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 2jes_1_K DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.306 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.013 0.000 0.800 29 P CB 0.000 31.708 31.700 0.014 0.000 0.726 30 D N -0.931 119.475 120.400 0.010 0.000 2.217 30 D HA 0.421 5.061 4.640 0.000 0.000 0.248 30 D C 0.167 176.472 176.300 0.007 0.000 1.008 30 D CA -0.187 53.819 54.000 0.008 0.000 0.914 30 D CB 2.237 43.042 40.800 0.008 0.000 1.182 30 D HN 0.299 nan 8.370 nan 0.000 0.451 31 T N 0.851 115.409 114.554 0.007 0.000 3.031 31 T HA -0.019 4.331 4.350 0.000 0.000 0.254 31 T C 1.733 176.436 174.700 0.006 0.000 1.060 31 T CA 0.697 62.800 62.100 0.006 0.000 1.135 31 T CB 0.138 69.009 68.868 0.005 0.000 0.896 31 T HN 0.402 nan 8.240 nan 0.000 0.472 32 T N 3.426 117.984 114.554 0.006 0.000 2.777 32 T HA -0.022 4.329 4.350 0.000 0.000 0.266 32 T C 2.067 176.772 174.700 0.008 0.000 1.040 32 T CA 1.062 63.166 62.100 0.007 0.000 1.141 32 T CB -0.339 68.533 68.868 0.007 0.000 0.868 32 T HN 0.351 nan 8.240 nan 0.000 0.444 33 M N 1.030 120.635 119.600 0.008 0.000 2.149 33 M HA -0.074 4.406 4.480 0.000 0.000 0.261 33 M C 2.094 178.400 176.300 0.009 0.000 1.064 33 M CA 1.716 57.022 55.300 0.009 0.000 1.102 33 M CB -0.713 31.893 32.600 0.009 0.000 1.369 33 M HN 0.229 nan 8.290 nan 0.000 0.408 34 I N 0.818 121.392 120.570 0.006 0.000 2.163 34 I HA -0.330 3.840 4.170 0.000 0.000 0.243 34 I C 2.699 178.819 176.117 0.004 0.000 1.085 34 I CA 1.816 63.117 61.300 0.003 0.000 1.347 34 I CB -0.483 37.517 38.000 -0.000 0.000 1.044 34 I HN 0.416 nan 8.210 nan 0.000 0.408 35 Q N 1.370 121.174 119.800 0.007 0.000 2.061 35 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 35 Q C 2.065 178.075 176.000 0.016 0.000 0.984 35 Q CA 1.865 57.673 55.803 0.009 0.000 0.846 35 Q CB -0.157 28.586 28.738 0.009 0.000 0.902 35 Q HN 0.271 nan 8.270 nan 0.000 0.421 36 K N -0.416 119.994 120.400 0.016 0.000 2.020 36 K HA -0.163 4.157 4.320 0.000 0.000 0.212 36 K C 2.090 178.708 176.600 0.030 0.000 1.050 36 K CA 1.704 58.003 56.287 0.020 0.000 0.929 36 K CB -0.342 32.168 32.500 0.017 0.000 0.714 36 K HN 0.259 nan 8.250 nan 0.000 0.443 37 L N 0.623 121.862 121.223 0.027 0.000 2.131 37 L HA -0.191 4.149 4.340 0.000 0.000 0.210 37 L C 2.333 179.234 176.870 0.052 0.000 1.092 37 L CA 0.976 55.838 54.840 0.036 0.000 0.759 37 L CB -0.296 41.774 42.059 0.018 0.000 0.903 37 L HN 0.240 nan 8.230 nan 0.000 0.435 38 I N -0.282 120.307 120.570 0.032 0.000 2.233 38 I HA -0.247 3.923 4.170 0.000 0.000 0.243 38 I C 1.924 178.084 176.117 0.073 0.000 1.093 38 I CA 1.225 62.548 61.300 0.038 0.000 1.380 38 I CB -0.224 37.781 38.000 0.009 0.000 1.067 38 I HN 0.228 nan 8.210 nan 0.000 0.413 39 D N 0.345 120.775 120.400 0.050 0.000 2.183 39 D HA -0.196 4.444 4.640 0.000 0.000 0.203 39 D C 2.003 178.333 176.300 0.049 0.000 0.969 39 D CA 0.822 54.849 54.000 0.045 0.000 0.842 39 D CB -0.186 40.631 40.800 0.028 0.000 0.957 39 D HN 0.381 nan 8.370 nan 0.000 0.484 40 E N 0.245 120.479 120.200 0.057 0.000 2.152 40 E HA -0.159 4.191 4.350 0.000 0.000 0.192 40 E C 0.374 177.011 176.600 0.062 0.000 0.983 40 E CA 0.135 56.564 56.400 0.049 0.000 0.818 40 E CB 0.008 29.734 29.700 0.044 0.000 0.758 40 E HN 0.315 nan 8.360 nan 0.000 0.467 41 H N 1.566 120.640 119.070 0.007 0.000 2.871 41 H HA 0.020 4.576 4.556 0.000 0.000 0.355 41 H C -0.473 174.861 175.328 0.009 0.000 1.092 41 H CA 0.897 56.951 56.048 0.010 0.000 1.420 41 H CB 0.402 30.171 29.762 0.012 0.000 1.400 41 H HN 0.126 nan 8.280 nan 0.000 0.604 42 N N 4.944 123.277 118.700 -0.612 0.000 2.454 42 N HA 0.154 4.894 4.740 0.000 0.000 0.291 42 N C -2.834 172.428 175.510 -0.414 0.000 1.079 42 N CA -1.846 50.994 53.050 -0.350 0.000 0.893 42 N CB 2.098 40.482 38.487 -0.172 0.000 1.512 42 N HN 0.364 nan 8.380 nan 0.000 0.497 43 P HA 0.078 nan 4.420 nan 0.000 0.255 43 P C 0.832 178.114 177.300 -0.029 0.000 1.248 43 P CA 0.360 63.434 63.100 -0.042 0.000 0.807 43 P CB 0.430 32.182 31.700 0.087 0.000 1.150 44 E N 1.231 121.403 120.200 -0.046 0.000 2.085 44 E HA -0.153 4.197 4.350 0.000 0.000 0.194 44 E C -0.772 175.807 176.600 -0.035 0.000 0.994 44 E CA 1.203 57.587 56.400 -0.026 0.000 0.801 44 E CB -2.304 27.381 29.700 -0.024 0.000 0.743 44 E HN 0.258 nan 8.360 nan 0.000 0.453 45 P HA -0.107 nan 4.420 nan 0.000 0.218 45 P C 1.255 178.524 177.300 -0.052 0.000 1.149 45 P CA 1.100 64.160 63.100 -0.067 0.000 0.817 45 P CB 0.014 31.667 31.700 -0.078 0.000 0.785 46 L N -2.142 119.065 121.223 -0.027 0.000 2.375 46 L HA 0.068 4.408 4.340 0.000 0.000 0.215 46 L C 2.118 178.999 176.870 0.018 0.000 1.108 46 L CA 0.544 55.384 54.840 -0.000 0.000 0.830 46 L CB -0.498 41.581 42.059 0.033 0.000 0.959 46 L HN -0.056 nan 8.230 nan 0.000 0.457 47 L N -0.457 120.780 121.223 0.024 0.000 2.446 47 L HA -0.045 4.295 4.340 0.000 0.000 0.219 47 L C 2.352 179.263 176.870 0.067 0.000 1.116 47 L CA 0.218 55.086 54.840 0.046 0.000 0.844 47 L CB -0.160 41.926 42.059 0.045 0.000 0.970 47 L HN 0.135 nan 8.230 nan 0.000 0.457 48 K N 1.002 121.427 120.400 0.042 0.000 2.001 48 K HA -0.227 4.093 4.320 0.000 0.000 0.223 48 K C 1.987 178.650 176.600 0.106 0.000 1.055 48 K CA 2.143 58.461 56.287 0.051 0.000 0.965 48 K CB -0.836 31.629 32.500 -0.059 0.000 0.730 48 K HN 0.280 nan 8.250 nan 0.000 0.449 49 G N -0.473 108.348 108.800 0.035 0.000 2.442 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 49 G C 1.502 176.604 174.900 0.337 0.000 1.141 49 G CA 1.193 46.370 45.100 0.129 0.000 0.763 49 G HN 0.230 nan 8.290 nan 0.000 0.554 50 V N 1.132 121.171 119.914 0.208 0.000 2.295 50 V HA -0.133 3.987 4.120 0.000 0.000 0.246 50 V C 3.444 179.680 176.094 0.237 0.000 1.049 50 V CA 2.722 65.130 62.300 0.181 0.000 1.024 50 V CB -1.112 30.764 31.823 0.088 0.000 0.648 50 V HN 0.561 nan 8.190 nan 0.000 0.447 51 R N -1.019 119.610 120.500 0.215 0.000 2.075 51 R HA -0.190 4.150 4.340 0.000 0.000 0.232 51 R C 2.087 178.498 176.300 0.184 0.000 1.126 51 R CA 2.061 58.263 56.100 0.169 0.000 0.963 51 R CB -1.585 28.797 30.300 0.136 0.000 0.858 51 R HN 0.626 nan 8.270 nan 0.000 0.435 52 Y N -0.792 119.608 120.300 0.167 0.000 2.181 52 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 52 Y C 2.282 178.370 175.900 0.313 0.000 1.146 52 Y CA 1.514 59.741 58.100 0.211 0.000 1.164 52 Y CB -0.662 37.886 38.460 0.148 0.000 0.982 52 Y HN 0.462 nan 8.280 nan 0.000 0.515 53 Y N -0.640 119.925 120.300 0.442 0.000 2.465 53 Y HA -0.242 4.308 4.550 0.000 0.000 0.289 53 Y C 1.585 177.522 175.900 0.062 0.000 1.150 53 Y CA 1.051 59.252 58.100 0.169 0.000 1.293 53 Y CB -0.017 38.487 38.460 0.073 0.000 0.977 53 Y HN 0.034 nan 8.280 nan 0.000 0.556 54 M N -1.168 118.548 119.600 0.193 0.000 2.356 54 M HA 0.127 4.607 4.480 0.000 0.000 0.262 54 M C 0.432 176.717 176.300 -0.025 0.000 1.097 54 M CA 0.041 55.389 55.300 0.081 0.000 0.991 54 M CB -1.185 31.475 32.600 0.101 0.000 1.450 54 M HN 0.295 nan 8.290 nan 0.000 0.495 55 C N 3.403 122.666 119.300 -0.062 0.000 4.056 55 C HA -0.123 4.337 4.460 0.000 0.000 0.302 55 C C 0.240 175.143 174.990 -0.145 0.000 1.356 55 C CA 0.343 59.283 59.018 -0.130 0.000 2.074 55 C CB -2.642 25.012 27.740 -0.144 0.000 1.328 55 C HN 0.514 nan 8.230 nan 0.000 0.684 56 E N 0.408 120.505 120.200 -0.172 0.000 2.751 56 E HA 0.256 4.606 4.350 0.000 0.000 0.219 56 E C -0.234 176.144 176.600 -0.371 0.000 1.060 56 E CA -0.272 56.023 56.400 -0.175 0.000 0.893 56 E CB 0.633 30.286 29.700 -0.079 0.000 1.300 56 E HN 0.607 nan 8.360 nan 0.000 0.433 57 N N 1.251 119.663 118.700 -0.480 0.000 2.463 57 N HA 0.071 4.811 4.740 0.000 0.000 0.270 57 N C 0.635 175.982 175.510 -0.271 0.000 1.205 57 N CA -0.547 52.013 53.050 -0.817 0.000 0.974 57 N CB 0.711 38.829 38.487 -0.615 0.000 1.197 57 N HN 0.082 nan 8.380 nan 0.000 0.504 58 D N 0.266 120.644 120.400 -0.037 0.000 2.357 58 D HA -0.131 4.509 4.640 0.000 0.000 0.216 58 D C 1.476 177.803 176.300 0.045 0.000 0.973 58 D CA 0.480 54.529 54.000 0.081 0.000 0.912 58 D CB -0.018 40.887 40.800 0.174 0.000 0.900 58 D HN 0.509 nan 8.370 nan 0.000 0.501 59 I N 0.793 121.380 120.570 0.029 0.000 2.676 59 I HA -0.182 3.988 4.170 0.000 0.000 0.259 59 I C 1.383 177.506 176.117 0.011 0.000 1.194 59 I CA 0.950 62.274 61.300 0.039 0.000 1.473 59 I CB 0.155 38.195 38.000 0.066 0.000 1.096 59 I HN -0.123 nan 8.210 nan 0.000 0.443 60 E N 1.155 121.343 120.200 -0.020 0.000 2.331 60 E HA -0.227 4.123 4.350 0.000 0.000 0.199 60 E C 1.639 178.234 176.600 -0.007 0.000 1.008 60 E CA 0.860 57.246 56.400 -0.024 0.000 0.843 60 E CB -0.132 29.541 29.700 -0.046 0.000 0.761 60 E HN 0.592 nan 8.360 nan 0.000 0.507 61 K N 0.854 121.257 120.400 0.004 0.000 2.400 61 K HA 0.033 4.353 4.320 0.000 0.000 0.194 61 K C 1.037 177.646 176.600 0.015 0.000 1.033 61 K CA -0.079 56.214 56.287 0.010 0.000 1.021 61 K CB 0.255 32.765 32.500 0.017 0.000 0.808 61 K HN -0.076 nan 8.250 nan 0.000 0.505 62 K N 2.045 122.457 120.400 0.020 0.000 2.489 62 K HA -0.026 4.294 4.320 0.000 0.000 0.278 62 K C -0.513 176.098 176.600 0.018 0.000 1.000 62 K CA 0.512 56.814 56.287 0.024 0.000 1.012 62 K CB 0.488 33.007 32.500 0.032 0.000 0.903 62 K HN -0.099 nan 8.250 nan 