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 3i9o_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVPTRELENV FLGRcKDYEI TRYLDILPRV RSDcSALWKD FFKAFSFKNP DATA SEQUENCE cDLDLGSYKD FFTSAQQQLP KNKVMFWSGV YDEAHDYANT GRKYITLEDT DATA SEQUENCE LPGYMLNSLV WcGQRANPGF NEKVcPDFKT cPVQARESFW GMASSSYAHS DATA SEQUENCE AEGEVTYMVD GSNPKVPAYR PDSFFGKYEL PNLTNKVTRV KVIVLHRLGE DATA SEQUENCE KIIEKcGAGS LLDLEKLVKA KHFAFDcVEN PRAVLFLLcS DNPNAREcRL DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.278 61.300 -0.036 0.000 1.566 1 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 2 V N 7.670 127.587 119.914 0.004 0.000 2.407 2 V HA 0.548 4.698 4.120 0.051 0.000 0.278 2 V C -1.874 174.256 176.094 0.061 0.000 1.037 2 V CA -1.294 61.022 62.300 0.026 0.000 0.900 2 V CB 0.835 32.676 31.823 0.029 0.000 0.983 2 V HN 0.643 nan 8.190 nan 0.000 0.459 3 P HA 0.167 nan 4.420 nan 0.000 0.272 3 P C 0.029 177.429 177.300 0.167 0.000 1.230 3 P CA -0.204 62.989 63.100 0.156 0.000 0.788 3 P CB 0.304 32.122 31.700 0.198 0.000 0.949 4 T N 2.756 117.438 114.554 0.214 0.000 2.888 4 T HA 0.099 4.479 4.350 0.051 0.000 0.301 4 T C 0.784 175.589 174.700 0.175 0.000 1.001 4 T CA -0.025 62.185 62.100 0.182 0.000 1.147 4 T CB -0.118 68.876 68.868 0.210 0.000 0.931 4 T HN 0.247 nan 8.240 nan 0.000 0.541 5 R N 2.418 122.994 120.500 0.126 0.000 2.694 5 R HA 0.072 4.443 4.340 0.051 0.000 0.268 5 R C 0.558 176.929 176.300 0.118 0.000 1.061 5 R CA -0.139 56.031 56.100 0.118 0.000 1.133 5 R CB 0.164 30.512 30.300 0.079 0.000 1.020 5 R HN 0.722 nan 8.270 nan 0.000 0.475 6 E N 1.184 121.460 120.200 0.127 0.000 2.183 6 E HA -0.254 4.127 4.350 0.051 0.000 0.196 6 E C 0.611 177.250 176.600 0.065 0.000 1.364 6 E CA -0.080 56.372 56.400 0.088 0.000 0.700 6 E CB -0.571 29.152 29.700 0.038 0.000 1.106 6 E HN 0.403 nan 8.360 nan 0.000 0.347 7 L N 1.045 122.345 121.223 0.129 0.000 1.990 7 L HA -0.229 4.141 4.340 0.051 0.000 0.213 7 L C 2.387 179.231 176.870 -0.043 0.000 1.072 7 L CA 2.816 57.723 54.840 0.111 0.000 0.755 7 L CB -0.445 41.747 42.059 0.222 0.000 0.889 7 L HN 0.460 nan 8.230 nan 0.000 0.432 8 E N -0.978 119.065 120.200 -0.263 0.000 2.097 8 E HA -0.282 4.098 4.350 0.051 0.000 0.196 8 E C 1.867 178.170 176.600 -0.495 0.000 1.000 8 E CA 1.684 57.572 56.400 -0.855 0.000 0.804 8 E CB -0.133 28.981 29.700 -0.976 0.000 0.740 8 E HN 0.570 nan 8.360 nan 0.000 0.454 9 N N -0.089 118.463 118.700 -0.247 0.000 2.216 9 N HA -0.103 4.667 4.740 0.051 0.000 0.183 9 N C 1.827 177.290 175.510 -0.079 0.000 1.017 9 N CA 1.124 54.083 53.050 -0.151 0.000 0.861 9 N CB -0.021 38.412 38.487 -0.090 0.000 0.986 9 N HN 0.098 nan 8.380 nan 0.000 0.428 10 V N 0.950 120.840 119.914 -0.040 0.000 2.379 10 V HA -0.155 3.995 4.120 0.051 0.000 0.245 10 V C 1.992 178.084 176.094 -0.002 0.000 1.044 10 V CA 1.021 63.316 62.300 -0.009 0.000 1.036 10 V CB -0.622 31.208 31.823 0.012 0.000 0.664 10 V HN 0.139 nan 8.190 nan 0.000 0.453 11 F N 0.745 120.601 119.950 -0.157 0.000 2.069 11 F HA -0.199 4.360 4.527 0.054 0.000 0.298 11 F C 1.996 177.731 175.800 -0.107 0.000 1.113 11 F CA 1.858 59.764 58.000 -0.157 0.000 1.214 11 F CB -0.274 38.638 39.000 -0.147 0.000 0.978 11 F HN 0.033 nan 8.300 nan 0.000 0.474 12 L N -0.239 121.050 121.223 0.110 0.000 2.201 12 L HA -0.050 4.320 4.340 0.051 0.000 0.212 12 L C 2.715 179.573 176.870 -0.021 0.000 1.105 12 L CA 1.085 55.953 54.840 0.046 0.000 0.775 12 L CB -1.298 40.747 42.059 -0.024 0.000 0.913 12 L HN 0.358 nan 8.230 nan 0.000 0.440 13 G N -0.550 108.236 108.800 -0.024 0.000 2.395 13 G HA2 -0.157 3.834 3.960 0.051 0.000 0.214 13 G HA3 -0.157 3.834 3.960 0.051 0.000 0.214 13 G C 1.738 176.654 174.900 0.028 0.000 1.177 13 G CA 0.053 45.153 45.100 -0.001 0.000 0.794 13 G HN 0.182 nan 8.290 nan 0.000 0.532 14 R N -0.499 120.010 120.500 0.015 0.000 2.105 14 R HA -0.093 4.278 4.340 0.051 0.000 0.239 14 R C 2.585 178.974 176.300 0.148 0.000 1.135 14 R CA 1.270 57.443 56.100 0.121 0.000 0.967 14 R CB -0.750 29.565 30.300 0.025 0.000 0.861 14 R HN 0.453 nan 8.270 nan 0.000 0.442 15 c N 0.880 119.457 118.600 -0.039 0.000 2.446 15 c HA -0.043 4.557 4.570 0.051 0.000 0.277 15 c C 2.562 176.680 174.090 0.048 0.000 1.275 15 c CA 0.759 57.046 56.329 -0.070 0.000 1.727 15 c CB -0.444 41.931 42.510 -0.225 0.000 2.010 15 c HN 0.258 nan 8.230 nan 0.000 0.486 16 K N 1.353 121.779 120.400 0.043 0.000 2.057 16 K HA -0.108 4.242 4.320 0.051 0.000 0.206 16 K C 1.700 178.340 176.600 0.067 0.000 1.050 16 K CA 2.279 58.597 56.287 0.052 0.000 0.935 16 K CB -0.844 31.675 32.500 0.032 0.000 0.715 16 K HN 0.604 nan 8.250 nan 0.000 0.439 17 D N -1.139 119.312 120.400 0.085 0.000 2.149 17 D HA -0.217 4.454 4.640 0.051 0.000 0.198 17 D C 1.810 178.136 176.300 0.044 0.000 0.990 17 D CA 1.192 55.237 54.000 0.075 0.000 0.839 17 D CB -0.173 40.703 40.800 0.127 0.000 0.948 17 D HN 0.330 nan 8.370 nan 0.000 0.460 18 Y N 1.150 121.418 120.300 -0.053 0.000 2.153 18 Y HA -0.023 4.557 4.550 0.049 0.000 0.289 18 Y C 2.252 178.105 175.900 -0.078 0.000 1.127 18 Y CA 1.982 59.990 58.100 -0.153 0.000 1.131 18 Y CB -0.508 37.843 38.460 -0.183 0.000 0.995 18 Y HN -0.021 nan 8.280 nan 0.000 0.505 19 E N -0.149 120.209 120.200 0.264 0.000 2.197 19 E HA -0.257 4.123 4.350 0.051 0.000 0.205 19 E C 1.603 178.236 176.600 0.056 0.000 1.029 19 E CA 2.039 58.537 56.400 0.163 0.000 0.828 19 E CB -0.212 29.549 29.700 0.102 0.000 0.737 19 E HN 0.533 nan 8.360 nan 0.000 0.464 20 I N -0.866 119.708 120.570 0.007 0.000 4.187 20 I HA -0.007 4.194 4.170 0.051 0.000 0.326 20 I C 1.939 178.016 176.117 -0.067 0.000 1.302 20 I CA 1.135 62.423 61.300 -0.021 0.000 1.196 20 I CB 0.392 38.387 38.000 -0.009 0.000 1.095 20 I HN 0.205 nan 8.210 nan 0.000 0.411 21 T N -2.644 111.836 114.554 -0.124 0.000 3.028 21 T HA 0.267 4.648 4.350 0.051 0.000 0.262 21 T C 0.829 175.369 174.700 -0.265 0.000 0.916 21 T CA -0.322 61.685 62.100 -0.155 0.000 0.873 21 T CB 0.634 69.432 68.868 -0.118 0.000 1.232 21 T HN -0.120 nan 8.240 nan 0.000 0.529 22 R N 1.127 121.370 120.500 -0.428 0.000 2.474 22 R HA 0.429 4.799 4.340 0.051 0.000 0.295 22 R C -0.527 175.393 176.300 -0.634 0.000 0.980 22 R CA -0.903 54.778 56.100 -0.698 0.000 0.934 22 R CB -0.139 29.562 30.300 -0.998 0.000 1.101 22 R HN 0.458 nan 8.270 nan 0.000 0.469 23 Y N 0.474 120.544 120.300 -0.384 0.000 3.001 23 Y HA -0.280 4.295 4.550 0.041 0.000 0.207 23 Y C 1.306 177.093 175.900 -0.188 0.000 1.231 23 Y CA 0.075 58.026 58.100 -0.248 0.000 1.024 23 Y CB -1.812 36.511 38.460 -0.228 0.000 1.267 23 Y HN 0.580 nan 8.280 nan 0.000 0.501 24 L N -0.150 121.018 121.223 -0.092 0.000 2.095 24 L HA -0.135 4.235 4.340 0.051 0.000 0.204 24 L C 1.769 178.628 176.870 -0.019 0.000 1.080 24 L CA 1.427 56.230 54.840 -0.062 0.000 0.759 24 L CB -0.130 41.879 42.059 -0.084 0.000 0.914 24 L HN 0.363 nan 8.230 nan 0.000 0.439 25 D N -0.615 119.773 120.400 -0.019 0.000 2.340 25 D HA 0.076 4.747 4.640 0.051 0.000 0.220 25 D C 1.858 178.166 176.300 0.014 0.000 1.039 25 D CA 0.660 54.656 54.000 -0.007 0.000 0.866 25 D CB 0.749 41.538 40.800 -0.019 0.000 0.913 25 D HN 0.395 nan 8.370 nan 0.000 0.523 26 I N -0.505 120.092 120.570 0.045 0.000 3.194 26 I HA 0.078 4.278 4.170 0.051 0.000 0.271 26 I C 0.703 176.860 176.117 0.066 0.000 1.150 26 I CA 0.375 61.717 61.300 0.070 0.000 1.440 26 I CB 0.573 38.658 38.000 0.142 0.000 1.276 26 I HN -0.228 nan 8.210 nan 0.000 0.457 27 L N 2.158 123.434 121.223 0.088 0.000 2.362 27 L HA 0.482 4.852 4.340 0.051 0.000 0.271 27 L C -2.513 174.407 176.870 0.083 0.000 1.002 27 L CA -1.886 53.002 54.840 0.080 0.000 0.818 27 L CB 1.967 44.081 42.059 0.093 0.000 1.298 27 L HN -0.168 nan 8.230 nan 0.000 0.420 28 P HA 0.210 nan 4.420 nan 0.000 0.274 28 P C -1.024 176.329 177.300 0.090 0.000 1.237 28 P CA -0.662 62.476 63.100 0.063 0.000 0.793 28 P CB 0.593 32.321 31.700 0.047 0.000 0.977 29 R N 0.698 121.245 120.500 0.078 0.000 2.643 29 R HA 0.277 4.648 4.340 0.051 0.000 0.270 29 R C 0.259 176.601 176.300 0.071 0.000 1.061 29 R CA -0.708 55.447 56.100 0.092 0.000 1.107 29 R CB -0.203 30.137 30.300 0.067 0.000 0.999 29 R HN 0.306 nan 8.270 nan 0.000 0.460 30 V N 2.697 122.652 119.914 0.068 0.000 3.170 30 V HA 0.160 4.311 4.120 0.051 0.000 0.309 30 V C 1.902 178.017 176.094 0.036 0.000 1.071 30 V CA -0.051 62.270 62.300 0.034 0.000 1.063 30 V CB 1.444 33.268 31.823 0.002 0.000 1.123 30 V HN 0.806 nan 8.190 nan 0.000 0.464 31 R N 1.136 121.652 120.500 0.028 0.000 2.175 31 R HA 0.172 4.543 4.340 0.051 0.000 0.202 31 R C 0.951 177.274 176.300 0.039 0.000 1.018 31 R CA 0.330 56.450 56.100 0.032 0.000 1.029 31 R CB 0.015 30.332 30.300 0.028 0.000 0.959 31 R HN 0.618 nan 8.270 nan 0.000 0.480 