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_F 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 0.000 176.326 176.300 0.043 0.000 2.045 9 D CA 0.000 54.020 54.000 0.034 0.000 0.868 9 D CB 0.000 40.823 40.800 0.039 0.000 0.688 10 V N 2.531 122.469 119.914 0.041 0.000 2.814 10 V HA 0.158 4.278 4.120 0.000 0.000 0.307 10 V C -0.116 176.025 176.094 0.079 0.000 1.089 10 V CA 0.675 63.006 62.300 0.051 0.000 1.212 10 V CB 0.645 32.495 31.823 0.044 0.000 0.912 10 V HN 0.539 nan 8.190 nan 0.000 0.497 11 N N 2.327 121.090 118.700 0.105 0.000 2.225 11 N HA 0.551 5.291 4.740 0.000 0.000 0.298 11 N C -0.603 175.031 175.510 0.206 0.000 1.076 11 N CA -0.102 53.049 53.050 0.169 0.000 0.792 11 N CB 2.435 41.054 38.487 0.221 0.000 1.498 11 N HN 0.874 nan 8.380 nan 0.000 0.474 12 T N -0.675 114.014 114.554 0.224 0.000 2.948 12 T HA 0.319 4.669 4.350 0.000 0.000 0.285 12 T C 1.374 176.219 174.700 0.242 0.000 1.019 12 T CA -0.665 61.572 62.100 0.228 0.000 1.013 12 T CB 1.117 70.067 68.868 0.138 0.000 1.117 12 T HN 0.229 nan 8.240 nan 0.000 0.533 13 L N 1.130 122.380 121.223 0.044 0.000 2.012 13 L HA -0.003 4.337 4.340 0.000 0.000 0.210 13 L C 2.549 179.339 176.870 -0.133 0.000 1.073 13 L CA 2.310 56.892 54.840 -0.431 0.000 0.748 13 L CB -1.587 40.065 42.059 -0.679 0.000 0.891 13 L HN 0.956 nan 8.230 nan 0.000 0.431 14 T N -0.141 114.388 114.554 -0.042 0.000 2.708 14 T HA -0.218 4.132 4.350 0.000 0.000 0.266 14 T C 1.970 176.691 174.700 0.035 0.000 1.037 14 T CA 1.681 63.771 62.100 -0.016 0.000 1.146 14 T CB -0.309 68.557 68.868 -0.004 0.000 0.865 14 T HN 0.396 nan 8.240 nan 0.000 0.435 15 R N -0.024 120.523 120.500 0.078 0.000 2.073 15 R HA -0.097 4.243 4.340 0.000 0.000 0.234 15 R C 2.277 178.650 176.300 0.121 0.000 1.134 15 R CA 1.466 57.619 56.100 0.089 0.000 0.952 15 R CB -0.581 29.781 30.300 0.104 0.000 0.850 15 R HN 0.412 nan 8.270 nan 0.000 0.433 16 F N 0.974 120.959 119.950 0.058 0.000 2.069 16 F HA -0.217 4.311 4.527 0.000 0.000 0.298 16 F C 2.046 177.873 175.800 0.046 0.000 1.113 16 F CA 1.740 59.797 58.000 0.094 0.000 1.214 16 F CB -0.393 38.751 39.000 0.240 0.000 0.978 16 F HN -0.169 nan 8.300 nan 0.000 0.474 17 V N 0.582 120.600 119.914 0.174 0.000 2.295 17 V HA -0.365 3.755 4.120 0.000 0.000 0.246 17 V C 2.511 178.568 176.094 -0.061 0.000 1.049 17 V CA 2.311 64.637 62.300 0.043 0.000 1.024 17 V CB -0.572 31.263 31.823 0.019 0.000 0.648 17 V HN 0.457 nan 8.190 nan 0.000 0.447 18 M N -0.715 118.862 119.600 -0.040 0.000 2.159 18 M HA -0.230 4.251 4.480 0.000 0.000 0.263 18 M C 2.199 178.457 176.300 -0.070 0.000 1.063 18 M CA 1.871 57.144 55.300 -0.044 0.000 1.110 18 M CB -0.239 32.348 32.600 -0.021 0.000 1.374 18 M HN 0.389 nan 8.290 nan 0.000 0.411 19 E N -0.454 119.683 120.200 -0.105 0.000 2.106 19 E HA -0.190 4.160 4.350 0.000 0.000 0.192 19 E C 1.901 178.402 176.600 -0.165 0.000 0.984 19 E CA 0.875 57.198 56.400 -0.129 0.000 0.806 19 E CB 0.045 29.657 29.700 -0.147 0.000 0.750 19 E HN 0.421 nan 8.360 nan 0.000 0.458 20 E N -0.140 119.917 120.200 -0.238 0.000 2.106 20 E HA -0.098 4.252 4.350 0.000 0.000 0.192 20 E C 2.164 178.707 176.600 -0.095 0.000 0.984 20 E CA 1.002 57.285 56.400 -0.195 0.000 0.806 20 E CB -0.316 29.244 29.700 -0.233 0.000 0.750 20 E HN 0.340 nan 8.360 nan 0.000 0.458 21 G N 1.021 109.776 108.800 -0.075 0.000 2.421 21 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 21 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 21 G C 1.687 176.570 174.900 -0.028 0.000 1.143 21 G CA 0.128 45.207 45.100 -0.035 0.000 0.784 21 G HN 0.151 nan 8.290 nan 0.000 0.541 22 R N 0.185 120.662 120.500 -0.039 0.000 2.115 22 R HA 0.082 4.423 4.340 0.000 0.000 0.226 22 R C 2.499 178.781 176.300 -0.028 0.000 1.100 22 R CA 0.860 56.942 56.100 -0.030 0.000 0.980 22 R CB -0.155 30.126 30.300 -0.032 0.000 0.875 22 R HN 0.270 nan 8.270 nan 0.000 0.445 23 K N 0.836 121.212 120.400 -0.040 0.000 1.991 23 K HA -0.088 4.232 4.320 0.000 0.000 0.212 23 K C 1.958 178.547 176.600 -0.019 0.000 1.049 23 K CA 1.626 57.893 56.287 -0.033 0.000 0.932 23 K CB -0.187 32.285 32.500 -0.047 0.000 0.717 23 K HN 0.097 nan 8.250 nan 0.000 0.441 24 A N 0.870 123.680 122.820 -0.016 0.000 2.248 24 A HA -0.059 4.261 4.320 0.000 0.000 0.210 24 A C 0.194 177.781 177.584 0.005 0.000 1.174 24 A CA 0.528 52.564 52.037 -0.001 0.000 0.750 24 A CB -0.461 18.544 19.000 0.008 0.000 0.780 24 A HN 0.386 nan 8.150 nan 0.000 0.478 25 R N -1.624 118.876 120.500 -0.000 0.000 3.516 25 R HA -0.173 4.167 4.340 0.000 0.000 0.271 25 R C 0.754 177.060 176.300 0.011 0.000 1.098 25 R CA 0.195 56.297 56.100 0.003 0.000 0.732 25 R CB -2.331 27.970 30.300 0.003 0.000 1.152 25 R HN 0.655 nan 8.270 nan 0.000 0.455 26 G N -0.338 108.472 108.800 0.016 0.000 2.667 26 G HA2 0.157 4.117 3.960 0.000 0.000 0.250 26 G HA3 0.157 4.117 3.960 0.000 0.000 0.250 26 G C 1.225 176.142 174.900 0.028 0.000 1.212 26 G CA 0.111 45.230 45.100 0.033 0.000 0.874 26 G HN 0.291 nan 8.290 nan 0.000 0.561 27 T N -2.897 111.681 114.554 0.040 0.000 3.055 27 T HA 0.272 4.622 4.350 0.000 0.000 0.265 27 T C 1.783 176.501 174.700 0.030 0.000 1.111 27 T CA 1.136 63.255 62.100 0.031 0.000 1.118 27 T CB 0.062 68.952 68.868 0.037 0.000 0.909 27 T HN 2.096 nan 8.240 nan 0.000 0.501 28 G N 0.725 109.548 108.800 0.039 0.000 2.179 28 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 28 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 28 G C 0.519 175.445 174.900 0.042 0.000 0.990 28 G CA 0.364 45.480 45.100 0.026 0.000 0.646 28 G HN 0.524 nan 8.290 nan 0.000 0.517 29 E N -0.701 119.556 120.200 0.095 0.000 2.112 29 E HA 0.091 4.441 4.350 0.000 0.000 0.190 29 E C 2.465 179.116 176.600 0.085 0.000 0.979 29 E CA 1.107 57.597 56.400 0.150 0.000 0.814 29 E CB -0.026 29.830 29.700 0.260 0.000 0.762 29 E HN 0.454 nan 8.360 nan 0.000 0.460 30 L N 0.603 121.832 121.223 0.009 0.000 2.093 30 L HA -0.113 4.227 4.340 0.000 0.000 0.208 30 L C 2.140 178.902 176.870 -0.180 0.000 1.085 30 L CA 1.782 56.456 54.840 -0.277 0.000 0.755 30 L CB -0.626 41.284 42.059 -0.249 0.000 0.904 30 L HN 0.050 nan 8.230 nan 0.000 0.435 31 T N -0.707 113.795 114.554 -0.087 0.000 2.674 31 T HA -0.220 4.131 4.350 0.000 0.000 0.265 31 T C 1.797 176.451 174.700 -0.077 0.000 1.039 31 T CA 1.768 63.823 62.100 -0.076 0.000 1.150 31 T CB -0.182 68.661 68.868 -0.042 0.000 0.864 31 T HN 0.450 nan 8.240 nan 0.000 0.427 32 Q N 0.273 120.047 119.800 -0.042 0.000 2.062 32 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 32 Q C 2.389 178.352 176.000 -0.061 0.000 0.996 32 Q CA 1.573 57.361 55.803 -0.024 0.000 0.859 32 Q CB -0.456 28.299 28.738 0.029 0.000 0.920 32 Q HN 0.361 nan 8.270 nan 0.000 0.415 33 L N 0.353 121.521 121.223 -0.092 0.000 2.046 33 L HA -0.149 4.191 4.340 0.000 0.000 0.208 33 L C 1.852 178.595 176.870 -0.212 0.000 1.077 33 L CA 1.750 56.505 54.840 -0.143 0.000 0.747 33 L CB -0.848 41.101 42.059 -0.183 0.000 0.896 33 L HN 0.227 nan 8.230 nan 0.000 0.432 34 L N -0.135 120.949 121.223 -0.232 0.000 2.141 34 L HA -0.154 4.187 4.340 0.000 0.000 0.209 34 L C 2.367 179.085 176.870 -0.253 0.000 1.094 34 L CA 0.943 55.612 54.840 -0.285 0.000 0.763 34 L CB -0.696 41.211 42.059 -0.252 0.000 0.908 34 L HN 0.367 nan 8.230 nan 0.000 0.437 35 N N -0.358 118.240 118.700 -0.170 0.000 2.084 35 N HA -0.152 4.588 4.740 0.000 0.000 0.190 35 N C 2.043 177.482 175.510 -0.119 0.000 1.030 35 N CA 1.522 54.498 53.050 -0.123 0.000 0.849 35 N CB -0.352 38.091 38.487 -0.073 0.000 1.012 35 N HN 0.115 nan 8.380 nan 0.000 0.423 36 S N 0.846 116.472 115.700 -0.123 0.000 2.356 36 S HA -0.084 4.386 4.470 0.000 0.000 0.223 36 S C 1.867 176.367 174.600 -0.167 0.000 1.032 36 S CA 0.580 58.709 58.200 -0.119 0.000 1.005 36 S CB -0.360 62.774 63.200 -0.111 0.000 0.867 36 S HN 0.207 nan 8.310 nan 0.000 0.449 37 L N 1.738 122.813 121.223 -0.247 0.000 2.046 37 L HA -0.098 4.242 4.340 0.000 0.000 0.208 37 L C 2.596 179.303 176.870 -0.271 0.000 1.077 37 L CA 1.820 56.459 54.840 -0.335 0.000 0.747 37 L CB -1.079 40.660 42.059 -0.534 0.000 0.896 37 L HN 0.592 nan 8.230 nan 0.000 0.432 38 C N -1.539 117.609 119.300 -0.252 0.000 2.425 38 C HA -0.139 4.321 4.460 0.000 0.000 0.277 38 C C 2.591 177.615 174.990 0.057 0.000 1.280 38 C CA 1.318 60.243 59.018 -0.154 0.000 1.744 38 C CB -1.308 26.297 27.740 -0.226 0.000 1.989 38 C HN 0.621 nan 8.230 nan 0.000 0.491 39 T N 1.554 116.106 114.554 -0.004 0.000 2.684 39 T HA -0.068 4.283 4.350 0.000 0.000 0.267 39 T C 2.306 177.004 174.700 -0.003 0.000 1.036 39 T CA 2.124 64.229 62.100 0.008 0.000 1.148 39 T CB -0.695 68.159 68.868 -0.024 0.000 0.863 39 T HN 0.787 nan 8.240 nan 0.000 0.436 40 A N 0.963 123.754 122.820 -0.049 0.000 1.883 40 A HA -0.084 4.236 4.320 0.000 0.000 0.217 40 A C 2.605 180.191 177.584 0.003 0.000 1.186 40 A CA 1.559 53.561 52.037 -0.058 0.000 0.624 40 A CB -1.127 17.795 19.000 -0.130 0.000 0.822 40 A HN 0.353 nan 8.150 nan 0.000 0.444 41 V N 0.120 120.065 119.914 0.051 0.000 2.343 41 V HA -0.284 3.836 4.120 0.000 0.000 0.247 41 V C 2.469 178.719 176.094 0.261 0.000 1.051 41 V CA 2.411 64.834 62.300 0.205 0.000 1.036 41 V CB -0.638 31.304 31.823 0.199 0.000 0.654 41 V HN 0.558 nan 8.190 nan 0.000 0.451 42 K N -0.017 120.510 120.400 0.212 0.000 2.097 42 K HA -0.066 4.254 4.320 0.000 0.000 0.205 42 K C 2.301 178.912 176.600 0.018 0.000 1.050 42 K CA 1.307 57.657 56.287 0.105 0.000 0.938 42 K CB -0.351 32.173 32.500 0.041 0.000 0.718 42 K HN 0.477 nan 8.250 nan 0.000 0.442 43 A N 1.549 124.372 122.820 0.004 0.000 1.902 43 A HA -0.146 4.175 4.320 0.000 0.000 0.217 43 A C 2.118 179.658 177.584 -0.073 0.000 1.181 43 A CA 1.252 53.268 52.037 -0.035 0.000 0.623 43 A CB -0.549 18.431 19.000 -0.034 0.000 0.818 43 A HN 0.148 nan 8.150 nan 0.000 0.443 44 I N -0.805 119.714 120.570 -0.086 0.000 2.142 44 I HA -0.248 3.922 4.170 0.000 0.000 0.240 44 I C 2.845 178.724 176.117 -0.396 0.000 1.078 44 I CA 1.535 62.707 61.300 -0.213 0.000 1.343 44 I CB -0.380 37.508 38.000 -0.186 0.000 1.046 44 I HN 0.403 nan 8.210 nan 0.000 0.405 45 S N -0.017 115.455 115.700 -0.380 0.000 2.369 45 S HA -0.317 4.153 4.470 0.000 0.000 0.225 45 S C 2.324 176.823 174.600 -0.169 0.000 1.043 45 S CA 2.333 60.352 58.200 -0.303 0.000 1.074 45 S CB -0.507 62.736 63.200 0.073 0.000 0.962 45 S HN 0.479 nan 8.310 nan 0.000 0.433 46 S N 0.504 116.142 115.700 -0.102 0.000 2.372 46 S HA -0.144 4.326 4.470 0.000 0.000 0.227 46 S C 2.027 176.580 174.600 -0.079 0.000 1.044 46 S CA 1.777 59.933 58.200 -0.073 0.000 1.050 46 S CB -0.798 62.368 63.200 -0.058 0.000 0.901 46 S HN 0.722 nan 8.310 nan 0.000 0.447 47 A N 0.267 123.026 122.820 -0.101 0.000 1.929 47 A HA 0.090 4.410 4.320 0.000 0.000 0.216 47 A C 2.323 179.853 177.584 -0.090 0.000 1.176 47 A CA 1.370 53.358 52.037 -0.082 0.000 0.628 47 A CB -0.804 18.148 19.000 -0.080 0.000 0.816 47 A HN 0.437 nan 8.150 nan 0.000 0.444 48 V N -0.008 119.812 119.914 -0.156 0.000 2.343 48 V HA -0.221 3.899 4.120 0.000 0.000 0.247 48 