 A CA 1.584 53.317 52.037 -0.507 0.000 0.620 222 A CB -1.552 17.230 19.000 -0.364 0.000 0.819 222 A HN 0.032 nan 8.150 nan 0.000 0.442 223 V N -0.259 119.657 119.914 0.005 0.000 2.307 223 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 223 V C 2.755 178.840 176.094 -0.015 0.000 1.045 223 V CA 2.471 64.780 62.300 0.014 0.000 1.024 223 V CB -1.294 30.358 31.823 -0.286 0.000 0.651 223 V HN 0.599 nan 8.190 nan 0.000 0.449 224 T N -0.424 114.144 114.554 0.024 0.000 2.665 224 T HA -0.306 4.044 4.350 -0.000 0.000 0.268 224 T C 1.867 176.586 174.700 0.033 0.000 1.035 224 T CA 2.147 64.304 62.100 0.095 0.000 1.151 224 T CB -0.257 68.670 68.868 0.099 0.000 0.862 224 T HN 0.650 nan 8.240 nan 0.000 0.438 225 E N -0.420 119.774 120.200 -0.009 0.000 2.047 225 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 225 E C 2.075 178.687 176.600 0.020 0.000 0.987 225 E CA 0.866 57.272 56.400 0.011 0.000 0.799 225 E CB -0.254 29.465 29.700 0.033 0.000 0.752 225 E HN 0.624 nan 8.360 nan 0.000 0.449 226 Y N 1.050 121.319 120.300 -0.053 0.000 2.165 226 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 226 Y C 1.952 177.764 175.900 -0.147 0.000 1.155 226 Y CA 1.637 59.708 58.100 -0.047 0.000 1.164 226 Y CB -0.090 38.431 38.460 0.101 0.000 0.978 226 Y HN 0.121 nan 8.280 nan 0.000 0.513 227 I N 0.301 120.765 120.570 -0.177 0.000 2.252 227 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 227 I C 2.359 178.293 176.117 -0.305 0.000 1.102 227 I CA 1.443 62.518 61.300 -0.374 0.000 1.385 227 I CB -1.599 36.279 38.000 -0.204 0.000 1.064 227 I HN 0.312 nan 8.210 nan 0.000 0.414 228 Q N 1.453 121.192 119.800 -0.102 0.000 2.112 228 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 228 Q C 2.335 178.345 176.000 0.016 0.000 0.987 228 Q CA 1.810 57.645 55.803 0.054 0.000 0.858 228 Q CB -0.201 28.563 28.738 0.044 0.000 0.905 228 Q HN 0.369 nan 8.270 nan 0.000 0.420 229 R N -0.512 119.896 120.500 -0.153 0.000 2.152 229 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 229 R C 1.972 178.069 176.300 -0.338 0.000 1.117 229 R CA 1.188 57.163 56.100 -0.208 0.000 0.981 229 R CB -0.024 30.115 30.300 -0.268 0.000 0.870 229 R HN 0.077 nan 8.270 nan 0.000 0.451 230 K N 0.734 120.810 120.400 -0.541 0.000 2.167 230 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 230 K C 1.675 178.097 176.600 -0.298 0.000 1.052 230 K CA 1.259 57.177 56.287 -0.614 0.000 0.956 230 K CB 0.137 32.077 32.500 -0.933 0.000 0.735 230 K HN 0.203 nan 8.250 nan 0.000 0.451 231 K N -0.644 119.580 120.400 -0.294 0.000 2.202 231 K HA 0.105 4.425 4.320 -0.000 0.000 0.201 231 K C 0.152 176.349 176.600 -0.671 0.000 1.051 231 K CA 0.501 56.535 56.287 -0.421 0.000 0.977 231 K CB 0.276 32.483 32.500 -0.488 0.000 0.792 231 K HN -0.049 nan 8.250 nan 0.000 0.469 232 F N 1.915 121.823 119.950 -0.070 0.000 2.449 232 F HA 0.312 4.839 4.527 0.000 0.000 0.329 232 F C -2.542 173.223 175.800 -0.059 0.000 1.245 232 F CA -2.786 55.186 58.000 -0.046 0.000 1.193 232 F CB 0.720 39.696 39.000 -0.040 0.000 1.425 232 F HN -0.249 nan 8.300 nan 0.000 0.544 233 P HA 0.147 nan 4.420 nan 0.000 0.271 233 P C -1.965 175.357 177.300 0.037 0.000 1.216 233 P CA -1.232 61.874 63.100 0.009 0.000 0.771 233 P CB 0.576 32.280 31.700 0.006 0.000 0.864 234 P HA -0.009 nan 4.420 nan 0.000 0.249 234 P C 0.265 177.580 177.300 0.024 0.000 1.229 234 P CA 0.928 64.044 63.100 0.026 0.000 0.788 234 P CB 0.100 31.808 31.700 0.014 0.000 1.072 235 D N -1.691 118.724 120.400 0.024 0.000 2.440 235 D HA 0.063 4.703 4.640 -0.000 0.000 0.216 235 D C 0.429 176.746 176.300 0.028 0.000 1.150 235 D CA -0.702 53.313 54.000 0.025 0.000 0.832 235 D CB -0.932 39.884 40.800 0.026 0.000 0.992 235 D HN -0.128 nan 8.370 nan 0.000 0.502 236 N N -0.287 118.432 118.700 0.031 0.000 2.909 236 N HA -0.211 4.529 4.740 -0.000 0.000 0.242 236 N C -0.519 175.009 175.510 0.031 0.000 0.975 236 N CA 1.047 54.115 53.050 0.030 0.000 0.921 236 N CB -1.378 37.124 38.487 0.025 0.000 1.112 236 N HN 0.457 nan 8.380 nan 0.000 0.581 237 