0.000 0.485 63 R N 3.753 124.264 120.500 0.018 0.000 2.626 63 R HA 0.240 4.580 4.340 0.000 0.000 0.274 63 R C -0.921 175.391 176.300 0.020 0.000 1.031 63 R CA -0.871 55.238 56.100 0.015 0.000 0.898 63 R CB 1.615 31.920 30.300 0.009 0.000 1.222 63 R HN 0.691 nan 8.270 nan 0.000 0.455 64 R N 0.998 121.512 120.500 0.023 0.000 2.216 64 R HA 0.219 4.559 4.340 0.000 0.000 0.332 64 R C 0.574 176.902 176.300 0.047 0.000 1.056 64 R CA -0.051 56.069 56.100 0.032 0.000 0.901 64 R CB 1.045 31.361 30.300 0.027 0.000 1.039 64 R HN 0.667 nan 8.270 nan 0.000 0.456 65 T N 0.808 115.392 114.554 0.050 0.000 2.938 65 T HA 0.638 4.988 4.350 0.000 0.000 0.285 65 T C -0.733 174.052 174.700 0.141 0.000 1.028 65 T CA -0.630 61.501 62.100 0.051 0.000 1.005 65 T CB 1.315 70.135 68.868 -0.078 0.000 1.157 65 T HN 0.627 nan 8.240 nan 0.000 0.550 66 Y N -1.468 118.732 120.300 -0.166 0.000 2.750 66 Y HA 0.682 5.232 4.550 -0.000 0.000 0.335 66 Y C -2.400 173.362 175.900 -0.230 0.000 1.252 66 Y CA -1.794 56.255 58.100 -0.085 0.000 1.064 66 Y CB 0.872 39.329 38.460 -0.006 0.000 1.321 66 Y HN 0.669 nan 8.280 nan 0.000 0.451 67 Y N 1.630 121.753 120.300 -0.296 0.000 2.387 67 Y HA 0.379 4.929 4.550 0.000 0.000 0.336 67 Y C 0.205 175.842 175.900 -0.438 0.000 1.067 67 Y CA -0.452 57.423 58.100 -0.376 0.000 1.114 67 Y CB 1.511 39.889 38.460 -0.138 0.000 1.208 67 Y HN 0.776 nan 8.280 nan 0.000 0.458 68 D N 0.747 120.988 120.400 -0.266 0.000 2.348 68 D HA 0.348 4.988 4.640 0.000 0.000 0.272 68 D C 1.223 177.520 176.300 -0.005 0.000 1.237 68 D CA 0.743 54.653 54.000 -0.150 0.000 1.042 68 D CB 0.680 41.399 40.800 -0.134 0.000 1.117 68 D HN 0.619 nan 8.370 nan 0.000 0.548 69 A N -0.059 122.766 122.820 0.010 0.000 1.836 69 A HA -0.018 4.302 4.320 0.000 0.000 0.215 69 A C 1.571 179.165 177.584 0.017 0.000 1.214 69 A CA 2.245 54.295 52.037 0.021 0.000 0.636 69 A CB -1.382 17.629 19.000 0.018 0.000 0.847 69 A HN 0.513 nan 8.150 nan 0.000 0.451 70 A N -0.968 121.859 122.820 0.011 0.000 3.019 70 A HA 0.466 4.786 4.320 0.000 0.000 0.262 70 A C 1.303 178.902 177.584 0.026 0.000 1.509 70 A CA 0.707 52.751 52.037 0.011 0.000 1.159 70 A CB -1.710 17.294 19.000 0.007 0.000 1.042 70 A HN 2.237 nan 8.150 nan 0.000 0.641 71 G N -0.283 108.547 108.800 0.051 0.000 2.305 71 G HA2 -0.293 3.667 3.960 0.000 0.000 0.287 71 G HA3 -0.293 3.667 3.960 0.000 0.000 0.287 71 G C 0.106 175.131 174.900 0.207 0.000 1.036 71 G CA 0.609 45.793 45.100 0.140 0.000 0.887 71 G HN 0.878 nan 8.290 nan 0.000 0.505 72 Q N -0.246 119.593 119.800 0.065 0.000 2.337 72 Q HA 0.430 4.770 4.340 0.000 0.000 0.255 72 Q C 0.707 176.564 176.000 -0.240 0.000 0.997 72 Q CA -0.444 55.334 55.803 -0.041 0.000 0.925 72 Q CB 0.397 29.093 28.738 -0.070 0.000 1.212 72 Q HN 0.548 nan 8.270 nan 0.000 0.436 73 Q N 3.872 123.469 119.800 -0.338 0.000 2.274 73 Q HA 0.216 4.556 4.340 0.000 0.000 0.280 73 Q C -1.423 174.329 176.000 -0.413 0.000 1.047 73 Q CA 0.382 55.775 55.803 -0.684 0.000 0.907 73 Q CB 0.458 28.870 28.738 -0.543 0.000 1.171 73 Q HN 0.673 nan 8.270 nan 0.000 0.381 74 L N 3.780 124.733 121.223 -0.451 0.000 2.445 74 L HA 0.441 4.781 4.340 0.000 0.000 0.262 74 L C -0.957 175.909 176.870 -0.007 0.000 0.974 74 L CA -1.027 53.683 54.840 -0.217 0.000 0.822 74 L CB 2.257 44.161 42.059 -0.259 0.000 1.339 74 L HN 0.418 nan 8.230 nan 0.000 0.409 75 V N 2.697 122.641 119.914 0.050 0.000 2.740 75 V HA 0.101 4.221 4.120 0.000 0.000 0.303 75 V C -0.387 175.809 176.094 0.170 0.000 1.054 75 V CA 0.006 62.361 62.300 0.092 0.000 1.106 75 V CB 1.257 33.103 31.823 0.039 0.000 0.957 75 V HN 0.755 nan 8.190 nan 0.000 0.486 76 D N 3.092 123.552 120.400 0.099 0.000 2.440 76 D HA 0.269 4.909 4.640 0.000 0.000 0.239 76 D C 0.563 176.829 176.300 -0.057 0.000 1.084 76 D CA 0.160 54.135 54.000 -0.042 0.000 0.843 76 D CB 1.574 42.158 40.800 -0.360 0.000 1.097 76 D HN 0.573 nan 8.370 nan 0.000 0.531 77 D N 2.109 122.482 120.400 -0.045 0.000 2.354 77 D HA -0.175 4.465 4.640 0.000 0.000 0.216 77 D C 1.559 177.831 176.300 -0.047 0.000 0.970 77 D CA 1.725 55.705 54.000 -0.033 0.000 0.905 77 D CB -0.431 40.356 40.800 -0.021 0.000 0.903 77 D HN 0.526 nan 8.370 nan 0.000 0.508 78 T N -0.120 114.385 114.554 -0.083 0.000 2.684 78 T HA -0.041 4.309 4.350 0.000 0.000 0.267 78 T C 1.056 175.726 174.700 -0.049 0.000 1.036 78 T CA 1.221 63.274 62.100 -0.078 0.000 1.148 78 T CB -0.079 68.716 68.868 -0.122 0.000 0.863 78 T HN 0.493 nan 8.240 nan 0.000 0.436 79 K N 1.643 122.016 120.400 -0.045 0.000 2.123 79 K HA 0.401 4.721 4.320 0.000 0.000 0.259 79 K C -0.366 176.231 176.600 -0.006 0.000 0.960 79 K CA -0.462 55.812 56.287 -0.021 0.000 0.872 79 K CB 1.396 33.885 32.500 -0.018 0.000 1.079 79 K HN 0.053 nan 8.250 nan 0.000 0.440 80 T N 1.122 115.679 114.554 0.005 0.000 2.907 80 T HA 0.060 4.410 4.350 0.000 0.000 0.298 80 T C 0.105 174.815 174.700 0.015 0.000 1.017 80 T CA -0.505 61.601 62.100 0.011 0.000 1.118 80 T CB 0.291 69.170 68.868 0.019 0.000 0.948 80 T HN 0.492 nan 8.240 nan 0.000 0.531 81 N N 2.866 121.574 118.700 0.012 0.000 2.898 81 N HA 0.064 4.804 4.740 0.000 0.000 0.245 81 N C -0.513 175.005 175.510 0.014 0.000 1.185 81 N CA -0.471 52.589 53.050 0.015 0.000 0.879 81 N CB 0.233 38.727 38.487 0.012 0.000 1.157 81 N HN 0.593 nan 8.380 nan 0.000 0.503 82 N N 2.279 120.991 118.700 0.020 0.000 2.497 82 N HA 0.068 4.808 4.740 0.000 0.000 0.268 82 N C -0.832 174.689 175.510 0.018 0.000 1.171 82 N CA 0.127 53.186 53.050 0.016 0.000 0.948 82 N CB 0.499 39.002 38.487 0.025 0.000 1.069 82 N HN 0.521 nan 8.380 nan 0.000 0.460 83 R N 2.134 122.636 120.500 0.004 0.000 2.576 83 R HA 0.238 4.578 4.340 0.000 0.000 0.283 83 R C -1.293 174.999 176.300 -0.013 0.000 1.493 83 R CA -0.652 55.453 56.100 0.008 0.000 1.170 83 R CB -0.321 29.983 30.300 0.007 0.000 1.189 83 R HN 0.260 nan 8.270 nan 0.000 0.542 84 T N 2.250 116.803 114.554 -0.001 0.000 2.780 84 T HA 0.252 4.602 4.350 0.000 0.000 0.294 84 T C 0.126 174.803 174.700 -0.040 0.000 0.949 84 T CA -0.210 61.852 62.100 -0.063 0.000 1.074 84 T CB 1.034 69.864 68.868 -0.063 0.000 0.910 84 T HN 0.596 nan 8.240 nan 0.000 0.501 85 S N 3.306 118.926 115.700 -0.133 0.000 2.498 85 S HA 0.397 4.867 4.470 0.000 0.000 0.317 85 S C -0.610 173.881 174.600 -0.183 0.000 1.090 85 S CA -1.057 57.096 58.200 -0.079 0.000 1.089 85 S CB 0.600 63.727 63.200 -0.121 0.000 0.997 85 S HN 0.678 nan 8.310 nan 0.000 0.470 86 H N 2.092 121.121 119.070 -0.070 0.000 2.620 86 H HA 0.325 4.881 4.556 0.000 0.000 0.313 86 H C 0.714 175.875 175.328 -0.279 0.000 1.075 86 H CA -0.257 55.646 56.048 -0.241 0.000 1.397 86 H CB 1.439 30.995 29.762 -0.343 0.000 1.446 86 H HN 0.909 nan 8.280 nan 0.000 0.493 87 A N 3.932 126.560 122.820 -0.320 0.000 2.190 87 A HA -0.070 4.250 4.320 0.000 0.000 0.226 87 A C 1.276 178.649 177.584 -0.353 0.000 1.402 87 A CA -0.163 51.691 52.037 -0.305 0.000 1.288 87 A CB -0.966 17.827 19.000 -0.345 0.000 0.833 87 A HN 0.840 nan 8.150 nan 0.000 0.564 88 W N -1.620 119.538 121.300 -0.237 0.000 2.379 88 W HA -0.170 4.490 4.660 0.000 0.000 0.307 88 W C 2.299 178.433 176.519 -0.642 0.000 1.200 88 W CA 1.375 58.395 57.345 -0.542 0.000 1.297 88 W CB -0.200 29.008 29.460 -0.421 0.000 1.140 88 W HN 0.778 nan 8.180 nan 0.000 0.507 89 H N 1.100 120.189 119.070 0.031 0.000 2.353 89 H HA -0.184 4.372 4.556 0.000 0.000 0.300 89 H C 2.069 177.434 175.328 0.062 0.000 1.090 89 H CA 2.411 58.582 56.048 0.206 0.000 1.327 89 H CB -0.410 29.594 29.762 0.404 0.000 1.383 89 H HN 0.043 nan 8.280 nan 0.000 0.508 90 K N -0.337 119.895 120.400 -0.279 0.000 2.103 90 K HA -0.141 4.179 4.320 0.000 0.000 0.207 90 K C 2.225 178.585 176.600 -0.400 0.000 1.048 90 K CA 1.489 57.393 56.287 -0.638 0.000 0.930 90 K CB -0.317 31.643 32.500 -0.900 0.000 0.716 90 K HN 0.329 nan 8.250 nan 0.000 0.444 91 L N 0.486 121.485 121.223 -0.375 0.000 2.056 91 L HA -0.096 4.244 4.340 0.000 0.000 0.207 91 L C 1.892 178.684 176.870 -0.130 0.000 1.078 91 L CA 1.526 56.190 54.840 -0.292 0.000 0.749 91 L CB -0.382 41.442 42.059 -0.392 0.000 0.901 91 L HN 0.128 nan 8.230 nan 0.000 0.433 92 F N -1.353 118.572 119.950 -0.041 0.000 2.113 92 F HA -0.132 4.395 4.527 0.000 0.000 0.297 92 F C 2.452 178.262 175.800 0.017 0.000 1.103 92 F CA 1.172 59.147 58.000 -0.041 0.000 1.248 92 F CB -1.513 37.434 39.000 -0.087 0.000 0.999 92 F HN -0.144 nan 8.300 nan 0.000 0.475 93 V N 0.340 120.374 119.914 0.199 0.000 2.255 93 V HA -0.304 3.816 4.120 0.000 0.000 0.247 93 V C 2.117 178.309 176.094 0.163 0.000 1.051 93 V CA 2.264 64.666 62.300 0.170 0.000 1.018 93 V CB -0.649 31.256 31.823 0.138 0.000 0.641 93 V HN 0.168 nan 8.190 nan 0.000 0.445 94 D N -0.722 119.771 120.400 0.155 0.000 2.172 94 D HA -0.239 4.401 4.640 0.000 0.000 0.196 94 D C 2.189 178.559 176.300 0.117 0.000 0.999 94 D CA 1.593 55.670 54.000 0.128 0.000 0.856 94 D CB -0.188 40.651 40.800 0.066 0.000 0.934 94 D HN 0.542 nan 8.370 nan 0.000 0.453 95 Q N 0.067 119.940 119.800 0.122 0.000 2.079 95 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 95 Q C 2.074 178.164 176.000 0.149 0.000 0.974 95 Q CA 1.387 57.268 55.803 0.130 0.000 0.840 95 Q CB 0.087 28.901 28.738 0.126 0.000 0.898 95 Q HN 0.153 