32 S N 1.814 117.539 115.700 0.040 0.000 2.562 32 S HA 0.005 4.505 4.470 0.051 0.000 0.281 32 S C -0.475 174.169 174.600 0.072 0.000 1.333 32 S CA -0.281 57.955 58.200 0.060 0.000 1.052 32 S CB 0.932 64.177 63.200 0.075 0.000 0.884 32 S HN 0.476 nan 8.310 nan 0.000 0.506 33 D N 0.967 121.416 120.400 0.081 0.000 2.380 33 D HA 0.107 4.778 4.640 0.051 0.000 0.254 33 D C 1.108 177.484 176.300 0.128 0.000 1.288 33 D CA -0.392 53.661 54.000 0.088 0.000 1.008 33 D CB -0.199 40.648 40.800 0.077 0.000 1.099 33 D HN 0.366 nan 8.370 nan 0.000 0.537 34 c N -0.963 117.715 118.600 0.129 0.000 2.466 34 c HA -0.056 4.544 4.570 0.051 0.000 0.278 34 c C 2.799 177.059 174.090 0.284 0.000 1.288 34 c CA 1.230 57.672 56.329 0.189 0.000 1.722 34 c CB -1.380 41.209 42.510 0.131 0.000 2.017 34 c HN 0.800 nan 8.230 nan 0.000 0.488 35 S N 1.452 117.275 115.700 0.204 0.000 2.461 35 S HA 0.055 4.555 4.470 0.051 0.000 0.228 35 S C 1.879 176.630 174.600 0.251 0.000 1.005 35 S CA 1.083 59.422 58.200 0.231 0.000 0.942 35 S CB -0.401 62.876 63.200 0.129 0.000 0.776 35 S HN 0.571 nan 8.310 nan 0.000 0.514 36 A N 2.518 125.457 122.820 0.198 0.000 1.865 36 A HA 0.067 4.417 4.320 0.051 0.000 0.217 36 A C 2.286 180.015 177.584 0.241 0.000 1.191 36 A CA 1.534 53.678 52.037 0.179 0.000 0.623 36 A CB -0.988 18.093 19.000 0.135 0.000 0.826 36 A HN 0.521 nan 8.150 nan 0.000 0.444 37 L N -1.636 119.777 121.223 0.317 0.000 1.994 37 L HA -0.227 4.144 4.340 0.051 0.000 0.208 37 L C 2.670 179.862 176.870 0.537 0.000 1.071 37 L CA 1.824 56.941 54.840 0.462 0.000 0.745 37 L CB -0.558 41.805 42.059 0.507 0.000 0.892 37 L HN 0.820 nan 8.230 nan 0.000 0.431 38 W N 1.706 123.183 121.300 0.296 0.000 2.317 38 W HA -0.340 4.350 4.660 0.049 0.000 0.318 38 W C 2.496 178.996 176.519 -0.032 0.000 1.227 38 W CA 2.212 59.453 57.345 -0.173 0.000 1.269 38 W CB -0.302 29.036 29.460 -0.204 0.000 1.155 38 W HN 0.178 nan 8.180 nan 0.000 0.484 39 K N 0.242 120.669 120.400 0.046 0.000 2.052 39 K HA -0.287 4.064 4.320 0.051 0.000 0.215 39 K C 1.662 178.190 176.600 -0.120 0.000 1.053 39 K CA 2.558 58.817 56.287 -0.047 0.000 0.934 39 K CB -0.531 32.024 32.500 0.091 0.000 0.717 39 K HN 0.042 nan 8.250 nan 0.000 0.450 40 D N -0.481 119.933 120.400 0.023 0.000 2.117 40 D HA -0.146 4.524 4.640 0.051 0.000 0.198 40 D C 1.722 178.012 176.300 -0.017 0.000 0.982 40 D CA 0.850 54.890 54.000 0.067 0.000 0.828 40 D CB -0.279 40.657 40.800 0.227 0.000 0.967 40 D HN 0.192 nan 8.370 nan 0.000 0.464 41 F N 1.020 120.791 119.950 -0.299 0.000 2.069 41 F HA -0.244 4.314 4.527 0.053 0.000 0.298 41 F C 2.143 177.661 175.800 -0.470 0.000 1.113 41 F CA 1.171 58.815 58.000 -0.594 0.000 1.214 41 F CB -0.554 37.818 39.000 -1.047 0.000 0.978 41 F HN -0.149 nan 8.300 nan 0.000 0.474 42 F N 1.878 121.169 119.950 -1.099 0.000 2.126 42 F HA -0.202 4.355 4.527 0.050 0.000 0.299 42 F C 2.609 177.818 175.800 -0.985 0.000 1.096 42 F CA 2.220 59.435 58.000 -1.309 0.000 1.255 42 F CB -0.817 37.363 39.000 -1.365 0.000 0.997 42 F HN 0.134 nan 8.300 nan 0.000 0.479 43 K N 0.561 120.633 120.400 -0.545 0.000 2.063 43 K HA -0.161 4.189 4.320 0.051 0.000 0.208 43 K C 2.199 178.511 176.600 -0.480 0.000 1.048 43 K CA 1.538 57.566 56.287 -0.432 0.000 0.928 43 K CB -0.825 31.549 32.500 -0.209 0.000 0.713 43 K HN 0.179 nan 8.250 nan 0.000 0.442 44 A N 1.282 123.838 122.820 -0.441 0.000 1.909 44 A HA -0.216 4.134 4.320 0.051 0.000 0.221 44 A C 2.016 179.322 177.584 -0.463 0.000 1.223 44 A CA 2.324 54.069 52.037 -0.487 0.000 0.658 44 A CB -0.880 17.641 19.000 -0.798 0.000 0.831 44 A HN 0.749 nan 8.150 nan 0.000 0.462 45 F N -0.603 118.979 119.950 -0.613 0.000 2.712 45 F HA 0.320 4.879 4.527 0.052 0.000 0.297 45 F C 1.052 176.629 175.800 -0.372 0.000 1.114 45 F CA -0.122 57.624 58.000 -0.423 0.000 1.305 45 F CB -0.868 37.971 39.000 -0.269 0.000 1.086 45 F HN 0.133 nan 8.300 nan 0.000 0.599 46 S N 0.644 115.498 115.700 -1.410 0.000 2.559 46 S HA 0.073 4.573 4.470 0.051 0.000 0.282 46 S C 0.166 174.543 174.600 -0.371 0.000 1.336 46 S CA 0.176 57.689 58.200 -1.145 0.000 1.037 46 S CB -0.345 61.768 63.200 -1.812 0.000 0.853 46 S HN 0.451 nan 8.310 nan 0.000 0.523 47 F N -1.466 118.316 119.950 -0.280 0.000 2.973 47 F HA -0.203 4.355 4.527 0.051 0.000 0.299 47 F C 0.651 176.392 175.800 -0.099 0.000 0.737 47 F CA 1.514 59.430 58.000 -0.141 0.000 1.151 47 F CB -1.886 37.031 39.000 -0.139 0.000 1.440 47 F HN 0.620 nan 8.300 nan 0.000 0.367 48 K N -0.008 120.394 120.400 0.003 0.000 2.295 48 K HA 0.369 4.720 4.320 0.051 0.000 0.239 48 K C 0.296 176.913 176.600 0.029 0.000 0.991 48 K CA -1.168 55.130 56.287 0.018 0.000 0.845 48 K CB 1.042 33.539 32.500 -0.006 0.000 1.197 48 K HN -0.015 nan 8.250 nan 0.000 0.441 49 N N 1.936 120.658 118.700 0.036 0.000 2.265 49 N HA -0.081 4.690 4.740 0.051 0.000 0.231 49 N C -1.650 173.909 175.510 0.082 0.000 1.266 49 N CA -0.686 52.393 53.050 0.048 0.000 0.862 49 N CB 0.457 38.970 38.487 0.044 0.000 1.100 49 N HN 0.353 nan 8.380 nan 0.000 0.439 50 P HA -0.107 nan 4.420 nan 0.000 0.215 50 P C 0.725 178.148 177.300 0.204 0.000 1.157 50 P CA 1.434 64.643 63.100 0.182 0.000 0.874 50 P CB -0.023 31.750 31.700 0.121 0.000 0.790 51 c N 0.269 118.956 118.600 0.146 0.000 2.509 51 c HA 0.139 4.740 4.570 0.051 0.000 0.301 51 c C 1.319 175.459 174.090 0.083 0.000 1.317 51 c CA 0.101 56.509 56.329 0.132 0.000 1.667 51 c CB -2.350 40.221 42.510 0.103 0.000 1.717 51 c HN 0.223 nan 8.230 nan 0.000 0.595 52 D N 0.783 121.225 120.400 0.069 0.000 2.738 52 D HA 0.284 4.955 4.640 0.051 0.000 0.246 52 D C 0.001 176.313 176.300 0.020 0.000 1.270 52 D CA 0.299 54.321 54.000 0.037 0.000 0.833 52 D CB 0.119 40.935 40.800 0.026 0.000 1.040 52 D HN 0.422 nan 8.370 nan 0.000 0.487 53 L N 0.674 121.915 121.223 0.029 0.000 2.334 53 L HA 0.421 4.792 4.340 0.051 0.000 0.273 53 L C 0.140 177.024 176.870 0.023 0.000 1.013 53 L CA -0.961 53.883 54.840 0.007 0.000 0.816 53 L CB 1.834 43.901 42.059 0.013 0.000 1.278 53 L HN -0.090 nan 8.230 nan 0.000 0.431 54 D N 0.625 121.036 120.400 0.018 0.000 2.712 54 D HA 0.237 4.908 4.640 0.051 0.000 0.252 54 D C 0.312 176.650 176.300 0.064 0.000 1.123 54 D CA -0.763 53.261 54.000 0.038 0.000 1.109 54 D CB 0.746 41.562 40.800 0.026 0.000 1.313 54 D HN 0.174 nan 8.370 nan 0.000 0.629 55 L N -0.216 121.046 121.223 0.066 0.000 2.551 55 L HA 0.314 4.685 4.340 0.051 0.000 0.228 55 L C 1.743 178.667 176.870 0.089 0.000 1.153 55 L CA 1.392 56.279 54.840 0.078 0.000 0.851 55 L CB -0.813 41.285 42.059 0.066 0.000 0.959 55 L HN 0.708 nan 8.230 nan 0.000 0.451 56 G N -2.809 106.032 108.800 0.069 0.000 2.986 56 G HA2 -0.039 3.952 3.960 0.051 0.000 0.213 56 G HA3 -0.039 3.952 3.960 0.051 0.000 0.213 56 G C 1.425 176.366 174.900 0.068 0.000 1.156 56 G CA 0.510 45.651 45.100 0.067 0.000 0.763 56 G HN 0.364 nan 8.290 nan 0.000 0.547 57 S N 0.134 115.854 115.700 0.034 0.000 2.399 57 S HA -0.067 4.434 4.470 0.051 0.000 0.231 57 S C 1.200 175.701 174.600 -0.165 0.000 1.022 57 S CA 0.719 58.854 58.200 -0.109 0.000 0.983 57 S CB -0.279 62.790 63.200 -0.217 0.000 0.803 57 S HN 0.533 nan 8.310 nan 0.000 0.480 58 Y N 0.904 121.315 120.300 0.185 0.000 2.607 58 Y HA 0.366 4.948 4.550 0.053 0.000 0.266 58 Y C 1.632 177.720 175.900 0.313 0.000 1.178 58 Y CA -0.777 57.474 58.100 0.252 0.000 1.226 58 Y CB -0.036 38.651 38.460 0.377 0.000 1.144 58 Y HN 0.031 nan 8.280 nan 0.000 0.528 59 K N 0.627 121.221 120.400 0.323 0.000 2.034 59 K HA -0.245 4.105 4.320 0.051 0.000 0.214 59 K C 1.064 177.794 176.600 0.217 0.000 1.051 59 K CA 2.272 58.709 56.287 0.250 0.000 0.931 59 K CB -0.033 32.544 32.500 0.129 0.000 0.715 59 K HN 0.307 nan 8.250 nan 0.000 0.446 60 D N -0.212 120.288 120.400 0.167 0.000 2.117 60 D HA -0.164 4.506 4.640 0.051 0.000 0.197 60 D C 1.616 178.007 176.300 0.152 0.000 0.987 60 D CA 0.828 54.906 54.000 0.131 0.000 0.829 60 D CB -0.325 40.536 40.800 0.103 0.000 0.961 60 D HN 0.151 nan 8.370 nan 0.000 0.460 61 F N 0.901 120.883 119.950 0.052 0.000 2.046 61 F HA -0.232 4.325 4.527 0.049 0.000 0.297 61 F C 1.951 177.710 175.800 -0.069 0.000 1.123 61 F CA 1.381 59.373 58.000 -0.014 0.000 1.199 61 F CB -0.730 38.258 39.000 -0.020 0.000 0.972 61 F HN -0.139 nan 8.300 nan 0.000 0.474 62 F N 0.421 120.319 119.950 -0.086 0.000 2.408 62 F HA -0.120 4.436 4.527 0.049 0.000 0.300 62 F C 2.490 178.190 175.800 -0.167 0.000 1.090 62 F CA 1.473 59.322 58.000 -0.253 0.000 1.427 62 F CB -1.483 37.454 39.000 -0.104 0.000 1.070 62 F HN -0.014 nan 8.300 nan 0.000 0.549 63 T N -0.989 113.600 114.554 0.059 0.000 2.732 63 T HA -0.138 4.243 4.350 0.051 0.000 0.261 63 T C 2.243 176.930 174.700 -0.021 0.000 1.040 63 T CA 1.778 63.897 62.100 0.031 