S N -0.869 114.853 115.700 0.038 0.000 2.600 237 S HA 0.659 5.129 4.470 -0.000 0.000 0.265 237 S C 0.733 175.362 174.600 0.048 0.000 1.325 237 S CA -0.312 57.916 58.200 0.047 0.000 1.002 237 S CB 1.545 64.786 63.200 0.068 0.000 0.921 237 S HN 0.522 nan 8.310 nan 0.000 0.554 238 A N 2.100 124.948 122.820 0.047 0.000 2.445 238 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 238 A C -2.152 175.476 177.584 0.074 0.000 1.075 238 A CA -1.221 50.838 52.037 0.038 0.000 0.777 238 A CB -1.075 17.935 19.000 0.017 0.000 1.013 238 A HN 0.731 nan 8.150 nan 0.000 0.493 239 P HA 0.162 nan 4.420 nan 0.000 0.269 239 P C -0.759 176.654 177.300 0.188 0.000 1.215 239 P CA 0.091 63.232 63.100 0.068 0.000 0.780 239 P CB 0.151 31.825 31.700 -0.044 0.000 0.898 240 Y N 0.369 120.682 120.300 0.022 0.000 2.336 240 Y HA 0.386 4.936 4.550 0.000 0.000 0.331 240 Y C 1.640 177.596 175.900 0.093 0.000 1.211 240 Y CA 0.209 58.366 58.100 0.096 0.000 1.346 240 Y CB -0.055 38.543 38.460 0.230 0.000 1.271 240 Y HN 0.391 nan 8.280 nan 0.000 0.538 241 G N 0.842 109.696 108.800 0.090 0.000 2.476 241 G HA2 0.525 4.485 3.960 -0.000 0.000 0.269 241 G HA3 0.525 4.485 3.960 -0.000 0.000 0.269 241 G C -1.068 173.725 174.900 -0.177 0.000 1.195 241 G CA -0.363 44.718 45.100 -0.031 0.000 0.843 241 G HN 0.809 nan 8.290 nan 0.000 0.545 242 A N 2.057 124.697 122.820 -0.301 0.000 2.317 242 A HA 0.872 5.192 4.320 -0.000 0.000 0.327 242 A C -0.018 177.409 177.584 -0.261 0.000 1.178 242 A CA -0.752 50.947 52.037 -0.563 0.000 0.817 242 A CB 1.132 19.767 19.000 -0.608 0.000 1.189 242 A HN 0.560 nan 8.150 nan 0.000 0.489 243 R N 0.756 121.138 120.500 -0.197 0.000 2.604 243 R HA 0.444 4.784 4.340 -0.000 0.000 0.281 243 R C -2.255 174.110 176.300 0.109 0.000 1.020 243 R CA -0.487 55.588 56.100 -0.041 0.000 0.899 243 R CB 1.671 31.945 30.300 -0.042 0.000 1.205 243 R HN 0.770 nan 8.270 nan 0.000 0.450 244 Y N 1.769 122.060 120.300 -0.015 0.000 2.294 244 Y HA 0.155 4.705 4.550 -0.000 0.000 0.329 244 Y C 0.326 176.260 175.900 0.057 0.000 1.135 244 Y CA -0.459 57.670 58.100 0.048 0.000 1.213 244 Y CB 0.994 39.477 38.460 0.039 0.000 1.141 244 Y HN 0.340 nan 8.280 nan 0.000 0.446 245 V N 3.561 123.324 119.914 -0.252 0.000 2.548 245 V HA 0.024 4.144 4.120 -0.000 0.000 0.249 245 V C 1.745 177.638 176.094 -0.335 0.000 1.055 245 V CA 2.037 64.215 62.300 -0.204 0.000 1.065 245 V CB -0.746 31.001 31.823 -0.126 0.000 0.681 245 V HN 1.250 nan 8.190 nan 0.000 0.462 246 G N 0.221 108.549 108.800 -0.786 0.000 2.141 246 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 246 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 246 G C 0.322 175.110 174.900 -0.185 0.000 0.982 246 G CA 0.395 45.139 45.100 -0.594 0.000 0.662 246 G HN 0.698 nan 8.290 nan 0.000 0.527 247 S N -0.356 115.237 115.700 -0.179 0.000 2.659 247 S HA 0.623 5.093 4.470 -0.000 0.000 0.312 247 S C 1.300 175.838 174.600 -0.103 0.000 1.114 247 S CA 0.299 58.458 58.200 -0.069 0.000 1.063 247 S CB 0.989 64.163 63.200 -0.043 0.000 0.996 247 S HN 0.364 nan 8.310 nan 0.000 0.478 248 M N 4.676 124.233 119.600 -0.072 0.000 2.080 248 M HA -0.091 4.389 4.480 -0.000 0.000 0.260 248 M C 1.320 177.424 176.300 -0.325 0.000 1.068 248 M CA 2.114 57.297 55.300 -0.195 0.000 1.109 248 M CB -0.308 32.227 32.600 -0.107 0.000 1.342 248 M HN 0.683 nan 8.290 nan 0.000 0.405 249 V N 0.692 120.454 119.914 -0.253 0.000 2.332 249 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 249 V C 2.662 178.570 176.094 -0.310 0.000 1.055 249 V CA 1.923 63.995 62.300 -0.381 0.000 1.038 249 V CB -1.662 30.002 31.823 -0.265 0.000 0.651 249 V HN 0.631 nan 8.190 nan 0.000 0.450 250 A N 0.080 122.801 122.820 -0.165 0.000 1.865 250 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 250 A C 2.074 179.612 177.584 -0.076 0.000 1.191 250 A CA 2.119 54.112 52.037 -0.073 0.000 0.623 250 A CB -0.719 18.251 19.000 -0.049 0.000 0.826 250 A HN 0.549 nan 8.150 nan 0.000 0.444 251 D N -0.336 119.973 120.400 -0.151 0.000 2.097 251 