V C 2.479 178.529 176.094 -0.073 0.000 1.051 48 V CA 2.200 64.413 62.300 -0.145 0.000 1.036 48 V CB -0.717 30.932 31.823 -0.290 0.000 0.654 48 V HN 0.461 nan 8.190 nan 0.000 0.451 49 R N 0.060 120.521 120.500 -0.066 0.000 2.339 49 R HA 0.075 4.415 4.340 0.000 0.000 0.199 49 R C 0.648 176.937 176.300 -0.020 0.000 1.018 49 R CA 0.113 56.196 56.100 -0.028 0.000 1.036 49 R CB -0.202 30.085 30.300 -0.022 0.000 0.899 49 R HN 0.274 nan 8.270 nan 0.000 0.473 50 K N -1.540 118.847 120.400 -0.021 0.000 3.218 50 K HA -0.152 4.168 4.320 0.000 0.000 0.276 50 K C -0.650 175.955 176.600 0.008 0.000 1.173 50 K CA 0.873 57.160 56.287 0.000 0.000 0.812 50 K CB -2.458 30.045 32.500 0.006 0.000 1.275 50 K HN 0.328 nan 8.250 nan 0.000 0.504 51 A N 0.086 122.904 122.820 -0.003 0.000 2.488 51 A HA 0.488 4.808 4.320 0.000 0.000 0.249 51 A C 1.583 179.179 177.584 0.020 0.000 1.083 51 A CA 1.259 53.299 52.037 0.004 0.000 0.768 51 A CB 0.130 19.122 19.000 -0.014 0.000 1.017 51 A HN 1.223 nan 8.150 nan 0.000 0.496 52 G N 1.810 110.640 108.800 0.051 0.000 2.176 52 G HA2 -0.266 3.694 3.960 0.000 0.000 0.253 52 G HA3 -0.266 3.694 3.960 0.000 0.000 0.253 52 G C 0.880 175.869 174.900 0.148 0.000 0.979 52 G CA 0.633 45.786 45.100 0.089 0.000 0.641 52 G HN 1.172 nan 8.290 nan 0.000 0.530 53 I N 1.688 122.330 120.570 0.121 0.000 2.248 53 I HA 0.049 4.219 4.170 0.000 0.000 0.248 53 I C 2.908 179.166 176.117 0.235 0.000 1.107 53 I CA 2.600 64.001 61.300 0.170 0.000 1.373 53 I CB -0.437 37.627 38.000 0.108 0.000 1.055 53 I HN 0.578 nan 8.210 nan 0.000 0.418 54 A N -0.601 122.309 122.820 0.150 0.000 1.986 54 A HA -0.289 4.031 4.320 0.000 0.000 0.220 54 A C 2.268 179.899 177.584 0.078 0.000 1.171 54 A CA 2.027 54.122 52.037 0.097 0.000 0.640 54 A CB -1.128 17.884 19.000 0.019 0.000 0.811 54 A HN 0.646 nan 8.150 nan 0.000 0.451 55 H N -1.373 117.746 119.070 0.082 0.000 2.395 55 H HA 0.011 4.568 4.556 0.000 0.000 0.299 55 H C 2.052 177.401 175.328 0.035 0.000 1.070 55 H CA 1.448 57.525 56.048 0.048 0.000 1.356 55 H CB -0.084 29.693 29.762 0.025 0.000 1.401 55 H HN 0.466 nan 8.280 nan 0.000 0.524 56 L N 0.296 121.616 121.223 0.161 0.000 2.275 56 L HA -0.179 4.161 4.340 0.000 0.000 0.215 56 L C 0.990 177.747 176.870 -0.188 0.000 1.119 56 L CA 1.044 55.882 54.840 -0.004 0.000 0.790 56 L CB -0.029 42.037 42.059 0.012 0.000 0.919 56 L HN 0.178 nan 8.230 nan 0.000 0.443 57 Y N -0.809 119.493 120.300 0.005 0.000 2.555 57 Y HA 0.347 4.897 4.550 0.000 0.000 0.259 57 Y C 1.372 177.255 175.900 -0.030 0.000 1.179 57 Y CA 0.198 58.291 58.100 -0.011 0.000 1.230 57 Y CB 0.625 39.078 38.460 -0.012 0.000 1.146 57 Y HN 0.133 nan 8.280 nan 0.000 0.526 58 G N 0.801 109.622 108.800 0.035 0.000 2.165 58 G HA2 -0.291 3.670 3.960 0.000 0.000 0.226 58 G HA3 -0.291 3.670 3.960 0.000 0.000 0.226 58 G C 1.001 175.875 174.900 -0.044 0.000 1.035 58 G CA 0.415 45.508 45.100 -0.012 0.000 0.744 58 G HN 0.535 nan 8.290 nan 0.000 0.501 59 I N -0.380 120.126 120.570 -0.108 0.000 2.286 59 I HA 0.044 4.214 4.170 0.000 0.000 0.248 59 I C 2.427 178.448 176.117 -0.160 0.000 1.115 59 I CA 2.093 63.299 61.300 -0.157 0.000 1.392 59 I CB 0.023 37.876 38.000 -0.244 0.000 1.065 59 I HN 0.428 nan 8.210 nan 0.000 0.418 60 A N 0.289 122.996 122.820 -0.187 0.000 2.275 60 A HA 0.492 4.812 4.320 0.000 0.000 0.212 60 A C 0.903 178.469 177.584 -0.030 0.000 1.201 60 A CA 0.581 52.568 52.037 -0.083 0.000 0.843 60 A CB -0.397 18.589 19.000 -0.023 0.000 0.873 60 A HN 0.611 nan 8.150 nan 0.000 0.492 73 L N 2.627 123.850 121.223 -0.001 0.000 2.056 73 L HA -0.037 4.303 4.340 0.000 0.000 0.207 73 L C 1.241 178.110 176.870 -0.001 0.000 1.078 73 L CA 2.733 57.569 54.840 -0.007 0.000 0.749 73 L CB -0.502 41.553 42.059 -0.008 0.000 0.901 73 L HN 0.510 nan 8.230 nan 0.000 0.433 74 D N -1.927 118.478 120.400 0.010 0.000 2.224 74 D HA -0.139 4.501 4.640 0.000 0.000 0.205 74 D C 1.968 178.281 176.300 0.021 0.000 0.965 74 D CA 1.176 55.189 54.000 0.021 0.000 0.852 74 D CB -0.759 40.055 40.800 0.023 0.000 0.947 74 D HN 0.212 nan 8.370 nan 0.000 0.494 75 V N 0.439 120.360 119.914 0.011 0.000 2.307 75 V HA -0.178 3.942 4.120 0.000 0.000 0.245 75 V C 2.483 178.583 176.094 0.011 0.000 1.045 75 V CA 1.268 63.574 62.300 0.010 0.000 1.024 75 V CB -0.686 31.139 31.823 0.002 0.000 0.651 75 V HN 0.185 nan 8.190 nan 0.000 0.449 76 L N 0.395 121.619 121.223 0.001 0.000 1.990 76 L HA -0.177 4.163 4.340 0.000 0.000 0.213 76 L C 2.548 179.414 176.870 -0.005 0.000 1.072 76 L CA 2.312 57.147 54.840 -0.008 0.000 0.755 76 L CB -0.964 41.083 42.059 -0.019 0.000 0.889 76 L HN 0.294 nan 8.230 nan 0.000 0.432 77 S N -0.152 115.549 115.700 0.001 0.000 2.359 77 S HA -0.277 4.193 4.470 0.000 0.000 0.223 77 S C 1.824 176.450 174.600 0.043 0.000 1.039 77 S CA 1.767 59.975 58.200 0.014 0.000 1.042 77 S CB -0.721 62.499 63.200 0.035 0.000 0.915 77 S HN 0.654 nan 8.310 nan 0.000 0.439 78 N N 1.316 120.067 118.700 0.084 0.000 2.061 78 N HA -0.150 4.591 4.740 0.000 0.000 0.193 78 N C 1.179 176.748 175.510 0.098 0.000 1.030 78 N CA 1.805 54.947 53.050 0.154 0.000 0.856 78 N CB -0.333 38.227 38.487 0.122 0.000 1.023 78 N HN 0.228 nan 8.380 nan 0.000 0.424 79 D N -0.127 120.298 120.400 0.043 0.000 2.117 79 D HA -0.105 4.535 4.640 0.000 0.000 0.197 79 D C 2.052 178.342 176.300 -0.017 0.000 0.987 79 D CA 0.646 54.655 54.000 0.015 0.000 0.829 79 D CB -0.323 40.479 40.800 0.003 0.000 0.961 79 D HN 0.329 nan 8.370 nan 0.000 0.460 80 L N 0.282 121.486 121.223 -0.031 0.000 1.994 80 L HA -0.172 4.168 4.340 0.000 0.000 0.208 80 L C 2.596 179.399 176.870 -0.112 0.000 1.071 80 L CA 0.811 55.615 54.840 -0.061 0.000 0.745 80 L CB -0.529 41.497 42.059 -0.055 0.000 0.892 80 L HN -0.054 nan 8.230 nan 0.000 0.431 81 V N -0.794 119.021 119.914 -0.166 0.000 2.295 81 V HA -0.319 3.801 4.120 0.000 0.000 0.246 81 V C 2.587 178.480 176.094 -0.334 0.000 1.049 81 V CA 1.621 63.697 62.300 -0.373 0.000 1.024 81 V CB -0.476 30.908 31.823 -0.733 0.000 0.648 81 V HN 0.378 nan 8.190 nan 0.000 0.447 82 M N 0.126 119.644 119.600 -0.137 0.000 2.117 82 M HA -0.164 4.316 4.480 0.000 0.000 0.262 82 M C 2.122 178.395 176.300 -0.046 0.000 1.065 82 M CA 1.965 57.264 55.300 -0.001 0.000 1.114 82 M CB -1.630 31.032 32.600 0.103 0.000 1.361 82 M HN 0.517 nan 8.290 nan 0.000 0.408 83 N N -0.266 118.400 118.700 -0.057 0.000 2.188 83 N HA -0.102 4.639 4.740 0.000 0.000 0.184 83 N C 1.565 177.026 175.510 -0.083 0.000 1.018 83 N CA 1.225 54.238 53.050 -0.060 0.000 0.858 83 N CB 0.150 38.608 38.487 -0.048 0.000 0.989 83 N HN 0.071 nan 8.380 nan 0.000 0.426 84 M N 0.161 119.698 119.600 -0.105 0.000 2.123 84 M HA -0.001 4.479 4.480 0.000 0.000 0.263 84 M C 2.011 178.240 176.300 -0.119 0.000 1.069 84 M CA 0.988 56.223 55.300 -0.108 0.000 1.133 84 M CB -1.168 31.360 32.600 -0.121 0.000 1.356 84 M HN 0.232 nan 8.290 nan 0.000 0.415 85 L N -0.219 120.914 121.223 -0.150 0.000 2.042 85 L HA -0.270 4.070 4.340 0.000 0.000 0.210 85 L C 2.474 179.291 176.870 -0.089 0.000 1.076 85 L CA 1.405 56.171 54.840 -0.124 0.000 0.749 85 L CB -0.755 41.220 42.059 -0.140 0.000 0.893 85 L HN 0.335 nan 8.230 nan 0.000 0.432 86 K N -0.021 120.324 120.400 -0.092 0.000 2.097 86 K HA -0.137 4.183 4.320 0.000 0.000 0.206 86 K C 2.102 178.569 176.600 -0.222 0.000 1.049 86 K CA 1.774 57.987 56.287 -0.123 0.000 0.933 86 K CB -0.114 32.324 32.500 -0.103 0.000 0.717 86 K HN 0.374 nan 8.250 nan 0.000 0.442 87 S N -0.045 115.544 115.700 -0.185 0.000 2.593 87 S HA -0.022 4.448 4.470 0.000 0.000 0.217 87 S C 1.688 176.221 174.600 -0.112 0.000 0.966 87 S CA 0.549 58.614 58.200 -0.224 0.000 0.914 87 S CB 0.145 63.281 63.200 -0.106 0.000 0.776 87 S HN 0.232 nan 8.310 nan 0.000 0.523 88 S N 0.861 116.526 115.700 -0.058 0.000 2.481 88 S HA 0.102 4.572 4.470 0.000 0.000 0.231 88 S C 0.727 175.469 174.600 0.236 0.000 0.996 88 S CA 0.123 58.365 58.200 0.070 0.000 0.942 88 S CB -1.176 62.029 63.200 0.008 0.000 0.768 88 S HN 0.508 nan 8.310 nan 0.000 0.520 89 F N -0.370 119.584 119.950 0.008 0.000 2.953 89 F HA -0.293 4.234 4.527 0.000 0.000 0.292 89 F C 1.422 177.249 175.800 0.045 0.000 0.747 89 F CA 0.404 58.417 58.000 0.021 0.000 1.222 89 F CB -1.624 37.385 39.000 0.015 0.000 1.457 89 F HN 0.421 nan 8.300 nan 0.000 0.383 90 A N -1.049 121.873 122.820 0.171 0.000 2.382 90 A HA 0.417 4.737 4.320 0.000 0.000 0.228 90 A C 1.037 178.759 177.584 0.229 0.000 1.217 90 A CA 0.869 53.032 52.037 0.210 0.000 0.923 90 A CB 0.085 19.189 19.000 0.173 0.000 0.979 90 A HN 0.357 nan 8.150 nan 0.000 0.515 91 T N -4.066 110.567 114.554 0.133 0.000 2.942 91 T HA 0.460 4.810 4.350 0.000 0.000 0.289 91 T C 0.688 175.436 174.700 0.080 0.000 1.044 91 T CA -0.062 62.116 62.100 0.130 0.000 1.023 91 T CB 1.439 70.367 68.868 0.099 0.000 1.123 91 T HN 0.650 nan 8.240 nan 0.000 0.512 92 C N -0.103 119.244 119.300 0.079 0.000 3.054 92 C HA 0.629 5.089 4.460 0.000 0.000 0.527 92 C C 0.029 175.047 174.990 0.048 0.000 1.347 92 C CA -0.371 58.675 59.018 0.047 0.000 2.453 92 C CB -0.573 27.187 27.740 0.033 0.000 3.406 92 C HN 0.664 nan 8.230 nan 0.000 0.562 93 V N 2.391 122.347 119.914 0.069 0.000 2.577 93 V HA 0.584 4.704 4.120 0.000 0.000 0.303 93 V C -0.923 175.232 176.094 0.102 0.000 1.042 93 V CA -0.183 62.157 62.300 0.066 0.000 0.872 93 V CB 1.730 33.581 31.823 0.047 0.000 0.998 93 V HN 0.390 nan 8.190 nan 0.000 0.423 94 L N 4.965 126.248 121.223 0.100 0.000 2.349 94 L HA 0.705 5.045 4.340 0.000 0.000 0.278 94 L C -0.785 176.109 176.870 0.041 0.000 0.996 94 L CA -0.739 54.190 54.840 0.148 0.000 0.825 94 L CB 2.091 44.286 42.059 0.228 0.000 1.243 94 L HN 0.366 nan 8.230 nan 0.000 0.412 95 V N 1.871 121.766 119.914 -0.031 0.000 2.417 95 V HA 0.539 4.660 4.120 0.000 0.000 0.291 95 V C -0.101 175.661 176.094 -0.552 0.000 1.024 95 V CA -0.314 61.884 62.300 -0.170 0.000 0.861 95 V CB 1.765 33.558 31.823 -0.050 0.000 0.985 95 V HN 0.792 nan 8.190 nan 0.000 0.436 96 S N 2.301 117.611 115.700 -0.650 0.000 2.542 96 S HA 0.343 4.814 4.470 0.000 0.000 0.293 96 S C 0.817 174.966 174.600 -0.753 0.000 1.089 96 S CA -0.504 57.081 58.200 -1.024 0.000 0.961 96 S CB 1.916 64.594 63.200 -0.870 0.000 1.062 96 S HN 0.844 nan 8.310 nan 0.000 0.483 97 E N 2.018 121.588 120.200 -1.048 0.000 2.187 97 E HA -0.181 4.169 4.350 0.000 0.000 0.199 97 E C 0.794 177.220 176.600 -0.290 0.000 1.004 97 E CA 1.476 57.461 56.400 -0.690 0.000 0.813 97 E CB 0.106 29.544 29.700 -0.437 0.000 0.736 97 E HN 0.722 nan 8.360 nan 0.000 0.468 98 E N 0.371 120.425 120.200 -0.245 0.000 2.474 98 E HA 0.010 4.360 4.350 0.000 0.000 0.194 98 E C -0.344 176.186 176.600 -0.116 0.000 1.041 98 E CA 0.149 56.467 56.400 -0.138 0.000 0.874 98 E CB 0.342 29.999 29.700 -0.072 0.000 0.914 98 E HN 0.229 nan 8.360 nan 0.000 0.498 99 D N 0.682 121.016 120.400 -0.111 0.000 2.375 99 D HA 0.081 4.721 4.640 0.000 0.000 0.247 99 D C 0.703 177.005 176.300 0.003 0.000 1.061 99 D CA -0.265 53.700 54.000 -0.057 0.000 0.834 99 D CB 2.246 43.023 40.800 -0.038 0.000 1.247 