nan 8.270 nan 0.000 0.430 96 K N -0.482 120.002 120.400 0.141 0.000 2.025 96 K HA -0.117 4.203 4.320 0.000 0.000 0.207 96 K C 1.934 178.632 176.600 0.164 0.000 1.049 96 K CA 1.931 58.309 56.287 0.150 0.000 0.933 96 K CB -0.250 32.325 32.500 0.124 0.000 0.714 96 K HN 0.113 nan 8.250 nan 0.000 0.438 97 T N 0.959 115.587 114.554 0.123 0.000 2.570 97 T HA -0.278 4.072 4.350 0.000 0.000 0.266 97 T C 1.867 176.630 174.700 0.106 0.000 1.071 97 T CA 2.057 64.210 62.100 0.087 0.000 1.172 97 T CB -0.511 68.396 68.868 0.065 0.000 0.864 97 T HN 0.422 nan 8.240 nan 0.000 0.421 98 Q N -0.250 119.625 119.800 0.126 0.000 2.124 98 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 98 Q C 1.979 178.080 176.000 0.169 0.000 0.977 98 Q CA 1.436 57.314 55.803 0.125 0.000 0.850 98 Q CB -0.619 28.195 28.738 0.125 0.000 0.901 98 Q HN 0.658 nan 8.270 nan 0.000 0.429 99 Y N -0.115 120.227 120.300 0.071 0.000 2.181 99 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 99 Y C 1.521 177.461 175.900 0.067 0.000 1.146 99 Y CA 1.703 59.848 58.100 0.075 0.000 1.164 99 Y CB 0.008 38.525 38.460 0.096 0.000 0.982 99 Y HN 0.171 nan 8.280 nan 0.000 0.515 100 L N -2.119 119.184 121.223 0.133 0.000 2.102 100 L HA -0.057 4.283 4.340 0.000 0.000 0.202 100 L C 1.732 178.681 176.870 0.132 0.000 1.076 100 L CA 0.741 55.635 54.840 0.090 0.000 0.761 100 L CB -0.200 41.922 42.059 0.104 0.000 0.921 100 L HN -0.056 nan 8.230 nan 0.000 0.444 101 V N -1.140 118.824 119.914 0.083 0.000 3.548 101 V HA 0.190 4.310 4.120 0.000 0.000 0.279 101 V C 2.171 178.264 176.094 -0.002 0.000 1.446 101 V CA 0.733 63.054 62.300 0.035 0.000 1.023 101 V CB 0.459 32.283 31.823 0.002 0.000 0.820 101 V HN 0.402 nan 8.190 nan 0.000 0.438 102 G N 0.545 109.357 108.800 0.019 0.000 2.505 102 G HA2 -0.184 3.776 3.960 0.000 0.000 0.220 102 G HA3 -0.184 3.776 3.960 0.000 0.000 0.220 102 G C 0.687 175.583 174.900 -0.006 0.000 1.145 102 G CA 0.727 45.836 45.100 0.016 0.000 0.761 102 G HN 0.461 nan 8.290 nan 0.000 0.571 103 E N 1.296 121.483 120.200 -0.023 0.000 2.259 103 E HA 0.300 4.650 4.350 0.000 0.000 0.281 103 E C -2.258 174.302 176.600 -0.066 0.000 1.027 103 E CA -2.299 54.076 56.400 -0.041 0.000 0.838 103 E CB 1.197 30.863 29.700 -0.056 0.000 1.066 103 E HN 0.074 nan 8.360 nan 0.000 0.401 104 P HA -0.039 nan 4.420 nan 0.000 0.267 104 P C -0.451 176.747 177.300 -0.170 0.000 1.200 104 P CA -0.089 62.972 63.100 -0.066 0.000 0.772 104 P CB 0.455 32.150 31.700 -0.007 0.000 0.855 105 V N 3.196 122.960 119.914 -0.251 0.000 2.572 105 V HA 0.118 4.238 4.120 0.000 0.000 0.291 105 V C 0.683 176.357 176.094 -0.700 0.000 1.039 105 V CA 0.306 62.263 62.300 -0.572 0.000 1.055 105 V CB 0.176 31.564 31.823 -0.725 0.000 0.969 105 V HN 0.538 nan 8.190 nan 0.000 0.482 106 T N 5.777 119.928 114.554 -0.671 0.000 2.867 106 T HA 0.687 5.037 4.350 0.000 0.000 0.282 106 T C -0.585 173.708 174.700 -0.679 0.000 1.000 106 T CA -0.023 61.771 62.100 -0.510 0.000 1.042 106 T CB 0.739 69.466 68.868 -0.234 0.000 0.973 106 T HN 0.343 nan 8.240 nan 0.000 0.465 107 F N 0.964 120.865 119.950 -0.082 0.000 2.532 107 F HA 0.621 5.148 4.527 0.000 0.000 0.321 107 F C 0.571 176.323 175.800 -0.080 0.000 1.089 107 F CA -0.860 57.079 58.000 -0.102 0.000 0.926 107 F CB 2.267 41.168 39.000 -0.164 0.000 1.168 107 F HN 0.391 nan 8.300 nan 0.000 0.459 108 T N 0.760 115.379 114.554 0.108 0.000 2.971 108 T HA 0.642 4.992 4.350 0.000 0.000 0.304 108 T C -0.937 173.782 174.700 0.032 0.000 1.038 108 T CA -0.993 61.136 62.100 0.049 0.000 1.007 108 T CB 1.643 70.526 68.868 0.025 0.000 1.055 108 T HN 0.724 nan 8.240 nan 0.000 0.451 109 S N 0.890 116.596 115.700 0.011 0.000 2.596 109 S HA 0.566 5.036 4.470 0.000 0.000 0.270 109 S C -0.617 173.985 174.600 0.003 0.000 1.155 109 S CA -0.818 57.382 58.200 0.001 0.000 0.827 109 S CB 1.791 64.975 63.200 -0.026 0.000 1.130 109 S HN 0.403 nan 8.310 nan 0.000 0.467 110 D N 0.754 121.161 120.400 0.011 0.000 2.305 110 D HA 0.134 4.774 4.640 0.000 0.000 0.206 110 D C 0.167 176.477 176.300 0.016 0.000 0.974 110 D CA 0.470 54.478 54.000 0.014 0.000 0.871 110 D CB -0.072 40.740 40.800 0.021 0.000 0.947 110 D HN 0.505 nan 8.370 nan 0.000 0.516 111 N N 1.193 119.903 118.700 0.016 0.000 2.402 111 N HA -0.006 4.734 4.740 0.000 0.000 0.259 111 N C 0.669 176.172 175.510 -0.011 0.000 1.167 111 N CA 0.106 53.171 53.050 0.026 0.000 0.949 111 N CB 0.714 39.230 38.487 0.049 0.000 1.212 111 N HN -0.228 nan 8.380 nan 0.000 0.493 112 K N 1.196 121.599 120.400 0.006 0.000 2.228 112 K HA 0.068 4.388 4.320 0.000 0.000 0.202 112 K C 1.441 178.027 176.600 -0.022 0.000 1.051 112 K CA 1.010 57.290 56.287 -0.011 0.000 0.960 112 K CB 0.030 32.529 32.500 -0.001 0.000 0.743 112 K HN 0.492 nan 8.250 nan 0.000 0.458 113 T N 1.058 115.621 114.554 0.014 0.000 2.777 113 T HA -0.111 4.239 4.350 0.000 0.000 0.266 113 T C 1.643 176.334 174.700 -0.017 0.000 1.040 113 T CA 1.090 63.220 62.100 0.049 0.000 1.141 113 T CB -0.248 68.739 68.868 0.198 0.000 0.868 113 T HN 0.115 nan 8.240 nan 0.000 0.444 114 L N 1.093 122.158 121.223 -0.263 0.000 2.017 114 L HA 0.048 4.388 4.340 0.000 0.000 0.208 114 L C 2.221 178.952 176.870 -0.232 0.000 1.073 114 L CA 1.483 55.991 54.840 -0.554 0.000 0.745 114 L CB -0.909 40.685 42.059 -0.774 0.000 0.894 114 L HN 0.124 nan 8.230 nan 0.000 0.432 115 L N -0.023 121.101 121.223 -0.165 0.000 2.013 115 L HA -0.252 4.088 4.340 0.000 0.000 0.212 115 L C 2.445 179.261 176.870 -0.090 0.000 1.073 115 L CA 1.985 56.754 54.840 -0.118 0.000 0.753 115 L CB -0.689 41.330 42.059 -0.068 0.000 0.890 115 L HN 0.438 nan 8.230 nan 0.000 0.432 116 E N -1.623 118.527 120.200 -0.084 0.000 2.038 116 E HA -0.284 4.066 4.350 0.000 0.000 0.195 116 E C 2.179 178.719 176.600 -0.100 0.000 1.000 116 E CA 2.001 58.334 56.400 -0.112 0.000 0.803 116 E CB -0.395 29.198 29.700 -0.178 0.000 0.750 116 E HN 0.574 nan 8.360 nan 0.000 0.448 117 Y N 0.200 120.479 120.300 -0.035 0.000 2.224 117 Y HA -0.236 4.314 4.550 -0.000 0.000 0.289 117 Y C 2.330 178.285 175.900 0.092 0.000 1.146 117 Y CA 0.717 58.861 58.100 0.072 0.000 1.182 117 Y CB -0.026 38.482 38.460 0.079 0.000 0.983 117 Y HN -0.071 nan 8.280 nan 0.000 0.524 118 V N 0.249 120.218 119.914 0.092 0.000 2.307 118 V HA -0.295 3.825 4.120 0.000 0.000 0.245 118 V C 1.984 177.925 176.094 -0.254 0.000 1.045 118 V CA 1.921 64.105 62.300 -0.194 0.000 1.024 118 V CB -0.565 30.964 31.823 -0.490 0.000 0.651 118 V HN 0.487 nan 8.190 nan 0.000 0.449 119 N N 0.179 118.789 118.700 -0.149 0.000 2.069 119 N HA -0.233 4.507 4.740 0.000 0.000 0.191 119 N C 1.947 177.444 175.510 -0.021 0.000 1.031 119 N CA 1.817 54.834 53.050 -0.055 0.000 0.852 119 N CB -0.214 38.269 38.487 -0.007 0.000 1.018 119 N HN 0.658 nan 8.380 nan 0.000 0.423 120 E N 1.438 121.632 120.200 -0.010 0.000 2.114 120 E HA -0.194 4.156 4.350 0.000 0.000 0.199 120 E C 1.983 178.608 176.600 0.043 0.000 1.008 120 E CA 1.128 57.544 56.400 0.026 0.000 0.810 120 E CB -0.392 29.333 29.700 0.041 0.000 0.739 120 E HN 0.318 nan 8.360 nan 0.000 0.456 121 L N -0.353 120.867 121.223 -0.005 0.000 2.095 121 L HA 0.245 4.585 4.340 0.000 0.000 0.204 121 L C 0.966 177.803 176.870 -0.055 0.000 1.080 121 L CA 1.762 56.574 54.840 -0.047 0.000 0.759 121 L CB -0.173 41.684 42.059 -0.336 0.000 0.914 121 L HN 0.135 nan 8.230 nan 0.000 0.439 122 A N -0.982 121.737 122.820 -0.168 0.000 3.159 122 A HA 0.504 4.824 4.320 0.000 0.000 0.330 122 A C -0.330 177.301 177.584 0.077 0.000 1.032 122 A CA -0.151 51.722 52.037 -0.272 0.000 0.841 122 A CB -0.154 18.220 19.000 -1.043 0.000 1.093 122 A HN 0.379 nan 8.150 nan 0.000 0.478 123 D N -0.598 119.913 120.400 0.186 0.000 2.583 123 D HA 0.115 4.755 4.640 0.000 0.000 0.282 123 D C 0.364 176.769 176.300 0.175 0.000 1.485 123 D CA 0.270 54.398 54.000 0.213 0.000 0.834 123 D CB 0.751 41.641 40.800 0.150 0.000 1.258 123 D HN 0.373 nan 8.370 nan 0.000 0.470 124 D N -1.040 119.473 120.400 0.188 0.000 2.548 124 D HA -0.019 4.621 4.640 0.000 0.000 0.223 124 D C 0.789 177.170 176.300 0.135 0.000 1.346 124 D CA 0.116 54.197 54.000 0.134 0.000 1.318 124 D CB 0.642 41.497 40.800 0.092 0.000 1.669 124 D HN -0.073 nan 8.370 nan 0.000 0.416 125 D N 0.416 120.910 120.400 0.157 0.000 2.234 125 D HA -0.061 4.579 4.640 0.000 0.000 0.205 125 D C 1.842 178.262 176.300 0.201 0.000 0.962 125 D CA 0.307 54.390 54.000 0.138 0.000 0.855 125 D CB 0.012 40.875 40.800 0.106 0.000 0.951 125 D HN 0.193 nan 8.370 nan 0.000 0.500 126 F N 2.584 122.615 119.950 0.134 0.000 2.102 126 F HA -0.193 4.334 4.527 0.000 0.000 0.298 126 F C 1.668 177.505 175.800 0.062 0.000 1.105 126 F CA 1.410 59.471 58.000 0.101 0.000 1.239 126 F CB -0.064 38.960 39.000 0.039 0.000 0.991 126 F HN -0.203 nan 8.300 nan 0.000 0.474 127 D N 0.597 121.006 120.400 0.016 0.000 2.092 127 D HA -0.213 4.427 4.640 0.000 0.000 0.193 127 D C 1.812 178.040 176.300 -0.120 0.000 0.994 127 D CA 1.764 55.703 54.000 -0.102 0.000 0.828 127 D CB -0.874 39.946 40.800 0.033 0.000 0.963 127 D HN 0.399 nan 8.370 nan 0.000 0.450 128 D N 0.434 120.813 120.400 -0.036 0.000 2.218 128 D HA -0.107 4.533 4.640 0.000 0.000 0.204 128 D C 2.084 178.364 176.300 -0.033 0.000 0.976 128 D CA 0.427 