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 251 D C 2.144 178.312 176.300 -0.221 0.000 0.989 251 D CA 1.582 55.501 54.000 -0.135 0.000 0.827 251 D CB -0.417 40.319 40.800 -0.107 0.000 0.966 251 D HN 0.217 nan 8.370 nan 0.000 0.456 252 V N 0.772 120.433 119.914 -0.422 0.000 2.295 252 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 252 V C 2.364 178.357 176.094 -0.168 0.000 1.049 252 V CA 1.735 63.812 62.300 -0.371 0.000 1.024 252 V CB -0.603 30.927 31.823 -0.488 0.000 0.648 252 V HN 0.213 nan 8.190 nan 0.000 0.447 253 H N 0.557 119.474 119.070 -0.255 0.000 2.319 253 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 253 H C 2.482 177.830 175.328 0.034 0.000 1.092 253 H CA 2.358 58.383 56.048 -0.037 0.000 1.302 253 H CB -0.163 29.618 29.762 0.032 0.000 1.373 253 H HN 0.182 nan 8.280 nan 0.000 0.497 254 R N -0.423 120.060 120.500 -0.028 0.000 2.091 254 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 254 R C 1.865 178.194 176.300 0.047 0.000 1.136 254 R CA 1.966 58.091 56.100 0.041 0.000 0.959 254 R CB -0.453 29.901 30.300 0.091 0.000 0.856 254 R HN 0.414 nan 8.270 nan 0.000 0.437 255 T N 1.906 116.472 114.554 0.020 0.000 2.720 255 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 255 T C 1.689 176.395 174.700 0.010 0.000 1.037 255 T CA 1.253 63.382 62.100 0.049 0.000 1.144 255 T CB -0.234 68.674 68.868 0.066 0.000 0.864 255 T HN 0.157 nan 8.240 nan 0.000 0.444 256 L N 1.101 122.297 121.223 -0.045 0.000 2.046 256 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 256 L C 2.379 179.170 176.870 -0.133 0.000 1.077 256 L CA 1.513 56.314 54.840 -0.066 0.000 0.747 256 L CB -0.634 41.405 42.059 -0.032 0.000 0.896 256 L HN 0.078 nan 8.230 nan 0.000 0.432 257 V N -1.531 118.243 119.914 -0.234 0.000 2.346 257 V HA -0.238 3.882 4.120 -0.000 0.000 0.244 257 V C 2.024 177.916 176.094 -0.337 0.000 1.037 257 V CA 1.679 63.782 62.300 -0.328 0.000 1.029 257 V CB -0.631 30.917 31.823 -0.458 0.000 0.663 257 V HN 0.414 nan 8.190 nan 0.000 0.454 258 Y N 0.305 120.550 120.300 -0.091 0.000 2.510 258 Y HA 0.478 5.028 4.550 -0.000 0.000 0.273 258 Y C 1.455 177.328 175.900 -0.045 0.000 1.119 258 Y CA 0.549 58.612 58.100 -0.061 0.000 1.286 258 Y CB 0.023 38.450 38.460 -0.055 0.000 1.061 258 Y HN 0.372 nan 8.280 nan 0.000 0.542 259 G N -0.445 108.407 108.800 0.088 0.000 2.795 259 G HA2 0.315 4.275 3.960 -0.000 0.000 0.664 259 G HA3 0.315 4.275 3.960 -0.000 0.000 0.664 259 G C 0.088 175.052 174.900 0.106 0.000 1.381 259 G CA -0.482 44.663 45.100 0.075 0.000 0.853 259 G HN 1.101 nan 8.290 nan 0.000 0.545 260 G N -1.144 107.732 108.800 0.128 0.000 2.342 260 G HA2 0.443 4.403 3.960 -0.000 0.000 0.220 260 G HA3 0.443 4.403 3.960 -0.000 0.000 0.220 260 G C -0.605 174.428 174.900 0.222 0.000 1.243 260 G CA 0.118 45.339 45.100 0.201 0.000 1.083 260 G HN 2.215 nan 8.290 nan 0.000 0.500 261 I N -0.405 120.330 120.570 0.275 0.000 2.686 261 I HA 0.791 4.961 4.170 -0.000 0.000 0.295 261 I C -1.400 174.876 176.117 0.265 0.000 1.114 261 I CA -1.315 60.124 61.300 0.231 0.000 1.038 261 I CB 1.847 39.975 38.000 0.213 0.000 1.238 261 I HN 0.803 nan 8.210 nan 0.000 0.420 262 F N 7.860 127.839 119.950 0.049 0.000 2.520 262 F HA 0.768 5.295 4.527 -0.000 0.000 0.322 262 F C -1.981 173.803 175.800 -0.027 0.000 1.103 262 F CA -0.603 57.429 58.000 0.053 0.000 0.926 262 F CB 1.464 40.502 39.000 0.064 0.000 1.154 262 F HN 0.186 nan 8.300 nan 0.000 0.453 263 L N 6.671 127.381 121.223 -0.855 0.000 2.410 263 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 263 L C -1.642 174.728 176.870 -0.834 0.000 0.983 263 L CA -0.728 53.676 54.840 -0.727 0.000 0.822 263 L CB 1.766 43.487 42.059 -0.562 0.000 1.285 263 L HN 0.578 nan 8.230 nan 0.000 0.409 264 Y N 4.449 124.417 120.300 -0.554 0.000 2.705 264 Y HA 0.488 5.038 4.550 -0.000 0.000 0.355 264 Y C -2.490 173.284 175.900 -0.209 0.000 1.039 264 Y CA -2.639 55.276 58.100 -0.308 0.000 1.233 264 Y CB 0.908 39.300 38.460 -0.113 0.000 1.103 264 Y HN 0.402 nan 8.280 nan 0.000 0.624 265 P HA 0.254 nan 4.420 