99 D HN -0.156 nan 8.370 nan 0.000 0.489 100 K N 1.208 121.552 120.400 -0.094 0.000 2.074 100 K HA -0.131 4.189 4.320 0.000 0.000 0.209 100 K C 0.281 176.771 176.600 -0.183 0.000 1.048 100 K CA 1.296 57.457 56.287 -0.209 0.000 0.926 100 K CB 0.265 32.509 32.500 -0.428 0.000 0.713 100 K HN 0.488 nan 8.250 nan 0.000 0.444 101 H N -1.679 117.456 119.070 0.109 0.000 2.771 101 H HA 0.375 4.931 4.556 0.000 0.000 0.367 101 H C -0.714 174.623 175.328 0.014 0.000 1.172 101 H CA -0.645 55.435 56.048 0.054 0.000 1.186 101 H CB 1.429 31.208 29.762 0.028 0.000 1.790 101 H HN 0.191 nan 8.280 nan 0.000 0.556 102 A N 1.643 124.535 122.820 0.119 0.000 2.507 102 A HA 0.191 4.511 4.320 0.000 0.000 0.235 102 A C 0.228 177.848 177.584 0.060 0.000 1.070 102 A CA -0.066 51.998 52.037 0.045 0.000 0.768 102 A CB -0.194 18.817 19.000 0.019 0.000 1.011 102 A HN 0.438 nan 8.150 nan 0.000 0.502 103 I N 2.920 123.516 120.570 0.043 0.000 2.336 103 I HA 0.194 4.364 4.170 0.000 0.000 0.292 103 I C -0.345 175.795 176.117 0.038 0.000 0.991 103 I CA -0.407 60.921 61.300 0.046 0.000 1.227 103 I CB 1.099 39.132 38.000 0.054 0.000 1.366 103 I HN 0.330 nan 8.210 nan 0.000 0.466 104 I N 7.235 127.820 120.570 0.026 0.000 2.297 104 I HA 0.181 4.351 4.170 0.000 0.000 0.291 104 I C 0.471 176.595 176.117 0.012 0.000 1.033 104 I CA -0.679 60.631 61.300 0.017 0.000 1.253 104 I CB 1.043 39.047 38.000 0.007 0.000 1.396 104 I HN 0.111 nan 8.210 nan 0.000 0.476 105 V N 7.034 126.955 119.914 0.012 0.000 2.694 105 V HA -0.063 4.058 4.120 0.000 0.000 0.306 105 V C 1.025 177.111 176.094 -0.015 0.000 1.054 105 V CA -0.471 61.825 62.300 -0.007 0.000 1.161 105 V CB 0.060 31.876 31.823 -0.011 0.000 0.916 105 V HN 0.869 nan 8.190 nan 0.000 0.490 106 E N 6.522 126.705 120.200 -0.029 0.000 2.437 106 E HA 0.014 4.364 4.350 0.000 0.000 0.263 106 E C -1.993 174.598 176.600 -0.014 0.000 1.030 106 E CA -1.062 55.325 56.400 -0.022 0.000 0.934 106 E CB 0.258 29.941 29.700 -0.029 0.000 0.943 106 E HN 0.397 nan 8.360 nan 0.000 0.444 107 P HA -0.215 nan 4.420 nan 0.000 0.216 107 P C 0.693 178.018 177.300 0.042 0.000 1.150 107 P CA 1.501 64.613 63.100 0.020 0.000 0.843 107 P CB 0.157 31.869 31.700 0.020 0.000 0.787 108 E N -0.332 119.894 120.200 0.044 0.000 2.106 108 E HA -0.137 4.213 4.350 0.000 0.000 0.192 108 E C 1.459 178.150 176.600 0.152 0.000 0.984 108 E CA 0.921 57.384 56.400 0.106 0.000 0.806 108 E CB -0.217 29.541 29.700 0.098 0.000 0.750 108 E HN 0.321 nan 8.360 nan 0.000 0.458 109 K N 0.563 120.925 120.400 -0.062 0.000 2.417 109 K HA 0.100 4.420 4.320 0.000 0.000 0.196 109 K C 0.466 176.989 176.600 -0.128 0.000 1.023 109 K CA -0.139 55.920 56.287 -0.379 0.000 1.122 109 K CB 0.328 32.548 32.500 -0.467 0.000 0.850 109 K HN -0.069 nan 8.250 nan 0.000 0.521 110 R N 0.628 121.147 120.500 0.032 0.000 2.490 110 R HA 0.207 4.548 4.340 0.000 0.000 0.280 110 R C 0.030 176.391 176.300 0.102 0.000 1.077 110 R CA 0.031 56.160 56.100 0.048 0.000 1.065 110 R CB 0.936 31.260 30.300 0.040 0.000 1.003 110 R HN 0.186 nan 8.270 nan 0.000 0.470 111 G N 0.814 109.665 108.800 0.085 0.000 2.788 111 G HA2 0.155 4.116 3.960 0.000 0.000 0.293 111 G HA3 0.155 4.116 3.960 0.000 0.000 0.293 111 G C -0.598 174.326 174.900 0.040 0.000 1.392 111 G CA -0.697 44.460 45.100 0.095 0.000 0.810 111 G HN 0.629 nan 8.290 nan 0.000 0.508 112 K N -1.308 119.069 120.400 -0.039 0.000 2.459 112 K HA 0.195 4.516 4.320 0.000 0.000 0.193 112 K C -0.500 175.938 176.600 -0.270 0.000 1.030 112 K CA 0.312 56.473 56.287 -0.211 0.000 1.026 112 K CB -0.002 32.285 32.500 -0.354 0.000 0.809 112 K HN 0.336 nan 8.250 nan 0.000 0.504 113 Y N 0.829 121.160 120.300 0.052 0.000 2.419 113 Y HA 0.383 4.934 4.550 0.000 0.000 0.328 113 Y C -0.033 175.917 175.900 0.082 0.000 1.162 113 Y CA -1.233 56.906 58.100 0.065 0.000 1.174 113 Y CB 1.768 40.258 38.460 0.050 0.000 1.228 113 Y HN -0.315 nan 8.280 nan 0.000 0.473 114 V N 3.214 123.314 119.914 0.310 0.000 2.448 114 V HA 0.536 4.657 4.120 0.000 0.000 0.295 114 V C -0.889 175.384 176.094 0.299 0.000 1.025 114 V CA -0.904 61.546 62.300 0.250 0.000 0.859 114 V CB 1.550 33.501 31.823 0.212 0.000 0.988 114 V HN 0.504 nan 8.190 nan 0.000 0.431 115 V N 3.114 123.185 119.914 0.263 0.000 2.487 115 V HA 0.419 4.539 4.120 0.000 0.000 0.298 115 V C -0.313 175.982 176.094 0.335 0.000 1.028 115 V CA -0.502 61.977 62.300 0.299 0.000 0.860 115 V CB 1.694 33.678 31.823 0.269 0.000 0.991 115 V HN 0.955 nan 8.190 nan 0.000 0.427 116 C N 6.456 125.960 119.300 0.339 0.000 2.281 116 C HA 0.844 5.304 4.460 0.000 0.000 0.325 116 C C -0.146 175.058 174.990 0.357 0.000 1.282 116 C CA -0.789 58.394 59.018 0.274 0.000 1.640 116 C CB -0.707 27.220 27.740 0.311 0.000 2.288 116 C HN 0.835 nan 8.230 nan 0.000 0.507 117 F N 0.430 120.471 119.950 0.151 0.000 2.613 117 F HA 0.681 5.208 4.527 0.000 0.000 0.314 117 F C -0.764 175.032 175.800 -0.007 0.000 1.075 117 F CA -1.100 56.983 58.000 0.139 0.000 0.945 117 F CB 1.103 40.179 39.000 0.126 0.000 1.310 117 F HN 0.307 nan 8.300 nan 0.000 0.467 118 D N 3.520 124.077 120.400 0.262 0.000 2.461 118 D HA 0.319 4.959 4.640 0.000 0.000 0.240 118 D C -1.919 174.550 176.300 0.282 0.000 1.094 118 D CA -2.301 51.779 54.000 0.133 0.000 0.868 118 D CB 2.156 43.081 40.800 0.209 0.000 1.062 118 D HN 0.311 nan 8.370 nan 0.000 0.530 119 P HA -0.045 nan 4.420 nan 0.000 0.219 119 P C 0.523 177.953 177.300 0.216 0.000 1.150 119 P CA 0.287 63.578 63.100 0.320 0.000 0.814 119 P CB 0.947 32.837 31.700 0.315 0.000 0.787 120 L N 0.115 121.438 121.223 0.168 0.000 2.448 120 L HA 0.393 4.734 4.340 0.000 0.000 0.257 120 L C -0.989 175.955 176.870 0.124 0.000 1.504 120 L CA -0.847 54.086 54.840 0.156 0.000 0.852 120 L CB 0.392 42.512 42.059 0.102 0.000 1.051 120 L HN -0.314 nan 8.230 nan 0.000 0.518 121 D N 1.576 122.054 120.400 0.130 0.000 2.455 121 D HA 0.453 5.093 4.640 0.000 0.000 0.241 121 D C 1.338 177.681 176.300 0.071 0.000 1.138 121 D CA 1.911 55.965 54.000 0.090 0.000 0.877 121 D CB 0.816 41.658 40.800 0.069 0.000 1.187 121 D HN 0.763 nan 8.370 nan 0.000 0.451 122 G N 2.022 110.856 108.800 0.057 0.000 2.159 122 G HA2 -0.350 3.610 3.960 0.000 0.000 0.256 122 G HA3 -0.350 3.610 3.960 0.000 0.000 0.256 122 G C 1.122 176.052 174.900 0.051 0.000 0.977 122 G CA 0.787 45.915 45.100 0.046 0.000 0.652 122 G HN 0.725 nan 8.290 nan 0.000 0.531 123 S N 0.487 116.221 115.700 0.057 0.000 2.507 123 S HA 0.021 4.492 4.470 0.000 0.000 0.235 123 S C 2.510 177.135 174.600 0.042 0.000 0.988 123 S CA 1.618 59.847 58.200 0.049 0.000 0.944 123 S CB -0.295 62.933 63.200 0.046 0.000 0.762 123 S HN 1.727 nan 8.310 nan 0.000 0.526 124 S N 2.522 118.249 115.700 0.045 0.000 2.399 124 S HA -0.094 4.376 4.470 0.000 0.000 0.231 124 S C 1.243 175.870 174.600 0.045 0.000 1.022 124 S CA 1.218 59.444 58.200 0.044 0.000 0.983 124 S CB -0.926 62.305 63.200 0.052 0.000 0.803 124 S HN 0.753 nan 8.310 nan 0.000 0.480 125 N N 0.327 119.055 118.700 0.046 0.000 2.251 125 N HA 0.402 5.142 4.740 0.000 0.000 0.217 125 N C 1.026 176.557 175.510 0.035 0.000 1.124 125 N CA -0.010 53.065 53.050 0.042 0.000 0.843 125 N CB 0.026 38.540 38.487 0.044 0.000 1.024 125 N HN 0.351 nan 8.380 nan 0.000 0.501 126 I N 0.823 121.415 120.570 0.035 0.000 2.657 126 I HA -0.257 3.913 4.170 0.000 0.000 0.261 126 I C 1.048 177.182 176.117 0.029 0.000 1.212 126 I CA 1.163 62.483 61.300 0.032 0.000 1.453 126 I CB 0.103 38.121 38.000 0.031 0.000 1.092 126 I HN 0.164 nan 8.210 nan 0.000 0.452 127 D N 0.293 120.711 120.400 0.030 0.000 2.221 127 D HA -0.194 4.446 4.640 0.000 0.000 0.204 127 D C 1.839 178.154 176.300 0.026 0.000 0.982 127 D CA 1.538 55.556 54.000 0.030 0.000 0.857 127 D CB -0.221 40.597 40.800 0.031 0.000 0.934 127 D HN 0.599 nan 8.370 nan 0.000 0.475 128 C N -0.784 118.532 119.300 0.026 0.000 2.778 128 C HA 0.473 4.933 4.460 0.000 0.000 0.294 128 C C 1.302 176.305 174.990 0.020 0.000 1.331 128 C CA -0.641 58.391 59.018 0.023 0.000 1.741 128 C CB -1.287 26.468 27.740 0.026 0.000 2.106 128 C HN 0.332 nan 8.230 nan 0.000 0.603 129 L N -0.647 120.588 121.223 0.021 0.000 4.001 129 L HA -0.162 4.178 4.340 0.000 0.000 0.413 129 L C 0.632 177.515 176.870 0.022 0.000 1.185 129 L CA 0.385 55.237 54.840 0.020 0.000 0.963 129 L CB -2.181 39.886 42.059 0.015 0.000 1.976 129 L HN 0.526 nan 8.230 nan 0.000 0.939 130 V N 0.805 120.733 119.914 0.022 0.000 2.740 130 V HA 0.153 4.273 4.120 0.000 0.000 0.303 130 V C 1.342 177.451 176.094 0.024 0.000 1.054 130 V CA 0.530 62.839 62.300 0.016 0.000 1.106 130 V CB 1.679 33.508 31.823 0.010 0.000 0.957 130 V HN 0.367 nan 8.190 nan 0.000 0.486 131 S N 4.686 120.396 115.700 0.017 0.000 2.599 131 S HA 0.213 4.683 4.470 0.000 0.000 0.303 131 S C -0.159 174.465 174.600 0.039 0.000 1.267 131 S CA 0.341 58.558 58.200 0.027 0.000 1.055 131 S CB 0.444 63.638 63.200 -0.010 0.000 0.790 131 S HN 1.125 nan 8.310 nan 0.000 0.500 132 V N 0.313 120.290 119.914 0.105 0.000 3.156 132 V HA 1.113 5.233 4.120 0.000 0.000 0.311 132 V C 0.258 176.460 176.094 0.180 0.000 1.208 132 V CA -0.450 61.935 62.300 0.142 0.000 1.063 132 V CB 1.752 33.678 31.823 0.171 0.000 1.098 132 V HN 0.982 nan 8.190 nan 0.000 0.452 133 G N -0.739 108.167 108.800 0.176 0.000 2.608 133 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 133 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 133 G C -1.290 173.722 174.900 0.188 0.000 1.425 133 G CA -0.355 44.768 45.100 0.037 0.000 0.787 133 G HN 0.888 nan 8.290 nan 0.000 0.484 134 T N 0.775 115.419 114.554 0.150 0.000 2.792 134 T HA 0.621 4.971 4.350 0.000 0.000 0.280 134 T C -0.253 174.605 174.700 0.263 0.000 0.990 134 T CA -0.105 62.147 62.100 0.254 0.000 0.960 134 T CB 1.047 70.092 68.868 0.296 0.000 0.939 134 T HN 0.422 nan 8.240 nan 0.000 0.439 135 I N 4.275 125.008 120.570 0.272 0.000 2.474 135 I HA 0.684 4.854 4.170 0.000 0.000 0.294 135 I C -0.798 175.512 176.117 0.322 0.000 1.005 135 I CA -1.159 60.265 61.300 0.207 0.000 1.113 135 I CB 1.416 39.494 38.000 0.130 0.000 1.289 135 I HN 0.624 nan 8.210 nan 0.000 0.436 136 F N 2.593 122.636 119.950 0.155 0.000 2.601 136 F HA 0.945 5.472 4.527 0.001 0.000 0.309 136 F C -0.337 175.501 175.800 0.063 0.000 1.089 136 F CA -0.998 57.088 58.000 0.144 0.000 0.940 136 F CB 1.665 40.710 39.000 0.075 0.000 1.273 136 F HN 0.426 nan 8.300 nan 0.000 0.450 137 G N 2.543 111.479 108.800 0.226 0.000 2.687 137 G HA2 0.671 4.631 3.960 0.000 0.000 0.301 137 G HA3 0.671 4.631 3.960 0.000 0.000 0.301 137 G C -1.826 173.082 174.900 0.014 0.000 1.416 137 G CA -0.892 44.205 45.100 -0.004 0.000 1.005 137 G HN 0.785 nan 8.290 nan 0.000 0.509 138 I N 1.698 122.161 120.570 -0.179 0.000 2.406 138 I HA 0.422 4.592 4.170 0.000 0.000 0.290 138 I C -0.907 175.042 176.117 -0.280 0.000 0.999 138 I CA -0.791 60.449 61.300 -0.099 0.000 1.124 138 I CB 1.627 39.579 38.000 -0.079 0.000 1.289 138 I HN 0.391 nan 8.210 nan 0.000 0.441 139 Y N 4.294 124.674 120.300 0.135 0.000 2.587 139 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 