0.000 1.145 63 T CB -0.319 68.575 68.868 0.044 0.000 0.866 63 T HN 0.206 nan 8.240 nan 0.000 0.427 64 S N 1.709 117.378 115.700 -0.053 0.000 2.399 64 S HA 0.021 4.522 4.470 0.051 0.000 0.231 64 S C 2.200 176.728 174.600 -0.120 0.000 1.022 64 S CA 0.911 59.077 58.200 -0.056 0.000 0.983 64 S CB -0.285 62.909 63.200 -0.010 0.000 0.803 64 S HN 0.544 nan 8.310 nan 0.000 0.480 65 A N 0.316 122.968 122.820 -0.280 0.000 2.275 65 A HA 0.278 4.628 4.320 0.051 0.000 0.212 65 A C 0.901 178.395 177.584 -0.151 0.000 1.201 65 A CA -0.117 51.732 52.037 -0.314 0.000 0.843 65 A CB -0.073 18.483 19.000 -0.740 0.000 0.873 65 A HN 0.298 nan 8.150 nan 0.000 0.492 66 Q N 1.067 120.827 119.800 -0.066 0.000 2.314 66 Q HA 0.388 4.758 4.340 0.051 0.000 0.258 66 Q C -0.648 175.362 176.000 0.017 0.000 0.954 66 Q CA 0.734 56.544 55.803 0.012 0.000 0.890 66 Q CB 0.380 29.142 28.738 0.040 0.000 1.210 66 Q HN 0.593 nan 8.270 nan 0.000 0.410 67 Q N 1.933 121.758 119.800 0.041 0.000 2.342 67 Q HA 0.359 4.729 4.340 0.051 0.000 0.267 67 Q C -1.035 174.996 176.000 0.053 0.000 1.038 67 Q CA -0.739 55.091 55.803 0.045 0.000 0.832 67 Q CB 2.017 30.787 28.738 0.054 0.000 1.323 67 Q HN 0.573 nan 8.270 nan 0.000 0.448 68 Q N 1.568 121.393 119.800 0.043 0.000 2.361 68 Q HA 0.169 4.539 4.340 0.051 0.000 0.276 68 Q C -1.106 174.912 176.000 0.029 0.000 1.022 68 Q CA 0.320 56.143 55.803 0.033 0.000 0.898 68 Q CB 0.512 29.266 28.738 0.026 0.000 1.246 68 Q HN 0.464 nan 8.270 nan 0.000 0.410 69 L N 5.288 126.518 121.223 0.012 0.000 2.334 69 L HA 0.528 4.899 4.340 0.051 0.000 0.276 69 L C -2.021 174.842 176.870 -0.012 0.000 1.014 69 L CA -2.455 52.387 54.840 0.003 0.000 0.815 69 L CB 1.236 43.282 42.059 -0.022 0.000 1.268 69 L HN 0.589 nan 8.230 nan 0.000 0.428 70 P HA -0.048 nan 4.420 nan 0.000 0.261 70 P C -0.555 176.728 177.300 -0.029 0.000 1.183 70 P CA -0.169 62.923 63.100 -0.015 0.000 0.761 70 P CB 0.541 32.234 31.700 -0.012 0.000 0.785 71 K N 3.941 124.324 120.400 -0.029 0.000 2.513 71 K HA -0.156 4.194 4.320 0.051 0.000 0.275 71 K C 0.815 177.395 176.600 -0.034 0.000 1.025 71 K CA 0.531 56.798 56.287 -0.034 0.000 1.125 71 K CB -0.297 32.187 32.500 -0.027 0.000 0.843 71 K HN 0.441 nan 8.250 nan 0.000 0.486 72 N N 2.492 121.171 118.700 -0.034 0.000 2.732 72 N HA -0.226 4.545 4.740 0.051 0.000 0.250 72 N C -0.447 175.067 175.510 0.006 0.000 1.097 72 N CA 1.526 54.566 53.050 -0.016 0.000 0.812 72 N CB -0.660 37.816 38.487 -0.019 0.000 1.148 72 N HN 0.669 nan 8.380 nan 0.000 0.572 73 K N 0.180 120.577 120.400 -0.005 0.000 2.374 73 K HA 0.213 4.563 4.320 0.051 0.000 0.202 73 K C 0.129 176.780 176.600 0.084 0.000 1.040 73 K CA -0.014 56.288 56.287 0.025 0.000 1.085 73 K CB 1.203 33.683 32.500 -0.032 0.000 0.873 73 K HN -0.057 nan 8.250 nan 0.000 0.539 74 V N 3.008 122.910 119.914 -0.020 0.000 2.508 74 V HA 0.138 4.288 4.120 0.051 0.000 0.281 74 V C 0.091 176.065 176.094 -0.200 0.000 1.041 74 V CA -0.017 62.185 62.300 -0.164 0.000 1.016 74 V CB 0.763 32.336 31.823 -0.417 0.000 0.984 74 V HN 0.251 nan 8.190 nan 0.000 0.478 75 M N 5.284 124.776 119.600 -0.180 0.000 2.644 75 M HA 0.751 5.261 4.480 0.051 0.000 0.316 75 M C -1.791 174.356 176.300 -0.254 0.000 1.200 75 M CA -0.251 54.932 55.300 -0.195 0.000 0.944 75 M CB 2.036 34.551 32.600 -0.141 0.000 1.691 75 M HN 0.462 nan 8.290 nan 0.000 0.471 76 F N 1.544 121.682 119.950 0.313 0.000 2.640 76 F HA 0.816 5.375 4.527 0.054 0.000 0.324 76 F C -0.991 175.106 175.800 0.495 0.000 1.077 76 F CA -0.450 57.779 58.000 0.383 0.000 0.965 76 F CB 1.742 40.939 39.000 0.329 0.000 1.351 76 F HN 0.714 nan 8.300 nan 0.000 0.487 77 W N -0.928 120.679 121.300 0.510 0.000 3.066 77 W HA 0.740 5.450 4.660 0.084 0.000 0.330 77 W C -2.152 174.576 176.519 0.348 0.000 1.253 77 W CA -1.259 56.256 57.345 0.283 0.000 1.187 77 W CB 1.309 30.801 29.460 0.052 0.000 1.434 77 W HN 0.398 nan 8.180 nan 0.000 0.572 78 S N 0.432 116.364 115.700 0.387 0.000 2.689 78 S HA 0.504 5.005 4.470 0.051 0.000 0.274 78 S C 0.305 175.068 174.600 0.273 0.000 1.176 78 S CA 0.075 58.428 58.200 0.254 0.000 1.014 78 S CB 1.062 64.404 63.200 0.236 0.000 1.071 78 S HN 1.691 nan 8.310 nan 0.000 0.478 79 G N 1.467 110.480 108.800 0.355 0.000 2.179 79 G HA2 -0.238 3.752 3.960 0.051 0.000 0.257 79 G HA3 -0.238 3.752 3.960 0.051 0.000 0.257 79 G C 0.355 175.399 174.900 0.240 0.000 1.010 79 G CA 0.552 45.814 45.100 0.270 0.000 0.736 79 G HN 1.693 nan 8.290 nan 0.000 0.513 80 V N -3.945 116.164 119.914 0.325 0.000 2.792 80 V HA 0.522 4.672 4.120 0.051 0.000 0.360 80 V C 1.342 177.435 176.094 -0.002 0.000 1.306 80 V CA 0.010 62.388 62.300 0.130 0.000 1.245 80 V CB -0.588 31.261 31.823 0.044 0.000 1.382 80 V HN 0.345 nan 8.190 nan 0.000 0.636 81 Y N 2.162 122.363 120.300 -0.165 0.000 2.040 81 Y HA -0.253 4.319 4.550 0.036 0.000 0.275 81 Y C 2.059 177.772 175.900 -0.310 0.000 1.171 81 Y CA 2.719 60.470 58.100 -0.581 0.000 1.123 81 Y CB -0.084 38.130 38.460 -0.409 0.000 0.963 81 Y HN 0.438 nan 8.280 nan 0.000 0.493 82 D N -0.221 120.279 120.400 0.166 0.000 2.104 82 D HA -0.164 4.506 4.640 0.051 0.000 0.194 82 D C 2.035 178.363 176.300 0.045 0.000 0.994 82 D CA 1.946 56.025 54.000 0.132 0.000 0.830 82 D CB -0.310 40.532 40.800 0.070 0.000 0.959 82 D HN 0.513 nan 8.370 nan 0.000 0.452 83 E N 0.656 120.856 120.200 0.000 0.000 2.107 83 E HA 0.018 4.398 4.350 0.051 0.000 0.191 83 E C 2.046 178.626 176.600 -0.034 0.000 0.982 83 E CA 0.955 57.352 56.400 -0.006 0.000 0.809 83 E CB -0.202 29.482 29.700 -0.027 0.000 0.756 83 E HN 0.213 nan 8.360 nan 0.000 0.459 84 A N 0.483 123.218 122.820 -0.141 0.000 1.933 84 A HA -0.213 4.138 4.320 0.051 0.000 0.218 84 A C 1.531 178.940 177.584 -0.291 0.000 1.175 84 A CA 1.726 53.618 52.037 -0.243 0.000 0.628 84 A CB -0.646 18.102 19.000 -0.420 0.000 0.814 84 A HN 0.264 nan 8.150 nan 0.000 0.444 85 H N -0.626 118.246 119.070 -0.330 0.000 2.482 85 H HA 0.020 4.593 4.556 0.029 0.000 0.286 85 H C 1.432 176.732 175.328 -0.047 0.000 1.017 85 H CA 1.118 57.026 56.048 -0.234 0.000 1.322 85 H CB 0.100 29.668 29.762 -0.322 0.000 1.426 85 H HN 0.408 nan 8.280 nan 0.000 0.546 86 D N -0.336 120.122 120.400 0.098 0.000 2.097 86 D HA -0.173 4.497 4.640 0.051 0.000 0.197 86 D C 1.782 178.161 176.300 0.132 0.000 0.984 86 D CA 0.946 55.011 54.000 0.108 0.000 0.826 86 D CB -0.441 40.422 40.800 0.106 0.000 0.973 86 D HN 0.347 nan 8.370 nan 0.000 0.460 87 Y N 1.494 121.799 120.300 0.009 0.000 2.242 87 Y HA -0.105 4.471 4.550 0.043 0.000 0.291 87 Y C 2.183 178.146 175.900 0.105 0.000 1.137 87 Y CA 1.372 59.498 58.100 0.043 0.000 1.181 87 Y CB -0.246 38.220 38.460 0.010 0.000 0.989 87 Y HN -0.059 nan 8.280 nan 0.000 0.527 88 A N 0.098 122.976 122.820 0.096 0.000 1.969 88 A HA -0.130 4.221 4.320 0.051 0.000 0.218 88 A C 1.133 178.738 177.584 0.034 0.000 1.169 88 A CA 1.117 53.222 52.037 0.113 0.000 0.635 88 A CB -0.538 18.486 19.000 0.040 0.000 0.810 88 A HN 0.605 nan 8.150 nan 0.000 0.445 89 N N -1.168 117.549 118.700 0.029 0.000 2.771 89 N HA -0.152 4.619 4.740 0.051 0.000 0.249 89 N C -0.162 175.384 175.510 0.060 0.000 1.069 89 N CA 1.215 54.279 53.050 0.024 0.000 0.688 89 N CB -2.383 36.080 38.487 -0.041 0.000 0.928 89 N HN 0.480 nan 8.380 nan 0.000 0.551 90 T N -0.532 114.095 114.554 0.123 0.000 3.506 90 T HA -0.028 4.352 4.350 0.051 0.000 0.407 90 T C 1.428 176.262 174.700 0.222 0.000 0.766 90 T CA 2.114 64.336 62.100 0.203 0.000 2.070 90 T CB -1.793 67.150 68.868 0.126 0.000 1.712 90 T HN 1.614 nan 8.240 nan 0.000 0.692 91 G N 0.459 109.377 108.800 0.196 0.000 2.284 91 G HA2 -0.423 3.567 3.960 0.051 0.000 0.261 91 G HA3 -0.423 3.567 3.960 0.051 0.000 0.261 91 G C 1.000 175.937 174.900 0.061 0.000 0.997 91 G CA 1.125 46.321 45.100 0.160 0.000 0.621 91 G HN 0.668 nan 8.290 nan 0.000 0.534 92 R N 0.313 120.828 120.500 0.026 0.000 2.070 92 R HA 0.117 4.487 4.340 0.051 0.000 0.233 92 R C 2.576 178.808 176.300 -0.114 0.000 1.137 92 R CA 2.033 58.110 56.100 -0.039 0.000 0.945 92 R CB -0.273 30.001 30.300 -0.045 0.000 0.845 92 R HN 0.496 nan 8.270 nan 0.000 0.430 93 K N -1.780 118.526 120.400 -0.158 0.000 2.063 93 K HA 0.066 4.416 4.320 0.051 0.000 0.204 93 K C -0.263 176.039 176.600 -0.498 0.000 1.039 93 K CA 0.815 56.890 56.287 -0.352 0.000 0.957 93 K CB 0.342 32.600 32.500 -0.403 0.000 0.764 93 K HN -0.027 nan 8.250 nan 0.000 0.447 94 Y N -0.402 119.850 120.300 -0.080 0.000 2.633 94 Y HA 0.371 4.943 4.550 0.036 0.000 0.339 94 Y C -0.253 175.632 175.900 -0.025 0.000 1.045 94 Y CA -1.430 56.644 58.100 -0.043 0.000 1.098 94 Y CB 1.213 39.656 38.460 -0.028 0.000 1.296 94 Y HN -0.177 nan 8.280 nan 0.000 0.494 95 I N 1.932 122.603 120.570 0.168 0.000 2.353 95 I HA 0.256 4.457 