nan 0.000 0.274 265 P C -0.364 176.987 177.300 0.086 0.000 1.256 265 P CA -0.315 62.773 63.100 -0.019 0.000 0.795 265 P CB 1.004 32.624 31.700 -0.134 0.000 1.038 266 A N 1.720 124.574 122.820 0.057 0.000 2.483 266 A HA 0.288 4.608 4.320 -0.000 0.000 0.238 266 A C 0.499 178.111 177.584 0.046 0.000 1.070 266 A CA 0.224 52.289 52.037 0.046 0.000 0.770 266 A CB -1.032 17.994 19.000 0.044 0.000 1.008 266 A HN 0.789 nan 8.150 nan 0.000 0.497 267 N N 0.015 118.709 118.700 -0.011 0.000 2.831 267 N HA 0.373 5.113 4.740 -0.000 0.000 0.276 267 N C 0.178 175.688 175.510 0.000 0.000 1.416 267 N CA -0.872 52.164 53.050 -0.024 0.000 0.799 267 N CB 0.895 39.244 38.487 -0.230 0.000 1.554 267 N HN 0.404 nan 8.380 nan 0.000 0.541 268 K N -0.206 120.216 120.400 0.037 0.000 2.152 268 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 268 K C 0.862 177.487 176.600 0.043 0.000 1.048 268 K CA 1.376 57.691 56.287 0.046 0.000 0.933 268 K CB -0.144 32.392 32.500 0.060 0.000 0.721 268 K HN 0.468 nan 8.250 nan 0.000 0.447 269 K N -0.248 120.183 120.400 0.052 0.000 2.305 269 K HA 0.043 4.363 4.320 -0.000 0.000 0.199 269 K C 0.333 176.944 176.600 0.018 0.000 1.047 269 K CA 0.523 56.843 56.287 0.056 0.000 0.976 269 K CB 0.522 33.093 32.500 0.119 0.000 0.765 269 K HN -0.150 nan 8.250 nan 0.000 0.474 270 S N 1.511 117.201 115.700 -0.017 0.000 2.060 270 S HA 0.173 4.643 4.470 -0.000 0.000 0.156 270 S C -2.210 172.379 174.600 -0.018 0.000 1.690 270 S CA -0.986 57.196 58.200 -0.030 0.000 1.238 270 S CB 1.174 64.336 63.200 -0.064 0.000 1.150 270 S HN 0.061 nan 8.310 nan 0.000 0.437 271 P HA -0.042 nan 4.420 nan 0.000 0.220 271 P C 0.364 177.670 177.300 0.009 0.000 1.148 271 P CA 1.038 64.144 63.100 0.011 0.000 0.803 271 P CB -0.006 31.703 31.700 0.015 0.000 0.782 272 N N -0.693 118.005 118.700 -0.003 0.000 2.268 272 N HA 0.286 5.026 4.740 -0.000 0.000 0.204 272 N C 0.584 176.080 175.510 -0.024 0.000 1.124 272 N CA 0.290 53.335 53.050 -0.008 0.000 0.838 272 N CB 0.270 38.751 38.487 -0.011 0.000 0.994 272 N HN 0.127 nan 8.380 nan 0.000 0.489 273 G N 1.128 109.910 108.800 -0.029 0.000 2.712 273 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.683 273 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.683 273 G C 0.095 174.912 174.900 -0.138 0.000 1.320 273 G CA -0.091 44.973 45.100 -0.061 0.000 0.847 273 G HN 0.255 nan 8.290 nan 0.000 0.553 274 K N -0.864 119.354 120.400 -0.303 0.000 2.306 274 K HA 0.407 4.727 4.320 -0.000 0.000 0.200 274 K C 1.241 177.627 176.600 -0.358 0.000 1.083 274 K CA 0.398 56.438 56.287 -0.411 0.000 0.959 274 K CB -0.073 31.964 32.500 -0.771 0.000 0.994 274 K HN 0.582 nan 8.250 nan 0.000 0.492 275 L N 3.279 124.268 121.223 -0.390 0.000 2.417 275 L HA 0.287 4.627 4.340 -0.000 0.000 0.268 275 L C 0.182 176.948 176.870 -0.173 0.000 1.158 275 L CA -0.912 53.795 54.840 -0.221 0.000 0.819 275 L CB 0.671 42.660 42.059 -0.118 0.000 1.112 275 L HN 0.130 nan 8.230 nan 0.000 0.458 276 R N 2.249 122.627 120.500 -0.204 0.000 2.347 276 R HA 0.077 4.417 4.340 -0.000 0.000 0.304 276 R C 0.811 176.921 176.300 -0.317 0.000 1.072 276 R CA -0.472 55.429 56.100 -0.332 0.000 0.980 276 R CB 0.643 30.525 30.300 -0.697 0.000 0.986 276 R HN 0.535 nan 8.270 nan 0.000 0.448 277 L N 3.991 125.077 121.223 -0.228 0.000 2.012 277 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 277 L C 1.860 178.638 176.870 -0.152 0.000 1.073 277 L CA 1.877 56.631 54.840 -0.143 0.000 0.748 277 L CB -0.304 41.702 42.059 -0.087 0.000 0.891 277 L HN 0.630 nan 8.230 nan 0.000 0.431 278 L N -1.392 119.684 121.223 -0.245 0.000 2.072 278 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 278 L C 1.625 178.520 176.870 0.041 0.000 1.079 278 L CA 1.528 56.325 54.840 -0.072 0.000 0.752 278 L CB -0.403 41.659 42.059 0.005 0.000 0.906 278 L HN 0.570 nan 8.230 nan 0.000 0.436 279 Y N -3.969 116.369 120.300 0.065 0.000 2.675 279 Y HA 0.400 4.950 4.550 -0.000 0.000 0.248 279 Y C 1.364 177.304 175.900 0.065 0.000 1.161 279 Y CA -0.635 57.511 58.100 0.078 