54.413 54.000 -0.023 0.000 0.853 128 D CB 0.079 40.883 40.800 0.007 0.000 0.939 128 D HN 0.243 nan 8.370 nan 0.000 0.481 129 I N 0.567 121.111 120.570 -0.044 0.000 2.400 129 I HA -0.101 4.069 4.170 0.000 0.000 0.248 129 I C 2.385 178.499 176.117 -0.004 0.000 1.109 129 I CA 0.274 61.576 61.300 0.004 0.000 1.425 129 I CB -0.977 37.047 38.000 0.041 0.000 1.094 129 I HN -0.004 nan 8.210 nan 0.000 0.425 130 L N 1.592 122.700 121.223 -0.191 0.000 2.079 130 L HA -0.189 4.151 4.340 0.000 0.000 0.210 130 L C 2.159 178.902 176.870 -0.212 0.000 1.081 130 L CA 1.816 56.479 54.840 -0.295 0.000 0.752 130 L CB -0.936 40.777 42.059 -0.577 0.000 0.896 130 L HN 0.238 nan 8.230 nan 0.000 0.433 131 N N -0.351 118.264 118.700 -0.142 0.000 2.120 131 N HA -0.178 4.562 4.740 0.000 0.000 0.188 131 N C 1.606 177.071 175.510 -0.075 0.000 1.024 131 N CA 1.440 54.439 53.050 -0.085 0.000 0.852 131 N CB -0.031 38.427 38.487 -0.048 0.000 1.003 131 N HN 0.456 nan 8.380 nan 0.000 0.424 132 E N 0.092 120.259 120.200 -0.056 0.000 2.268 132 E HA -0.043 4.307 4.350 0.000 0.000 0.195 132 E C 1.600 178.160 176.600 -0.067 0.000 0.995 132 E CA 0.661 57.034 56.400 -0.045 0.000 0.836 132 E CB -0.178 29.518 29.700 -0.005 0.000 0.763 132 E HN 0.386 nan 8.360 nan 0.000 0.491 133 T N 0.620 115.111 114.554 -0.105 0.000 2.851 133 T HA -0.044 4.306 4.350 0.000 0.000 0.262 133 T C 2.178 176.742 174.700 -0.227 0.000 1.043 133 T CA 0.844 62.820 62.100 -0.206 0.000 1.140 133 T CB -0.057 68.507 68.868 -0.505 0.000 0.872 133 T HN -0.026 nan 8.240 nan 0.000 0.446 134 V N 2.181 121.970 119.914 -0.209 0.000 2.358 134 V HA -0.157 3.963 4.120 0.000 0.000 0.246 134 V C 2.535 178.579 176.094 -0.085 0.000 1.047 134 V CA 1.609 63.825 62.300 -0.140 0.000 1.035 134 V CB -0.624 31.142 31.823 -0.094 0.000 0.658 134 V HN 0.460 nan 8.190 nan 0.000 0.452 135 K N 0.706 121.051 120.400 -0.090 0.000 2.009 135 K HA -0.259 4.061 4.320 0.000 0.000 0.210 135 K C 1.958 178.466 176.600 -0.154 0.000 1.049 135 K CA 2.303 58.517 56.287 -0.121 0.000 0.929 135 K CB -0.415 31.983 32.500 -0.170 0.000 0.714 135 K HN 0.562 nan 8.250 nan 0.000 0.440 136 N N 0.721 119.336 118.700 -0.141 0.000 2.166 136 N HA -0.167 4.573 4.740 0.000 0.000 0.186 136 N C 2.037 177.505 175.510 -0.071 0.000 1.019 136 N CA 1.674 54.659 53.050 -0.109 0.000 0.856 136 N CB -0.155 38.289 38.487 -0.073 0.000 0.993 136 N HN 0.455 nan 8.380 nan 0.000 0.426 137 M N -0.092 119.462 119.600 -0.078 0.000 2.394 137 M HA 0.057 4.537 4.480 0.000 0.000 0.264 137 M C 1.475 177.767 176.300 -0.013 0.000 1.073 137 M CA 1.332 56.597 55.300 -0.059 0.000 1.111 137 M CB 0.158 32.711 32.600 -0.078 0.000 1.401 137 M HN -0.150 nan 8.290 nan 0.000 0.448 138 S N 1.192 116.897 115.700 0.009 0.000 2.425 138 S HA 0.027 4.497 4.470 0.000 0.000 0.225 138 S C 1.408 176.090 174.600 0.137 0.000 1.024 138 S CA 1.326 59.577 58.200 0.086 0.000 0.951 138 S CB -0.414 62.851 63.200 0.108 0.000 0.796 138 S HN 0.664 nan 8.310 nan 0.000 0.498 139 N N 0.856 119.608 118.700 0.087 0.000 2.207 139 N HA 0.027 4.767 4.740 0.000 0.000 0.182 139 N C 1.650 177.203 175.510 0.072 0.000 1.020 139 N CA 0.805 53.944 53.050 0.148 0.000 0.858 139 N CB 0.082 38.601 38.487 0.053 0.000 0.991 139 N HN 0.267 nan 8.380 nan 0.000 0.427 140 K N -0.857 119.556 120.400 0.021 0.000 2.308 140 K HA 0.199 4.519 4.320 0.000 0.000 0.197 140 K C 1.001 177.591 176.600 -0.016 0.000 1.049 140 K CA 0.630 56.920 56.287 0.004 0.000 0.991 140 K CB 0.781 33.282 32.500 0.002 0.000 0.836 140 K HN 0.236 nan 8.250 nan 0.000 0.500 141 G N 1.710 110.500 108.800 -0.018 0.000 2.213 141 G HA2 -0.250 3.710 3.960 0.000 0.000 0.236 141 G HA3 -0.250 3.710 3.960 0.000 0.000 0.236 141 G C 0.052 174.920 174.900 -0.052 0.000 0.991 141 G CA 0.150 45.235 45.100 -0.025 0.000 0.629 141 G HN 0.310 nan 8.290 nan 0.000 0.517 142 I N -0.570 119.947 120.570 -0.089 0.000 2.800 142 I HA 0.610 4.780 4.170 0.000 0.000 0.294 142 I C -2.149 173.832 176.117 -0.227 0.000 1.538 142 I CA -0.887 60.297 61.300 -0.194 0.000 1.010 142 I CB 2.117 39.945 38.000 -0.287 0.000 1.381 142 I HN 0.041 nan 8.210 nan 0.000 0.462 143 E N 4.527 124.564 120.200 -0.272 0.000 2.263 143 E HA 0.469 4.819 4.350 0.000 0.000 0.268 143 E C -2.160 174.330 176.600 -0.184 0.000 0.884 143 E CA -0.318 55.981 56.400 -0.169 0.000 0.766 143 E CB 1.336 31.001 29.700 -0.059 0.000 1.196 143 E HN 0.398 nan 8.360 nan 0.000 0.416 144 Y N 3.001 123.395 120.300 0.157 0.000 2.361 144 Y HA 0.629 5.179 4.550 0.000 0.000 0.332 144 Y C -0.330 175.798 175.900 0.379 0.000 1.101 144 Y CA -0.736 57.471 58.100 0.178 0.000 1.137 144 Y CB 1.110 39.675 38.460 0.174 0.000 1.207 144 Y HN 0.517 nan 8.280 nan 0.000 0.463 145 W N 3.594 125.125 121.300 0.384 0.000 3.138 145 W HA 0.420 5.080 4.660 0.000 0.000 0.331 145 W C -2.008 174.625 176.519 0.189 0.000 1.166 145 W CA -1.728 55.825 57.345 0.348 0.000 1.212 145 W CB 0.278 29.957 29.460 0.366 0.000 1.399 145 W HN 0.586 nan 8.180 nan 0.000 0.514 146 H N 5.177 124.388 119.070 0.234 0.000 2.476 146 H HA 0.461 5.017 4.556 0.000 0.000 0.328 146 H C -2.458 172.871 175.328 0.002 0.000 1.073 146 H CA -2.206 53.758 56.048 -0.141 0.000 1.229 146 H CB 2.335 31.595 29.762 -0.837 0.000 1.432 146 H HN 0.194 nan 8.280 nan 0.000 0.477 147 P HA 0.202 nan 4.420 nan 0.000 0.285 147 P C -1.239 175.761 177.300 -0.500 0.000 1.259 147 P CA -0.208 62.606 63.100 -0.477 0.000 0.794 147 P CB 0.572 32.058 31.700 -0.356 0.000 0.940 148 F N 0.568 120.258 119.950 -0.433 0.000 2.650 148 F HA 0.458 4.985 4.527 -0.000 0.000 0.310 148 F C -1.454 174.341 175.800 -0.009 0.000 1.112 148 F CA -1.629 56.373 58.000 0.003 0.000 0.986 148 F CB 0.967 40.027 39.000 0.100 0.000 1.285 148 F HN 0.166 nan 8.300 nan 0.000 0.440 149 V N 2.901 122.861 119.914 0.077 0.000 2.470 149 V HA 0.450 4.570 4.120 0.000 0.000 0.276 149 V C 0.326 176.333 176.094 -0.144 0.000 1.040 149 V CA 1.031 63.307 62.300 -0.040 0.000 1.008 149 V CB 0.181 32.111 31.823 0.178 0.000 0.990 149 V HN 1.159 nan 8.190 nan 0.000 0.477 150 D N 3.839 124.072 120.400 -0.277 0.000 2.354 150 D HA 0.378 5.018 4.640 0.000 0.000 0.238 150 D C 1.235 177.531 176.300 -0.007 0.000 1.250 150 D CA 0.418 54.305 54.000 -0.189 0.000 0.911 150 D CB 0.347 41.036 40.800 -0.185 0.000 1.163 150 D HN 1.132 nan 8.370 nan 0.000 0.456 151 E N -1.290 118.931 120.200 0.035 0.000 2.204 151 E HA 0.119 4.469 4.350 0.000 0.000 0.195 151 E C 2.129 178.752 176.600 0.039 0.000 0.990 151 E CA 1.901 58.333 56.400 0.054 0.000 0.821 151 E CB -1.116 28.621 29.700 0.062 0.000 0.750 151 E HN 0.922 nan 8.360 nan 0.000 0.477 152 E N -0.802 119.414 120.200 0.027 0.000 2.481 152 E HA 0.365 4.715 4.350 0.000 0.000 0.195 152 E C 1.891 178.520 176.600 0.048 0.000 1.047 152 E CA 1.109 57.529 56.400 0.033 0.000 0.867 152 E CB -0.602 29.114 29.700 0.027 0.000 0.858 152 E HN 1.507 nan 8.360 nan 0.000 0.513 153 G N -0.244 108.590 108.800 0.056 0.000 2.176 153 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 153 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 153 G C 0.197 175.204 174.900 0.179 0.000 0.986 153 G CA 0.251 45.409 45.100 0.097 0.000 0.643 153 G HN 0.383 nan 8.290 nan 0.000 0.522 154 E N -0.620 119.655 120.200 0.124 0.000 2.283 154 E HA 0.556 4.906 4.350 0.000 0.000 0.267 154 E C -0.275 176.316 176.600 -0.015 0.000 1.045 154 E CA -0.980 55.513 56.400 0.155 0.000 0.884 154 E CB 1.086 30.844 29.700 0.097 0.000 1.106 154 E HN 0.129 nan 8.360 nan 0.000 0.408 155 F N 1.881 121.615 119.950 -0.361 0.000 2.495 155 F HA 0.119 4.646 4.527 -0.000 0.000 0.365 155 F C 0.215 175.837 175.800 -0.295 0.000 1.090 155 F CA 0.550 58.188 58.000 -0.604 0.000 1.235 155 F CB 0.490 38.929 39.000 -0.935 0.000 1.119 155 F HN 0.156 nan 8.300 nan 0.000 0.562 156 D N 3.962 123.737 120.400 -1.041 0.000 2.602 156 D HA 0.346 4.986 4.640 0.000 0.000 0.236 156 D C -1.694 174.165 176.300 -0.735 0.000 1.209 156 D CA -0.200 53.308 54.000 -0.821 0.000 0.831 156 D CB 1.770 41.994 40.800 -0.960 0.000 1.478 156 D HN 0.416 nan 8.370 nan 0.000 0.438 157 Y N -1.032 119.057 120.300 -0.352 0.000 2.504 157 Y HA 0.766 5.316 4.550 0.000 0.000 0.344 157 Y C -1.472 174.435 175.900 0.012 0.000 1.023 157 Y CA -1.029 56.969 58.100 -0.169 0.000 1.020 157 Y CB 1.349 39.635 38.460 -0.290 0.000 1.282 157 Y HN 0.058 nan 8.280 nan 0.000 0.454 158 V N 4.418 124.436 119.914 0.173 0.000 2.888 158 V HA 0.323 4.443 4.120 0.000 0.000 0.309 158 V C -0.269 176.007 176.094 0.303 0.000 1.114 158 V CA -1.064 61.327 62.300 0.152 0.000 0.940 158 V CB 2.453 34.374 31.823 0.164 0.000 1.021 158 V HN 0.931 nan 8.190 nan 0.000 0.426 159 I N 3.313 124.064 120.570 0.301 0.000 2.710 159 I HA 0.120 4.290 4.170 0.000 0.000 0.286 159 I C -0.921 175.478 176.117 0.471 0.000 1.181 159 I CA 0.531 62.108 61.300 0.461 0.000 1.430 159 I CB 0.264 38.467 38.000 0.338 0.000 1.367 159 I HN 0.570 nan 8.210 nan 0.000 0.577 160 F N 9.187 129.315 119.950 0.295 0.000 2.453 160 F HA 0.431 4.958 4.527 -0.000 0.000 0.358 160 F C -2.065 173.857 175.800 0.203 0.000 1.129 160 F CA -2.646 55.476 58.000 0.202 0.000 1.200 160 F CB 0.438 39.563 39.000 0.209 0.000 1.431 160 F HN 0.292 nan 8.300 nan 0.000 0.503 161 P HA -0.099 nan 4.420 