4.170 0.051 0.000 0.293 95 I C 0.252 176.449 176.117 0.133 0.000 0.992 95 I CA -0.407 60.962 61.300 0.114 0.000 1.268 95 I CB 1.042 39.104 38.000 0.104 0.000 1.387 95 I HN 0.735 nan 8.210 nan 0.000 0.478 96 T N 3.060 117.655 114.554 0.068 0.000 2.950 96 T HA 0.348 4.729 4.350 0.051 0.000 0.288 96 T C 0.988 175.661 174.700 -0.046 0.000 1.035 96 T CA -0.750 61.371 62.100 0.034 0.000 1.028 96 T CB 1.761 70.520 68.868 -0.181 0.000 1.109 96 T HN 0.353 nan 8.240 nan 0.000 0.514 97 L N 0.814 121.839 121.223 -0.330 0.000 2.081 97 L HA -0.012 4.358 4.340 0.051 0.000 0.212 97 L C 2.099 178.954 176.870 -0.025 0.000 1.080 97 L CA 1.935 56.416 54.840 -0.599 0.000 0.754 97 L CB -1.280 40.442 42.059 -0.561 0.000 0.893 97 L HN 0.794 nan 8.230 nan 0.000 0.433 98 E N -0.143 120.170 120.200 0.189 0.000 2.510 98 E HA -0.148 4.233 4.350 0.051 0.000 0.202 98 E C 1.401 178.177 176.600 0.293 0.000 1.072 98 E CA 0.912 57.494 56.400 0.304 0.000 0.883 98 E CB -0.261 29.656 29.700 0.362 0.000 0.818 98 E HN 0.595 nan 8.360 nan 0.000 0.548 99 D N -0.731 119.747 120.400 0.129 0.000 2.392 99 D HA -0.002 4.668 4.640 0.051 0.000 0.206 99 D C 0.398 176.568 176.300 -0.217 0.000 1.046 99 D CA 0.433 54.364 54.000 -0.114 0.000 0.865 99 D CB 0.342 40.985 40.800 -0.262 0.000 0.969 99 D HN 0.209 nan 8.370 nan 0.000 0.509 100 T N -0.747 113.799 114.554 -0.014 0.000 2.913 100 T HA 0.141 4.522 4.350 0.051 0.000 0.287 100 T C 1.476 176.123 174.700 -0.088 0.000 1.008 100 T CA -0.743 61.352 62.100 -0.009 0.000 1.067 100 T CB 1.965 70.862 68.868 0.049 0.000 0.996 100 T HN -0.215 nan 8.240 nan 0.000 0.513 101 L N 2.871 123.862 121.223 -0.387 0.000 2.011 101 L HA -0.067 4.303 4.340 0.051 0.000 0.225 101 L C -0.678 176.057 176.870 -0.226 0.000 1.084 101 L CA 2.469 56.868 54.840 -0.736 0.000 0.791 101 L CB -1.642 40.085 42.059 -0.554 0.000 0.898 101 L HN 0.644 nan 8.230 nan 0.000 0.440 102 P HA -0.061 nan 4.420 nan 0.000 0.217 102 P C 1.670 179.132 177.300 0.270 0.000 1.151 102 P CA 1.878 65.069 63.100 0.151 0.000 0.828 102 P CB -0.390 31.433 31.700 0.205 0.000 0.788 103 G N -0.986 107.983 108.800 0.283 0.000 2.408 103 G HA2 -0.282 3.709 3.960 0.051 0.000 0.217 103 G HA3 -0.282 3.709 3.960 0.051 0.000 0.217 103 G C 1.640 176.797 174.900 0.428 0.000 1.150 103 G CA 0.409 45.784 45.100 0.458 0.000 0.776 103 G HN 0.217 nan 8.290 nan 0.000 0.542 104 Y N 0.819 121.225 120.300 0.176 0.000 2.220 104 Y HA 0.035 4.610 4.550 0.042 0.000 0.291 104 Y C 2.898 178.867 175.900 0.114 0.000 1.129 104 Y CA 1.603 59.817 58.100 0.189 0.000 1.161 104 Y CB -0.064 38.548 38.460 0.253 0.000 0.997 104 Y HN 0.118 nan 8.280 nan 0.000 0.522 105 M N -0.958 118.737 119.600 0.157 0.000 2.117 105 M HA -0.209 4.301 4.480 0.051 0.000 0.262 105 M C 1.397 177.645 176.300 -0.086 0.000 1.065 105 M CA 1.293 56.548 55.300 -0.075 0.000 1.114 105 M CB -0.200 32.204 32.600 -0.326 0.000 1.361 105 M HN 0.239 nan 8.290 nan 0.000 0.408 106 L N -0.462 120.794 121.223 0.054 0.000 2.554 106 L HA 0.135 4.505 4.340 0.051 0.000 0.225 106 L C 0.448 177.544 176.870 0.377 0.000 1.104 106 L CA 0.336 55.214 54.840 0.063 0.000 0.866 106 L CB -1.352 40.647 42.059 -0.100 0.000 1.047 106 L HN 0.222 nan 8.230 nan 0.000 0.468 107 N N 0.565 119.499 118.700 0.389 0.000 2.332 107 N HA -0.120 4.650 4.740 0.051 0.000 0.274 107 N C 0.946 176.579 175.510 0.205 0.000 1.351 107 N CA 1.009 54.263 53.050 0.340 0.000 0.875 107 N CB 0.285 38.877 38.487 0.176 0.000 1.140 107 N HN 0.128 nan 8.380 nan 0.000 0.489 108 S N 0.177 116.009 115.700 0.220 0.000 2.765 108 S HA -0.183 4.318 4.470 0.051 0.000 0.266 108 S C 0.031 174.746 174.600 0.192 0.000 1.302 108 S CA 0.329 58.603 58.200 0.124 0.000 1.274 108 S CB -1.537 61.684 63.200 0.035 0.000 1.559 108 S HN 0.544 nan 8.310 nan 0.000 0.658 109 L N 1.577 122.988 121.223 0.313 0.000 2.418 109 L HA 0.552 4.923 4.340 0.051 0.000 0.265 109 L C 0.303 177.473 176.870 0.501 0.000 1.143 109 L CA -0.513 54.542 54.840 0.358 0.000 0.809 109 L CB 0.866 43.106 42.059 0.302 0.000 1.124 109 L HN 0.013 nan 8.230 nan 0.000 0.456 110 V N 1.472 121.639 119.914 0.422 0.000 2.448 110 V HA 0.475 4.625 4.120 0.051 0.000 0.295 110 V C -0.783 175.595 176.094 0.474 0.000 1.025 110 V CA -0.402 62.098 62.300 0.333 0.000 0.859 110 V CB 1.282 33.218 31.823 0.188 0.000 0.988 110 V HN 0.858 nan 8.190 nan 0.000 0.431 111 W N 4.638 126.021 121.300 0.139 0.000 3.075 111 W HA 0.824 5.513 4.660 0.048 0.000 0.334 111 W C -0.997 175.606 176.519 0.140 0.000 1.243 111 W CA -0.955 56.452 57.345 0.103 0.000 1.170 111 W CB 1.160 30.597 29.460 -0.039 0.000 1.452 111 W HN 0.806 nan 8.180 nan 0.000 0.572 112 c N 0.414 119.208 118.600 0.324 0.000 3.312 112 c HA 0.931 5.532 4.570 0.051 0.000 0.332 112 c C 0.456 174.833 174.090 0.477 0.000 1.340 112 c CA -0.276 56.224 56.329 0.286 0.000 1.265 112 c CB 1.223 43.864 42.510 0.217 0.000 1.563 112 c HN 1.426 nan 8.230 nan 0.000 0.471 113 G N 0.574 109.648 108.800 0.457 0.000 2.537 113 G HA2 0.609 4.600 3.960 0.051 0.000 0.273 113 G HA3 0.609 4.600 3.960 0.051 0.000 0.273 113 G C -0.864 174.112 174.900 0.126 0.000 1.189 113 G CA -0.037 45.246 45.100 0.305 0.000 0.881 113 G HN 1.280 nan 8.290 nan 0.000 0.535 114 Q N -0.940 118.863 119.800 0.005 0.000 2.462 114 Q HA 0.464 4.834 4.340 0.051 0.000 0.285 114 Q C 0.233 176.186 176.000 -0.077 0.000 1.035 114 Q CA -1.072 54.713 55.803 -0.030 0.000 0.799 114 Q CB 1.876 30.587 28.738 -0.045 0.000 1.452 114 Q HN 0.401 nan 8.270 nan 0.000 0.404 115 R N 0.192 120.684 120.500 -0.013 0.000 2.100 115 R HA 0.205 4.576 4.340 0.051 0.000 0.220 115 R C 0.453 176.814 176.300 0.101 0.000 1.091 115 R CA 0.928 57.061 56.100 0.056 0.000 0.986 115 R CB 0.104 30.438 30.300 0.056 0.000 0.888 115 R HN 0.688 nan 8.270 nan 0.000 0.444 116 A N 2.251 125.089 122.820 0.030 0.000 2.425 116 A HA 0.103 4.454 4.320 0.051 0.000 0.249 116 A C 0.011 177.590 177.584 -0.009 0.000 1.084 116 A CA -0.483 51.581 52.037 0.045 0.000 0.781 116 A CB 0.146 19.152 19.000 0.009 0.000 1.019 116 A HN 0.247 nan 8.150 nan 0.000 0.490 117 N N 2.174 120.941 118.700 0.112 0.000 2.151 117 N HA -0.045 4.725 4.740 0.051 0.000 0.265 117 N C -1.647 173.816 175.510 -0.078 0.000 1.254 117 N CA 0.094 53.199 53.050 0.093 0.000 0.823 117 N CB 0.640 39.224 38.487 0.161 0.000 1.061 117 N HN 0.447 nan 8.380 nan 0.000 0.472 118 P HA 0.122 nan 4.420 nan 0.000 0.255 118 P C 0.609 177.739 177.300 -0.283 0.000 1.301 118 P CA 0.376 63.451 63.100 -0.042 0.000 0.817 118 P CB 0.289 31.966 31.700 -0.037 0.000 1.259 119 G N -0.146 108.149 108.800 -0.842 0.000 2.213 119 G HA2 -0.216 3.775 3.960 0.051 0.000 0.236 119 G HA3 -0.216 3.775 3.960 0.051 0.000 0.236 119 G C -0.135 174.501 174.900 -0.440 0.000 0.991 119 G CA 0.063 44.197 45.100 -1.611 0.000 0.629 119 G HN 0.484 nan 8.290 nan 0.000 0.517 120 F N -0.748 119.038 119.950 -0.274 0.000 2.662 120 F HA 0.796 5.353 4.527 0.051 0.000 0.312 120 F C -1.033 174.802 175.800 0.059 0.000 1.113 120 F CA -2.379 55.624 58.000 0.006 0.000 0.951 120 F CB 1.009 40.170 39.000 0.269 0.000 1.344 120 F HN -0.022 nan 8.300 nan 0.000 0.462 121 N N 1.288 120.037 118.700 0.082 0.000 2.444 121 N HA 0.226 4.997 4.740 0.051 0.000 0.262 121 N C -0.377 175.138 175.510 0.008 0.000 0.974 121 N CA -0.096 52.931 53.050 -0.038 0.000 0.933 121 N CB 1.481 39.984 38.487 0.026 0.000 1.137 121 N HN 0.923 nan 8.380 nan 0.000 0.498 122 E N 1.940 122.085 120.200 -0.092 0.000 2.474 122 E HA 0.068 4.448 4.350 0.051 0.000 0.195 122 E C 0.683 177.296 176.600 0.022 0.000 1.039 122 E CA 0.290 56.695 56.400 0.008 0.000 0.881 122 E CB 0.728 30.414 29.700 -0.024 0.000 0.970 122 E HN 0.536 nan 8.360 nan 0.000 0.486 123 K N 0.003 120.400 120.400 -0.005 0.000 2.121 123 K HA 0.110 4.460 4.320 0.051 0.000 0.203 123 K C 0.447 177.048 176.600 0.002 0.000 1.041 123 K CA 0.471 56.756 56.287 -0.003 0.000 0.969 123 K CB 0.933 33.422 32.500 -0.019 0.000 0.799 123 K HN -0.100 nan 8.250 nan 0.000 0.456 124 V N -0.040 119.870 119.914 -0.007 0.000 3.087 124 V HA 0.371 4.522 4.120 0.051 0.000 0.306 124 V C -1.886 174.176 176.094 -0.053 0.000 1.187 124 V CA -0.873 61.409 62.300 -0.029 0.000 0.999 124 V CB 1.923 33.720 31.823 -0.044 0.000 1.049 124 V HN 0.200 nan 8.190 nan 0.000 0.431 125 c N 6.273 124.807 118.600 -0.110 0.000 2.563 125 c HA 0.718 5.318 4.570 0.051 0.000 0.314 125 c C -2.454 171.422 174.090 -0.357 0.000 1.199 125 c CA -0.932 55.246 56.329 -0.253 0.000 1.564 125 c CB 1.902 44.214 42.510 -0.330 0.000 2.173 125 c HN 0.859 nan 8.230 nan 0.000 0.485 126 P HA 0.086 nan 4.420 nan 0.000 0.271 126 P C 0.535 177.558 177.300 -0.461 0.000 1.233 126 P CA 0.262 63.145 63.100 -0.362 0.000 0.789 126 P CB 0.647 32.173 31.700 -0.289 0.000 0.951 127 