0.000 1.203 279 Y CB -0.281 38.218 38.460 0.066 0.000 1.262 279 Y HN -0.010 nan 8.280 nan 0.000 0.544 280 E N -0.255 119.917 120.200 -0.046 0.000 2.756 280 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 280 E C 1.297 177.889 176.600 -0.014 0.000 1.022 280 E CA 0.816 57.215 56.400 -0.001 0.000 1.224 280 E CB -0.133 29.543 29.700 -0.040 0.000 1.252 280 E HN 0.347 nan 8.360 nan 0.000 0.494 281 C N 1.393 120.668 119.300 -0.041 0.000 2.489 281 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 281 C C 2.446 177.450 174.990 0.024 0.000 1.266 281 C CA 0.800 59.817 59.018 -0.003 0.000 1.707 281 C CB -1.259 26.473 27.740 -0.013 0.000 2.059 281 C HN 0.466 nan 8.230 nan 0.000 0.481 282 N N 1.208 119.926 118.700 0.031 0.000 2.043 282 N HA -0.133 4.607 4.740 -0.000 0.000 0.193 282 N C -1.045 174.509 175.510 0.073 0.000 1.037 282 N CA 1.557 54.651 53.050 0.073 0.000 0.851 282 N CB -0.820 37.737 38.487 0.116 0.000 1.027 282 N HN 0.409 nan 8.380 nan 0.000 0.422 283 P HA -0.144 nan 4.420 nan 0.000 0.215 283 P C 1.117 178.451 177.300 0.057 0.000 1.153 283 P CA 1.257 64.358 63.100 0.001 0.000 0.853 283 P CB 0.101 31.784 31.700 -0.029 0.000 0.788 284 M N -1.361 118.266 119.600 0.046 0.000 2.200 284 M HA 0.018 4.498 4.480 -0.000 0.000 0.265 284 M C 2.109 178.447 176.300 0.063 0.000 1.066 284 M CA 1.398 56.724 55.300 0.043 0.000 1.127 284 M CB -1.909 30.671 32.600 -0.034 0.000 1.379 284 M HN -0.117 nan 8.290 nan 0.000 0.420 285 A N -0.654 122.207 122.820 0.069 0.000 1.902 285 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 285 A C 2.182 179.817 177.584 0.086 0.000 1.181 285 A CA 1.514 53.593 52.037 0.069 0.000 0.623 285 A CB -1.161 17.881 19.000 0.070 0.000 0.818 285 A HN 0.496 nan 8.150 nan 0.000 0.443 286 Y N 0.459 120.753 120.300 -0.009 0.000 2.145 286 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 286 Y C 2.387 178.275 175.900 -0.021 0.000 1.145 286 Y CA 1.942 60.029 58.100 -0.021 0.000 1.148 286 Y CB -0.262 38.168 38.460 -0.051 0.000 0.981 286 Y HN 0.072 nan 8.280 nan 0.000 0.507 287 V N 0.146 120.146 119.914 0.142 0.000 2.255 287 V HA -0.388 3.732 4.120 -0.000 0.000 0.247 287 V C 2.450 178.540 176.094 -0.006 0.000 1.051 287 V CA 2.075 64.414 62.300 0.065 0.000 1.018 287 V CB -0.693 31.211 31.823 0.134 0.000 0.641 287 V HN 0.435 nan 8.190 nan 0.000 0.445 288 M N -0.429 119.181 119.600 0.016 0.000 2.073 288 M HA -0.212 4.268 4.480 -0.000 0.000 0.258 288 M C 2.221 178.496 176.300 -0.042 0.000 1.070 288 M CA 1.842 57.142 55.300 -0.000 0.000 1.103 288 M CB -1.260 31.350 32.600 0.017 0.000 1.321 288 M HN 0.451 nan 8.290 nan 0.000 0.405 289 E N -0.487 119.667 120.200 -0.077 0.000 2.077 289 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 289 E C 1.977 178.487 176.600 -0.150 0.000 0.989 289 E CA 0.781 57.118 56.400 -0.106 0.000 0.800 289 E CB -0.000 29.632 29.700 -0.113 0.000 0.746 289 E HN 0.300 nan 8.360 nan 0.000 0.452 290 K N 0.273 120.529 120.400 -0.241 0.000 2.209 290 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 290 K C 1.601 178.132 176.600 -0.115 0.000 1.048 290 K CA 0.872 57.025 56.287 -0.222 0.000 0.940 290 K CB -0.117 32.201 32.500 -0.303 0.000 0.729 290 K HN 0.055 nan 8.250 nan 0.000 0.451 291 A N -0.008 122.761 122.820 -0.085 0.000 2.337 291 A HA 0.341 4.661 4.320 -0.000 0.000 0.227 291 A C 1.167 178.727 177.584 -0.040 0.000 1.259 291 A CA 0.704 52.710 52.037 -0.052 0.000 0.870 291 A CB -0.283 18.695 19.000 -0.036 0.000 0.927 291 A HN 0.326 nan 8.150 nan 0.000 0.497 292 G N -1.605 107.168 108.800 -0.045 0.000 2.143 292 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.248 292 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.248 292 G C 0.707 175.598 174.900 -0.015 0.000 0.991 292 G CA 0.507 45.590 45.100 -0.029 0.000 0.689 292 G HN 1.305 nan 8.290 nan 0.000 0.522 293 G N -1.322 107.468 108.800 -0.016 0.000 2.583 293 G HA2 0.789 4.749 3.960 -0.000 0.000 0.280 293 G HA3 0.789 4.749 3.960 -0.000 0.000 0.280 293 G C -0.107 174.793 174.900 -0.000 0.000 1.376 293 G