nan 0.000 0.257 161 P C 0.395 177.797 177.300 0.169 0.000 1.162 161 P CA 0.590 63.755 63.100 0.108 0.000 0.762 161 P CB 0.764 32.471 31.700 0.011 0.000 0.753 162 A N 4.874 127.823 122.820 0.214 0.000 2.019 162 A HA -0.206 4.114 4.320 0.000 0.000 0.219 162 A C 1.658 179.388 177.584 0.243 0.000 1.164 162 A CA 1.574 53.803 52.037 0.320 0.000 0.644 162 A CB -0.759 18.339 19.000 0.163 0.000 0.805 162 A HN 0.592 nan 8.150 nan 0.000 0.449 163 E N 0.455 120.752 120.200 0.163 0.000 2.418 163 E HA -0.099 4.251 4.350 0.000 0.000 0.197 163 E C 1.294 177.976 176.600 0.136 0.000 1.026 163 E CA 1.297 57.807 56.400 0.183 0.000 0.862 163 E CB -0.287 29.489 29.700 0.127 0.000 0.799 163 E HN 0.753 nan 8.360 nan 0.000 0.518 164 E N -0.339 119.885 120.200 0.039 0.000 2.452 164 E HA 0.098 4.448 4.350 0.000 0.000 0.197 164 E C -0.029 176.497 176.600 -0.122 0.000 1.022 164 E CA -0.037 56.322 56.400 -0.069 0.000 0.890 164 E CB 0.297 29.935 29.700 -0.104 0.000 0.918 164 E HN 0.176 nan 8.360 nan 0.000 0.496 165 M N 0.603 120.179 119.600 -0.041 0.000 2.409 165 M HA 0.422 4.902 4.480 0.000 0.000 0.329 165 M C -0.312 175.911 176.300 -0.128 0.000 1.180 165 M CA -0.558 54.706 55.300 -0.061 0.000 1.053 165 M CB 1.072 33.661 32.600 -0.018 0.000 1.586 165 M HN -0.132 nan 8.290 nan 0.000 0.461 166 I N 1.417 121.908 120.570 -0.131 0.000 2.534 166 I HA 0.438 4.608 4.170 0.000 0.000 0.286 166 I C -1.120 174.957 176.117 -0.066 0.000 1.094 166 I CA -0.526 60.725 61.300 -0.080 0.000 1.055 166 I CB 2.123 40.058 38.000 -0.107 0.000 1.225 166 I HN 0.232 nan 8.210 nan 0.000 0.435 167 V N 7.075 126.970 119.914 -0.030 0.000 2.483 167 V HA 0.583 4.703 4.120 0.000 0.000 0.297 167 V C -0.538 175.559 176.094 0.005 0.000 1.027 167 V CA -0.620 61.654 62.300 -0.044 0.000 0.855 167 V CB 2.391 34.159 31.823 -0.091 0.000 0.995 167 V HN 0.403 nan 8.190 nan 0.000 0.424 168 V N 4.657 124.572 119.914 0.002 0.000 2.841 168 V HA 0.905 5.025 4.120 0.000 0.000 0.310 168 V C -0.282 175.819 176.094 0.012 0.000 1.090 168 V CA -0.313 61.995 62.300 0.014 0.000 0.930 168 V CB 1.775 33.608 31.823 0.017 0.000 1.014 168 V HN 0.962 nan 8.190 nan 0.000 0.425 240 G N 0.477 109.394 108.800 0.195 0.000 2.659 240 G HA2 -0.102 3.858 3.960 0.000 0.000 0.212 240 G HA3 -0.102 3.858 3.960 0.000 0.000 0.212 240 G C 0.290 175.281 174.900 0.153 0.000 1.226 240 G CA 0.853 46.042 45.100 0.148 0.000 0.739 240 G HN 0.462 nan 8.290 nan 0.000 0.528 241 R N 0.261 120.867 120.500 0.176 0.000 2.596 241 R HA 1.009 5.349 4.340 0.000 0.000 0.267 241 R C 0.925 177.354 176.300 0.215 0.000 1.026 241 R CA 0.591 56.785 56.100 0.157 0.000 1.087 241 R CB -0.168 30.210 30.300 0.130 0.000 1.132 241 R HN 2.043 nan 8.270 nan 0.000 0.531 242 V N 1.486 121.513 119.914 0.189 0.000 2.720 242 V HA 0.296 4.416 4.120 0.000 0.000 0.307 242 V C -1.228 175.044 176.094 0.298 0.000 1.071 242 V CA -0.620 61.795 62.300 0.191 0.000 1.199 242 V CB 0.305 32.191 31.823 0.105 0.000 0.900 242 V HN 0.864 nan 8.190 nan 0.000 0.494 243 P HA 0.290 nan 4.420 nan 0.000 0.249 243 P C -0.411 176.951 177.300 0.104 0.000 1.544 243 P CA 0.273 63.564 63.100 0.319 0.000 0.932 243 P CB -0.447 31.481 31.700 0.380 0.000 1.524 244 I N -3.357 117.210 120.570 -0.005 0.000 2.689 244 I HA 0.566 4.736 4.170 0.000 0.000 0.299 244 I C -0.716 175.308 176.117 -0.154 0.000 1.059 244 I CA -1.893 59.351 61.300 -0.095 0.000 1.055 244 I CB 2.315 40.256 38.000 -0.099 0.000 1.243 244 I HN -0.365 nan 8.210 nan 0.000 0.425 245 I N 5.630 126.137 120.570 -0.106 0.000 2.328 245 I HA 0.409 4.579 4.170 0.000 0.000 0.287 245 I C -2.313 173.688 176.117 -0.194 0.000 1.012 245 I CA -1.915 59.252 61.300 -0.222 0.000 1.195 245 I CB 1.458 39.309 38.000 -0.249 0.000 1.350 245 I HN 0.385 nan 8.210 nan 0.000 0.464 246 P HA 0.208 nan 4.420 nan 0.000 0.281 246 P C -1.014 175.926 177.300 -0.599 0.000 1.252 246 P CA -0.086 62.888 63.100 -0.211 0.000 0.778 246 P CB 0.476 32.168 31.700 -0.013 0.000 0.895 247 F N 2.482 122.235 119.950 -0.329 0.000 2.347 247 F HA 0.348 4.875 4.527 -0.000 0.000 0.366 247 F C 1.170 176.812 175.800 -0.262 0.000 1.107 247 F CA -0.664 57.154 58.000 -0.304 0.000 1.058 247 F CB 1.535 40.292 39.000 -0.405 0.000 1.236 247 F HN -0.020 nan 8.300 nan 0.000 0.456 248 K N 1.942 122.311 120.400 -0.051 0.000 2.276 248 K HA 0.093 4.413 4.320 0.000 0.000 0.283 248 K C 0.741 177.330 176.600 -0.018 0.000 1.044 248 K CA -0.294 55.958 56.287 -0.057 0.000 0.944 248 K CB 1.093 33.565 32.500 -0.048 0.000 1.012 248 K HN 0.474 nan 8.250 nan 0.000 0.472 249 N N 2.438 121.126 118.700 -0.020 0.000 2.135 249 N HA -0.096 4.644 4.740 0.000 0.000 0.186 249 N C -0.133 175.390 175.510 0.023 0.000 1.027 249 N CA 1.412 54.467 53.050 0.007 0.000 0.849 249 N CB 0.357 38.856 38.487 0.021 0.000 1.002 249 N HN 0.560 nan 8.380 nan 0.000 0.425 250 N N -1.137 117.578 118.700 0.026 0.000 3.343 250 N HA 0.059 4.799 4.740 0.000 0.000 0.330 250 N C 0.327 175.848 175.510 0.018 0.000 1.560 250 N CA -0.438 52.632 53.050 0.034 0.000 0.752 250 N CB 0.201 38.740 38.487 0.088 0.000 1.863 250 N HN -0.136 nan 8.380 nan 0.000 0.636 251 E N 0.801 121.014 120.200 0.022 0.000 2.112 251 E HA -0.056 4.294 4.350 0.000 0.000 0.190 251 E C 0.621 177.234 176.600 0.022 0.000 0.979 251 E CA 1.465 57.874 56.400 0.016 0.000 0.814 251 E CB 0.014 29.722 29.700 0.013 0.000 0.762 251 E HN 0.494 nan 8.360 nan 0.000 0.460 252 E N -0.208 120.015 120.200 0.039 0.000 2.481 252 E HA 0.086 4.436 4.350 0.000 0.000 0.195 252 E C 0.393 177.001 176.600 0.014 0.000 1.047 252 E CA 0.333 56.752 56.400 0.032 0.000 0.867 252 E CB -0.160 29.573 29.700 0.054 0.000 0.858 252 E HN 0.203 nan 8.360 nan 0.000 0.513 253 M N -0.507 119.103 119.600 0.016 0.000 2.612 253 M HA -0.217 4.263 4.480 0.000 0.000 0.194 253 M C -0.237 176.051 176.300 -0.021 0.000 0.530 253 M CA 0.213 55.510 55.300 -0.005 0.000 0.548 253 M CB -2.124 30.470 32.600 -0.010 0.000 2.013 253 M HN 0.029 nan 8.290 nan 0.000 0.711 254 V N -2.415 117.483 119.914 -0.026 0.000 2.904 254 V HA 0.638 4.758 4.120 0.000 0.000 0.305 254 V C 0.963 177.014 176.094 -0.071 0.000 1.067 254 V CA -0.435 61.807 62.300 -0.096 0.000 1.044 254 V CB 1.742 33.437 31.823 -0.213 0.000 1.050 254 V HN 0.355 nan 8.190 nan 0.000 0.475 255 S N 0.512 116.136 115.700 -0.126 0.000 2.589 255 S HA 0.081 4.551 4.470 0.000 0.000 0.265 255 S C 0.817 175.366 174.600 -0.086 0.000 1.342 255 S CA 0.414 58.568 58.200 -0.076 0.000 1.005 255 S CB 0.558 63.692 63.200 -0.111 0.000 0.909 255 S HN 0.915 nan 8.310 nan 0.000 0.555 256 D N 1.185 121.634 120.400 0.081 0.000 2.178 256 D HA -0.074 4.566 4.640 0.000 0.000 0.201 256 D C 1.670 177.798 176.300 -0.288 0.000 0.980 256 D CA 0.825 54.941 54.000 0.194 0.000 0.842 256 D CB -0.199 40.835 40.800 0.390 0.000 0.948 256 D HN 0.426 nan 8.370 nan 0.000 0.472 257 L N 0.794 121.698 121.223 -0.533 0.000 2.351 257 L HA -0.198 4.142 4.340 0.000 0.000 0.220 257 L C 1.790 178.083 176.870 -0.961 0.000 1.127 257 L CA 1.514 55.722 54.840 -1.053 0.000 0.786 257 L CB -0.235 41.248 42.059 -0.960 0.000 0.914 257 L HN -0.154 nan 8.230 nan 0.000 0.443 258 K N -0.459 119.450 120.400 -0.819 0.000 2.148 258 K HA -0.122 4.198 4.320 0.000 0.000 0.204 258 K C 1.420 177.543 176.600 -0.795 0.000 1.050 258 K CA 1.750 57.537 56.287 -0.834 0.000 0.942 258 K CB -0.374 31.543 32.500 -0.971 0.000 0.724 258 K HN 0.428 nan 8.250 nan 0.000 0.446 259 F N -0.467 119.258 119.950 -0.375 0.000 2.797 259 F HA 0.135 4.662 4.527 0.000 0.000 0.302 259 F C 0.392 176.141 175.800 -0.085 0.000 1.130 259 F CA -0.210 57.677 58.000 -0.188 0.000 1.387 259 F CB 0.102 39.050 39.000 -0.086 0.000 1.107 259 F HN 0.115 nan 8.300 nan 0.000 0.577 260 Y N -2.959 117.349 120.300 0.013 0.000 2.858 260 Y HA 0.373 4.923 4.550 0.000 0.000 0.270 260 Y C 1.360 177.226 175.900 -0.056 0.000 1.063 260 Y CA -1.332 56.759 58.100 -0.015 0.000 1.263 260 Y CB -1.179 37.277 38.460 -0.007 0.000 1.378 260 Y HN -0.148 nan 8.280 nan 0.000 0.578 261 K N 1.469 121.754 120.400 -0.191 0.000 2.032 261 K HA -0.217 4.103 4.320 0.000 0.000 0.209 261 K C 0.880 177.463 176.600 -0.028 0.000 1.048 261 K CA 2.298 58.464 56.287 -0.203 0.000 0.927 261 K CB -0.209 32.054 32.500 -0.394 0.000 0.712 261 K HN 0.306 nan 8.250 nan 0.000 0.441 262 D N 0.926 121.314 120.400 -0.021 0.000 2.133 262 D HA -0.209 4.431 4.640 0.000 0.000 0.192 262 D C 1.969 178.316 176.300 0.079 0.000 1.001 262 D CA 1.204 55.219 54.000 0.026 0.000 0.844 262 D CB -0.184 40.625 40.800 0.015 0.000 0.944 262 D HN 0.241 nan 8.370 nan 0.000 0.447 263 L N 0.217 121.499 121.223 0.098 0.000 1.988 263 L HA -0.127 4.213 4.340 0.000 0.000 0.207 263 L C 2.658 179.625 176.870 0.161 0.000 1.071 263 L CA 0.751 55.655 54.840 0.107 0.000 0.744 263 L CB -0.501 41.596 42.059 0.065 0.000 0.893 263 L HN 0.016 nan 8.230 nan 0.000 0.433 264 I N 0.201 120.891 120.570 0.201 0.000 2.236 264 I HA -0.362 3.808 4.170 0.000 0.000 0.249 264 I C 2.119 178.436 176.117 0.334 0.000 1.102 264 I CA 1.315 62.796 61.300 0.303 0.000 1.365 264 I CB -0.493 37.763 38.000 0.427 0.000 1.051 264 I HN 0.342 nan 8.210 nan 0.000 0.420 265 D N 0.626 121.185 120.400 0.267 0.000 2.117 265 D HA -0.136 4.504 4.640 0.000 0.000 0.198 265 D C 1.947 