D N -0.087 120.181 120.400 -0.220 0.000 2.158 127 D HA -0.188 4.483 4.640 0.051 0.000 0.197 127 D C 0.620 176.887 176.300 -0.054 0.000 0.995 127 D CA 1.363 55.293 54.000 -0.117 0.000 0.846 127 D CB -0.071 40.727 40.800 -0.004 0.000 0.941 127 D HN 0.499 nan 8.370 nan 0.000 0.456 128 F N -1.397 118.552 119.950 -0.002 0.000 2.518 128 F HA -0.343 4.214 4.527 0.050 0.000 0.648 128 F C 1.532 177.348 175.800 0.027 0.000 0.494 128 F CA 1.115 59.119 58.000 0.007 0.000 0.962 128 F CB -1.120 37.878 39.000 -0.004 0.000 1.777 128 F HN 0.029 nan 8.300 nan 0.000 0.262 129 K N 1.169 121.682 120.400 0.190 0.000 2.589 129 K HA 0.033 4.383 4.320 0.051 0.000 0.192 129 K C 1.100 177.755 176.600 0.091 0.000 1.029 129 K CA 1.462 57.826 56.287 0.127 0.000 1.031 129 K CB -0.240 32.317 32.500 0.096 0.000 0.821 129 K HN 0.483 nan 8.250 nan 0.000 0.502 130 T N -1.901 112.706 114.554 0.087 0.000 3.060 130 T HA 0.168 4.549 4.350 0.051 0.000 0.249 130 T C 0.329 175.077 174.700 0.080 0.000 1.079 130 T CA -0.520 61.616 62.100 0.060 0.000 1.013 130 T CB -0.265 68.617 68.868 0.023 0.000 0.975 130 T HN 0.306 nan 8.240 nan 0.000 0.518 131 c N 2.860 121.538 118.600 0.130 0.000 2.382 131 c HA 0.628 5.228 4.570 0.051 0.000 0.363 131 c C -2.026 172.125 174.090 0.101 0.000 1.213 131 c CA -1.472 54.938 56.329 0.134 0.000 2.363 131 c CB 1.133 43.773 42.510 0.217 0.000 2.397 131 c HN 0.413 nan 8.230 nan 0.000 0.573 132 P HA -0.020 nan 4.420 nan 0.000 0.267 132 P C 0.823 178.165 177.300 0.070 0.000 1.201 132 P CA 0.304 63.441 63.100 0.063 0.000 0.775 132 P CB 0.345 32.076 31.700 0.051 0.000 0.854 133 V N 1.826 121.776 119.914 0.059 0.000 2.287 133 V HA -0.280 3.870 4.120 0.051 0.000 0.248 133 V C 2.364 178.500 176.094 0.071 0.000 1.053 133 V CA 2.382 64.722 62.300 0.066 0.000 1.027 133 V CB -1.051 30.799 31.823 0.045 0.000 0.646 133 V HN 0.702 nan 8.190 nan 0.000 0.447 134 Q N 0.527 120.363 119.800 0.060 0.000 2.181 134 Q HA -0.161 4.209 4.340 0.051 0.000 0.205 134 Q C 2.039 178.075 176.000 0.061 0.000 0.980 134 Q CA 2.374 58.215 55.803 0.063 0.000 0.862 134 Q CB -0.861 27.907 28.738 0.051 0.000 0.905 134 Q HN 0.628 nan 8.270 nan 0.000 0.429 135 A N 1.917 124.769 122.820 0.054 0.000 1.826 135 A HA -0.098 4.252 4.320 0.051 0.000 0.214 135 A C 2.288 179.857 177.584 -0.026 0.000 1.212 135 A CA 1.215 53.272 52.037 0.035 0.000 0.605 135 A CB -0.650 18.390 19.000 0.067 0.000 0.861 135 A HN 0.345 nan 8.150 nan 0.000 0.447 136 R N -0.167 120.337 120.500 0.008 0.000 2.234 136 R HA -0.242 4.129 4.340 0.051 0.000 0.262 136 R C 1.054 177.343 176.300 -0.018 0.000 1.150 136 R CA 2.192 58.280 56.100 -0.021 0.000 0.981 136 R CB -0.330 30.034 30.300 0.107 0.000 0.899 136 R HN 0.727 nan 8.270 nan 0.000 0.458 137 E N -1.145 119.102 120.200 0.077 0.000 2.630 137 E HA 0.083 4.464 4.350 0.051 0.000 0.218 137 E C 1.052 177.711 176.600 0.099 0.000 0.977 137 E CA -0.170 56.333 56.400 0.171 0.000 1.038 137 E CB 0.747 30.558 29.700 0.184 0.000 1.051 137 E HN 0.101 nan 8.360 nan 0.000 0.487 138 S N 0.880 116.640 115.700 0.100 0.000 2.401 138 S HA -0.267 4.233 4.470 0.051 0.000 0.236 138 S C 1.552 176.313 174.600 0.270 0.000 1.058 138 S CA 1.801 60.119 58.200 0.196 0.000 1.151 138 S CB -0.202 63.159 63.200 0.268 0.000 1.049 138 S HN 0.449 nan 8.310 nan 0.000 0.432 139 F N -0.237 119.754 119.950 0.068 0.000 2.094 139 F HA 0.075 4.631 4.527 0.048 0.000 0.291 139 F C 1.893 177.583 175.800 -0.183 0.000 1.109 139 F CA 1.518 59.390 58.000 -0.213 0.000 1.221 139 F CB -0.682 37.974 39.000 -0.574 0.000 1.014 139 F HN 0.326 nan 8.300 nan 0.000 0.473 140 W N 0.470 121.864 121.300 0.157 0.000 2.436 140 W HA 0.061 4.753 4.660 0.053 0.000 0.284 140 W C 2.601 179.108 176.519 -0.020 0.000 1.225 140 W CA 1.070 58.454 57.345 0.065 0.000 1.271 140 W CB -1.081 28.458 29.460 0.131 0.000 1.114 140 W HN 0.158 nan 8.180 nan 0.000 0.559 141 G N 0.391 109.211 108.800 0.033 0.000 2.459 141 G HA2 -0.336 3.655 3.960 0.051 0.000 0.217 141 G HA3 -0.336 3.655 3.960 0.051 0.000 0.217 141 G C 1.407 175.848 174.900 -0.764 0.000 1.183 141 G CA 1.453 45.959 45.100 -0.990 0.000 0.776 141 G HN 0.106 nan 8.290 nan 0.000 0.552 142 M N 1.755 121.048 119.600 -0.512 0.000 2.159 142 M HA 0.189 4.699 4.480 0.051 0.000 0.263 142 M C 2.614 178.350 176.300 -0.940 0.000 1.063 142 M CA 1.314 56.305 55.300 -0.514 0.000 1.110 142 M CB -0.671 31.781 32.600 -0.246 0.000 1.374 142 M HN 0.248 nan 8.290 nan 0.000 0.411 143 A N -1.129 121.019 122.820 -1.120 0.000 1.883 143 A HA -0.160 4.190 4.320 0.051 0.000 0.217 143 A C 2.287 179.636 177.584 -0.392 0.000 1.186 143 A CA 2.363 53.735 52.037 -1.107 0.000 0.624 143 A CB -1.192 17.414 19.000 -0.657 0.000 0.822 143 A HN 0.581 nan 8.150 nan 0.000 0.444 144 S N 0.195 115.816 115.700 -0.132 0.000 2.402 144 S HA -0.096 4.405 4.470 0.051 0.000 0.229 144 S C 2.251 176.931 174.600 0.135 0.000 1.021 144 S CA 1.286 59.569 58.200 0.138 0.000 0.974 144 S CB -0.276 63.083 63.200 0.266 0.000 0.800 144 S HN 0.666 nan 8.310 nan 0.000 0.484 145 S N 1.444 117.127 115.700 -0.029 0.000 2.356 145 S HA -0.094 4.406 4.470 0.051 0.000 0.223 145 S C 2.138 176.752 174.600 0.024 0.000 1.032 145 S CA 1.205 59.409 58.200 0.006 0.000 1.005 145 S CB -0.544 62.625 63.200 -0.051 0.000 0.867 145 S HN 0.471 nan 8.310 nan 0.000 0.449 146 S N -0.038 115.604 115.700 -0.096 0.000 2.368 146 S HA -0.100 4.400 4.470 0.051 0.000 0.225 146 S C 1.673 176.349 174.600 0.126 0.000 1.030 146 S CA 1.047 59.224 58.200 -0.040 0.000 0.999 146 S CB -0.452 62.649 63.200 -0.166 0.000 0.844 146 S HN 0.590 nan 8.310 nan 0.000 0.459 147 Y N 2.173 122.474 120.300 0.002 0.000 2.089 147 Y HA -0.098 4.481 4.550 0.050 0.000 0.282 147 Y C 2.415 178.415 175.900 0.167 0.000 1.139 147 Y CA 1.417 59.569 58.100 0.086 0.000 1.123 147 Y CB -1.133 37.398 38.460 0.117 0.000 0.980 147 Y HN 0.235 nan 8.280 nan 0.000 0.493 148 A N -0.942 122.009 122.820 0.218 0.000 1.978 148 A HA -0.271 4.079 4.320 0.051 0.000 0.220 148 A C 2.088 179.718 177.584 0.078 0.000 1.170 148 A CA 2.019 54.157 52.037 0.168 0.000 0.636 148 A CB -1.337 17.732 19.000 0.115 0.000 0.810 148 A HN 0.779 nan 8.150 nan 0.000 0.448 149 H N -0.038 119.039 119.070 0.012 0.000 2.389 149 H HA 0.025 4.611 4.556 0.050 0.000 0.299 149 H C 1.542 176.866 175.328 -0.007 0.000 1.081 149 H CA 1.670 57.720 56.048 0.004 0.000 1.345 149 H CB 0.056 29.821 29.762 0.006 0.000 1.393 149 H HN 0.408 nan 8.280 nan 0.000 0.520 150 S N 0.322 116.072 115.700 0.082 0.000 2.671 150 S HA 0.337 4.838 4.470 0.051 0.000 0.220 150 S C 0.477 175.032 174.600 -0.076 0.000 0.951 150 S CA 0.154 58.363 58.200 0.016 0.000 0.932 150 S CB 0.096 63.332 63.200 0.060 0.000 0.777 150 S HN 0.565 nan 8.310 nan 0.000 0.508 151 A N 2.131 124.878 122.820 -0.121 0.000 2.363 151 A HA 0.487 4.838 4.320 0.051 0.000 0.270 151 A C 0.252 177.771 177.584 -0.110 0.000 1.121 151 A CA -0.339 51.612 52.037 -0.144 0.000 0.800 151 A CB 0.450 19.366 19.000 -0.140 0.000 1.052 151 A HN 0.401 nan 8.150 nan 0.000 0.493 152 E N 0.976 121.118 120.200 -0.097 0.000 2.288 152 E HA 0.582 4.962 4.350 0.051 0.000 0.268 152 E C 0.446 176.998 176.600 -0.080 0.000 0.885 152 E CA -0.264 56.087 56.400 -0.081 0.000 0.767 152 E CB 1.916 31.583 29.700 -0.056 0.000 1.220 152 E HN 1.411 nan 8.360 nan 0.000 0.427 153 G N 2.430 111.180 108.800 -0.083 0.000 2.509 153 G HA2 -0.274 3.717 3.960 0.051 0.000 0.256 153 G HA3 -0.274 3.717 3.960 0.051 0.000 0.256 153 G C -0.452 174.392 174.900 -0.093 0.000 1.152 153 G CA -0.316 44.742 45.100 -0.071 0.000 0.951 153 G HN 0.566 nan 8.290 nan 0.000 0.559 154 E N 0.075 120.242 120.200 -0.056 0.000 2.301 154 E HA 0.501 4.882 4.350 0.051 0.000 0.275 154 E C 0.327 176.915 176.600 -0.021 0.000 1.030 154 E CA -0.035 56.339 56.400 -0.042 0.000 0.852 154 E CB 1.891 31.589 29.700 -0.003 0.000 1.060 154 E HN 1.121 nan 8.360 nan 0.000 0.401 155 V N -0.154 119.757 119.914 -0.006 0.000 2.914 155 V HA 0.697 4.848 4.120 0.051 0.000 0.314 155 V C -0.399 175.763 176.094 0.115 0.000 1.084 155 V CA -0.569 61.769 62.300 0.064 0.000 0.963 155 V CB 2.137 34.057 31.823 0.161 0.000 1.025 155 V HN 0.562 nan 8.190 nan 0.000 0.432 156 T N 3.436 118.063 114.554 0.120 0.000 2.863 156 T HA 0.635 5.016 4.350 0.051 0.000 0.285 156 T C -1.724 173.099 174.700 0.206 0.000 1.009 156 T CA -0.151 61.996 62.100 0.077 0.000 0.989 156 T CB 1.437 70.241 68.868 -0.106 0.000 1.004 156 T HN 0.896 nan 8.240 nan 0.000 0.455 157 Y N 2.914 123.207 120.300 -0.011 0.000 2.346 157 Y HA 0.659 5.238 4.550 0.049 0.000 0.332 157 Y C -1.047 174.786 175.900 -0.112 0.000 0.985 157 Y CA -1.836 56.249 58.100 -0.025 0.000 1.112 157 Y CB 1.513 39.876 38.460 -0.162 0.000 1.170 157 Y HN 0.673 nan 8.280 nan 0.000 