CA -0.715 44.386 45.100 0.001 0.000 1.043 293 G HN 0.429 nan 8.290 nan 0.000 0.538 294 M N -0.813 118.793 119.600 0.011 0.000 2.593 294 M HA 0.620 5.100 4.480 -0.000 0.000 0.290 294 M C -0.935 175.371 176.300 0.011 0.000 1.244 294 M CA -0.792 54.513 55.300 0.008 0.000 0.857 294 M CB 2.894 35.502 32.600 0.013 0.000 1.738 294 M HN 0.659 nan 8.290 nan 0.000 0.461 295 A N 1.246 124.070 122.820 0.006 0.000 2.466 295 A HA 0.724 5.044 4.320 -0.000 0.000 0.284 295 A C -1.027 176.553 177.584 -0.007 0.000 1.049 295 A CA -0.537 51.504 52.037 0.006 0.000 0.760 295 A CB 1.757 20.772 19.000 0.024 0.000 1.274 295 A HN 0.711 nan 8.150 nan 0.000 0.412 296 T N 0.142 114.678 114.554 -0.030 0.000 2.916 296 T HA 0.597 4.947 4.350 -0.000 0.000 0.292 296 T C 1.183 175.844 174.700 -0.065 0.000 1.055 296 T CA 0.474 62.545 62.100 -0.047 0.000 1.009 296 T CB 1.455 70.292 68.868 -0.050 0.000 1.118 296 T HN 1.173 nan 8.240 nan 0.000 0.497 297 T N -0.460 114.051 114.554 -0.071 0.000 3.081 297 T HA 0.423 4.773 4.350 -0.000 0.000 0.250 297 T C 1.605 176.244 174.700 -0.101 0.000 1.100 297 T CA 0.981 63.042 62.100 -0.065 0.000 1.038 297 T CB -0.048 68.797 68.868 -0.039 0.000 0.962 297 T HN 1.361 nan 8.240 nan 0.000 0.516 298 G N 1.766 110.439 108.800 -0.212 0.000 2.659 298 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.212 298 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.212 298 G C 0.990 175.380 174.900 -0.849 0.000 1.226 298 G CA 0.314 45.007 45.100 -0.679 0.000 0.739 298 G HN 0.492 nan 8.290 nan 0.000 0.528 299 K N 1.213 121.423 120.400 -0.316 0.000 2.067 299 K HA 0.256 4.576 4.320 -0.000 0.000 0.203 299 K C 1.075 177.625 176.600 -0.083 0.000 1.048 299 K CA 1.516 57.737 56.287 -0.110 0.000 0.954 299 K CB -0.000 32.512 32.500 0.020 0.000 0.737 299 K HN 0.764 nan 8.250 nan 0.000 0.444 300 E N -0.830 119.326 120.200 -0.072 0.000 2.449 300 E HA 0.545 4.895 4.350 -0.000 0.000 0.278 300 E C -1.516 175.063 176.600 -0.036 0.000 0.992 300 E CA -1.217 55.160 56.400 -0.039 0.000 0.807 300 E CB 1.280 30.972 29.700 -0.012 0.000 1.350 300 E HN -0.021 nan 8.360 nan 0.000 0.462 301 A N 1.085 123.895 122.820 -0.017 0.000 2.511 301 A HA 0.158 4.478 4.320 -0.000 0.000 0.242 301 A C 1.180 178.766 177.584 0.005 0.000 1.069 301 A CA -0.308 51.726 52.037 -0.005 0.000 0.763 301 A CB 0.280 19.284 19.000 0.006 0.000 1.001 301 A HN 0.508 nan 8.150 nan 0.000 0.498 302 V N 3.270 123.188 119.914 0.008 0.000 2.380 302 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 302 V C 2.301 178.418 176.094 0.039 0.000 1.063 302 V CA 2.298 64.609 62.300 0.018 0.000 1.055 302 V CB -0.796 31.041 31.823 0.023 0.000 0.657 302 V HN 0.824 nan 8.190 nan 0.000 0.455 303 L N -0.333 120.921 121.223 0.052 0.000 2.456 303 L HA -0.100 4.240 4.340 -0.000 0.000 0.224 303 L C 1.653 178.565 176.870 0.071 0.000 1.148 303 L CA 0.967 55.856 54.840 0.081 0.000 0.825 303 L CB -0.465 41.652 42.059 0.096 0.000 0.937 303 L HN 0.380 nan 8.230 nan 0.000 0.450 304 D N -0.797 119.629 120.400 0.045 0.000 2.349 304 D HA 0.064 4.704 4.640 -0.000 0.000 0.214 304 D C 0.588 176.903 176.300 0.025 0.000 1.063 304 D CA 0.227 54.248 54.000 0.035 0.000 0.847 304 D CB 0.535 41.349 40.800 0.025 0.000 0.933 304 D HN -0.016 nan 8.370 nan 0.000 0.513 305 V N 2.136 122.064 119.914 0.022 0.000 2.521 305 V HA 0.034 4.154 4.120 -0.000 0.000 0.286 305 V C 0.749 176.848 176.094 0.008 0.000 1.034 305 V CA -0.116 62.191 62.300 0.011 0.000 1.045 305 V CB 0.859 32.685 31.823 0.005 0.000 0.974 305 V HN -0.027 nan 8.190 nan 0.000 0.480 306 I N 8.260 128.830 120.570 0.000 0.000 2.301 306 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 306 I C -1.984 174.122 176.117 -0.019 0.000 1.046 306 I CA -1.607 59.687 61.300 -0.010 0.000 1.282 306 I CB 1.141 39.136 38.000 -0.008 0.000 1.409 306 I HN 0.488 nan 8.210 nan 0.000 0.484 307 P HA 0.152 nan 4.420 nan 0.000 0.272 307 P C 0.534 177.812 177.300 -0.037 0.000 1.223 307 P CA -0.260 62.817 63.100 -0.039 0.000 0.784 307 P CB 0.765 32.430 31.700 -0.058 0.000 