139 Y C 0.176 176.218 175.900 0.236 0.000 1.065 139 Y CA -0.854 57.327 58.100 0.135 0.000 1.126 139 Y CB 1.518 40.022 38.460 0.073 0.000 1.279 139 Y HN 0.413 nan 8.280 nan 0.000 0.489 140 R N 1.702 122.380 120.500 0.298 0.000 2.428 140 R HA 0.272 4.612 4.340 0.000 0.000 0.294 140 R C -0.508 175.819 176.300 0.044 0.000 1.000 140 R CA -0.898 55.230 56.100 0.046 0.000 0.960 140 R CB 0.938 31.219 30.300 -0.032 0.000 1.076 140 R HN 0.695 nan 8.270 nan 0.000 0.475 141 K N 2.951 123.329 120.400 -0.036 0.000 2.489 141 K HA -0.114 4.206 4.320 0.000 0.000 0.278 141 K C 0.742 177.331 176.600 -0.020 0.000 1.000 141 K CA 0.482 56.757 56.287 -0.019 0.000 1.012 141 K CB 0.783 33.259 32.500 -0.040 0.000 0.903 141 K HN 0.513 nan 8.250 nan 0.000 0.485 142 K N 2.149 122.542 120.400 -0.012 0.000 2.063 142 K HA -0.024 4.297 4.320 0.000 0.000 0.204 142 K C 0.275 176.866 176.600 -0.015 0.000 1.039 142 K CA 0.662 56.943 56.287 -0.010 0.000 0.957 142 K CB -0.048 32.444 32.500 -0.013 0.000 0.764 142 K HN 0.775 nan 8.250 nan 0.000 0.447 143 S N 0.124 115.813 115.700 -0.018 0.000 2.600 143 S HA 0.027 4.498 4.470 0.000 0.000 0.265 143 S C 0.774 175.363 174.600 -0.017 0.000 1.325 143 S CA -0.048 58.142 58.200 -0.016 0.000 1.002 143 S CB 1.213 64.402 63.200 -0.017 0.000 0.921 143 S HN 0.408 nan 8.310 nan 0.000 0.554 144 T N -2.789 111.757 114.554 -0.014 0.000 3.092 144 T HA 0.218 4.569 4.350 0.000 0.000 0.258 144 T C -0.020 174.673 174.700 -0.011 0.000 1.031 144 T CA -0.522 61.570 62.100 -0.013 0.000 0.925 144 T CB -0.379 68.482 68.868 -0.012 0.000 1.036 144 T HN 0.532 nan 8.240 nan 0.000 0.544 145 D N 2.207 122.600 120.400 -0.011 0.000 2.352 145 D HA 0.067 4.707 4.640 0.000 0.000 0.238 145 D C 0.401 176.695 176.300 -0.010 0.000 1.286 145 D CA 0.039 54.033 54.000 -0.011 0.000 0.923 145 D CB 0.625 41.418 40.800 -0.012 0.000 1.146 145 D HN 0.378 nan 8.370 nan 0.000 0.471 146 E N 0.836 121.031 120.200 -0.009 0.000 2.437 146 E HA 0.032 4.382 4.350 0.000 0.000 0.263 146 E C -2.022 174.573 176.600 -0.008 0.000 1.030 146 E CA -1.215 55.181 56.400 -0.007 0.000 0.934 146 E CB 0.462 30.157 29.700 -0.007 0.000 0.943 146 E HN 0.119 nan 8.360 nan 0.000 0.444 147 P HA -0.075 nan 4.420 nan 0.000 0.265 147 P C -0.981 176.315 177.300 -0.007 0.000 1.187 147 P CA 0.323 63.421 63.100 -0.004 0.000 0.766 147 P CB 0.746 32.448 31.700 0.004 0.000 0.820 148 S N -0.067 115.627 115.700 -0.010 0.000 2.656 148 S HA 0.213 4.683 4.470 0.000 0.000 0.273 148 S C 0.852 175.442 174.600 -0.017 0.000 1.168 148 S CA -0.776 57.415 58.200 -0.015 0.000 0.817 148 S CB 1.500 64.687 63.200 -0.021 0.000 1.146 148 S HN 0.456 nan 8.310 nan 0.000 0.475 149 E N 0.484 120.672 120.200 -0.020 0.000 2.338 149 E HA -0.086 4.264 4.350 0.000 0.000 0.197 149 E C 1.368 177.945 176.600 -0.039 0.000 1.007 149 E CA 0.716 57.102 56.400 -0.022 0.000 0.849 149 E CB -0.104 29.587 29.700 -0.015 0.000 0.774 149 E HN 0.534 nan 8.360 nan 0.000 0.506 150 K N 0.521 120.897 120.400 -0.039 0.000 2.147 150 K HA -0.141 4.179 4.320 0.000 0.000 0.205 150 K C 1.420 177.979 176.600 -0.069 0.000 1.049 150 K CA 1.228 57.485 56.287 -0.050 0.000 0.936 150 K CB 0.018 32.494 32.500 -0.039 0.000 0.722 150 K HN 0.225 nan 8.250 nan 0.000 0.446 151 D N 0.282 120.647 120.400 -0.058 0.000 2.309 151 D HA -0.113 4.528 4.640 0.000 0.000 0.212 151 D C 1.324 177.553 176.300 -0.120 0.000 0.968 151 D CA 0.685 54.645 54.000 -0.066 0.000 0.882 151 D CB 0.228 41.012 40.800 -0.027 0.000 0.918 151 D HN 0.195 nan 8.370 nan 0.000 0.503 152 A N 0.031 122.779 122.820 -0.120 0.000 2.267 152 A HA 0.155 4.476 4.320 0.000 0.000 0.213 152 A C 1.276 178.711 177.584 -0.248 0.000 1.192 152 A CA -0.151 51.784 52.037 -0.170 0.000 0.851 152 A CB 0.071 19.032 19.000 -0.066 0.000 0.881 152 A HN 0.115 nan 8.150 nan 0.000 0.494 153 L N 1.538 122.640 121.223 -0.201 0.000 2.783 153 L HA 0.225 4.565 4.340 0.000 0.000 0.235 153 L C -0.320 176.427 176.870 -0.204 0.000 1.260 153 L CA -0.151 54.584 54.840 -0.174 0.000 1.184 153 L CB -0.133 41.863 42.059 -0.105 0.000 1.472 153 L HN 0.404 nan 8.230 nan 0.000 0.426 154 Q N 1.622 121.211 119.800 -0.352 0.000 2.257 154 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 154 Q C -2.341 173.555 176.000 -0.173 0.000 0.997 154 Q CA -2.095 53.530 55.803 -0.298 0.000 0.873 154 Q CB 1.990 30.448 28.738 -0.467 0.000 1.312 154 Q HN 0.082 nan 8.270 nan 0.000 0.450 155 P HA -0.038 nan 4.420 nan 0.000 0.272 155 P C 0.429 177.837 177.300 0.179 0.000 1.240 155 P CA 0.085 63.214 63.100 0.049 0.000 0.791 155 P CB 0.503 32.233 31.700 0.051 0.000 0.978 156 G N 1.849 110.758 108.800 0.182 0.000 2.475 156 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 156 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 156 G C 1.527 176.560 174.900 0.221 0.000 1.125 156 G CA 0.237 45.473 45.100 0.227 0.000 0.755 156 G HN 0.410 nan 8.290 nan 0.000 0.565 157 R N 0.685 121.294 120.500 0.182 0.000 2.185 157 R HA -0.081 4.259 4.340 0.000 0.000 0.247 157 R C 1.488 177.900 176.300 0.185 0.000 1.159 157 R CA 1.122 57.323 56.100 0.168 0.000 0.988 157 R CB -0.496 29.873 30.300 0.115 0.000 0.871 157 R HN 0.361 nan 8.270 nan 0.000 0.458 158 N N 0.442 119.287 118.700 0.241 0.000 2.398 158 N HA 0.036 4.776 4.740 0.000 0.000 0.188 158 N C 0.417 176.025 175.510 0.164 0.000 1.122 158 N CA 0.068 53.270 53.050 0.252 0.000 0.866 158 N CB 0.132 38.798 38.487 0.298 0.000 0.970 158 N HN 0.146 nan 8.380 nan 0.000 0.462 159 L N 0.812 121.987 121.223 -0.080 0.000 2.540 159 L HA -0.027 4.313 4.340 0.000 0.000 0.276 159 L C 1.474 178.136 176.870 -0.347 0.000 1.212 159 L CA -0.195 54.284 54.840 -0.603 0.000 0.893 159 L CB 0.900 42.377 42.059 -0.970 0.000 1.138 159 L HN -0.078 nan 8.230 nan 0.000 0.491 160 V N 3.453 123.190 119.914 -0.295 0.000 2.535 160 V HA 0.111 4.231 4.120 0.000 0.000 0.246 160 V C 0.749 176.768 176.094 -0.124 0.000 1.045 160 V CA 1.406 63.657 62.300 -0.082 0.000 1.058 160 V CB 0.097 31.955 31.823 0.057 0.000 0.689 160 V HN 0.884 nan 8.190 nan 0.000 0.461 161 A N -1.395 121.242 122.820 -0.305 0.000 2.605 161 A HA 0.893 5.214 4.320 0.000 0.000 0.294 161 A C -1.017 176.368 177.584 -0.333 0.000 1.062 161 A CA 0.150 52.066 52.037 -0.201 0.000 0.682 161 A CB 1.499 20.489 19.000 -0.017 0.000 1.278 161 A HN 0.770 nan 8.150 nan 0.000 0.410 162 A N -0.385 122.300 122.820 -0.225 0.000 2.610 162 A HA 1.062 5.382 4.320 0.000 0.000 0.291 162 A C -0.034 177.269 177.584 -0.468 0.000 1.086 162 A CA 0.149 51.974 52.037 -0.353 0.000 0.677 162 A CB 1.008 19.779 19.000 -0.382 0.000 1.278 162 A HN 2.815 nan 8.150 nan 0.000 0.414 163 G N -1.321 106.813 108.800 -1.109 0.000 2.336 163 G HA2 0.664 4.624 3.960 0.000 0.000 0.286 163 G HA3 0.664 4.624 3.960 0.000 0.000 0.286 163 G C -1.504 172.812 174.900 -0.974 0.000 1.269 163 G CA 0.411 44.963 45.100 -0.913 0.000 0.873 163 G HN 2.277 nan 8.290 nan 0.000 0.494 164 Y N -2.408 117.631 120.300 -0.434 0.000 2.609 164 Y HA 0.854 5.404 4.550 0.000 0.000 0.336 164 Y C -0.309 175.573 175.900 -0.031 0.000 1.129 164 Y CA -1.317 56.690 58.100 -0.154 0.000 1.040 164 Y CB 1.264 39.628 38.460 -0.161 0.000 1.310 164 Y HN 1.411 nan 8.280 nan 0.000 0.460 165 A N 2.365 125.261 122.820 0.126 0.000 2.303 165 A HA 0.688 5.008 4.320 0.000 0.000 0.320 165 A C -1.832 175.539 177.584 -0.355 0.000 1.192 165 A CA -0.676 51.275 52.037 -0.143 0.000 0.821 165 A CB 1.091 19.974 19.000 -0.196 0.000 1.188 165 A HN 0.831 nan 8.150 nan 0.000 0.492 166 L N 3.000 124.038 121.223 -0.307 0.000 2.282 166 L HA 0.600 4.940 4.340 0.000 0.000 0.288 166 L C -1.456 175.164 176.870 -0.416 0.000 1.033 166 L CA -0.278 54.361 54.840 -0.336 0.000 0.807 166 L CB 0.515 42.441 42.059 -0.223 0.000 1.209 166 L HN 0.570 nan 8.230 nan 0.000 0.423 167 Y N 5.360 125.677 120.300 0.027 0.000 2.907 167 Y HA 0.635 5.185 4.550 0.001 0.000 0.332 167 Y C 0.885 176.784 175.900 -0.001 0.000 1.211 167 Y CA -0.278 57.834 58.100 0.021 0.000 1.387 167 Y CB 0.331 38.808 38.460 0.029 0.000 1.396 167 Y HN 0.711 nan 8.280 nan 0.000 0.519 168 G N 0.363 109.203 108.800 0.066 0.000 3.134 168 G HA2 0.174 4.134 3.960 0.000 0.000 0.158 168 G HA3 0.174 4.134 3.960 0.000 0.000 0.158 168 G C 1.152 176.075 174.900 0.039 0.000 1.334 168 G CA 0.008 45.127 45.100 0.032 0.000 1.001 168 G HN 0.406 nan 8.290 nan 0.000 0.600 169 S N -0.491 115.223 115.700 0.022 0.000 2.374 169 S HA 0.207 4.677 4.470 0.000 0.000 0.227 169 S C 1.088 175.703 174.600 0.026 0.000 1.037 169 S CA 1.593 59.807 58.200 0.024 0.000 1.024 169 S CB -0.443 62.770 63.200 0.022 0.000 0.861 169 S HN 1.413 nan 8.310 nan 0.000 0.456 170 A N 0.013 122.847 122.820 0.023 0.000 2.435 170 A HA 0.702 5.022 4.320 0.000 0.000 0.296 170 A C -0.417 177.189 177.584 0.037 0.000 1.147 170 A CA -0.680 51.373 52.037 0.027 0.000 0.775 170 A CB 1.203 20.214 19.000 0.018 0.000 1.340 170 A HN 0.219 nan 8.150 nan 0.000 0.427 171 T N 1.736 116.327 114.554 0.062 0.000 2.743 171 T HA 0.532 4.883 4.350 0.000 0.000 0.293 171 T C -0.314 174.445 174.700 0.098 0.000 0.945 171 T CA 0.245 62.404 62.100 0.098 0.000 1.030 171 T CB 0.159 69.147 68.868 0.200 0.000 0.912 171 T HN 0.584 nan 8.240 nan 0.000 0.483 172 M N 4.616 124.243 119.600 0.044 0.000 2.327 172 M HA 0.576 5.056 4.480 0.000 0.000 0.298 172 M C -1.774 174.536 176.300 0.016 0.000 1.065 172 M CA -0.950 54.389 55.300 0.066 0.000 0.916 172 M CB 1.676 34.233 32.600 -0.071 0.000 1.630 172 M HN 0.514 nan 8.290 nan 0.000 0.442 173 L N 5.739 127.003 121.223 0.069 0.000 2.264 173 L HA 0.576 4.917 4.340 0.000 0.000 0.289 173 L C -1.344 175.458 176.870 -0.115 0.000 1.044 173 L CA -0.664 54.090 54.840 -0.143 0.000 0.807 173 L CB 1.369 43.111 42.059 -0.528 0.000 1.192 173 L HN 0.560 nan 8.230 nan 0.000 0.425 174 V N 6.374 126.061 119.914 -0.377 0.000 2.333 174 V HA 0.307 4.428 4.120 0.000 0.000 0.274 174 V C -0.214 175.708 176.094 -0.286 0.000 1.028 174 V CA -0.479 61.559 62.300 -0.437 0.000 0.851 174 V CB 1.372 32.644 31.823 -0.919 0.000 1.000 174 V HN 0.518 nan 8.190 nan 0.000 0.456 175 L N 5.520 126.724 121.223 -0.032 0.000 2.333 175 L HA 0.913 5.253 4.340 0.000 0.000 0.280 175 L C 0.073 176.987 176.870 0.073 0.000 1.004 175 L CA -0.159 54.718 54.840 0.061 0.000 0.820 175 L CB 1.458 43.596 42.059 0.132 0.000 1.247 175 L HN 0.666 nan 8.230 nan 0.000 0.416 176 A N 6.609 129.483 122.820 0.090 0.000 2.318 176 A HA 0.896 5.216 4.320 0.000 0.000 0.324 176 A C -0.590 177.169 177.584 0.292 0.000 1.170 176 A CA -0.558 51.570 52.037 0.153 0.000 0.810 176 A CB 0.877 19.967 19.000 0.150 0.000 1.198 176 A HN 0.837 nan 8.150 nan 0.000 0.484 177 M N 0.228 119.969 119.600 0.234 0.000 3.053 177 M HA 0.298 4.779 4.480 0.000 0.000 0.281 177 M C -0.057 176.344 176.300 0.168 0.000 1.304 177 M CA -0.811 54.639 55.300 0.250 0.000 0.767 177 M CB 0.933 33.647 32.600 0.190 0.000 1.730 177 M HN 0.682 nan 8.290 nan 0.000 0.437 178 D N 0.820 121.310 120.400 0.149 0.000 2.104 178 D HA -0.132 4.508 4.640 0.000 0.000 0.194 178 D C 1.849 178.183 176.300 