0.447 158 M N 8.282 127.770 119.600 -0.186 0.000 2.268 158 M HA 0.718 5.228 4.480 0.051 0.000 0.344 158 M C -1.449 174.556 176.300 -0.491 0.000 1.106 158 M CA -0.721 54.384 55.300 -0.325 0.000 1.010 158 M CB 0.757 33.262 32.600 -0.158 0.000 1.649 158 M HN 0.514 nan 8.290 nan 0.000 0.443 159 V N 0.631 120.252 119.914 -0.489 0.000 3.126 159 V HA 0.698 4.849 4.120 0.051 0.000 0.314 159 V C -1.293 174.668 176.094 -0.221 0.000 1.138 159 V CA -0.886 61.169 62.300 -0.409 0.000 1.034 159 V CB 1.963 33.479 31.823 -0.511 0.000 1.075 159 V HN 0.796 nan 8.190 nan 0.000 0.442 160 D N 0.793 121.115 120.400 -0.131 0.000 2.414 160 D HA 0.561 5.232 4.640 0.051 0.000 0.232 160 D C 0.669 176.923 176.300 -0.077 0.000 1.070 160 D CA 0.191 54.140 54.000 -0.084 0.000 0.839 160 D CB 1.386 42.178 40.800 -0.013 0.000 1.079 160 D HN 0.935 nan 8.370 nan 0.000 0.521 161 G N 1.912 110.640 108.800 -0.120 0.000 3.434 161 G HA2 0.065 4.055 3.960 0.051 0.000 0.258 161 G HA3 0.065 4.055 3.960 0.051 0.000 0.258 161 G C 0.553 175.501 174.900 0.081 0.000 1.128 161 G CA -0.340 44.721 45.100 -0.065 0.000 0.792 161 G HN 0.390 nan 8.290 nan 0.000 0.539 162 S N 0.499 116.235 115.700 0.059 0.000 2.624 162 S HA 0.247 4.747 4.470 0.051 0.000 0.246 162 S C -0.130 174.499 174.600 0.047 0.000 1.072 162 S CA -0.535 57.713 58.200 0.079 0.000 1.045 162 S CB 0.056 63.301 63.200 0.075 0.000 0.851 162 S HN 0.295 nan 8.310 nan 0.000 0.480 163 N N 2.406 121.130 118.700 0.040 0.000 2.524 163 N HA 0.324 5.095 4.740 0.051 0.000 0.261 163 N C -2.007 173.522 175.510 0.031 0.000 0.998 163 N CA -1.942 51.128 53.050 0.033 0.000 0.915 163 N CB 1.951 40.458 38.487 0.032 0.000 1.187 163 N HN -0.018 nan 8.380 nan 0.000 0.507 164 P HA -0.150 nan 4.420 nan 0.000 0.215 164 P C 0.678 177.991 177.300 0.022 0.000 1.157 164 P CA 1.492 64.607 63.100 0.024 0.000 0.868 164 P CB 0.780 32.492 31.700 0.020 0.000 0.788 165 K N -0.564 119.850 120.400 0.022 0.000 2.007 165 K HA 0.046 4.396 4.320 0.051 0.000 0.206 165 K C 0.688 177.301 176.600 0.022 0.000 1.047 165 K CA 0.713 57.012 56.287 0.021 0.000 0.937 165 K CB -0.290 32.223 32.500 0.022 0.000 0.718 165 K HN -0.026 nan 8.250 nan 0.000 0.438 166 V N 4.066 123.997 119.914 0.027 0.000 2.333 166 V HA 0.184 4.334 4.120 0.051 0.000 0.274 166 V C -2.378 173.732 176.094 0.028 0.000 1.028 166 V CA -2.107 60.210 62.300 0.028 0.000 0.851 166 V CB 0.924 32.771 31.823 0.039 0.000 1.000 166 V HN 0.062 nan 8.190 nan 0.000 0.456 167 P HA 0.190 nan 4.420 nan 0.000 0.272 167 P C 0.765 178.090 177.300 0.042 0.000 1.230 167 P CA -0.105 63.013 63.100 0.031 0.000 0.788 167 P CB 0.879 32.593 31.700 0.024 0.000 0.949 168 A N 1.783 124.635 122.820 0.053 0.000 1.892 168 A HA -0.173 4.178 4.320 0.051 0.000 0.218 168 A C 0.677 178.349 177.584 0.146 0.000 1.188 168 A CA 1.728 53.794 52.037 0.049 0.000 0.631 168 A CB -1.224 17.791 19.000 0.026 0.000 0.822 168 A HN 0.644 nan 8.150 nan 0.000 0.447 169 Y N -0.392 119.952 120.300 0.073 0.000 2.409 169 Y HA 0.655 5.235 4.550 0.049 0.000 0.343 169 Y C -0.442 175.532 175.900 0.124 0.000 0.973 169 Y CA -1.483 56.707 58.100 0.150 0.000 1.064 169 Y CB 1.227 39.803 38.460 0.193 0.000 1.207 169 Y HN 0.215 nan 8.280 nan 0.000 0.452 170 R N 5.880 125.882 120.500 -0.831 0.000 2.564 170 R HA 0.300 4.671 4.340 0.051 0.000 0.284 170 R C -2.603 173.228 176.300 -0.782 0.000 1.031 170 R CA -1.917 53.802 56.100 -0.636 0.000 0.904 170 R CB 2.019 32.186 30.300 -0.221 0.000 1.199 170 R HN 0.394 nan 8.270 nan 0.000 0.443 171 P HA -0.065 nan 4.420 nan 0.000 0.242 171 P C -0.204 176.969 177.300 -0.211 0.000 1.197 171 P CA 0.831 63.735 63.100 -0.326 0.000 0.765 171 P CB 0.263 31.869 31.700 -0.156 0.000 0.936 172 D N -1.799 118.490 120.400 -0.186 0.000 2.462 172 D HA 0.038 4.709 4.640 0.051 0.000 0.221 172 D C 0.111 176.365 176.300 -0.078 0.000 1.173 172 D CA -0.024 53.887 54.000 -0.149 0.000 0.831 172 D CB 0.068 40.802 40.800 -0.111 0.000 1.001 172 D HN 0.101 nan 8.370 nan 0.000 0.499 173 S N -0.352 115.330 115.700 -0.030 0.000 2.600 173 S HA 0.127 4.628 4.470 0.051 0.000 0.265 173 S C 1.015 175.698 174.600 0.139 0.000 1.325 173 S CA -0.602 57.670 58.200 0.120 0.000 1.002 173 S CB 0.639 63.943 63.200 0.172 0.000 0.921 173 S HN -0.066 nan 8.310 nan 0.000 0.554 174 F N 0.355 120.353 119.950 0.081 0.000 2.120 174 F HA -0.043 4.516 4.527 0.054 0.000 0.300 174 F C 1.963 177.823 175.800 0.100 0.000 1.095 174 F CA 1.423 59.521 58.000 0.163 0.000 1.249 174 F CB -0.842 38.248 39.000 0.150 0.000 0.995 174 F HN 0.744 nan 8.300 nan 0.000 0.480 175 F N 0.741 120.747 119.950 0.093 0.000 2.063 175 F HA -0.203 4.355 4.527 0.052 0.000 0.298 175 F C 2.423 178.145 175.800 -0.130 0.000 1.109 175 F CA 2.077 60.003 58.000 -0.124 0.000 1.212 175 F CB -1.026 37.831 39.000 -0.238 0.000 0.973 175 F HN -0.071 nan 8.300 nan 0.000 0.480 176 G N -1.014 107.794 108.800 0.013 0.000 2.572 176 G HA2 -0.136 3.855 3.960 0.051 0.000 0.216 176 G HA3 -0.136 3.855 3.960 0.051 0.000 0.216 176 G C 1.652 176.412 174.900 -0.232 0.000 1.133 176 G CA 0.484 45.558 45.100 -0.044 0.000 0.791 176 G HN 0.350 nan 8.290 nan 0.000 0.538 177 K N -1.306 118.888 120.400 -0.343 0.000 2.141 177 K HA 0.174 4.525 4.320 0.051 0.000 0.202 177 K C 1.523 177.668 176.600 -0.757 0.000 1.045 177 K CA 0.639 56.547 56.287 -0.630 0.000 0.971 177 K CB 0.150 32.092 32.500 -0.930 0.000 0.795 177 K HN 0.392 nan 8.250 nan 0.000 0.459 178 Y N -0.377 119.780 120.300 -0.239 0.000 2.526 178 Y HA 0.221 4.801 4.550 0.050 0.000 0.265 178 Y C 1.597 177.373 175.900 -0.206 0.000 1.092 178 Y CA -0.226 57.758 58.100 -0.193 0.000 1.277 178 Y CB 0.466 38.836 38.460 -0.150 0.000 1.228 178 Y HN -0.018 nan 8.280 nan 0.000 0.507 179 E N 0.384 120.474 120.200 -0.183 0.000 2.022 179 E HA -0.103 4.277 4.350 0.051 0.000 0.190 179 E C 1.822 178.017 176.600 -0.675 0.000 0.973 179 E CA 0.939 57.082 56.400 -0.428 0.000 0.816 179 E CB -0.286 29.090 29.700 -0.541 0.000 0.781 179 E HN 0.153 nan 8.360 nan 0.000 0.456 180 L N 2.175 122.755 121.223 -1.072 0.000 1.971 180 L HA -0.123 4.248 4.340 0.051 0.000 0.215 180 L C -1.105 175.554 176.870 -0.351 0.000 1.072 180 L CA 2.086 56.439 54.840 -0.813 0.000 0.758 180 L CB -1.155 40.361 42.059 -0.906 0.000 0.889 180 L HN 0.091 nan 8.230 nan 0.000 0.433 181 P HA -0.085 nan 4.420 nan 0.000 0.236 181 P C 0.364 177.611 177.300 -0.089 0.000 1.172 181 P CA 1.117 64.122 63.100 -0.157 0.000 0.759 181 P CB -0.184 31.424 31.700 -0.153 0.000 0.843 182 N N -0.849 117.799 118.700 -0.086 0.000 2.250 182 N HA 0.113 4.884 4.740 0.051 0.000 0.190 182 N C 0.704 176.228 175.510 0.023 0.000 1.116 182 N CA -0.060 52.997 53.050 0.012 0.000 0.881 182 N CB 0.106 38.624 38.487 0.052 0.000 1.006 182 N HN 0.208 nan 8.380 nan 0.000 0.491 183 L N 1.917 123.138 121.223 -0.004 0.000 2.559 183 L HA -0.021 4.350 4.340 0.051 0.000 0.282 183 L C 1.263 178.199 176.870 0.109 0.000 1.232 183 L CA 0.315 55.185 54.840 0.050 0.000 0.885 183 L CB 0.079 42.222 42.059 0.140 0.000 1.131 183 L HN 0.140 nan 8.230 nan 0.000 0.498 184 T N -1.467 113.103 114.554 0.028 0.000 2.910 184 T HA 0.192 4.572 4.350 0.051 0.000 0.279 184 T C 1.014 175.810 174.700 0.160 0.000 0.989 184 T CA -0.500 61.616 62.100 0.027 0.000 0.968 184 T CB 1.007 69.784 68.868 -0.151 0.000 1.135 184 T HN 0.642 nan 8.240 nan 0.000 0.562 185 N N 0.038 118.811 118.700 0.121 0.000 2.519 185 N HA -0.098 4.672 4.740 0.051 0.000 0.186 185 N C 1.120 176.706 175.510 0.126 0.000 1.062 185 N CA 0.777 53.930 53.050 0.171 0.000 0.910 185 N CB -0.502 38.038 38.487 0.088 0.000 0.958 185 N HN 0.629 nan 8.380 nan 0.000 0.445 186 K N -0.274 120.152 120.400 0.043 0.000 2.365 186 K HA 0.147 4.498 4.320 0.051 0.000 0.199 186 K C -0.138 176.434 176.600 -0.046 0.000 1.045 186 K CA 0.122 56.405 56.287 -0.006 0.000 0.962 186 K CB 0.269 32.746 32.500 -0.039 0.000 0.759 186 K HN 0.035 nan 8.250 nan 0.000 0.469 187 V N 1.246 121.101 119.914 -0.098 0.000 2.546 187 V HA 0.025 4.175 4.120 0.051 0.000 0.284 187 V C 1.207 177.087 176.094 -0.357 0.000 1.050 187 V CA 0.188 62.294 62.300 -0.323 0.000 0.981 187 V CB 1.496 32.929 31.823 -0.650 0.000 0.990 187 V HN 0.384 nan 8.190 nan 0.000 0.474 188 T N 1.627 116.025 114.554 -0.261 0.000 2.971 188 T HA 0.315 4.695 4.350 0.051 0.000 0.252 188 T C 0.538 175.200 174.700 -0.064 0.000 1.022 188 T CA -0.112 61.941 62.100 -0.079 0.000 0.980 188 T CB 0.377 69.236 68.868 -0.014 0.000 1.044 188 T HN 0.579 nan 8.240 nan 0.000 0.501 189 R N -0.303 120.084 120.500 -0.190 0.000 2.728 189 R HA 0.559 4.930 4.340 0.051 0.000 0.274 189 R C -2.581 173.673 176.300 -0.076 0.000 1.032 189 R CA -0.623 55.449 56.100 -0.047 0.000 0.866 189 R CB 1.697 31.998 30.300 0.002 0.000 1.263 189 R HN 0.048 