0.923 308 T N -3.929 110.607 114.554 -0.030 0.000 2.954 308 T HA 0.210 4.560 4.350 -0.000 0.000 0.252 308 T C -0.038 174.649 174.700 -0.022 0.000 0.983 308 T CA 0.016 62.102 62.100 -0.023 0.000 0.941 308 T CB 0.068 68.928 68.868 -0.012 0.000 1.141 308 T HN 0.255 nan 8.240 nan 0.000 0.500 309 D N 1.032 121.416 120.400 -0.026 0.000 2.934 309 D HA 0.351 4.991 4.640 -0.000 0.000 0.230 309 D C 1.062 177.328 176.300 -0.056 0.000 1.204 309 D CA -0.491 53.495 54.000 -0.024 0.000 0.873 309 D CB 2.673 43.475 40.800 0.003 0.000 1.645 309 D HN 0.292 nan 8.370 nan 0.000 0.502 310 I N -1.067 119.440 120.570 -0.106 0.000 2.394 310 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 310 I C 1.093 177.066 176.117 -0.240 0.000 1.136 310 I CA 1.125 62.306 61.300 -0.198 0.000 1.425 310 I CB -0.165 37.670 38.000 -0.275 0.000 1.079 310 I HN 0.251 nan 8.210 nan 0.000 0.425 311 H N 2.642 121.743 119.070 0.052 0.000 2.519 311 H HA 0.208 4.764 4.556 -0.000 0.000 0.289 311 H C 0.303 175.606 175.328 -0.042 0.000 1.040 311 H CA -0.223 55.848 56.048 0.039 0.000 1.165 311 H CB -0.330 29.470 29.762 0.064 0.000 1.462 311 H HN 0.641 nan 8.280 nan 0.000 0.555 312 Q N 1.076 120.881 119.800 0.009 0.000 2.392 312 Q HA 0.199 4.539 4.340 -0.000 0.000 0.262 312 Q C -0.367 175.596 176.000 -0.062 0.000 1.003 312 Q CA -0.158 55.634 55.803 -0.018 0.000 0.888 312 Q CB 1.216 29.939 28.738 -0.024 0.000 1.260 312 Q HN 0.195 nan 8.270 nan 0.000 0.435 313 R N 0.805 121.273 120.500 -0.054 0.000 2.536 313 R HA 0.754 5.094 4.340 -0.000 0.000 0.279 313 R C -0.971 175.288 176.300 -0.067 0.000 1.001 313 R CA -0.454 55.597 56.100 -0.080 0.000 1.027 313 R CB 1.692 31.944 30.300 -0.079 0.000 1.096 313 R HN 0.778 nan 8.270 nan 0.000 0.502 314 A N 2.580 125.355 122.820 -0.076 0.000 2.449 314 A HA 0.633 4.953 4.320 -0.000 0.000 0.302 314 A C -2.624 174.934 177.584 -0.043 0.000 1.048 314 A CA -1.940 50.068 52.037 -0.048 0.000 0.708 314 A CB 1.580 20.556 19.000 -0.040 0.000 1.274 314 A HN 0.399 nan 8.150 nan 0.000 0.410 315 P HA 0.460 nan 4.420 nan 0.000 0.277 315 P C -0.811 176.480 177.300 -0.014 0.000 1.240 315 P CA -0.304 62.792 63.100 -0.007 0.000 0.798 315 P CB 1.337 33.042 31.700 0.008 0.000 0.979 316 V N 3.712 123.618 119.914 -0.014 0.000 2.851 316 V HA 0.564 4.684 4.120 -0.000 0.000 0.307 316 V C -1.482 174.554 176.094 -0.097 0.000 1.129 316 V CA -0.626 61.667 62.300 -0.013 0.000 0.932 316 V CB 1.749 33.619 31.823 0.079 0.000 1.024 316 V HN 0.260 nan 8.190 nan 0.000 0.426 317 I N 7.429 127.911 120.570 -0.147 0.000 2.534 317 I HA 0.741 4.911 4.170 -0.000 0.000 0.288 317 I C -0.831 175.222 176.117 -0.108 0.000 1.077 317 I CA -0.279 60.859 61.300 -0.269 0.000 1.051 317 I CB 1.821 39.418 38.000 -0.671 0.000 1.234 317 I HN 0.647 nan 8.210 nan 0.000 0.425 318 L N 3.996 125.217 121.223 -0.003 0.000 2.568 318 L HA 1.163 5.503 4.340 -0.000 0.000 0.257 318 L C -0.026 176.895 176.870 0.086 0.000 1.024 318 L CA -0.251 54.622 54.840 0.056 0.000 0.854 318 L CB 1.598 43.717 42.059 0.100 0.000 1.460 318 L HN 0.864 nan 8.230 nan 0.000 0.409 319 G N -0.522 108.319 108.800 0.068 0.000 2.255 319 G HA2 0.092 4.052 3.960 -0.000 0.000 0.216 319 G HA3 0.092 4.052 3.960 -0.000 0.000 0.216 319 G C -0.901 174.038 174.900 0.066 0.000 1.307 319 G CA -0.408 44.739 45.100 0.078 0.000 1.162 319 G HN 0.910 nan 8.290 nan 0.000 0.494 320 S N 3.165 118.915 115.700 0.084 0.000 2.573 320 S HA 0.292 4.762 4.470 -0.000 0.000 0.297 320 S C -0.658 173.987 174.600 0.075 0.000 1.280 320 S CA 0.346 58.592 58.200 0.078 0.000 1.061 320 S CB 1.444 64.707 63.200 0.104 0.000 0.812 320 S HN 0.550 nan 8.310 nan 0.000 0.500 321 P HA -0.109 nan 4.420 nan 0.000 0.216 321 P C 0.682 178.022 177.300 0.068 0.000 1.153 321 P CA 1.068 64.198 63.100 0.050 0.000 0.848 321 P CB 0.086 31.806 31.700 0.034 0.000 0.787 322 D N -0.042 120.406 120.400 0.081 0.000 2.123 322 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 322 D C 1.698 178.081 176.300 0.138 0.000 0.992 322 D CA 1.069 55.129 54.000 0.100 0.000 0.833 