0.057 0.000 0.994 178 D CA 1.800 55.853 54.000 0.089 0.000 0.830 178 D CB -0.232 40.619 40.800 0.084 0.000 0.959 178 D HN 0.786 nan 8.370 nan 0.000 0.452 179 C N -0.139 119.207 119.300 0.077 0.000 2.430 179 C HA 0.383 4.843 4.460 0.000 0.000 0.288 179 C C 1.353 176.392 174.990 0.080 0.000 1.448 179 C CA 0.282 59.346 59.018 0.076 0.000 1.784 179 C CB -1.201 26.595 27.740 0.093 0.000 1.776 179 C HN 0.423 nan 8.230 nan 0.000 0.547 180 G N -0.902 107.939 108.800 0.068 0.000 2.315 180 G HA2 0.298 4.258 3.960 0.000 0.000 0.296 180 G HA3 0.298 4.258 3.960 0.000 0.000 0.296 180 G C -1.283 173.637 174.900 0.033 0.000 1.289 180 G CA -0.186 44.932 45.100 0.031 0.000 0.996 180 G HN 0.719 nan 8.290 nan 0.000 0.487 181 V N 1.126 121.035 119.914 -0.009 0.000 2.398 181 V HA 0.634 4.755 4.120 0.000 0.000 0.286 181 V C -0.061 175.986 176.094 -0.080 0.000 1.026 181 V CA -0.728 61.553 62.300 -0.031 0.000 0.868 181 V CB 1.320 33.109 31.823 -0.057 0.000 0.982 181 V HN 0.696 nan 8.190 nan 0.000 0.443 182 N N 2.352 120.984 118.700 -0.114 0.000 2.240 182 N HA 0.659 5.399 4.740 0.000 0.000 0.302 182 N C -1.305 173.977 175.510 -0.379 0.000 1.106 182 N CA -0.452 52.394 53.050 -0.340 0.000 0.778 182 N CB 1.914 40.032 38.487 -0.614 0.000 1.431 182 N HN 0.608 nan 8.380 nan 0.000 0.479 183 C N 1.845 120.816 119.300 -0.549 0.000 2.319 183 C HA 0.544 5.004 4.460 0.000 0.000 0.323 183 C C -1.027 173.640 174.990 -0.539 0.000 1.277 183 C CA -0.809 57.998 59.018 -0.351 0.000 1.517 183 C CB -1.236 26.406 27.740 -0.164 0.000 2.206 183 C HN 0.599 nan 8.230 nan 0.000 0.486 184 F N 3.055 122.952 119.950 -0.088 0.000 2.467 184 F HA 0.557 5.085 4.527 0.001 0.000 0.336 184 F C 0.227 176.108 175.800 0.135 0.000 1.123 184 F CA -0.784 57.221 58.000 0.010 0.000 0.964 184 F CB 1.249 40.250 39.000 0.003 0.000 1.136 184 F HN 0.391 nan 8.300 nan 0.000 0.447 185 M N 4.387 124.133 119.600 0.243 0.000 2.144 185 M HA 0.405 4.885 4.480 0.000 0.000 0.356 185 M C -1.024 175.353 176.300 0.128 0.000 1.217 185 M CA -0.841 54.561 55.300 0.171 0.000 1.087 185 M CB 0.835 33.474 32.600 0.065 0.000 1.609 185 M HN 0.532 nan 8.290 nan 0.000 0.467 186 L N 5.705 126.925 121.223 -0.005 0.000 2.456 186 L HA 0.222 4.562 4.340 0.000 0.000 0.277 186 L C -0.584 176.167 176.870 -0.198 0.000 1.124 186 L CA 0.523 55.119 54.840 -0.406 0.000 0.880 186 L CB -0.131 41.587 42.059 -0.567 0.000 1.192 186 L HN 0.614 nan 8.230 nan 0.000 0.463 187 D N 7.837 128.129 120.400 -0.180 0.000 2.374 187 D HA 0.184 4.824 4.640 0.000 0.000 0.240 187 D C -1.732 174.493 176.300 -0.124 0.000 1.229 187 D CA -1.973 51.963 54.000 -0.107 0.000 0.895 187 D CB 1.416 42.175 40.800 -0.068 0.000 1.046 187 D HN 0.422 nan 8.370 nan 0.000 0.498 188 P HA -0.060 nan 4.420 nan 0.000 0.226 188 P C 1.019 178.280 177.300 -0.065 0.000 1.153 188 P CA 0.400 63.447 63.100 -0.087 0.000 0.777 188 P CB 0.272 31.936 31.700 -0.059 0.000 0.794 189 A N 0.917 123.706 122.820 -0.052 0.000 1.933 189 A HA -0.117 4.203 4.320 0.000 0.000 0.218 189 A C 2.071 179.630 177.584 -0.041 0.000 1.175 189 A CA 1.801 53.815 52.037 -0.038 0.000 0.628 189 A CB -1.210 17.773 19.000 -0.028 0.000 0.814 189 A HN 0.406 nan 8.150 nan 0.000 0.444 190 I N -5.728 114.811 120.570 -0.052 0.000 4.227 190 I HA 0.502 4.672 4.170 0.000 0.000 0.334 190 I C 1.011 177.088 176.117 -0.066 0.000 1.341 190 I CA 0.314 61.585 61.300 -0.048 0.000 1.123 190 I CB 0.057 38.036 38.000 -0.035 0.000 1.097 190 I HN 0.310 nan 8.210 nan 0.000 0.399 191 G N 2.330 111.068 108.800 -0.103 0.000 2.359 191 G HA2 -0.278 3.682 3.960 0.000 0.000 0.298 191 G HA3 -0.278 3.682 3.960 0.000 0.000 0.298 191 G C -0.414 174.392 174.900 -0.157 0.000 1.030 191 G CA 0.746 45.761 45.100 -0.143 0.000 1.149 191 G HN 0.670 nan 8.290 nan 0.000 0.512 192 E N -0.849 119.227 120.200 -0.207 0.000 2.304 192 E HA 0.654 5.004 4.350 0.000 0.000 0.277 192 E C -0.646 175.841 176.600 -0.188 0.000 0.898 192 E CA -0.983 55.340 56.400 -0.128 0.000 0.764 192 E CB 0.696 30.375 29.700 -0.035 0.000 1.216 192 E HN 0.106 nan 8.360 nan 0.000 0.419 193 F N 4.484 124.444 119.950 0.017 0.000 2.438 193 F HA 0.305 4.832 4.527 0.000 0.000 0.360 193 F C 0.124 176.013 175.800 0.148 0.000 1.118 193 F CA -0.453 57.582 58.000 0.059 0.000 1.164 193 F CB 0.416 39.406 39.000 -0.016 0.000 1.131 193 F HN 0.307 nan 8.300 nan 0.000 0.527 194 I N 5.196 125.933 120.570 0.278 0.000 2.342 194 I HA 0.110 4.281 4.170 0.000 0.000 0.291 194 I C -0.078 176.153 176.117 0.191 0.000 1.010 194 I CA -0.997 60.425 61.300 0.204 0.000 1.308 194 I CB 1.052 39.104 38.000 0.087 0.000 1.400 194 I HN 0.325 nan 8.210 nan 0.000 0.488 195 L N 8.804 130.106 121.223 0.131 0.000 2.500 195 L HA 0.085 4.426 4.340 0.000 0.000 0.272 195 L C 0.806 177.550 176.870 -0.211 0.000 1.149 195 L CA 0.625 55.303 54.840 -0.270 0.000 0.897 195 L CB 0.566 42.448 42.059 -0.295 0.000 1.178 195 L HN 0.550 nan 8.230 nan 0.000 0.473 196 V N -0.036 119.719 119.914 -0.266 0.000 3.359 196 V HA 0.467 4.588 4.120 0.000 0.000 0.245 196 V C -0.089 175.909 176.094 -0.159 0.000 1.247 196 V CA 0.105 62.316 62.300 -0.148 0.000 1.145 196 V CB 0.363 32.141 31.823 -0.075 0.000 0.906 196 V HN 0.676 nan 8.190 nan 0.000 0.464 197 D N 1.890 122.151 120.400 -0.232 0.000 2.549 197 D HA 0.487 5.128 4.640 0.000 0.000 0.251 197 D C -0.884 175.264 176.300 -0.253 0.000 1.153 197 D CA -0.126 53.763 54.000 -0.186 0.000 0.861 197 D CB 2.087 42.805 40.800 -0.136 0.000 1.207 197 D HN 0.422 nan 8.370 nan 0.000 0.543 198 K N 0.969 121.261 120.400 -0.180 0.000 2.138 198 K HA 0.192 4.512 4.320 0.000 0.000 0.263 198 K C -0.149 176.393 176.600 -0.097 0.000 0.965 198 K CA -0.764 55.424 56.287 -0.166 0.000 0.868 198 K CB 1.459 33.903 32.500 -0.095 0.000 1.083 198 K HN 0.238 nan 8.250 nan 0.000 0.443 199 D N 1.573 121.928 120.400 -0.074 0.000 2.740 199 D HA -0.155 4.485 4.640 0.000 0.000 0.231 199 D C -0.725 175.548 176.300 -0.044 0.000 1.194 199 D CA 0.403 54.386 54.000 -0.028 0.000 0.673 199 D CB -0.585 40.219 40.800 0.006 0.000 0.995 199 D HN 0.158 nan 8.370 nan 0.000 0.411 200 V N 2.066 121.940 119.914 -0.067 0.000 2.715 200 V HA 0.159 4.279 4.120 0.000 0.000 0.299 200 V C 0.888 176.953 176.094 -0.048 0.000 1.054 200 V CA 0.320 62.582 62.300 -0.064 0.000 1.077 200 V CB 1.558 33.331 31.823 -0.084 0.000 0.972 200 V HN 0.099 nan 8.190 nan 0.000 0.484 201 K N 4.319 124.695 120.400 -0.039 0.000 2.371 201 K HA 0.538 4.859 4.320 0.000 0.000 0.251 201 K C -0.604 175.981 176.600 -0.025 0.000 0.934 201 K CA -0.696 55.573 56.287 -0.029 0.000 0.798 201 K CB 2.867 35.355 32.500 -0.020 0.000 1.204 201 K HN 0.592 nan 8.250 nan 0.000 0.427 202 I N 1.837 122.396 120.570 -0.020 0.000 2.581 202 I HA 0.081 4.251 4.170 0.000 0.000 0.288 202 I C 0.252 176.372 176.117 0.006 0.000 1.047 202 I CA -0.322 60.973 61.300 -0.008 0.000 1.374 202 I CB 0.682 38.680 38.000 -0.003 0.000 1.423 202 I HN 0.343 nan 8.210 nan 0.000 0.549 203 K N 5.767 126.176 120.400 0.015 0.000 2.527 203 K HA -0.103 4.217 4.320 0.000 0.000 0.278 203 K C 0.923 177.541 176.600 0.029 0.000 0.981 203 K CA 0.248 56.547 56.287 0.021 0.000 1.009 203 K CB 0.485 33.000 32.500 0.025 0.000 0.895 203 K HN 0.510 nan 8.250 nan 0.000 0.493 204 K N 2.060 122.476 120.400 0.027 0.000 2.107 204 K HA -0.221 4.099 4.320 0.000 0.000 0.211 204 K C 0.185 176.819 176.600 0.056 0.000 1.049 204 K CA 1.755 58.064 56.287 0.036 0.000 0.927 204 K CB 0.145 32.664 32.500 0.031 0.000 0.714 204 K HN 0.413 nan 8.250 nan 0.000 0.452 205 K N -1.181 119.253 120.400 0.056 0.000 2.543 205 K HA 0.320 4.640 4.320 0.000 0.000 0.255 205 K C -1.069 175.563 176.600 0.053 0.000 0.934 205 K CA -0.577 55.760 56.287 0.082 0.000 0.810 205 K CB 1.991 34.545 32.500 0.090 0.000 1.315 205 K HN 0.181 nan 8.250 nan 0.000 0.433 206 G N 1.494 110.337 108.800 0.071 0.000 2.887 206 G HA2 0.413 4.373 3.960 0.000 0.000 0.277 206 G HA3 0.413 4.373 3.960 0.000 0.000 0.277 206 G C -0.597 174.158 174.900 -0.243 0.000 1.346 206 G CA -0.537 44.554 45.100 -0.014 0.000 1.058 206 G HN 0.571 nan 8.290 nan 0.000 0.535 207 K N -0.738 119.431 120.400 -0.385 0.000 2.564 207 K HA 0.372 4.692 4.320 0.000 0.000 0.201 207 K C -0.543 175.726 176.600 -0.551 0.000 1.086 207 K CA 0.073 55.839 56.287 -0.870 0.000 1.062 207 K CB 0.756 32.972 32.500 -0.474 0.000 0.849 207 K HN 0.244 nan 8.250 nan 0.000 0.529 208 I N 1.641 122.147 120.570 -0.108 0.000 2.533 208 I HA 0.285 4.456 4.170 0.000 0.000 0.290 208 I C -1.062 175.284 176.117 0.381 0.000 1.056 208 I CA -1.353 60.038 61.300 0.151 0.000 1.057 208 I CB 1.511 39.562 38.000 0.085 0.000 1.240 208 I HN 0.020 nan 8.210 nan 0.000 0.423 209 Y N 3.720 124.209 120.300 0.315 0.000 2.468 209 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 209 Y C -0.579 175.428 175.900 0.179 0.000 1.021 209 Y CA -1.249 56.999 58.100 0.247 0.000 1.079 209 Y CB 1.823 40.397 38.460 0.190 0.000 1.226 209 Y HN 0.384 nan 8.280 nan 0.000 0.460 210 S N 5.714 121.508 115.700 0.156 0.000 2.774 210 S HA 0.765 5.235 4.470 0.000 0.000 0.297 210 S C -1.336 173.265 174.600 0.002 0.000 1.143 210 S CA -0.660 57.627 58.200 0.144 0.000 1.090 210 S CB -0.157 63.285 63.200 0.404 0.000 1.019 210 S HN 1.017 nan 8.310 nan 0.000 0.482 211 L N 2.539 123.651 121.223 -0.184 0.000 2.775 211 L HA 0.687 5.027 4.340 0.000 0.000 0.263 211 L C -1.266 174.982 176.870 -1.037 0.000 1.017 211 L CA -1.089 53.377 54.840 -0.624 0.000 0.891 211 L CB 1.593 43.396 42.059 -0.428 0.000 1.482 211 L HN 0.471 nan 8.230 nan 0.000 0.410 212 N N 1.454 119.422 118.700 -1.220 0.000 2.402 212 N HA 0.097 4.837 4.740 0.000 0.000 0.259 212 N C 0.216 175.677 175.510 -0.081 0.000 1.167 212 N CA 0.284 52.916 53.050 -0.697 0.000 0.949 212 N CB 0.614 38.910 38.487 -0.318 0.000 1.212 212 N HN 0.801 nan 8.380 nan 0.000 0.493 213 E N 1.700 121.898 120.200 -0.002 0.000 2.511 213 E HA -0.004 4.346 4.350 0.000 0.000 0.196 213 E C 1.312 177.918 176.600 0.011 0.000 1.066 213 E CA 0.011 56.516 56.400 0.174 0.000 0.871 213 E CB 0.178 29.987 29.700 0.182 0.000 0.863 213 E HN 0.757 nan 8.360 nan 0.000 0.520 214 G N 0.119 108.906 108.800 -0.020 0.000 2.448 214 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 214 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 214 G C 0.892 175.620 174.900 -0.287 0.000 1.135 214 G CA 0.167 45.189 45.100 -0.131 0.000 0.784 214 G HN 0.281 nan 8.290 nan 0.000 0.543 215 Y N 1.177 121.294 120.300 -0.305 0.000 2.465 215 Y HA 0.361 4.911 4.550 0.000 0.000 0.311 215 Y C 2.556 177.836 175.900 -1.034 0.000 1.204 215 Y CA -0.260 57.572 58.100 -0.447 0.000 1.272 215 Y CB 0.044 38.357 38.460 -0.244 0.000 1.083 215 Y HN 0.243 nan 8.280 nan 0.000 0.508 216 A N 0.765 123.019 122.820 -0.944 0.000 1.915 216 A HA -0.323 3.997 4.320 0.000 0.000 0.220 216 A C 2.371 179.620 177.584 -0.557 0.000 1.198 216 A CA 2.016 53.462 52.037 -0.985 0.000 0.647 216 A CB -0.489 18.313 19.000 -0.330 0.000 0.825 216 A HN 0.427 nan 8.150 nan 0.000 0.456 217 K N -1.014 119.186 120.400 -0.333 0.000 2.218 217 K HA -0.208 4.112 4.320 0.000 