178.365 176.300 0.197 0.000 0.982 265 D CA 1.113 55.256 54.000 0.237 0.000 0.828 265 D CB -0.427 40.476 40.800 0.171 0.000 0.967 265 D HN 0.292 nan 8.370 nan 0.000 0.464 266 N N 0.054 118.854 118.700 0.167 0.000 2.058 266 N HA -0.175 4.565 4.740 0.000 0.000 0.191 266 N C 1.753 177.351 175.510 0.147 0.000 1.037 266 N CA 0.639 53.767 53.050 0.130 0.000 0.848 266 N CB -0.775 37.773 38.487 0.100 0.000 1.021 266 N HN 0.274 nan 8.380 nan 0.000 0.422 267 Y N 1.803 122.137 120.300 0.056 0.000 2.069 267 Y HA -0.289 4.261 4.550 0.000 0.000 0.278 267 Y C 1.824 177.743 175.900 0.031 0.000 1.175 267 Y CA 1.973 60.085 58.100 0.020 0.000 1.134 267 Y CB -0.258 38.214 38.460 0.020 0.000 0.965 267 Y HN 0.073 nan 8.280 nan 0.000 0.498 268 D N -0.973 119.641 120.400 0.356 0.000 2.123 268 D HA -0.174 4.466 4.640 0.000 0.000 0.196 268 D C 2.358 178.780 176.300 0.202 0.000 0.992 268 D CA 1.729 55.937 54.000 0.346 0.000 0.833 268 D CB -0.418 40.572 40.800 0.316 0.000 0.954 268 D HN 0.279 nan 8.370 nan 0.000 0.455 269 S N -0.016 115.773 115.700 0.149 0.000 2.355 269 S HA -0.064 4.406 4.470 0.000 0.000 0.222 269 S C 2.172 176.813 174.600 0.068 0.000 1.031 269 S CA 0.457 58.715 58.200 0.098 0.000 0.993 269 S CB -0.114 63.135 63.200 0.082 0.000 0.859 269 S HN 0.249 nan 8.310 nan 0.000 0.453 270 I N 1.586 122.177 120.570 0.036 0.000 2.142 270 I HA -0.201 3.969 4.170 0.000 0.000 0.240 270 I C 2.538 178.663 176.117 0.013 0.000 1.078 270 I CA 1.342 62.639 61.300 -0.004 0.000 1.343 270 I CB -0.895 37.061 38.000 -0.073 0.000 1.046 270 I HN 0.307 nan 8.210 nan 0.000 0.405 271 T N -0.111 114.454 114.554 0.020 0.000 2.684 271 T HA -0.179 4.171 4.350 0.000 0.000 0.267 271 T C 2.037 176.801 174.700 0.106 0.000 1.036 271 T CA 1.848 63.997 62.100 0.081 0.000 1.148 271 T CB -0.351 68.656 68.868 0.232 0.000 0.863 271 T HN 0.259 nan 8.240 nan 0.000 0.436 272 S N 1.260 117.027 115.700 0.111 0.000 2.383 272 S HA -0.061 4.409 4.470 0.000 0.000 0.227 272 S C 2.518 177.163 174.600 0.075 0.000 1.026 272 S CA 0.894 59.145 58.200 0.085 0.000 0.981 272 S CB -0.372 62.875 63.200 0.078 0.000 0.818 272 S HN 0.446 nan 8.310 nan 0.000 0.472 273 S N 1.284 117.024 115.700 0.067 0.000 2.356 273 S HA -0.099 4.371 4.470 0.000 0.000 0.223 273 S C 2.135 176.773 174.600 0.065 0.000 1.032 273 S CA 1.511 59.745 58.200 0.055 0.000 1.005 273 S CB -0.632 62.592 63.200 0.040 0.000 0.867 273 S HN 0.570 nan 8.310 nan 0.000 0.449 274 T N 2.353 116.954 114.554 0.078 0.000 2.788 274 T HA 0.007 4.357 4.350 0.000 0.000 0.268 274 T C 1.804 176.638 174.700 0.223 0.000 1.044 274 T CA 0.945 63.114 62.100 0.115 0.000 1.139 274 T CB -0.217 68.728 68.868 0.129 0.000 0.867 274 T HN 0.207 nan 8.240 nan 0.000 0.454 275 M N 1.308 121.021 119.600 0.188 0.000 2.213 275 M HA -0.073 4.407 4.480 0.000 0.000 0.263 275 M C 1.617 178.022 176.300 0.174 0.000 1.062 275 M CA 1.306 56.721 55.300 0.191 0.000 1.105 275 M CB -0.980 31.673 32.600 0.088 0.000 1.385 275 M HN 0.160 nan 8.290 nan 0.000 0.417 276 D N -0.217 120.253 120.400 0.117 0.000 2.117 276 D HA -0.075 4.565 4.640 0.000 0.000 0.198 276 D C 2.101 178.457 176.300 0.093 0.000 0.982 276 D CA 1.116 55.169 54.000 0.089 0.000 0.828 276 D CB -0.178 40.658 40.800 0.060 0.000 0.967 276 D HN 0.186 nan 8.370 nan 0.000 0.464 277 S N -0.094 115.650 115.700 0.073 0.000 2.359 277 S HA -0.142 4.328 4.470 0.000 0.000 0.224 277 S C 1.801 176.402 174.600 0.001 0.000 1.035 277 S CA 0.722 58.926 58.200 0.006 0.000 1.018 277 S CB -0.421 62.729 63.200 -0.083 0.000 0.876 277 S HN 0.229 nan 8.310 nan 0.000 0.448 278 F N 1.167 121.129 119.950 0.020 0.000 2.216 278 F HA -0.091 4.436 4.527 0.000 0.000 0.300 278 F C 2.845 178.689 175.800 0.073 0.000 1.085 278 F CA 1.092 59.102 58.000 0.015 0.000 1.326 278 F CB -0.329 38.659 39.000 -0.021 0.000 1.027 278 F HN 0.158 nan 8.300 nan 0.000 0.497 279 S N -0.452 115.390 115.700 0.235 0.000 2.395 279 S HA -0.143 4.327 4.470 0.000 0.000 0.225 279 S C 1.585 176.257 174.600 0.120 0.000 1.027 279 S CA 1.264 59.555 58.200 0.152 0.000 0.965 279 S CB -0.253 63.007 63.200 0.099 0.000 0.812 279 S HN 0.258 nan 8.310 nan 0.000 0.482 280 D N 0.306 120.769 120.400 0.105 0.000 2.269 280 D HA 0.003 4.643 4.640 0.000 0.000 0.208 280 D C 1.341 177.683 176.300 0.070 0.000 0.963 280 D CA 0.403 54.441 54.000 0.064 0.000 0.864 280 D CB -0.335 40.491 40.800 0.042 0.000 0.936 280 D HN 0.438 nan 8.370 nan 0.000 0.505 281 F N 1.620 121.547 119.950 -0.038 0.000 2.269 281 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 281 F C 2.112 177.888 175.800 -0.039 0.000 1.082 281 F CA 1.077 59.041 58.000 -0.060 0.000 1.360 281 F CB 0.181 39.128 39.000 -0.089 0.000 1.041 281 F HN -0.171 nan 8.300 nan 0.000 0.512 282 Q N -0.060 119.795 119.800 0.092 0.000 2.119 282 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 282 Q C 0.695 176.646 176.000 -0.082 0.000 0.972 282 Q CA 0.938 56.749 55.803 0.013 0.000 0.847 282 Q CB -0.544 28.237 28.738 0.071 0.000 0.903 282 Q HN 0.414 nan 8.270 nan 0.000 0.433 283 Q N 1.184 120.939 119.800 -0.076 0.000 2.423 283 Q HA 0.225 4.565 4.340 0.000 0.000 0.235 283 Q C -0.409 175.491 176.000 -0.167 0.000 1.100 283 Q CA -0.124 55.624 55.803 -0.092 0.000 0.908 283 Q CB 0.022 28.730 28.738 -0.050 0.000 1.312 283 Q HN 0.291 nan 8.270 nan 0.000 0.497 284 I N 1.531 121.963 120.570 -0.230 0.000 2.588 284 I HA 0.056 4.226 4.170 0.000 0.000 0.283 284 I C 0.267 176.137 176.117 -0.410 0.000 1.119 284 I CA -0.192 60.878 61.300 -0.383 0.000 1.419 284 I CB 0.751 38.450 38.000 -0.502 0.000 1.394 284 I HN 0.060 nan 8.210 nan 0.000 0.562 285 V N 7.197 126.868 119.914 -0.406 0.000 2.409 285 V HA 0.307 4.427 4.120 0.000 0.000 0.291 285 V C -0.726 175.187 176.094 -0.302 0.000 1.020 285 V CA -0.522 61.619 62.300 -0.266 0.000 0.848 285 V CB 1.101 32.842 31.823 -0.136 0.000 0.990 285 V HN 0.380 nan 8.190 nan 0.000 0.430 286 Y N 3.552 123.839 120.300 -0.022 0.000 2.320 286 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 286 Y C 0.278 176.143 175.900 -0.058 0.000 1.055 286 Y CA -0.727 57.364 58.100 -0.014 0.000 1.143 286 Y CB 1.594 40.088 38.460 0.058 0.000 1.193 286 Y HN 0.320 nan 8.280 nan 0.000 0.477 287 V N 5.871 125.844 119.914 0.098 0.000 2.333 287 V HA 0.239 4.359 4.120 0.000 0.000 0.274 287 V C -0.223 175.886 176.094 0.024 0.000 1.028 287 V CA -0.719 61.597 62.300 0.027 0.000 0.851 287 V CB 0.722 32.551 31.823 0.011 0.000 1.000 287 V HN 0.596 nan 8.190 nan 0.000 0.456 288 L N 5.698 126.895 121.223 -0.043 0.000 2.264 288 L HA 0.526 4.866 4.340 0.000 0.000 0.287 288 L C 0.555 177.423 176.870 -0.003 0.000 1.039 288 L CA -0.234 54.571 54.840 -0.059 0.000 0.829 288 L CB 0.779 42.679 42.059 -0.265 0.000 1.211 288 L HN 0.702 nan 8.230 nan 0.000 0.427 289 K N 1.401 121.826 120.400 0.041 0.000 2.211 289 K HA 0.522 4.842 4.320 0.000 0.000 0.275 289 K C 0.731 177.375 176.600 0.074 0.000 1.024 289 K CA 0.172 56.487 56.287 0.046 0.000 0.887 289 K CB 0.612 33.134 32.500 0.037 0.000 1.084 289 K HN 0.780 nan 8.250 nan 0.000 0.463 290 N N 0.910 119.650 118.700 0.066 0.000 2.686 290 N HA -0.184 4.556 4.740 0.000 0.000 0.261 290 N C -0.060 175.511 175.510 0.103 0.000 1.001 290 N CA 1.231 54.321 53.050 0.066 0.000 0.764 290 N CB -2.218 36.292 38.487 0.037 0.000 0.898 290 N HN 1.296 nan 8.380 nan 0.000 0.544 291 Y N 0.131 120.423 120.300 -0.013 0.000 2.610 291 Y HA 0.314 4.864 4.550 -0.000 0.000 0.332 291 Y C 1.319 177.220 175.900 0.001 0.000 1.201 291 Y CA 0.558 58.653 58.100 -0.008 0.000 1.465 291 Y CB 0.680 39.117 38.460 -0.038 0.000 1.283 291 Y HN 0.547 nan 8.280 nan 0.000 0.563 292 D N 3.172 123.283 120.400 -0.482 0.000 2.097 292 D HA 0.002 4.642 4.640 0.000 0.000 0.197 292 D C 0.793 176.739 176.300 -0.589 0.000 0.984 292 D CA 1.309 55.052 54.000 -0.428 0.000 0.826 292 D CB -0.271 40.376 40.800 -0.255 0.000 0.973 292 D HN 0.779 nan 8.370 nan 0.000 0.460 293 G N -1.256 106.877 108.800 -1.112 0.000 2.441 293 G HA2 0.356 4.316 3.960 0.000 0.000 0.243 293 G HA3 0.356 4.316 3.960 0.000 0.000 0.243 293 G C 0.719 175.419 174.900 -0.334 0.000 1.281 293 G CA 0.371 45.090 45.100 -0.634 0.000 0.854 293 G HN 0.371 nan 8.290 nan 0.000 0.560 294 E N 0.809 120.938 120.200 -0.118 0.000 2.122 294 E HA 0.048 4.398 4.350 0.000 0.000 0.190 294 E C 1.509 178.142 176.600 0.054 0.000 0.977 294 E CA 0.851 57.239 56.400 -0.019 0.000 0.820 294 E CB -1.092 28.595 29.700 -0.021 0.000 0.770 294 E HN 1.059 nan 8.360 nan 0.000 0.462 295 N N 1.931 120.670 118.700 0.066 0.000 2.520 295 N HA 0.332 5.072 4.740 0.000 0.000 0.273 295 N C -1.494 174.124 175.510 0.180 0.000 1.155 295 N CA -0.676 52.434 53.050 0.100 0.000 0.967 295 N CB 0.418 38.952 38.487 0.077 0.000 1.092 295 N HN 0.151 nan 8.380 nan 0.000 0.457 296 P HA 0.084 nan 4.420 nan 0.000 0.230 296 P C 1.785 179.179 177.300 0.156 0.000 1.168 296 P CA 1.215 64.394 63.100 0.131 0.000 0.793 296 P CB 0.181 31.919 31.700 0.063 0.000 0.851 297 K N 0.681 121.159 120.400 0.129 0.000 2.002 297 K HA -0.165 4.155 4.320 0.000 0.000 0.209 297 K C 2.301 178.990 176.600 0.147 0.000 1.048 297 K CA 2.284 58.642 56.287 0.119 0.000 0.930 297 K CB -2.047 30.504 32.500 0.084 0.000 0.714 297 K HN 0.303 nan 8.250 nan 0.000 