322 D CB -0.727 40.135 40.800 0.104 0.000 0.954 322 D HN 0.168 nan 8.370 nan 0.000 0.455 323 D N 0.038 120.539 120.400 0.168 0.000 2.097 323 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 323 D C 2.290 178.679 176.300 0.148 0.000 0.989 323 D CA 0.639 54.774 54.000 0.224 0.000 0.827 323 D CB -0.277 40.685 40.800 0.271 0.000 0.966 323 D HN 0.096 nan 8.370 nan 0.000 0.456 324 V N 1.309 121.276 119.914 0.088 0.000 2.427 324 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 324 V C 2.673 178.824 176.094 0.095 0.000 1.051 324 V CA 0.950 63.283 62.300 0.055 0.000 1.048 324 V CB -0.444 31.395 31.823 0.027 0.000 0.666 324 V HN 0.169 nan 8.190 nan 0.000 0.456 325 L N -0.139 121.133 121.223 0.082 0.000 2.046 325 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 325 L C 2.612 179.527 176.870 0.076 0.000 1.077 325 L CA 1.990 56.871 54.840 0.068 0.000 0.747 325 L CB -0.517 41.577 42.059 0.058 0.000 0.896 325 L HN 0.415 nan 8.230 nan 0.000 0.432 326 E N 0.133 120.406 120.200 0.121 0.000 2.051 326 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 326 E C 2.137 178.832 176.600 0.158 0.000 0.991 326 E CA 1.495 57.993 56.400 0.164 0.000 0.799 326 E CB -0.151 29.701 29.700 0.255 0.000 0.748 326 E HN 0.386 nan 8.360 nan 0.000 0.449 327 F N 1.072 120.958 119.950 -0.107 0.000 2.171 327 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 327 F C 1.797 177.538 175.800 -0.098 0.000 1.090 327 F CA 1.260 59.046 58.000 -0.357 0.000 1.293 327 F CB -0.124 38.398 39.000 -0.797 0.000 1.013 327 F HN 0.010 nan 8.300 nan 0.000 0.486 328 L N 0.139 121.260 121.223 -0.169 0.000 2.093 328 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 328 L C 2.489 179.297 176.870 -0.104 0.000 1.085 328 L CA 1.318 56.049 54.840 -0.183 0.000 0.755 328 L CB -0.619 41.422 42.059 -0.031 0.000 0.904 328 L HN 0.086 nan 8.230 nan 0.000 0.435 329 K N -0.382 119.986 120.400 -0.053 0.000 2.026 329 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 329 K C 2.022 178.603 176.600 -0.031 0.000 1.048 329 K CA 1.307 57.584 56.287 -0.018 0.000 0.929 329 K CB -0.258 32.249 32.500 0.011 0.000 0.713 329 K HN 0.113 nan 8.250 nan 0.000 0.439 330 V N 0.651 120.528 119.914 -0.060 0.000 2.343 330 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 330 V C 2.050 178.107 176.094 -0.062 0.000 1.051 330 V CA 1.660 63.943 62.300 -0.028 0.000 1.036 330 V CB -0.576 31.251 31.823 0.007 0.000 0.654 330 V HN 0.281 nan 8.190 nan 0.000 0.451 331 Y N 1.366 121.397 120.300 -0.449 0.000 2.165 331 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 331 Y C 2.568 178.381 175.900 -0.144 0.000 1.155 331 Y CA 2.378 60.232 58.100 -0.410 0.000 1.164 331 Y CB -0.115 37.971 38.460 -0.625 0.000 0.978 331 Y HN 0.301 nan 8.280 nan 0.000 0.513 332 E N 0.539 120.761 120.200 0.038 0.000 2.110 332 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 332 E C 2.199 178.755 176.600 -0.074 0.000 0.988 332 E CA 1.423 57.830 56.400 0.013 0.000 0.804 332 E CB -0.254 29.469 29.700 0.037 0.000 0.745 332 E HN 0.443 nan 8.360 nan 0.000 0.458 333 K N -0.649 119.706 120.400 -0.074 0.000 2.152 333 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 333 K C 0.484 176.902 176.600 -0.302 0.000 1.048 333 K CA 1.390 57.581 56.287 -0.160 0.000 0.933 333 K CB -0.114 32.298 32.500 -0.146 0.000 0.721 333 K HN 0.272 nan 8.250 nan 0.000 0.447 334 H N -0.823 118.124 119.070 -0.204 0.000 2.550 334 H HA 0.206 4.762 4.556 -0.000 0.000 0.304 334 H C 0.287 175.452 175.328 -0.272 0.000 1.086 334 H CA 0.321 56.238 56.048 -0.219 0.000 1.089 334 H CB 0.736 30.360 29.762 -0.231 0.000 1.528 334 H HN 0.235 nan 8.280 nan 0.000 0.539 335 S N -0.882 114.716 115.700 -0.170 0.000 4.159 335 S HA -0.060 4.410 4.470 -0.000 0.000 0.608 335 S C -0.333 174.163 174.600 -0.174 0.000 1.866 335 S CA 0.669 58.779 58.200 -0.150 0.000 4.249 335 S CB -1.399 61.726 63.200 -0.125 0.000 0.202 335 S HN 1.025 nan 8.310 nan 0.000 0.455 336 A N 0.000 122.655 122.820 -0.275 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486