0.000 0.205 217 K C 0.373 176.899 176.600 -0.123 0.000 1.046 217 K CA 1.790 57.973 56.287 -0.173 0.000 0.933 217 K CB -0.164 32.254 32.500 -0.136 0.000 0.728 217 K HN 0.514 nan 8.250 nan 0.000 0.454 218 D N -0.817 119.488 120.400 -0.158 0.000 2.407 218 D HA 0.031 4.672 4.640 0.000 0.000 0.208 218 D C -0.042 176.319 176.300 0.102 0.000 1.083 218 D CA -0.089 53.907 54.000 -0.005 0.000 0.844 218 D CB 0.090 40.943 40.800 0.087 0.000 0.967 218 D HN -0.057 nan 8.370 nan 0.000 0.506 219 F N 2.189 122.171 119.950 0.054 0.000 2.629 219 F HA 0.005 4.532 4.527 0.001 0.000 0.377 219 F C 1.299 177.107 175.800 0.015 0.000 1.101 219 F CA -1.156 56.863 58.000 0.031 0.000 1.301 219 F CB -0.147 38.866 39.000 0.022 0.000 1.062 219 F HN -0.174 nan 8.300 nan 0.000 0.583 220 D N 5.694 126.227 120.400 0.222 0.000 2.487 220 D HA 0.031 4.671 4.640 0.000 0.000 0.243 220 D C -1.579 174.721 176.300 -0.001 0.000 1.154 220 D CA -0.968 53.082 54.000 0.084 0.000 0.876 220 D CB 0.902 41.750 40.800 0.080 0.000 1.161 220 D HN 0.111 nan 8.370 nan 0.000 0.478 221 P HA -0.341 nan 4.420 nan 0.000 0.226 221 P C 0.882 177.882 177.300 -0.501 0.000 1.154 221 P CA 2.263 65.243 63.100 -0.201 0.000 0.901 221 P CB -0.043 31.554 31.700 -0.172 0.000 0.788 222 A N -1.264 121.156 122.820 -0.667 0.000 1.969 222 A HA -0.096 4.224 4.320 0.000 0.000 0.218 222 A C 2.355 179.842 177.584 -0.163 0.000 1.169 222 A CA 1.602 53.272 52.037 -0.613 0.000 0.635 222 A CB -1.331 17.391 19.000 -0.463 0.000 0.810 222 A HN 0.111 nan 8.150 nan 0.000 0.445 223 V N -0.661 119.224 119.914 -0.048 0.000 2.488 223 V HA -0.161 3.959 4.120 0.000 0.000 0.246 223 V C 2.662 178.721 176.094 -0.058 0.000 1.046 223 V CA 2.250 64.545 62.300 -0.008 0.000 1.053 223 V CB -1.133 30.551 31.823 -0.232 0.000 0.679 223 V HN 0.554 nan 8.190 nan 0.000 0.458 224 T N -0.350 114.207 114.554 0.006 0.000 2.720 224 T HA -0.255 4.096 4.350 0.000 0.000 0.268 224 T C 1.860 176.587 174.700 0.046 0.000 1.037 224 T CA 2.019 64.178 62.100 0.098 0.000 1.144 224 T CB -0.134 68.815 68.868 0.136 0.000 0.864 224 T HN 0.632 nan 8.240 nan 0.000 0.444 225 E N -0.386 119.831 120.200 0.029 0.000 2.028 225 E HA -0.152 4.198 4.350 0.000 0.000 0.191 225 E C 2.056 178.675 176.600 0.032 0.000 0.988 225 E CA 0.837 57.267 56.400 0.050 0.000 0.799 225 E CB -0.266 29.511 29.700 0.129 0.000 0.755 225 E HN 0.563 nan 8.360 nan 0.000 0.447 226 Y N 1.338 121.606 120.300 -0.052 0.000 2.102 226 Y HA -0.301 4.249 4.550 0.001 0.000 0.280 226 Y C 2.053 177.860 175.900 -0.155 0.000 1.178 226 Y CA 1.910 59.974 58.100 -0.061 0.000 1.146 226 Y CB -0.203 38.297 38.460 0.066 0.000 0.968 226 Y HN 0.142 nan 8.280 nan 0.000 0.504 227 I N 0.156 120.651 120.570 -0.124 0.000 2.179 227 I HA -0.290 3.880 4.170 0.000 0.000 0.242 227 I C 2.316 178.265 176.117 -0.279 0.000 1.088 227 I CA 1.346 62.459 61.300 -0.313 0.000 1.357 227 I CB -1.586 36.318 38.000 -0.160 0.000 1.051 227 I HN 0.339 nan 8.210 nan 0.000 0.409 228 Q N 0.733 120.477 119.800 -0.094 0.000 2.135 228 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 228 Q C 2.377 178.372 176.000 -0.008 0.000 0.981 228 Q CA 1.442 57.261 55.803 0.027 0.000 0.856 228 Q CB -0.487 28.266 28.738 0.024 0.000 0.902 228 Q HN 0.494 nan 8.270 nan 0.000 0.425 229 R N 0.241 120.648 120.500 -0.154 0.000 2.127 229 R HA -0.104 4.237 4.340 0.000 0.000 0.238 229 R C 2.142 178.250 176.300 -0.320 0.000 1.134 229 R CA 0.926 56.899 56.100 -0.211 0.000 0.975 229 R CB 0.052 30.177 30.300 -0.291 0.000 0.865 229 R HN 0.059 nan 8.270 nan 0.000 0.447 230 K N 0.688 120.785 120.400 -0.505 0.000 2.103 230 K HA -0.068 4.252 4.320 0.000 0.000 0.204 230 K C 1.750 178.194 176.600 -0.260 0.000 1.052 230 K CA 1.371 57.312 56.287 -0.576 0.000 0.945 230 K CB 0.051 31.987 32.500 -0.939 0.000 0.722 230 K HN 0.218 nan 8.250 nan 0.000 0.443 231 K N -0.631 119.639 120.400 -0.216 0.000 2.211 231 K HA 0.081 4.401 4.320 0.000 0.000 0.201 231 K C 0.191 176.502 176.600 -0.481 0.000 1.052 231 K CA 0.550 56.676 56.287 -0.270 0.000 0.973 231 K CB 0.230 32.584 32.500 -0.244 0.000 0.766 231 K HN -0.037 nan 8.250 nan 0.000 0.466 232 F N 1.699 121.609 119.950 -0.067 0.000 2.531 232 F HA 0.306 4.833 4.527 0.000 0.000 0.333 232 F C -2.483 173.283 175.800 -0.057 0.000 1.292 232 F CA -2.719 55.256 58.000 -0.043 0.000 1.184 232 F CB 0.703 39.680 39.000 -0.037 0.000 1.426 232 F HN -0.216 nan 8.300 nan 0.000 0.559 233 P HA 0.115 nan 4.420 nan 0.000 0.270 233 P C -2.170 175.148 177.300 0.029 0.000 1.223 233 P CA -1.120 61.986 63.100 0.010 0.000 0.785 233 P CB 0.214 31.922 31.700 0.012 0.000 0.923 234 P HA 0.187 nan 4.420 nan 0.000 0.227 234 P C -0.797 176.511 177.300 0.014 0.000 1.801 234 P CA 0.202 63.309 63.100 0.011 0.000 0.971 234 P CB -0.375 31.323 31.700 -0.002 0.000 1.653 235 D N -2.517 117.896 120.400 0.021 0.000 2.902 235 D HA -0.061 4.579 4.640 0.000 0.000 0.331 235 D C 0.540 176.853 176.300 0.023 0.000 1.519 235 D CA -0.393 53.620 54.000 0.020 0.000 0.925 235 D CB -1.801 39.012 40.800 0.020 0.000 1.620 235 D HN -0.005 nan 8.370 nan 0.000 0.390 236 N N 0.357 119.072 118.700 0.025 0.000 2.713 236 N HA -0.236 4.504 4.740 0.000 0.000 0.251 236 N C -0.310 175.213 175.510 0.022 0.000 1.117 236 N CA 1.041 54.105 53.050 0.023 0.000 0.770 236 N CB -0.904 37.594 38.487 0.019 0.000 1.137 236 N HN 0.614 nan 8.380 nan 0.000 0.566 237 S N -0.402 115.316 115.700 0.029 0.000 2.603 237 S HA 0.622 5.092 4.470 0.000 0.000 0.268 237 S C 0.607 175.230 174.600 0.037 0.000 1.317 237 S CA -0.055 58.166 58.200 0.034 0.000 1.012 237 S CB 1.857 65.088 63.200 0.051 0.000 0.926 237 S HN 0.466 nan 8.310 nan 0.000 0.539 238 A N 2.835 125.673 122.820 0.031 0.000 2.511 238 A HA 0.478 4.798 4.320 0.000 0.000 0.242 238 A C -1.909 175.714 177.584 0.064 0.000 1.069 238 A CA -1.288 50.764 52.037 0.024 0.000 0.763 238 A CB -0.860 18.140 19.000 0.000 0.000 1.001 238 A HN 0.790 nan 8.150 nan 0.000 0.498 239 P HA 0.048 nan 4.420 nan 0.000 0.267 239 P C -0.610 176.794 177.300 0.173 0.000 1.205 239 P CA 0.202 63.345 63.100 0.073 0.000 0.765 239 P CB 0.111 31.784 31.700 -0.045 0.000 0.828 240 Y N 1.486 121.797 120.300 0.019 0.000 2.861 240 Y HA 0.166 4.717 4.550 0.000 0.000 0.344 240 Y C 1.911 177.894 175.900 0.138 0.000 1.272 240 Y CA 1.046 59.210 58.100 0.107 0.000 1.502 240 Y CB -0.285 38.301 38.460 0.209 0.000 1.333 240 Y HN 0.458 nan 8.280 nan 0.000 0.634 241 G N 0.275 109.183 108.800 0.179 0.000 2.448 241 G HA2 0.570 4.530 3.960 0.000 0.000 0.285 241 G HA3 0.570 4.530 3.960 0.000 0.000 0.285 241 G C -1.194 173.698 174.900 -0.012 0.000 1.176 241 G CA -0.331 44.819 45.100 0.083 0.000 0.852 241 G HN 0.820 nan 8.290 nan 0.000 0.530 242 A N 1.757 124.495 122.820 -0.137 0.000 2.304 242 A HA 0.852 5.172 4.320 0.000 0.000 0.323 242 A C -0.077 177.395 177.584 -0.186 0.000 1.195 242 A CA -0.720 51.054 52.037 -0.438 0.000 0.826 242 A CB 1.055 19.815 19.000 -0.401 0.000 1.184 242 A HN 0.507 nan 8.150 nan 0.000 0.496 243 R N 0.970 121.377 120.500 -0.155 0.000 2.574 243 R HA 0.438 4.778 4.340 0.000 0.000 0.288 243 R C -2.268 174.123 176.300 0.152 0.000 1.004 243 R CA -0.470 55.641 56.100 0.018 0.000 0.895 243 R CB 1.565 31.894 30.300 0.049 0.000 1.191 243 R HN 0.765 nan 8.270 nan 0.000 0.444 244 Y N 2.194 122.498 120.300 0.007 0.000 2.301 244 Y HA 0.144 4.694 4.550 0.000 0.000 0.334 244 Y C 0.399 176.339 175.900 0.067 0.000 1.158 244 Y CA -0.440 57.694 58.100 0.057 0.000 1.266 244 Y CB 0.889 39.375 38.460 0.044 0.000 1.153 244 Y HN 0.329 nan 8.280 nan 0.000 0.453 245 V N 3.436 123.206 119.914 -0.240 0.000 2.358 245 V HA -0.013 4.107 4.120 0.000 0.000 0.246 245 V C 1.802 177.697 176.094 -0.331 0.000 1.047 245 V CA 2.378 64.557 62.300 -0.202 0.000 1.035 245 V CB -0.801 30.937 31.823 -0.140 0.000 0.658 245 V HN 1.235 nan 8.190 nan 0.000 0.452 246 G N -0.212 108.156 108.800 -0.719 0.000 2.176 246 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 246 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 246 G C 0.430 175.219 174.900 -0.184 0.000 0.986 246 G CA 0.320 45.112 45.100 -0.513 0.000 0.643 246 G HN 0.732 nan 8.290 nan 0.000 0.522 247 S N 0.080 115.670 115.700 -0.184 0.000 2.530 247 S HA 0.621 5.091 4.470 0.000 0.000 0.322 247 S C 1.413 175.922 174.600 -0.151 0.000 1.085 247 S CA 0.420 58.561 58.200 -0.098 0.000 1.096 247 S CB 0.971 64.128 63.200 -0.072 0.000 0.988 247 S HN 0.483 nan 8.310 nan 0.000 0.466 248 M N 5.350 124.883 119.600 -0.112 0.000 2.082 248 M HA -0.092 4.388 4.480 0.000 0.000 0.258 248 M C 1.178 177.234 176.300 -0.406 0.000 1.069 248 M CA 2.227 57.382 55.300 -0.243 0.000 1.102 248 M CB -0.389 32.143 32.600 -0.114 0.000 1.336 248 M HN 0.642 nan 8.290 nan 0.000 0.404 249 V N 0.986 120.708 119.914 -0.321 0.000 2.392 249 V HA -0.267 3.853 4.120 0.000 0.000 0.249 249 V C 2.705 178.549 176.094 -0.416 0.000 1.059 249 V CA 1.977 64.004 62.300 -0.457 0.000 1.051 249 V CB -1.556 30.065 31.823 -0.338 0.000 0.658 249 V HN 0.681 nan 8.190 nan 0.000 0.455 250 A N -0.516 122.144 122.820 -0.267 0.000 1.929 250 A HA -0.185 4.135 4.320 0.000 0.000 0.216 250 A C 2.039 179.510 177.584 -0.188 0.000 1.176 250 A CA 1.680 53.609 52.037 -0.179 0.000 0.628 250 A CB -0.432 18.494 19.000 -0.123 0.000 0.816 250 A HN 0.544 nan 8.150 nan 0.000 0.444 251 D N -0.168 120.064 120.400 -0.280 0.000 2.103 251 D HA -0.077 4.563 4.640 0.000 0.000 0.199 251 D C 2.078 178.162 176.300 -0.361 0.000 0.978 251 D CA 1.399 55.237 54.000 -0.270 0.000 0.829 251 D CB -0.295 40.361 40.800 -0.241 0.000 0.981 251 D HN 0.201 nan 8.370 nan 0.000 0.464 252 V N 0.903 120.466 119.914 -0.586 0.000 2.490 252 V HA -0.244 3.876 4.120 0.000 0.000 0.250 252 V C 2.295 178.246 176.094 -0.237 0.000 1.061 252 V CA 1.646 63.672 62.300 -0.457 0.000 1.064 252 V CB -0.574 30.927 31.823 -0.537 0.000 0.670 252 V HN 0.225 nan 8.190 nan 0.000 0.461 253 H N 0.402 119.283 119.070 -0.314 0.000 2.333 253 H HA -0.086 4.470 4.556 0.001 0.000 0.302 253 H C 2.487 177.721 175.328 -0.157 0.000 1.075 253 H CA 2.031 57.995 56.048 -0.140 0.000 1.348 253 H CB -0.083 29.629 29.762 -0.084 0.000 1.393 253 H HN 0.207 nan 8.280 nan 0.000 0.509 254 R N -0.302 120.086 120.500 -0.186 0.000 2.083 254 R HA -0.146 4.194 4.340 0.000 0.000 0.237 254 R C 1.829 177.998 176.300 -0.219 0.000 1.137 254 R CA 2.068 57.989 56.100 -0.298 0.000 0.951 254 R CB -0.429 29.779 30.300 -0.154 0.000 0.851 254 R HN 0.397 nan 8.270 nan 0.000 0.434 255 T N 1.927 116.418 114.554 -0.105 0.000 2.665 255 T HA -0.202 4.149 4.350 0.000 0.000 0.268 255 T C 1.718 176.383 174.700 -0.059 0.000 1.035 255 T CA 1.463 63.549 62.100 -0.023 0.000 1.151 255 T CB -0.308 68.571 68.868 0.019 0.000 0.862 255 T HN 0.196 nan 8.240 nan 0.000 0.438 256 L N 0.901 122.045 121.223 -0.132 0.000 2.046 256 L HA -0.025 4.316 4.340 0.000 0.000 0.208 256 L C 2.357 179.125 176.870 -0.170 0.000 1.077 256 L CA 1.561 56.319 54.840 -0.136 0.000 0.747 256 L CB -0.475 41.498 42.059 -0.143 0.000 0.896 256 L HN 0.090 nan 8.230 nan 0.000 0.432 257 V N -1.763 