nan 8.270 nan 0.000 0.475 190 V N 3.054 122.972 119.914 0.006 0.000 2.462 190 V HA 0.356 4.506 4.120 0.051 0.000 0.288 190 V C -0.790 175.234 176.094 -0.117 0.000 1.020 190 V CA -0.865 61.443 62.300 0.013 0.000 0.857 190 V CB 1.557 33.464 31.823 0.141 0.000 1.013 190 V HN 0.622 nan 8.190 nan 0.000 0.431 191 K N 3.602 123.956 120.400 -0.076 0.000 2.258 191 K HA 0.655 5.005 4.320 0.051 0.000 0.284 191 K C -0.684 175.832 176.600 -0.140 0.000 1.051 191 K CA -0.434 55.769 56.287 -0.139 0.000 0.923 191 K CB 1.974 34.449 32.500 -0.041 0.000 1.046 191 K HN 0.417 nan 8.250 nan 0.000 0.474 192 V N 5.036 124.797 119.914 -0.255 0.000 2.483 192 V HA 0.413 4.564 4.120 0.051 0.000 0.295 192 V C -0.113 175.861 176.094 -0.200 0.000 1.035 192 V CA -0.818 61.364 62.300 -0.197 0.000 0.896 192 V CB 1.448 33.147 31.823 -0.207 0.000 0.986 192 V HN 0.636 nan 8.190 nan 0.000 0.447 193 I N 4.436 124.871 120.570 -0.226 0.000 2.410 193 I HA 0.392 4.592 4.170 0.051 0.000 0.286 193 I C -0.666 175.283 176.117 -0.281 0.000 1.009 193 I CA -0.683 60.473 61.300 -0.240 0.000 1.111 193 I CB 1.986 39.826 38.000 -0.266 0.000 1.262 193 I HN 0.256 nan 8.210 nan 0.000 0.443 194 V N 7.358 127.110 119.914 -0.270 0.000 2.350 194 V HA 0.275 4.426 4.120 0.051 0.000 0.276 194 V C 0.023 175.871 176.094 -0.410 0.000 1.028 194 V CA -0.515 61.582 62.300 -0.339 0.000 0.860 194 V CB 1.599 33.220 31.823 -0.337 0.000 0.990 194 V HN 0.471 nan 8.190 nan 0.000 0.453 195 L N 5.443 126.454 121.223 -0.353 0.000 2.331 195 L HA 0.418 4.788 4.340 0.051 0.000 0.278 195 L C -0.109 176.578 176.870 -0.305 0.000 1.106 195 L CA 0.168 54.840 54.840 -0.279 0.000 0.824 195 L CB 0.445 42.393 42.059 -0.185 0.000 1.142 195 L HN 0.643 nan 8.230 nan 0.000 0.443 196 H N 4.686 123.712 119.070 -0.073 0.000 2.632 196 H HA 0.353 4.940 4.556 0.051 0.000 0.258 196 H C -0.406 174.895 175.328 -0.045 0.000 1.278 196 H CA -0.787 55.230 56.048 -0.052 0.000 1.352 196 H CB 0.438 30.170 29.762 -0.050 0.000 1.418 196 H HN 0.532 nan 8.280 nan 0.000 0.513 197 R N 2.037 122.580 120.500 0.071 0.000 2.644 197 R HA -0.024 4.347 4.340 0.051 0.000 0.265 197 R C -0.166 176.155 176.300 0.035 0.000 0.985 197 R CA 0.074 56.195 56.100 0.036 0.000 1.097 197 R CB 0.487 30.803 30.300 0.027 0.000 0.931 197 R HN 0.434 nan 8.270 nan 0.000 0.419 198 L N 1.192 122.426 121.223 0.018 0.000 2.452 198 L HA 0.126 4.496 4.340 0.051 0.000 0.267 198 L C 1.733 178.608 176.870 0.008 0.000 1.188 198 L CA 0.717 55.563 54.840 0.010 0.000 0.821 198 L CB 0.502 42.565 42.059 0.007 0.000 1.102 198 L HN 0.981 nan 8.230 nan 0.000 0.470 199 G N 0.820 109.621 108.800 0.002 0.000 2.302 199 G HA2 -0.277 3.713 3.960 0.051 0.000 0.263 199 G HA3 -0.277 3.713 3.960 0.051 0.000 0.263 199 G C 0.218 175.118 174.900 0.001 0.000 0.995 199 G CA 0.255 45.356 45.100 0.001 0.000 0.622 199 G HN 0.657 nan 8.290 nan 0.000 0.538 200 E N 0.203 120.406 120.200 0.005 0.000 2.195 200 E HA 0.471 4.852 4.350 0.051 0.000 0.271 200 E C 0.188 176.790 176.600 0.003 0.000 0.923 200 E CA -0.902 55.503 56.400 0.008 0.000 0.790 200 E CB 1.369 31.079 29.700 0.017 0.000 1.155 200 E HN 0.225 nan 8.360 nan 0.000 0.402 201 K N 2.796 123.197 120.400 0.001 0.000 2.550 201 K HA -0.039 4.312 4.320 0.051 0.000 0.280 201 K C -0.288 176.310 176.600 -0.002 0.000 0.987 201 K CA 0.268 56.550 56.287 -0.008 0.000 1.048 201 K CB 0.345 32.844 32.500 -0.001 0.000 0.879 201 K HN 0.475 nan 8.250 nan 0.000 0.491 202 I N 6.519 127.064 120.570 -0.042 0.000 2.441 202 I HA -0.049 4.152 4.170 0.051 0.000 0.287 202 I C 1.109 177.229 176.117 0.004 0.000 1.049 202 I CA -0.341 60.920 61.300 -0.064 0.000 1.381 202 I CB 0.792 38.630 38.000 -0.271 0.000 1.409 202 I HN 0.627 nan 8.210 nan 0.000 0.523 203 I N 3.387 124.006 120.570 0.081 0.000 3.534 203 I HA 0.199 4.399 4.170 0.051 0.000 0.251 203 I C 0.832 177.002 176.117 0.089 0.000 1.136 203 I CA 0.486 61.826 61.300 0.067 0.000 1.475 203 I CB -0.535 37.500 38.000 0.058 0.000 1.526 203 I HN 0.438 nan 8.210 nan 0.000 0.454 204 E N 2.632 122.909 120.200 0.129 0.000 2.248 204 E HA 0.535 4.915 4.350 0.051 0.000 0.272 204 E C -0.666 176.044 176.600 0.182 0.000 1.008 204 E CA -0.269 56.199 56.400 0.114 0.000 0.856 204 E CB 2.350 32.092 29.700 0.068 0.000 1.120 204 E HN 0.214 nan 8.360 nan 0.000 0.397 205 K N 0.254 120.728 120.400 0.124 0.000 2.536 205 K HA 0.375 4.726 4.320 0.051 0.000 0.269 205 K C -0.886 175.769 176.600 0.090 0.000 0.965 205 K CA -0.776 55.589 56.287 0.130 0.000 0.860 205 K CB 1.641 34.200 32.500 0.098 0.000 1.423 205 K HN 0.480 nan 8.250 nan 0.000 0.438 206 c N 0.967 119.620 118.600 0.088 0.000 2.634 206 c HA 0.260 4.860 4.570 0.051 0.000 0.417 206 c C 1.679 175.821 174.090 0.087 0.000 1.334 206 c CA 1.418 57.807 56.329 0.100 0.000 1.829 206 c CB -0.798 41.774 42.510 0.103 0.000 2.665 206 c HN 1.098 nan 8.230 nan 0.000 0.614 207 G N 1.367 110.221 108.800 0.089 0.000 2.155 207 G HA2 0.151 4.141 3.960 0.051 0.000 0.257 207 G HA3 0.151 4.141 3.960 0.051 0.000 0.257 207 G C -0.073 174.848 174.900 0.035 0.000 0.983 207 G CA 0.449 45.578 45.100 0.049 0.000 0.676 207 G HN 1.721 nan 8.290 nan 0.000 0.528 208 A N -1.699 121.148 122.820 0.046 0.000 2.587 208 A HA 1.046 5.396 4.320 0.051 0.000 0.293 208 A C 1.336 178.950 177.584 0.051 0.000 1.087 208 A CA 1.111 53.172 52.037 0.040 0.000 0.692 208 A CB 0.814 19.837 19.000 0.038 0.000 1.291 208 A HN 2.199 nan 8.150 nan 0.000 0.407 209 G N 0.774 109.601 108.800 0.045 0.000 2.582 209 G HA2 -0.162 3.828 3.960 0.051 0.000 0.300 209 G HA3 -0.162 3.828 3.960 0.051 0.000 0.300 209 G C 1.425 176.370 174.900 0.076 0.000 1.300 209 G CA 1.591 46.724 45.100 0.054 0.000 0.959 209 G HN 2.337 nan 8.290 nan 0.000 0.548 210 S N -0.491 115.271 115.700 0.102 0.000 2.407 210 S HA -0.128 4.372 4.470 0.051 0.000 0.235 210 S C 2.462 177.176 174.600 0.190 0.000 1.036 210 S CA 2.214 60.518 58.200 0.173 0.000 1.013 210 S CB -0.341 62.981 63.200 0.203 0.000 0.820 210 S HN 0.804 nan 8.310 nan 0.000 0.476 211 L N 0.161 121.466 121.223 0.136 0.000 2.291 211 L HA 0.091 4.462 4.340 0.051 0.000 0.214 211 L C 2.477 179.381 176.870 0.055 0.000 1.120 211 L CA 0.549 55.461 54.840 0.120 0.000 0.799 211 L CB -0.525 41.607 42.059 0.122 0.000 0.925 211 L HN 0.284 nan 8.230 nan 0.000 0.446 212 L N -0.335 120.908 121.223 0.034 0.000 2.056 212 L HA -0.166 4.204 4.340 0.051 0.000 0.207 212 L C 2.077 178.917 176.870 -0.051 0.000 1.078 212 L CA 1.795 56.622 54.840 -0.022 0.000 0.749 212 L CB -0.516 41.541 42.059 -0.002 0.000 0.901 212 L HN 0.197 nan 8.230 nan 0.000 0.433 213 D N -0.399 120.008 120.400 0.013 0.000 2.097 213 D HA -0.205 4.465 4.640 0.051 0.000 0.195 213 D C 2.165 178.432 176.300 -0.055 0.000 0.989 213 D CA 1.635 55.650 54.000 0.024 0.000 0.827 213 D CB -0.299 40.586 40.800 0.142 0.000 0.966 213 D HN 0.327 nan 8.370 nan 0.000 0.456 214 L N 1.469 122.631 121.223 -0.101 0.000 2.017 214 L HA -0.160 4.211 4.340 0.051 0.000 0.208 214 L C 2.202 178.926 176.870 -0.244 0.000 1.073 214 L CA 1.832 56.486 54.840 -0.310 0.000 0.745 214 L CB -0.670 41.209 42.059 -0.300 0.000 0.894 214 L HN -0.031 nan 8.230 nan 0.000 0.432 215 E N -0.323 119.665 120.200 -0.354 0.000 2.048 215 E HA -0.331 4.050 4.350 0.051 0.000 0.202 215 E C 2.259 178.556 176.600 -0.504 0.000 1.021 215 E CA 2.119 57.994 56.400 -0.874 0.000 0.825 215 E CB -0.151 29.038 29.700 -0.852 0.000 0.756 215 E HN 0.495 nan 8.360 nan 0.000 0.454 216 K N 0.143 120.364 120.400 -0.298 0.000 2.032 216 K HA -0.173 4.177 4.320 0.051 0.000 0.209 216 K C 2.362 178.857 176.600 -0.175 0.000 1.048 216 K CA 1.414 57.581 56.287 -0.200 0.000 0.927 216 K CB -0.298 32.124 32.500 -0.130 0.000 0.712 216 K HN 0.204 nan 8.250 nan 0.000 0.441 217 L N 0.626 121.755 121.223 -0.157 0.000 1.997 217 L HA -0.297 4.073 4.340 0.051 0.000 0.216 217 L C 2.279 179.065 176.870 -0.140 0.000 1.074 217 L CA 1.408 56.166 54.840 -0.137 0.000 0.763 217 L CB -0.357 41.620 42.059 -0.138 0.000 0.890 217 L HN 0.072 nan 8.230 nan 0.000 0.434 218 V N -0.400 119.452 119.914 -0.103 0.000 2.343 218 V HA -0.313 3.838 4.120 0.051 0.000 0.247 218 V C 2.417 178.486 176.094 -0.040 0.000 1.051 218 V CA 1.874 64.185 62.300 0.018 0.000 1.036 218 V CB -0.594 31.362 31.823 0.222 0.000 0.654 218 V HN 0.449 nan 8.190 nan 0.000 0.451 219 K N 0.572 120.913 120.400 -0.098 0.000 2.063 219 K HA -0.175 4.176 4.320 0.051 0.000 0.208 219 K C 2.322 178.798 176.600 -0.206 0.000 1.048 219 K CA 1.581 57.808 56.287 -0.100 0.000 0.928 219 K CB -0.519 31.911 32.500 -0.116 0.000 0.713 219 K HN 0.471 nan 8.250 nan 0.000 0.442 220 A N 2.081 124.757 122.820 -0.241 0.000 1.978 220 A HA -0.181 4.169 4.320 0.051 0.000 0.220 220 A C 1.722 179.013 177.584 -0.487 0.000 1.170 220 A