0.438 298 E N 0.197 120.492 120.200 0.158 0.000 2.097 298 E HA -0.175 4.175 4.350 0.000 0.000 0.196 298 E C 1.866 178.583 176.600 0.195 0.000 1.000 298 E CA 1.660 58.154 56.400 0.158 0.000 0.804 298 E CB -0.897 28.888 29.700 0.143 0.000 0.740 298 E HN 0.728 nan 8.360 nan 0.000 0.454 299 F N 2.048 122.069 119.950 0.118 0.000 2.051 299 F HA -0.174 4.353 4.527 -0.000 0.000 0.296 299 F C 2.687 178.479 175.800 -0.014 0.000 1.122 299 F CA 2.951 60.981 58.000 0.051 0.000 1.201 299 F CB -0.486 38.461 39.000 -0.089 0.000 0.978 299 F HN 0.226 nan 8.300 nan 0.000 0.472 300 T N 0.395 115.008 114.554 0.098 0.000 2.788 300 T HA -0.104 4.246 4.350 0.000 0.000 0.268 300 T C 2.134 176.780 174.700 -0.091 0.000 1.044 300 T CA 1.158 63.234 62.100 -0.040 0.000 1.139 300 T CB -0.964 67.977 68.868 0.121 0.000 0.867 300 T HN 0.382 nan 8.240 nan 0.000 0.454 301 A N 1.887 124.726 122.820 0.032 0.000 1.872 301 A HA -0.018 4.302 4.320 0.000 0.000 0.214 301 A C 2.221 179.887 177.584 0.136 0.000 1.187 301 A CA 1.425 53.553 52.037 0.151 0.000 0.614 301 A CB -0.934 18.181 19.000 0.192 0.000 0.826 301 A HN 0.560 nan 8.150 nan 0.000 0.442 302 N N -0.836 117.892 118.700 0.046 0.000 2.223 302 N HA -0.134 4.606 4.740 0.000 0.000 0.185 302 N C 1.644 177.124 175.510 -0.049 0.000 1.016 302 N CA 1.172 54.252 53.050 0.049 0.000 0.863 302 N CB -0.090 38.401 38.487 0.006 0.000 0.983 302 N HN 0.427 nan 8.380 nan 0.000 0.429 303 L N 0.513 121.569 121.223 -0.278 0.000 2.209 303 L HA 0.095 4.435 4.340 0.000 0.000 0.207 303 L C 2.074 178.785 176.870 -0.264 0.000 1.094 303 L CA 1.229 55.853 54.840 -0.360 0.000 0.790 303 L CB -0.176 41.446 42.059 -0.729 0.000 0.932 303 L HN -0.054 nan 8.230 nan 0.000 0.447 304 R N -2.190 118.140 120.500 -0.284 0.000 2.127 304 R HA -0.040 4.300 4.340 0.000 0.000 0.217 304 R C 1.537 177.524 176.300 -0.521 0.000 1.074 304 R CA 1.502 57.356 56.100 -0.410 0.000 0.991 304 R CB -0.061 29.932 30.300 -0.512 0.000 0.895 304 R HN 0.470 nan 8.270 nan 0.000 0.450 305 Y N -1.904 118.329 120.300 -0.112 0.000 2.535 305 Y HA 0.228 4.778 4.550 0.000 0.000 0.264 305 Y C 0.502 176.156 175.900 -0.409 0.000 1.087 305 Y CA -0.251 57.715 58.100 -0.222 0.000 1.285 305 Y CB 0.653 38.985 38.460 -0.214 0.000 1.200 305 Y HN -0.022 nan 8.280 nan 0.000 0.514 306 H N -1.442 117.663 119.070 0.059 0.000 2.670 306 H HA 0.399 4.955 4.556 0.000 0.000 0.361 306 H C 0.717 176.021 175.328 -0.040 0.000 1.169 306 H CA 0.283 56.339 56.048 0.013 0.000 1.198 306 H CB 1.836 31.607 29.762 0.015 0.000 1.700 306 H HN 0.139 nan 8.280 nan 0.000 0.542 307 S N 1.572 117.321 115.700 0.082 0.000 2.603 307 S HA 0.116 4.586 4.470 0.000 0.000 0.229 307 S C 0.922 175.519 174.600 -0.005 0.000 0.972 307 S CA 0.297 58.506 58.200 0.015 0.000 0.935 307 S CB -0.143 63.068 63.200 0.020 0.000 0.769 307 S HN 0.228 nan 8.310 nan 0.000 0.536 308 V N 1.481 121.401 119.914 0.010 0.000 2.532 308 V HA 0.569 4.689 4.120 0.000 0.000 0.295 308 V C -0.234 175.832 176.094 -0.047 0.000 1.041 308 V CA -0.696 61.599 62.300 -0.008 0.000 0.926 308 V CB 1.549 33.375 31.823 0.004 0.000 0.992 308 V HN 0.388 nan 8.190 nan 0.000 0.457 309 I N 3.265 123.825 120.570 -0.016 0.000 2.439 309 I HA 0.496 4.666 4.170 0.000 0.000 0.285 309 I C 0.272 176.450 176.117 0.101 0.000 1.021 309 I CA -0.556 60.767 61.300 0.039 0.000 1.091 309 I CB 1.712 39.731 38.000 0.033 0.000 1.242 309 I HN 0.745 nan 8.210 nan 0.000 0.439 310 K N 5.638 126.121 120.400 0.139 0.000 2.258 310 K HA 0.734 5.054 4.320 0.000 0.000 0.284 310 K C -0.941 175.720 176.600 0.101 0.000 1.051 310 K CA -0.335 55.999 56.287 0.077 0.000 0.923 310 K CB 1.542 34.049 32.500 0.011 0.000 1.046 310 K HN 0.399 nan 8.250 nan 0.000 0.474 311 V N 2.520 122.473 119.914 0.065 0.000 2.623 311 V HA 0.553 4.673 4.120 0.000 0.000 0.304 311 V C 0.208 176.312 176.094 0.016 0.000 1.054 311 V CA -0.283 62.058 62.300 0.069 0.000 0.882 311 V CB 1.796 33.686 31.823 0.112 0.000 1.002 311 V HN 1.167 nan 8.190 nan 0.000 0.424 312 S N 3.558 119.252 115.700 -0.010 0.000 2.753 312 S HA 0.988 5.458 4.470 0.000 0.000 0.302 312 S C 0.609 175.210 174.600 0.000 0.000 1.104 312 S CA 0.159 58.350 58.200 -0.014 0.000 0.968 312 S CB 1.519 64.695 63.200 -0.040 0.000 1.278 312 S HN 2.213 nan 8.310 nan 0.000 0.549 313 G N 0.803 109.600 108.800 -0.004 0.000 2.547 313 G HA2 -0.216 3.744 3.960 0.000 0.000 0.271 313 G HA3 -0.216 3.744 3.960 0.000 0.000 0.271 313 G C -0.333 174.572 174.900 0.008 0.000 1.209 313 G CA 0.447 45.549 45.100 0.002 0.000 0.959 313 G HN 0.796 nan 8.290 nan 0.000 0.563 314 D N 1.685 122.092 120.400 0.012 0.000 2.462 314 D HA 0.347 4.987 4.640 0.000 0.000 0.221 314 D C 1.464 177.777 176.300 0.021 0.000 1.173 314 D CA 0.788 54.796 54.000 0.014 0.000 0.831 314 D CB 0.254 41.061 40.800 0.011 0.000 1.001 314 D HN 0.638 nan 8.370 nan 0.000 0.499 315 G N 0.197 109.014 108.800 0.028 0.000 2.514 315 G HA2 0.511 4.471 3.960 0.000 0.000 0.245 315 G HA3 0.511 4.471 3.960 0.000 0.000 0.245 315 G C 0.458 175.386 174.900 0.046 0.000 1.488 315 G CA 0.356 45.479 45.100 0.039 0.000 1.063 315 G HN 0.322 nan 8.290 nan 0.000 0.557 316 G N -3.466 105.371 108.800 0.062 0.000 2.327 316 G HA2 0.463 4.423 3.960 0.000 0.000 0.291 316 G HA3 0.463 4.423 3.960 0.000 0.000 0.291 316 G C -2.006 172.943 174.900 0.081 0.000 1.290 316 G CA -0.021 45.120 45.100 0.068 0.000 0.857 316 G HN 1.179 nan 8.290 nan 0.000 0.520 317 V N 1.460 121.426 119.914 0.087 0.000 2.443 317 V HA 0.492 4.612 4.120 0.000 0.000 0.293 317 V C -1.101 175.053 176.094 0.101 0.000 1.021 317 V CA -0.886 61.479 62.300 0.110 0.000 0.848 317 V CB 1.592 33.503 31.823 0.147 0.000 0.998 317 V HN 0.653 nan 8.190 nan 0.000 0.424 318 D N 2.796 123.246 120.400 0.083 0.000 2.163 318 D HA 0.531 5.171 4.640 0.000 0.000 0.248 318 D C 0.165 176.495 176.300 0.051 0.000 1.035 318 D CA -0.018 54.014 54.000 0.053 0.000 0.872 318 D CB 2.500 43.316 40.800 0.026 0.000 1.183 318 D HN 0.669 nan 8.370 nan 0.000 0.445 319 T N -0.872 113.681 114.554 -0.002 0.000 2.895 319 T HA 0.668 5.018 4.350 0.000 0.000 0.283 319 T C -0.060 174.568 174.700 -0.121 0.000 1.014 319 T CA -0.866 61.170 62.100 -0.106 0.000 1.037 319 T CB 1.020 69.780 68.868 -0.179 0.000 1.006 319 T HN 0.178 nan 8.240 nan 0.000 0.468 320 L N 2.125 123.245 121.223 -0.171 0.000 2.333 320 L HA 0.641 4.981 4.340 0.000 0.000 0.280 320 L C 0.298 177.053 176.870 -0.192 0.000 1.004 320 L CA -0.882 53.875 54.840 -0.138 0.000 0.820 320 L CB 1.889 43.888 42.059 -0.100 0.000 1.247 320 L HN 0.633 nan 8.230 nan 0.000 0.416 321 R N 1.718 122.117 120.500 -0.168 0.000 2.686 321 R HA 0.723 5.063 4.340 0.000 0.000 0.286 321 R C -0.478 175.761 176.300 -0.101 0.000 0.969 321 R CA -0.600 55.365 56.100 -0.224 0.000 0.898 321 R CB 2.171 32.273 30.300 -0.329 0.000 1.183 321 R HN 0.740 nan 8.270 nan 0.000 0.456 322 A N 2.219 125.000 122.820 -0.064 0.000 2.498 322 A HA 0.029 4.349 4.320 0.000 0.000 0.239 322 A C -0.172 177.486 177.584 0.123 0.000 1.068 322 A CA 0.196 52.256 52.037 0.038 0.000 0.766 322 A CB 0.251 19.292 19.000 0.068 0.000 1.003 322 A HN 0.780 nan 8.150 nan 0.000 0.497 323 E N 1.385 121.616 120.200 0.052 0.000 2.249 323 E HA 0.464 4.814 4.350 0.000 0.000 0.280 323 E C -1.062 175.513 176.600 -0.042 0.000 1.016 323 E CA -0.352 56.062 56.400 0.024 0.000 0.830 323 E CB 0.576 30.275 29.700 -0.002 0.000 1.081 323 E HN 0.563 nan 8.360 nan 0.000 0.395 324 I N 6.660 127.144 120.570 -0.144 0.000 2.330 324 I HA 0.219 4.389 4.170 0.000 0.000 0.289 324 I C -1.720 174.273 176.117 -0.205 0.000 1.001 324 I CA -1.919 59.211 61.300 -0.283 0.000 1.193 324 I CB 1.496 39.105 38.000 -0.652 0.000 1.345 324 I HN 0.412 nan 8.210 nan 0.000 0.461 325 P HA 0.102 nan 4.420 nan 0.000 0.235 325 P C 1.104 178.368 177.300 -0.060 0.000 1.725 325 P CA -0.034 63.020 63.100 -0.076 0.000 0.894 325 P CB 0.347 32.021 31.700 -0.044 0.000 1.704 326 V N 0.267 120.133 119.914 -0.080 0.000 2.332 326 V HA -0.238 3.882 4.120 0.000 0.000 0.248 326 V C 2.186 178.274 176.094 -0.010 0.000 1.055 326 V CA 2.115 64.406 62.300 -0.015 0.000 1.038 326 V CB -0.685 31.146 31.823 0.013 0.000 0.651 326 V HN 0.227 nan 8.190 nan 0.000 0.450 327 D N 0.089 120.474 120.400 -0.025 0.000 2.078 327 D HA -0.108 4.532 4.640 0.000 0.000 0.193 327 D C 2.437 178.728 176.300 -0.015 0.000 0.990 327 D CA 1.891 55.881 54.000 -0.017 0.000 0.827 327 D CB -0.276 40.512 40.800 -0.020 0.000 0.975 327 D HN 0.467 nan 8.370 nan 0.000 0.451 328 S N 1.098 116.787 115.700 -0.019 0.000 2.368 328 S HA -0.129 4.341 4.470 0.000 0.000 0.225 328 S C 2.183 176.771 174.600 -0.020 0.000 1.030 328 S CA 1.172 59.361 58.200 -0.017 0.000 0.999 328 S CB -0.353 62.837 63.200 -0.017 0.000 0.844 328 S HN 0.356 nan 8.310 nan 0.000 0.459 329 A N 1.974 124.781 122.820 -0.023 0.000 1.883 329 A HA 0.084 4.404 4.320 0.000 0.000 0.217 329 A C 2.408 179.966 177.584 -0.043 0.000 1.186 329 A CA 1.800 53.817 52.037 -0.033 0.000 0.624 329 A CB -1.218 17.768 19.000 -0.023 0.000 0.822 329 A HN 0.579 nan 8.150 nan 0.000 0.444 330 A N -0.611 122.196 122.820 -0.022 0.000 2.015 330 A HA -0.091 4.229 4.320 0.000 0.000 0.219 330 A C 2.059 179.636 177.584 -0.012 0.000 1.163 330 A CA 1.951 53.979 52.037 -0.015 