117.969 119.914 -0.302 0.000 2.599 257 V HA -0.142 3.978 4.120 0.000 0.000 0.245 257 V C 1.866 177.959 176.094 -0.002 0.000 1.046 257 V CA 1.047 63.183 62.300 -0.274 0.000 1.065 257 V CB -0.444 31.060 31.823 -0.531 0.000 0.703 257 V HN 0.393 nan 8.190 nan 0.000 0.464 258 Y N 0.320 120.570 120.300 -0.083 0.000 2.507 258 Y HA 0.550 5.100 4.550 0.001 0.000 0.263 258 Y C 1.453 177.331 175.900 -0.037 0.000 1.093 258 Y CA 0.014 58.083 58.100 -0.052 0.000 1.285 258 Y CB -0.354 38.081 38.460 -0.041 0.000 1.115 258 Y HN 0.300 nan 8.280 nan 0.000 0.533 259 G N -0.534 108.338 108.800 0.120 0.000 2.757 259 G HA2 0.353 4.313 3.960 0.000 0.000 0.638 259 G HA3 0.353 4.313 3.960 0.000 0.000 0.638 259 G C 0.175 175.144 174.900 0.114 0.000 1.344 259 G CA -0.265 44.888 45.100 0.087 0.000 0.855 259 G HN 1.137 nan 8.290 nan 0.000 0.537 260 G N -1.226 107.655 108.800 0.135 0.000 2.384 260 G HA2 0.418 4.378 3.960 0.000 0.000 0.200 260 G HA3 0.418 4.378 3.960 0.000 0.000 0.200 260 G C -0.509 174.529 174.900 0.231 0.000 1.205 260 G CA 0.186 45.415 45.100 0.215 0.000 1.116 260 G HN 2.247 nan 8.290 nan 0.000 0.547 261 I N -0.466 120.271 120.570 0.279 0.000 2.656 261 I HA 0.724 4.895 4.170 0.000 0.000 0.292 261 I C -1.559 174.704 176.117 0.243 0.000 1.144 261 I CA -1.174 60.262 61.300 0.227 0.000 1.038 261 I CB 1.810 39.941 38.000 0.219 0.000 1.244 261 I HN 0.739 nan 8.210 nan 0.000 0.420 262 F N 8.063 128.029 119.950 0.027 0.000 2.482 262 F HA 0.722 5.249 4.527 0.000 0.000 0.331 262 F C -1.792 173.969 175.800 -0.065 0.000 1.115 262 F CA -0.639 57.373 58.000 0.020 0.000 0.955 262 F CB 1.365 40.380 39.000 0.024 0.000 1.136 262 F HN 0.175 nan 8.300 nan 0.000 0.452 263 L N 7.224 127.941 121.223 -0.843 0.000 2.381 263 L HA 0.371 4.711 4.340 0.000 0.000 0.274 263 L C -1.540 174.819 176.870 -0.853 0.000 0.988 263 L CA -0.670 53.718 54.840 -0.753 0.000 0.824 263 L CB 1.572 43.271 42.059 -0.600 0.000 1.263 263 L HN 0.540 nan 8.230 nan 0.000 0.410 264 Y N 4.764 124.718 120.300 -0.576 0.000 2.787 264 Y HA 0.509 5.059 4.550 0.001 0.000 0.352 264 Y C -2.537 173.221 175.900 -0.236 0.000 1.027 264 Y CA -2.532 55.369 58.100 -0.331 0.000 1.219 264 Y CB 1.049 39.417 38.460 -0.153 0.000 1.110 264 Y HN 0.389 nan 8.280 nan 0.000 0.614 265 P HA 0.406 nan 4.420 nan 0.000 0.283 265 P C -0.766 176.563 177.300 0.048 0.000 1.271 265 P CA -0.615 62.447 63.100 -0.063 0.000 0.841 265 P CB 1.314 32.918 31.700 -0.160 0.000 1.122 266 A N 2.343 125.196 122.820 0.054 0.000 2.520 266 A HA 0.213 4.534 4.320 0.000 0.000 0.245 266 A C 0.771 178.419 177.584 0.106 0.000 1.072 266 A CA -0.051 52.033 52.037 0.079 0.000 0.761 266 A CB -0.859 18.192 19.000 0.086 0.000 1.004 266 A HN 0.722 nan 8.150 nan 0.000 0.499 267 N N 1.654 120.417 118.700 0.105 0.000 3.061 267 N HA 0.381 5.121 4.740 0.000 0.000 0.346 267 N C 0.109 175.674 175.510 0.092 0.000 1.392 267 N CA -0.770 52.352 53.050 0.121 0.000 0.762 267 N CB 0.635 39.217 38.487 0.157 0.000 1.367 267 N HN 0.331 nan 8.380 nan 0.000 0.607 268 K N 0.265 120.716 120.400 0.085 0.000 2.186 268 K HA 0.127 4.447 4.320 0.000 0.000 0.202 268 K C 1.851 178.488 176.600 0.061 0.000 1.052 268 K CA 0.998 57.324 56.287 0.065 0.000 0.965 268 K CB -0.002 32.531 32.500 0.054 0.000 0.746 268 K HN 0.378 nan 8.250 nan 0.000 0.457 269 K N -0.202 120.242 120.400 0.073 0.000 2.097 269 K HA 0.082 4.402 4.320 0.000 0.000 0.205 269 K C -0.047 176.591 176.600 0.064 0.000 1.050 269 K CA 0.884 57.215 56.287 0.073 0.000 0.938 269 K CB 0.255 32.814 32.500 0.099 0.000 0.718 269 K HN -0.135 nan 8.250 nan 0.000 0.442 270 S N 1.337 117.075 115.700 0.063 0.000 2.406 270 S HA 0.183 4.653 4.470 0.000 0.000 0.224 270 S C -2.179 172.449 174.600 0.046 0.000 1.426 270 S CA -1.137 57.089 58.200 0.045 0.000 1.179 270 S CB 1.480 64.699 63.200 0.033 0.000 1.042 270 S HN 0.082 nan 8.310 nan 0.000 0.479 271 P HA 0.001 nan 4.420 nan 0.000 0.223 271 P C 0.086 177.409 177.300 0.039 0.000 1.151 271 P CA 0.918 64.046 63.100 0.046 0.000 0.787 271 P CB 0.013 31.737 31.700 0.040 0.000 0.788 272 N N -0.496 118.217 118.700 0.021 0.000 2.275 272 N HA 0.347 5.087 4.740 0.000 0.000 0.236 272 N C 0.741 176.243 175.510 -0.012 0.000 1.154 272 N CA 0.421 53.474 53.050 0.006 0.000 0.866 272 N CB 0.558 39.044 38.487 -0.002 0.000 1.093 272 N HN 0.089 nan 8.380 nan 0.000 0.515 273 G N 1.497 110.296 108.800 -0.002 0.000 2.693 273 G HA2 -0.333 3.627 3.960 0.000 0.000 0.226 273 G HA3 -0.333 3.627 3.960 0.000 0.000 0.226 273 G C 0.203 175.049 174.900 -0.091 0.000 1.354 273 G CA 0.204 45.290 45.100 -0.024 0.000 0.873 273 G HN 0.331 nan 8.290 nan 0.000 0.562 274 K N -1.268 118.985 120.400 -0.245 0.000 2.474 274 K HA 0.357 4.678 4.320 0.000 0.000 0.202 274 K C 1.041 177.447 176.600 -0.323 0.000 1.248 274 K CA -0.212 55.882 56.287 -0.321 0.000 0.946 274 K CB 0.125 32.328 32.500 -0.495 0.000 1.102 274 K HN 0.488 nan 8.250 nan 0.000 0.541 275 L N 3.105 124.106 121.223 -0.370 0.000 2.418 275 L HA 0.317 4.657 4.340 0.000 0.000 0.265 275 L C 0.182 176.950 176.870 -0.170 0.000 1.143 275 L CA -0.963 53.736 54.840 -0.236 0.000 0.809 275 L CB 0.772 42.726 42.059 -0.176 0.000 1.124 275 L HN 0.079 nan 8.230 nan 0.000 0.456 276 R N 1.653 122.042 120.500 -0.186 0.000 2.308 276 R HA 0.140 4.481 4.340 0.000 0.000 0.305 276 R C 0.720 176.809 176.300 -0.352 0.000 1.053 276 R CA -0.623 55.288 56.100 -0.317 0.000 0.957 276 R CB 1.130 31.081 30.300 -0.582 0.000 1.022 276 R HN 0.490 nan 8.270 nan 0.000 0.461 277 L N 3.915 124.966 121.223 -0.287 0.000 1.970 277 L HA -0.177 4.164 4.340 0.000 0.000 0.212 277 L C 1.896 178.637 176.870 -0.215 0.000 1.071 277 L CA 1.946 56.668 54.840 -0.196 0.000 0.751 277 L CB -0.405 41.576 42.059 -0.129 0.000 0.889 277 L HN 0.609 nan 8.230 nan 0.000 0.432 278 L N -1.406 119.624 121.223 -0.321 0.000 2.109 278 L HA -0.145 4.195 4.340 0.000 0.000 0.207 278 L C 1.805 178.655 176.870 -0.033 0.000 1.086 278 L CA 1.377 56.134 54.840 -0.139 0.000 0.760 278 L CB -0.781 41.243 42.059 -0.058 0.000 0.910 278 L HN 0.518 nan 8.230 nan 0.000 0.437 279 Y N -2.773 117.547 120.300 0.033 0.000 2.588 279 Y HA 0.415 4.966 4.550 0.000 0.000 0.247 279 Y C 1.410 177.331 175.900 0.035 0.000 1.157 279 Y CA -0.617 57.509 58.100 0.045 0.000 1.215 279 Y CB -0.228 38.247 38.460 0.024 0.000 1.245 279 Y HN 0.023 nan 8.280 nan 0.000 0.534 280 E N -0.464 119.714 120.200 -0.036 0.000 3.100 280 E HA 0.078 4.428 4.350 0.000 0.000 0.191 280 E C 1.320 177.906 176.600 -0.023 0.000 1.097 280 E CA 0.734 57.133 56.400 -0.001 0.000 1.339 280 E CB -0.221 29.470 29.700 -0.015 0.000 1.330 280 E HN 0.314 nan 8.360 nan 0.000 0.511 281 C N 1.443 120.713 119.300 -0.052 0.000 2.476 281 C HA 0.003 4.463 4.460 0.000 0.000 0.278 281 C C 2.430 177.425 174.990 0.008 0.000 1.274 281 C CA 0.805 59.813 59.018 -0.017 0.000 1.713 281 C CB -1.189 26.531 27.740 -0.033 0.000 2.039 281 C HN 0.449 nan 8.230 nan 0.000 0.484 282 N N 1.123 119.828 118.700 0.008 0.000 2.039 282 N HA -0.119 4.621 4.740 0.000 0.000 0.193 282 N C -1.027 174.517 175.510 0.056 0.000 1.044 282 N CA 1.417 54.497 53.050 0.050 0.000 0.847 282 N CB -0.835 37.700 38.487 0.080 0.000 1.030 282 N HN 0.377 nan 8.380 nan 0.000 0.422 283 P HA -0.157 nan 4.420 nan 0.000 0.216 283 P C 1.150 178.481 177.300 0.053 0.000 1.153 283 P CA 1.325 64.416 63.100 -0.015 0.000 0.858 283 P CB 0.084 31.747 31.700 -0.061 0.000 0.789 284 M N -1.484 118.140 119.600 0.040 0.000 2.236 284 M HA 0.026 4.506 4.480 0.000 0.000 0.266 284 M C 2.128 178.462 176.300 0.058 0.000 1.070 284 M CA 1.426 56.750 55.300 0.041 0.000 1.137 284 M CB -1.881 30.703 32.600 -0.027 0.000 1.378 284 M HN -0.118 nan 8.290 nan 0.000 0.426 285 A N -0.568 122.291 122.820 0.065 0.000 1.908 285 A HA -0.231 4.089 4.320 0.000 0.000 0.218 285 A C 2.179 179.812 177.584 0.083 0.000 1.181 285 A CA 1.518 53.594 52.037 0.065 0.000 0.627 285 A CB -1.154 17.886 19.000 0.066 0.000 0.818 285 A HN 0.499 nan 8.150 nan 0.000 0.445 286 Y N 0.364 120.655 120.300 -0.015 0.000 2.163 286 Y HA -0.167 4.383 4.550 0.001 0.000 0.288 286 Y C 2.406 178.293 175.900 -0.023 0.000 1.136 286 Y CA 1.981 60.068 58.100 -0.023 0.000 1.147 286 Y CB -0.189 38.242 38.460 -0.049 0.000 0.987 286 Y HN 0.075 nan 8.280 nan 0.000 0.509 287 V N 0.057 120.028 119.914 0.095 0.000 2.343 287 V HA -0.360 3.760 4.120 0.000 0.000 0.247 287 V C 2.395 178.467 176.094 -0.037 0.000 1.051 287 V CA 1.903 64.213 62.300 0.017 0.000 1.036 287 V CB -0.624 31.256 31.823 0.095 0.000 0.654 287 V HN 0.440 nan 8.190 nan 0.000 0.451 288 M N -0.495 119.100 119.600 -0.009 0.000 2.086 288 M HA -0.169 4.311 4.480 0.000 0.000 0.261 288 M C 2.203 178.471 176.300 -0.053 0.000 1.067 288 M CA 1.712 57.002 55.300 -0.017 0.000 1.116 288 M CB -1.155 31.448 32.600 0.006 0.000 1.348 288 M HN 0.435 nan 8.290 nan 0.000 0.407 289 E N -0.428 119.721 120.200 -0.085 0.000 2.106 289 E HA -0.167 4.184 4.350 0.000 0.000 0.192 289 E C 1.947 178.457 176.600 -0.150 0.000 0.984 289 E CA 0.717 57.053 56.400 -0.107 0.000 0.806 289 E CB 0.071 29.708 29.700 -0.104 0.000 0.750 289 E HN 0.288 nan 8.360 nan 0.000 0.458 290 K N 0.209 120.464 120.400 -0.242 0.000 2.209 290 K HA -0.055 4.266 4.320 0.000 0.000 0.204 290 K C 1.558 178.088 176.600 -0.116 0.000 1.048 290 K CA 0.762 56.917 56.287 -0.221 0.000 0.940 290 K CB -0.028 32.286 32.500 -0.310 0.000 0.729 290 K HN 0.037 nan 8.250 nan 0.000 0.451 291 A N 0.106 122.872 122.820 -0.090 0.000 2.337 291 A HA 0.336 4.657 4.320 0.000 0.000 0.227 291 A C 1.158 178.717 177.584 -0.041 0.000 1.259 291 A CA 0.679 52.682 52.037 -0.056 0.000 0.870 291 A CB -0.301 18.671 19.000 -0.046 0.000 0.927 291 A HN 0.324 nan 8.150 nan 0.000 0.497 292 G N -1.695 107.077 108.800 -0.046 0.000 2.143 292 G HA2 -0.053 3.907 3.960 0.000 0.000 0.248 292 G HA3 -0.053 3.907 3.960 0.000 0.000 0.248 292 G C 0.666 175.556 174.900 -0.015 0.000 0.991 292 G CA 0.489 45.572 45.100 -0.028 0.000 0.689 292 G HN 1.340 nan 8.290 nan 0.000 0.522 293 G N -1.421 107.368 108.800 -0.018 0.000 2.642 293 G HA2 0.797 4.758 3.960 0.000 0.000 0.291 293 G HA3 0.797 4.758 3.960 0.000 0.000 0.291 293 G C -0.206 174.693 174.900 -0.001 0.000 1.345 293 G CA -0.878 44.221 45.100 -0.001 0.000 1.043 293 G HN 0.374 nan 8.290 nan 0.000 0.528 294 M N -0.540 119.066 119.600 0.011 0.000 2.644 294 M HA 0.632 5.112 4.480 0.000 0.000 0.304 294 M C -0.787 175.518 176.300 0.008 0.000 1.215 294 M CA -0.788 54.517 55.300 0.009 0.000 0.871 294 M CB 2.853 35.462 32.600 0.015 0.000 1.740 294 M HN 0.639 nan 8.290 nan 0.000 0.464 295 A N 1.323 124.145 122.820 0.004 0.000 2.442 295 A HA 0.702 5.022 4.320 0.000 0.000 0.284 295 A C -0.994 176.583 177.584 -0.012 0.000 1.058 295 A CA -0.539 51.498 52.037 -0.000 0.000 0.738 295 A CB 1.662 20.672 19.000 0.017 0.000 1.242 295 A HN 0.695 nan 8.150 nan 0.000 0.421 296 T N 0.304 114.835 114.554 -0.038 0.000 2.907 296 T HA 0.547 4.897 4.350 0.000 0.000 0.292 296 T C 1.269 175.920 174.700 -0.083 0.000 1.043 296 T CA 0.477 62.547 62.100 -0.051 0.000 1.003 296 T CB 