CA 1.433 53.272 52.037 -0.331 0.000 0.636 220 A CB -0.260 18.598 19.000 -0.236 0.000 0.810 220 A HN 0.175 nan 8.150 nan 0.000 0.448 221 K N -1.283 118.843 120.400 -0.456 0.000 2.555 221 K HA -0.053 4.298 4.320 0.051 0.000 0.193 221 K C -0.337 175.813 176.600 -0.750 0.000 1.032 221 K CA 0.514 56.405 56.287 -0.660 0.000 1.004 221 K CB -0.156 31.831 32.500 -0.855 0.000 0.804 221 K HN 0.638 nan 8.250 nan 0.000 0.496 222 H N -0.941 117.900 119.070 -0.382 0.000 2.903 222 H HA -0.144 4.443 4.556 0.050 0.000 0.285 222 H C -0.696 174.610 175.328 -0.035 0.000 1.231 222 H CA 0.605 56.533 56.048 -0.199 0.000 1.135 222 H CB -2.236 27.435 29.762 -0.152 0.000 1.328 222 H HN 0.016 nan 8.280 nan 0.000 0.388 223 F N -0.170 119.845 119.950 0.108 0.000 2.458 223 F HA 0.661 5.220 4.527 0.053 0.000 0.330 223 F C 1.255 177.131 175.800 0.127 0.000 1.082 223 F CA -0.730 57.333 58.000 0.105 0.000 0.995 223 F CB 0.839 39.896 39.000 0.095 0.000 1.170 223 F HN 0.173 nan 8.300 nan 0.000 0.478 224 A N 2.228 125.246 122.820 0.329 0.000 2.281 224 A HA 0.537 4.888 4.320 0.051 0.000 0.271 224 A C -1.261 176.523 177.584 0.333 0.000 1.196 224 A CA 0.098 52.284 52.037 0.249 0.000 0.807 224 A CB 0.043 19.136 19.000 0.156 0.000 1.138 224 A HN 0.728 nan 8.150 nan 0.000 0.506 225 F N -0.473 119.529 119.950 0.087 0.000 2.656 225 F HA 0.461 5.020 4.527 0.054 0.000 0.326 225 F C -1.858 173.974 175.800 0.054 0.000 1.109 225 F CA -0.468 57.578 58.000 0.076 0.000 1.086 225 F CB 1.365 40.409 39.000 0.073 0.000 1.324 225 F HN 0.834 nan 8.300 nan 0.000 0.511 226 D N 3.747 123.784 120.400 -0.604 0.000 2.596 226 D HA 0.642 5.312 4.640 0.051 0.000 0.262 226 D C -1.557 174.382 176.300 -0.602 0.000 1.210 226 D CA -0.650 53.111 54.000 -0.398 0.000 0.873 226 D CB 2.005 42.732 40.800 -0.121 0.000 1.408 226 D HN 0.712 nan 8.370 nan 0.000 0.441 227 c N 1.148 119.588 118.600 -0.266 0.000 3.006 227 c HA 0.831 5.431 4.570 0.051 0.000 0.359 227 c C -1.752 172.291 174.090 -0.078 0.000 1.103 227 c CA -0.258 55.957 56.329 -0.190 0.000 1.286 227 c CB 0.651 43.130 42.510 -0.052 0.000 1.694 227 c HN 0.900 nan 8.230 nan 0.000 0.511 228 V N 5.169 125.030 119.914 -0.089 0.000 3.087 228 V HA 0.748 4.898 4.120 0.051 0.000 0.306 228 V C -1.480 174.565 176.094 -0.083 0.000 1.187 228 V CA -0.239 62.024 62.300 -0.062 0.000 0.999 228 V CB 2.411 34.200 31.823 -0.058 0.000 1.049 228 V HN 0.953 nan 8.190 nan 0.000 0.431 229 E N 3.954 124.127 120.200 -0.046 0.000 2.155 229 E HA 0.482 4.863 4.350 0.051 0.000 0.264 229 E C -0.634 175.946 176.600 -0.034 0.000 0.886 229 E CA -0.768 55.606 56.400 -0.044 0.000 0.752 229 E CB 0.986 30.753 29.700 0.111 0.000 1.133 229 E HN 0.710 nan 8.360 nan 0.000 0.414 230 N N 1.914 120.555 118.700 -0.099 0.000 2.738 230 N HA -0.108 4.663 4.740 0.051 0.000 0.249 230 N C -2.500 172.936 175.510 -0.123 0.000 1.047 230 N CA 0.386 53.373 53.050 -0.106 0.000 0.707 230 N CB -1.298 37.165 38.487 -0.040 0.000 0.937 230 N HN 0.503 nan 8.380 nan 0.000 0.545 231 P HA -0.070 nan 4.420 nan 0.000 0.266 231 P C 0.853 178.068 177.300 -0.142 0.000 1.186 231 P CA 0.214 63.252 63.100 -0.104 0.000 0.767 231 P CB 0.678 32.328 31.700 -0.084 0.000 0.820 232 R N 2.498 122.920 120.500 -0.130 0.000 2.096 232 R HA -0.203 4.167 4.340 0.051 0.000 0.240 232 R C 2.410 178.612 176.300 -0.163 0.000 1.139 232 R CA 2.362 58.297 56.100 -0.275 0.000 0.952 232 R CB -1.398 28.848 30.300 -0.090 0.000 0.854 232 R HN 0.586 nan 8.270 nan 0.000 0.436 233 A N 0.506 123.393 122.820 0.112 0.000 1.917 233 A HA -0.173 4.177 4.320 0.051 0.000 0.219 233 A C 2.384 180.110 177.584 0.237 0.000 1.182 233 A CA 1.929 54.153 52.037 0.311 0.000 0.633 233 A CB -0.677 18.586 19.000 0.438 0.000 0.819 233 A HN 0.156 nan 8.150 nan 0.000 0.448 234 V N -0.675 119.218 119.914 -0.036 0.000 2.379 234 V HA -0.187 3.964 4.120 0.051 0.000 0.245 234 V C 2.438 178.465 176.094 -0.113 0.000 1.044 234 V CA 1.695 63.890 62.300 -0.174 0.000 1.036 234 V CB -0.778 30.809 31.823 -0.393 0.000 0.664 234 V HN 0.555 nan 8.190 nan 0.000 0.453 235 L N -0.404 120.694 121.223 -0.209 0.000 2.043 235 L HA -0.202 4.168 4.340 0.051 0.000 0.212 235 L C 2.183 178.937 176.870 -0.194 0.000 1.075 235 L CA 2.243 56.926 54.840 -0.262 0.000 0.752 235 L CB -0.598 41.194 42.059 -0.446 0.000 0.891 235 L HN 0.254 nan 8.230 nan 0.000 0.432 236 F N -1.740 118.227 119.950 0.028 0.000 2.234 236 F HA -0.152 4.399 4.527 0.040 0.000 0.299 236 F C 2.136 177.960 175.800 0.039 0.000 1.087 236 F CA 0.656 58.676 58.000 0.035 0.000 1.340 236 F CB -0.900 38.126 39.000 0.044 0.000 1.031 236 F HN 0.032 nan 8.300 nan 0.000 0.500 237 L N -0.029 121.325 121.223 0.219 0.000 1.990 237 L HA -0.238 4.132 4.340 0.051 0.000 0.213 237 L C 2.376 179.303 176.870 0.096 0.000 1.072 237 L CA 1.715 56.645 54.840 0.150 0.000 0.755 237 L CB -1.152 40.991 42.059 0.140 0.000 0.889 237 L HN 0.087 nan 8.230 nan 0.000 0.432 238 L N -1.854 119.402 121.223 0.054 0.000 1.990 238 L HA -0.342 4.028 4.340 0.051 0.000 0.213 238 L C 2.658 179.557 176.870 0.048 0.000 1.072 238 L CA 1.758 56.616 54.840 0.031 0.000 0.755 238 L CB -1.219 40.839 42.059 -0.001 0.000 0.889 238 L HN 0.360 nan 8.230 nan 0.000 0.432 239 c N -0.713 117.926 118.600 0.065 0.000 2.403 239 c HA -0.205 4.396 4.570 0.051 0.000 0.277 239 c C 3.368 177.510 174.090 0.086 0.000 1.248 239 c CA 1.347 57.725 56.329 0.083 0.000 1.762 239 c CB -0.854 41.738 42.510 0.136 0.000 2.014 239 c HN 0.606 nan 8.230 nan 0.000 0.486 240 S N 0.188 115.948 115.700 0.101 0.000 2.387 240 S HA -0.202 4.298 4.470 0.051 0.000 0.230 240 S C 1.389 176.021 174.600 0.053 0.000 1.035 240 S CA 1.914 60.160 58.200 0.077 0.000 1.014 240 S CB -0.376 62.873 63.200 0.081 0.000 0.836 240 S HN 0.611 nan 8.310 nan 0.000 0.466 241 D N 0.299 120.728 120.400 0.049 0.000 2.350 241 D HA 0.136 4.807 4.640 0.051 0.000 0.213 241 D C 0.487 176.805 176.300 0.030 0.000 1.031 241 D CA 0.248 54.269 54.000 0.035 0.000 0.861 241 D CB -0.077 40.742 40.800 0.032 0.000 0.926 241 D HN 0.528 nan 8.370 nan 0.000 0.520 242 N N 0.390 119.110 118.700 0.034 0.000 2.666 242 N HA 0.065 4.836 4.740 0.051 0.000 0.253 242 N C -2.448 173.081 175.510 0.032 0.000 1.621 242 N CA -0.871 52.195 53.050 0.028 0.000 0.785 242 N CB 1.173 39.674 38.487 0.023 0.000 1.332 242 N HN -0.228 nan 8.380 nan 0.000 0.514 243 P HA 0.110 nan 4.420 nan 0.000 0.252 243 P C -0.162 177.158 177.300 0.033 0.000 1.265 243 P CA 0.673 63.797 63.100 0.041 0.000 0.775 243 P CB 0.149 31.872 31.700 0.038 0.000 1.128 244 N N -0.509 118.206 118.700 0.026 0.000 2.273 244 N HA 0.170 4.940 4.740 0.051 0.000 0.192 244 N C 0.515 176.036 175.510 0.018 0.000 1.132 244 N CA -0.086 52.977 53.050 0.021 0.000 0.887 244 N CB -0.199 38.298 38.487 0.016 0.000 1.048 244 N HN -0.004 nan 8.380 nan 0.000 0.490 245 A N 1.084 123.914 122.820 0.017 0.000 2.587 245 A HA -0.060 4.290 4.320 0.051 0.000 0.235 245 A C 1.564 179.155 177.584 0.011 0.000 1.044 245 A CA -0.003 52.041 52.037 0.012 0.000 0.754 245 A CB 0.105 19.112 19.000 0.011 0.000 0.968 245 A HN 0.327 nan 8.150 nan 0.000 0.509 246 R N 0.908 121.411 120.500 0.005 0.000 2.204 246 R HA -0.225 4.146 4.340 0.051 0.000 0.253 246 R C 1.022 177.323 176.300 0.001 0.000 1.172 246 R CA 2.322 58.424 56.100 0.003 0.000 0.994 246 R CB -0.097 30.202 30.300 -0.002 0.000 0.874 246 R HN 0.894 nan 8.270 nan 0.000 0.462 247 E N -1.099 119.100 120.200 -0.003 0.000 2.418 247 E HA -0.088 4.292 4.350 0.051 0.000 0.197 247 E C 1.308 177.907 176.600 -0.002 0.000 1.026 247 E CA 0.801 57.194 56.400 -0.011 0.000 0.862 247 E CB 0.139 29.826 29.700 -0.022 0.000 0.799 247 E HN 0.355 nan 8.360 nan 0.000 0.518 248 c N 0.621 119.232 118.600 0.018 0.000 2.791 248 c HA 0.257 4.857 4.570 0.051 0.000 0.270 248 c C 1.017 175.143 174.090 0.060 0.000 1.257 248 c CA -0.799 55.557 56.329 0.047 0.000 1.699 248 c CB -1.090 41.456 42.510 0.058 0.000 1.904 248 c HN 0.245 nan 8.230 nan 0.000 0.603 249 R N 1.180 121.704 120.500 0.040 0.000 2.697 249 R HA 0.236 4.607 4.340 0.051 0.000 0.265 249 R C -0.484 175.848 176.300 0.054 0.000 1.009 249 R CA 0.479 56.602 56.100 0.040 0.000 1.099 249 R CB 0.284 30.600 30.300 0.026 0.000 0.965 249 R HN 0.436 nan 8.270 nan 0.000 0.428 250 L N 2.667 123.919 121.223 0.048 0.000 2.343 250 L HA 0.383 4.753 4.340 0.051 0.000 0.275 250 L C 0.805 177.697 176.870 0.037 0.000 1.056 250 L CA -0.698 54.172 54.840 0.050 0.000 0.804 250 L CB 1.538 43.621 42.059 0.040 0.000 1.203 250 L HN 0.749 nan 8.230 nan 0.000 0.440 251 A N 0.000 122.843 122.820 0.039 0.000 2.254 251 A HA 0.000 4.350 4.320 0.051 0.000 0.244 251 A CA 0.000 52.054 52.037 0.029 0.000 0.836 251 A CB 0.000 19.018 19.000 0.031 0.000 0.831 251 A HN 0.000 nan 8.150 nan 0.000 0.486