1.412 70.251 68.868 -0.048 0.000 1.084 296 T HN 1.212 nan 8.240 nan 0.000 0.483 297 T N 0.164 114.669 114.554 -0.081 0.000 3.113 297 T HA 0.361 4.711 4.350 0.000 0.000 0.256 297 T C 1.625 176.218 174.700 -0.178 0.000 1.131 297 T CA 1.143 63.185 62.100 -0.096 0.000 1.074 297 T CB -0.290 68.544 68.868 -0.057 0.000 0.944 297 T HN 1.377 nan 8.240 nan 0.000 0.516 298 G N 1.982 110.628 108.800 -0.257 0.000 2.490 298 G HA2 -0.337 3.624 3.960 0.000 0.000 0.214 298 G HA3 -0.337 3.624 3.960 0.000 0.000 0.214 298 G C 0.883 175.439 174.900 -0.573 0.000 1.151 298 G CA 0.601 45.283 45.100 -0.697 0.000 0.684 298 G HN 0.691 nan 8.290 nan 0.000 0.518 299 K N 1.747 122.020 120.400 -0.211 0.000 2.166 299 K HA 0.250 4.570 4.320 0.000 0.000 0.201 299 K C 0.930 177.529 176.600 -0.002 0.000 1.052 299 K CA 1.509 57.797 56.287 0.001 0.000 0.969 299 K CB 0.024 32.563 32.500 0.065 0.000 0.761 299 K HN 0.700 nan 8.250 nan 0.000 0.459 300 E N -0.781 119.404 120.200 -0.026 0.000 2.454 300 E HA 0.461 4.812 4.350 0.000 0.000 0.279 300 E C -1.614 174.977 176.600 -0.015 0.000 1.029 300 E CA -1.176 55.219 56.400 -0.008 0.000 0.831 300 E CB 1.031 30.735 29.700 0.006 0.000 1.405 300 E HN 0.081 nan 8.360 nan 0.000 0.463 301 A N 1.166 123.985 122.820 -0.001 0.000 2.488 301 A HA 0.248 4.568 4.320 0.000 0.000 0.249 301 A C 1.211 178.800 177.584 0.009 0.000 1.083 301 A CA -0.318 51.722 52.037 0.004 0.000 0.768 301 A CB 0.372 19.380 19.000 0.015 0.000 1.017 301 A HN 0.513 nan 8.150 nan 0.000 0.496 302 V N 3.466 123.384 119.914 0.006 0.000 2.278 302 V HA -0.312 3.808 4.120 0.000 0.000 0.251 302 V C 2.348 178.462 176.094 0.034 0.000 1.062 302 V CA 2.476 64.783 62.300 0.012 0.000 1.038 302 V CB -0.936 30.895 31.823 0.014 0.000 0.646 302 V HN 0.842 nan 8.190 nan 0.000 0.447 303 L N -0.243 121.011 121.223 0.053 0.000 2.450 303 L HA -0.134 4.207 4.340 0.000 0.000 0.224 303 L C 1.842 178.755 176.870 0.071 0.000 1.149 303 L CA 1.026 55.916 54.840 0.083 0.000 0.816 303 L CB -0.579 41.544 42.059 0.107 0.000 0.932 303 L HN 0.400 nan 8.230 nan 0.000 0.449 304 D N -0.644 119.783 120.400 0.046 0.000 2.354 304 D HA 0.047 4.687 4.640 0.000 0.000 0.209 304 D C 0.705 177.021 176.300 0.027 0.000 1.015 304 D CA 0.297 54.320 54.000 0.038 0.000 0.867 304 D CB 0.481 41.299 40.800 0.029 0.000 0.933 304 D HN 0.026 nan 8.370 nan 0.000 0.520 305 V N 2.285 122.212 119.914 0.021 0.000 2.521 305 V HA 0.030 4.150 4.120 0.000 0.000 0.286 305 V C 0.734 176.830 176.094 0.003 0.000 1.034 305 V CA -0.080 62.225 62.300 0.008 0.000 1.045 305 V CB 0.883 32.706 31.823 -0.001 0.000 0.974 305 V HN -0.033 nan 8.190 nan 0.000 0.480 306 I N 8.526 129.094 120.570 -0.004 0.000 2.301 306 I HA 0.280 4.450 4.170 0.000 0.000 0.292 306 I C -1.749 174.353 176.117 -0.026 0.000 1.046 306 I CA -1.649 59.641 61.300 -0.015 0.000 1.282 306 I CB 1.173 39.166 38.000 -0.012 0.000 1.409 306 I HN 0.490 nan 8.210 nan 0.000 0.484 307 P HA 0.100 nan 4.420 nan 0.000 0.272 307 P C 0.393 177.667 177.300 -0.044 0.000 1.223 307 P CA -0.139 62.932 63.100 -0.049 0.000 0.784 307 P CB 0.931 32.588 31.700 -0.071 0.000 0.923 308 T N -3.004 111.529 114.554 -0.035 0.000 2.975 308 T HA 0.218 4.568 4.350 0.000 0.000 0.257 308 T C -0.053 174.632 174.700 -0.026 0.000 1.003 308 T CA 0.025 62.109 62.100 -0.027 0.000 0.932 308 T CB 0.021 68.880 68.868 -0.015 0.000 1.087 308 T HN 0.396 nan 8.240 nan 0.000 0.512 309 D N 0.422 120.802 120.400 -0.033 0.000 2.964 309 D HA 0.407 5.047 4.640 0.000 0.000 0.234 309 D C 1.117 177.376 176.300 -0.069 0.000 1.223 309 D CA -0.815 53.167 54.000 -0.029 0.000 0.889 309 D CB 1.599 42.401 40.800 0.002 0.000 1.609 309 D HN 0.198 nan 8.370 nan 0.000 0.523 310 I N 0.628 121.128 120.570 -0.117 0.000 2.454 310 I HA -0.068 4.102 4.170 0.000 0.000 0.254 310 I C 0.607 176.553 176.117 -0.284 0.000 1.156 310 I CA 1.038 62.206 61.300 -0.220 0.000 1.433 310 I CB -0.102 37.718 38.000 -0.301 0.000 1.082 310 I HN 0.346 nan 8.210 nan 0.000 0.432 311 H N 2.095 121.190 119.070 0.042 0.000 2.542 311 H HA 0.227 4.783 4.556 0.000 0.000 0.283 311 H C 0.387 175.692 175.328 -0.038 0.000 1.059 311 H CA -0.258 55.815 56.048 0.042 0.000 1.162 311 H CB -0.133 29.674 29.762 0.074 0.000 1.539 311 H HN 0.628 nan 8.280 nan 0.000 0.543 312 Q N 1.285 121.085 119.800 0.000 0.000 2.432 312 Q HA 0.186 4.527 4.340 0.000 0.000 0.264 312 Q C -0.371 175.588 176.000 -0.068 0.000 1.035 312 Q CA -0.059 55.729 55.803 -0.024 0.000 0.908 312 Q CB 1.257 29.975 28.738 -0.033 0.000 1.280 312 Q HN 0.194 nan 8.270 nan 0.000 0.455 313 R N 0.605 121.073 120.500 -0.054 0.000 2.674 313 R HA 0.836 5.176 4.340 0.000 0.000 0.266 313 R C -1.116 175.143 176.300 -0.068 0.000 1.016 313 R CA -0.550 55.504 56.100 -0.077 0.000 1.062 313 R CB 1.855 32.115 30.300 -0.066 0.000 1.142 313 R HN 0.789 nan 8.270 nan 0.000 0.517 314 A N 1.619 124.393 122.820 -0.076 0.000 2.547 314 A HA 0.560 4.880 4.320 0.000 0.000 0.297 314 A C -2.742 174.813 177.584 -0.048 0.000 1.056 314 A CA -1.755 50.250 52.037 -0.054 0.000 0.688 314 A CB 1.697 20.665 19.000 -0.053 0.000 1.282 314 A HN 0.374 nan 8.150 nan 0.000 0.400 315 P HA 0.388 nan 4.420 nan 0.000 0.274 315 P C -0.725 176.550 177.300 -0.041 0.000 1.231 315 P CA -0.211 62.874 63.100 -0.025 0.000 0.790 315 P CB 1.231 32.918 31.700 -0.021 0.000 0.951 316 V N 4.100 123.989 119.914 -0.041 0.000 2.668 316 V HA 0.539 4.659 4.120 0.000 0.000 0.304 316 V C -1.449 174.560 176.094 -0.142 0.000 1.071 316 V CA -0.663 61.612 62.300 -0.043 0.000 0.894 316 V CB 1.271 33.126 31.823 0.053 0.000 1.008 316 V HN 0.225 nan 8.190 nan 0.000 0.425 317 I N 8.197 128.640 120.570 -0.212 0.000 2.418 317 I HA 0.730 4.901 4.170 0.000 0.000 0.287 317 I C -0.549 175.472 176.117 -0.160 0.000 1.008 317 I CA -0.317 60.771 61.300 -0.353 0.000 1.104 317 I CB 1.670 39.198 38.000 -0.787 0.000 1.264 317 I HN 0.681 nan 8.210 nan 0.000 0.438 318 L N 4.043 125.237 121.223 -0.048 0.000 2.409 318 L HA 1.174 5.515 4.340 0.000 0.000 0.255 318 L C -0.041 176.871 176.870 0.070 0.000 1.027 318 L CA -0.374 54.486 54.840 0.033 0.000 0.834 318 L CB 1.655 43.764 42.059 0.083 0.000 1.426 318 L HN 0.804 nan 8.230 nan 0.000 0.411 319 G N -0.630 108.207 108.800 0.061 0.000 2.278 319 G HA2 0.189 4.149 3.960 0.000 0.000 0.265 319 G HA3 0.189 4.149 3.960 0.000 0.000 0.265 319 G C -1.146 173.792 174.900 0.064 0.000 1.329 319 G CA -0.413 44.733 45.100 0.077 0.000 1.017 319 G HN 0.868 nan 8.290 nan 0.000 0.472 320 S N 2.912 118.662 115.700 0.084 0.000 2.558 320 S HA 0.293 4.763 4.470 0.000 0.000 0.293 320 S C -0.754 173.894 174.600 0.079 0.000 1.292 320 S CA 0.249 58.496 58.200 0.079 0.000 1.063 320 S CB 1.472 64.733 63.200 0.102 0.000 0.831 320 S HN 0.539 nan 8.310 nan 0.000 0.499 321 P HA -0.138 nan 4.420 nan 0.000 0.215 321 P C 0.676 178.021 177.300 0.075 0.000 1.157 321 P CA 1.194 64.327 63.100 0.055 0.000 0.868 321 P CB 0.056 31.780 31.700 0.039 0.000 0.788 322 D N -0.312 120.139 120.400 0.086 0.000 2.144 322 D HA -0.142 4.498 4.640 0.000 0.000 0.199 322 D C 1.732 178.119 176.300 0.145 0.000 0.984 322 D CA 1.020 55.082 54.000 0.103 0.000 0.834 322 D CB -0.685 40.177 40.800 0.103 0.000 0.955 322 D HN 0.204 nan 8.370 nan 0.000 0.465 323 D N -0.171 120.333 120.400 0.172 0.000 2.123 323 D HA -0.070 4.570 4.640 0.000 0.000 0.200 323 D C 2.277 178.692 176.300 0.192 0.000 0.976 323 D CA 0.513 54.657 54.000 0.241 0.000 0.831 323 D CB 0.055 41.024 40.800 0.283 0.000 0.974 323 D HN 0.088 nan 8.370 nan 0.000 0.469 324 V N 1.523 121.504 119.914 0.111 0.000 2.358 324 V HA -0.188 3.932 4.120 0.000 0.000 0.246 324 V C 2.706 178.860 176.094 0.101 0.000 1.047 324 V CA 0.991 63.328 62.300 0.062 0.000 1.035 324 V CB -0.497 31.344 31.823 0.029 0.000 0.658 324 V HN 0.163 nan 8.190 nan 0.000 0.452 325 L N -0.030 121.248 121.223 0.092 0.000 2.127 325 L HA -0.220 4.120 4.340 0.000 0.000 0.211 325 L C 2.597 179.523 176.870 0.094 0.000 1.089 325 L CA 1.888 56.776 54.840 0.080 0.000 0.757 325 L CB -0.468 41.632 42.059 0.067 0.000 0.899 325 L HN 0.464 nan 8.230 nan 0.000 0.434 326 E N 0.049 120.335 120.200 0.144 0.000 2.072 326 E HA -0.255 4.095 4.350 0.000 0.000 0.191 326 E C 2.144 178.864 176.600 0.199 0.000 0.985 326 E CA 1.049 57.565 56.400 0.192 0.000 0.801 326 E CB -0.096 29.771 29.700 0.278 0.000 0.750 326 E HN 0.371 nan 8.360 nan 0.000 0.452 327 F N 1.424 121.332 119.950 -0.070 0.000 2.069 327 F HA -0.198 4.329 4.527 0.000 0.000 0.298 327 F C 1.921 177.653 175.800 -0.114 0.000 1.113 327 F CA 1.472 59.236 58.000 -0.393 0.000 1.214 327 F CB -0.351 38.176 39.000 -0.787 0.000 0.978 327 F HN 0.005 nan 8.300 nan 0.000 0.474 328 L N 0.374 121.532 121.223 -0.108 0.000 2.081 328 L HA -0.284 4.056 4.340 0.000 0.000 0.212 328 L C 2.671 179.495 176.870 -0.076 0.000 1.080 328 L CA 1.827 56.598 54.840 -0.116 0.000 0.754 328 L CB -0.713 41.353 42.059 0.013 0.000 0.893 328 L HN 0.191 nan 8.230 nan 0.000 0.433 329 K N -0.185 120.193 120.400 -0.036 0.000 2.057 329 K HA -0.156 4.164 4.320 0.000 0.000 0.207 329 K C 1.977 178.563 176.600 -0.024 0.000 1.049 329 K CA 1.425 57.708 56.287 -0.008 0.000 0.931 329 K CB 0.047 32.559 32.500 0.020 0.000 0.714 329 K HN 0.127 nan 8.250 nan 0.000 0.440 330 V N 0.577 120.462 119.914 -0.048 0.000 2.343 330 V HA -0.255 3.866 4.120 0.000 0.000 0.247 330 V C 2.073 178.146 176.094 -0.035 0.000 1.051 330 V CA 1.784 64.077 62.300 -0.011 0.000 1.036 330 V CB -0.660 31.169 31.823 0.009 0.000 0.654 330 V HN 0.350 nan 8.190 nan 0.000 0.451 331 Y N 1.346 121.405 120.300 -0.402 0.000 2.114 331 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 331 Y C 2.548 178.362 175.900 -0.143 0.000 1.143 331 Y CA 2.170 60.043 58.100 -0.377 0.000 1.135 331 Y CB -0.098 37.993 38.460 -0.614 0.000 0.980 331 Y HN 0.297 nan 8.280 nan 0.000 0.499 332 E N -0.014 120.212 120.200 0.043 0.000 2.338 332 E HA -0.166 4.184 4.350 0.000 0.000 0.197 332 E C 2.029 178.599 176.600 -0.050 0.000 1.007 332 E CA 0.525 56.934 56.400 0.015 0.000 0.849 332 E CB 0.008 29.745 29.700 0.062 0.000 0.774 332 E HN 0.356 nan 8.360 nan 0.000 0.506 333 K N 0.610 120.978 120.400 -0.054 0.000 1.995 333 K HA -0.130 4.190 4.320 0.000 0.000 0.207 333 K C 1.879 178.405 176.600 -0.124 0.000 1.041 333 K CA 1.035 57.272 56.287 -0.083 0.000 0.942 333 K CB -0.165 32.285 32.500 -0.084 0.000 0.731 333 K HN 0.259 nan 8.250 nan 0.000 0.439 334 H N -0.389 118.578 119.070 -0.171 0.000 2.394 334 H HA -0.122 4.434 4.556 0.000 0.000 0.297 334 H C 1.406 176.612 175.328 -0.204 0.000 1.113 334 H CA 1.766 57.705 56.048 -0.183 0.000 1.277 334 H CB 0.318 29.951 29.762 -0.215 0.000 1.370 334 H HN 0.376 nan 8.280 nan 0.000 0.506 335 S N -2.379 113.226 115.700 -0.158 0.000 3.589 335 S HA 0.174 4.645 4.470 0.000 0.000 0.139 335 S C -0.487 173.979 174.600 -0.224 0.000 0.778 335 S CA 0.475 58.582 58.200 -0.154 0.000 1.116 335 S CB -0.883 62.255 63.200 -0.104 0.000 0.705 335 S HN 0.800 nan 8.310 nan 0.000 0.672 336 A N 0.000 122.527 122.820 -0.489 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