0.000 0.646 330 A CB -0.346 18.657 19.000 0.006 0.000 0.806 330 A HN 0.586 nan 8.150 nan 0.000 0.448 331 K N -0.419 119.973 120.400 -0.013 0.000 2.116 331 K HA -0.102 4.218 4.320 0.000 0.000 0.203 331 K C 1.927 178.521 176.600 -0.010 0.000 1.052 331 K CA 1.464 57.747 56.287 -0.008 0.000 0.952 331 K CB -0.060 32.435 32.500 -0.008 0.000 0.729 331 K HN 0.334 nan 8.250 nan 0.000 0.446 332 E N 0.727 120.914 120.200 -0.021 0.000 2.076 332 E HA -0.040 4.310 4.350 0.000 0.000 0.190 332 E C 1.790 178.372 176.600 -0.031 0.000 0.979 332 E CA 0.925 57.311 56.400 -0.023 0.000 0.807 332 E CB -0.124 29.559 29.700 -0.028 0.000 0.761 332 E HN 0.280 nan 8.360 nan 0.000 0.454 333 L N 0.676 121.855 121.223 -0.073 0.000 2.187 333 L HA -0.195 4.145 4.340 0.000 0.000 0.213 333 L C 2.462 179.347 176.870 0.025 0.000 1.100 333 L CA 1.528 56.295 54.840 -0.122 0.000 0.765 333 L CB -0.318 41.595 42.059 -0.244 0.000 0.904 333 L HN 0.317 nan 8.230 nan 0.000 0.437 334 E N 0.224 120.441 120.200 0.028 0.000 2.072 334 E HA -0.251 4.099 4.350 0.000 0.000 0.191 334 E C 2.356 178.986 176.600 0.050 0.000 0.985 334 E CA 0.896 57.329 56.400 0.055 0.000 0.801 334 E CB 0.091 29.809 29.700 0.031 0.000 0.750 334 E HN 0.288 nan 8.360 nan 0.000 0.452 335 R N 0.433 120.950 120.500 0.028 0.000 2.062 335 R HA -0.115 4.225 4.340 0.000 0.000 0.231 335 R C 2.421 178.738 176.300 0.028 0.000 1.136 335 R CA 1.530 57.642 56.100 0.019 0.000 0.948 335 R CB -0.369 29.936 30.300 0.008 0.000 0.845 335 R HN 0.210 nan 8.270 nan 0.000 0.430 336 I N 1.191 121.788 120.570 0.045 0.000 2.113 336 I HA -0.392 3.778 4.170 0.000 0.000 0.242 336 I C 2.865 179.002 176.117 0.033 0.000 1.064 336 I CA 1.668 63.004 61.300 0.061 0.000 1.320 336 I CB -0.457 37.623 38.000 0.133 0.000 1.028 336 I HN 0.427 nan 8.210 nan 0.000 0.406 337 Q N 0.390 120.253 119.800 0.105 0.000 2.112 337 Q HA -0.331 4.009 4.340 0.000 0.000 0.206 337 Q C 1.819 177.832 176.000 0.021 0.000 0.987 337 Q CA 2.620 58.429 55.803 0.010 0.000 0.858 337 Q CB -0.224 28.631 28.738 0.195 0.000 0.905 337 Q HN 0.611 nan 8.270 nan 0.000 0.420 338 D N -0.441 119.981 120.400 0.037 0.000 2.117 338 D HA -0.177 4.463 4.640 0.000 0.000 0.197 338 D C 1.436 177.736 176.300 -0.001 0.000 0.987 338 D CA 1.613 55.624 54.000 0.019 0.000 0.829 338 D CB 0.089 40.882 40.800 -0.013 0.000 0.961 338 D HN 0.302 nan 8.370 nan 0.000 0.460 339 E N -0.534 119.648 120.200 -0.030 0.000 2.106 339 E HA -0.110 4.240 4.350 0.000 0.000 0.192 339 E C 1.969 178.501 176.600 -0.114 0.000 0.984 339 E CA 0.264 56.632 56.400 -0.054 0.000 0.806 339 E CB -0.086 29.594 29.700 -0.034 0.000 0.750 339 E HN 0.225 nan 8.360 nan 0.000 0.458 340 L N 0.161 121.276 121.223 -0.179 0.000 2.043 340 L HA -0.227 4.113 4.340 0.000 0.000 0.212 340 L C 1.798 178.333 176.870 -0.558 0.000 1.075 340 L CA 1.833 56.451 54.840 -0.370 0.000 0.752 340 L CB -0.642 41.073 42.059 -0.573 0.000 0.891 340 L HN 0.201 nan 8.230 nan 0.000 0.432 341 Y N -0.791 119.251 120.300 -0.429 0.000 2.373 341 Y HA -0.167 4.383 4.550 0.000 0.000 0.293 341 Y C 2.465 178.117 175.900 -0.413 0.000 1.129 341 Y CA 1.271 59.087 58.100 -0.473 0.000 1.226 341 Y CB -0.064 38.233 38.460 -0.273 0.000 1.000 341 Y HN 0.190 nan 8.280 nan 0.000 0.549 342 K N -0.819 119.490 120.400 -0.151 0.000 2.044 342 K HA -0.044 4.276 4.320 0.000 0.000 0.204 342 K C 2.160 178.661 176.600 -0.165 0.000 1.045 342 K CA 1.183 57.389 56.287 -0.136 0.000 0.951 342 K CB -0.196 32.253 32.500 -0.086 0.000 0.738 342 K HN -0.031 nan 8.250 nan 0.000 0.443 343 S N 0.786 116.398 115.700 -0.147 0.000 2.465 343 S HA -0.110 4.360 4.470 0.000 0.000 0.241 343 S C 1.557 176.125 174.600 -0.053 0.000 1.000 343 S CA 1.143 59.305 58.200 -0.063 0.000 0.964 343 S CB -0.013 63.198 63.200 0.018 0.000 0.763 343 S HN 0.384 nan 8.310 nan 0.000 0.512 344 A N 0.072 122.684 122.820 -0.348 0.000 2.430 344 A HA 0.344 4.664 4.320 0.000 0.000 0.243 344 A C 0.514 177.855 177.584 -0.406 0.000 1.254 344 A CA -0.299 51.447 52.037 -0.484 0.000 0.914 344 A CB -0.117 17.988 19.000 -1.491 0.000 0.998 344 A HN 0.336 nan 8.150 nan 0.000 0.515 345 Q N -0.801 118.819 119.800 -0.300 0.000 2.426 345 Q HA -0.215 4.125 4.340 0.000 0.000 0.359 345 Q C 0.257 176.104 176.000 -0.255 0.000 1.381 345 Q CA 0.421 56.089 55.803 -0.225 0.000 1.060 345 Q CB -1.497 27.148 28.738 -0.156 0.000 1.253 345 Q HN 0.882 nan 8.270 nan 0.000 0.363 346 A N -0.418 122.211 122.820 -0.319 0.000 2.312 346 A HA 0.863 5.183 4.320 0.000 0.000 0.310 346 A C -0.519 176.997 177.584 -0.114 0.000 1.139 346 A CA -0.546 51.342 52.037 -0.249 0.000 0.886 346 A CB 1.626 20.351 19.000 -0.458 0.000 1.350 346 A HN 0.174 nan 8.150 nan 0.000 0.479 347 V N 1.306 121.174 119.914 -0.076 0.000 2.495 347 V HA 0.371 4.491 4.120 0.000 0.000 0.298 347 V C -1.129 174.964 176.094 -0.001 0.000 1.031 347 V CA -0.401 61.779 62.300 -0.201 0.000 0.871 347 V CB 1.665 33.143 31.823 -0.575 0.000 0.988 347 V HN 0.886 nan 8.190 nan 0.000 0.432 348 D N 3.949 124.238 120.400 -0.185 0.000 2.427 348 D HA 0.236 4.876 4.640 0.000 0.000 0.226 348 D C 0.503 176.671 176.300 -0.219 0.000 1.076 348 D CA -0.390 53.412 54.000 -0.330 0.000 0.849 348 D CB 0.783 40.965 40.800 -1.031 0.000 1.052 348 D HN 0.702 nan 8.370 nan 0.000 0.515 349 N N 1.952 120.593 118.700 -0.098 0.000 2.295 349 N HA 0.018 4.758 4.740 0.000 0.000 0.221 349 N C 0.001 175.486 175.510 -0.042 0.000 1.129 349 N CA -0.579 52.428 53.050 -0.071 0.000 0.836 349 N CB 0.374 38.841 38.487 -0.033 0.000 1.040 349 N HN 0.048 nan 8.380 nan 0.000 0.494 350 S N 2.595 118.260 115.700 -0.059 0.000 2.537 350 S HA 0.033 4.503 4.470 0.000 0.000 0.280 350 S C -1.854 172.722 174.600 -0.041 0.000 1.335 350 S CA -0.394 57.782 58.200 -0.040 0.000 1.025 350 S CB 0.086 63.251 63.200 -0.059 0.000 0.836 350 S HN 0.348 nan 8.310 nan 0.000 0.523 351 P HA 0.317 nan 4.420 nan 0.000 0.278 351 P C -0.677 176.607 177.300 -0.026 0.000 1.238 351 P CA -0.468 62.621 63.100 -0.018 0.000 0.794 351 P CB 0.496 32.192 31.700 -0.007 0.000 0.955 352 E N 1.264 121.449 120.200 -0.024 0.000 2.129 352 E HA 0.100 4.450 4.350 0.000 0.000 0.283 352 E C 0.660 177.249 176.600 -0.018 0.000 1.080 352 E CA 0.085 56.468 56.400 -0.027 0.000 0.867 352 E CB -0.015 29.669 29.700 -0.027 0.000 1.056 352 E HN 0.344 nan 8.360 nan 0.000 0.404 353 T N 4.047 118.590 114.554 -0.019 0.000 2.624 353 T HA -0.162 4.188 4.350 0.000 0.000 0.268 353 T C 1.144 175.837 174.700 -0.012 0.000 1.041 353 T CA 0.906 62.997 62.100 -0.014 0.000 1.159 353 T CB -0.176 68.683 68.868 -0.015 0.000 0.863 353 T HN 0.411 nan 8.240 nan 0.000 0.434 354 I N 2.225 122.786 120.570 -0.015 0.000 2.556 354 I HA 0.256 4.426 4.170 0.000 0.000 0.284 354 I C 1.378 177.489 176.117 -0.009 0.000 1.114 354 I CA -0.488 60.804 61.300 -0.012 0.000 1.418 354 I CB 0.038 38.029 38.000 -0.015 0.000 1.394 354 I HN 0.215 nan 8.210 nan 0.000 0.552 355 G N 4.283 113.080 108.800 -0.006 0.000 3.316 355 G HA2 0.357 4.317 3.960 0.000 0.000 0.255 355 G HA3 0.357 4.317 3.960 0.000 0.000 0.255 355 G C 0.802 175.701 174.900 -0.002 0.000 0.880 355 G CA 0.114 45.212 45.100 -0.003 0.000 1.956 355 G HN 0.960 nan 8.290 nan 0.000 0.634 356 G N -0.077 108.721 108.800 -0.004 0.000 2.597 356 G HA2 0.200 4.160 3.960 0.000 0.000 0.196 356 G HA3 0.200 4.160 3.960 0.000 0.000 0.196 356 G C 1.501 176.401 174.900 0.001 0.000 1.176 356 G CA 0.747 45.846 45.100 -0.002 0.000 0.747 356 G HN 0.532 nan 8.290 nan 0.000 0.821 357 G N 1.372 110.171 108.800 -0.002 0.000 2.591 357 G HA2 0.042 4.002 3.960 0.000 0.000 0.218 357 G HA3 0.042 4.002 3.960 0.000 0.000 0.218 357 G C 1.676 176.583 174.900 0.012 0.000 1.113 357 G CA 1.607 46.708 45.100 0.002 0.000 0.740 357 G HN 0.679 nan 8.290 nan 0.000 0.569 358 A N 0.332 123.159 122.820 0.012 0.000 1.897 358 A HA 0.173 4.493 4.320 0.000 0.000 0.215 358 A C 1.934 179.529 177.584 0.017 0.000 1.181 358 A CA 1.535 53.582 52.037 0.016 0.000 0.620 358 A CB -0.816 18.193 19.000 0.015 0.000 0.821 358 A HN 0.509 nan 8.150 nan 0.000 0.443 359 T N -2.729 111.833 114.554 0.013 0.000 2.855 359 T HA 0.390 4.740 4.350 0.000 0.000 0.314 359 T C 1.509 176.218 174.700 0.014 0.000 1.077 359 T CA -0.082 62.025 62.100 0.012 0.000 1.095 359 T CB 0.906 69.779 68.868 0.009 0.000 0.987 359 T HN 0.458 nan 8.240 nan 0.000 0.546 360 G N 1.987 110.794 108.800 0.010 0.000 2.631 360 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 360 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 360 G C -0.849 174.060 174.900 0.015 0.000 1.214 360 G CA 0.999 46.105 45.100 0.009 0.000 0.785 360 G HN 0.680 nan 8.290 nan 0.000 0.596 361 P HA 0.052 nan 4.420 nan 0.000 0.218 361 P C 2.066 179.376 177.300 0.017 0.000 1.149 361 P CA 1.776 64.884 63.100 0.013 0.000 0.817 361 P CB -0.162 31.543 31.700 0.007 0.000 0.785 362 A N -0.654 122.176 122.820 0.016 0.000 1.930 362 A HA -0.125 4.195 4.320 0.000 0.000 0.217 362 A C 2.179 179.780 177.584 0.029 0.000 1.175 362 A CA 1.291 53.336 52.037 0.014 0.000 0.627 362 A CB -1.537 17.469 19.000 0.009 0.000 0.815 362 A HN 0.125 nan 8.150 nan 0.000 0.443 363 L N -1.331 119.920 121.223 0.048 0.000 2.095 363 L HA -0.115 4.225 4.340 0.000 0.000 0.204 363 L C 2.577 179.527 176.870 0.134 0.000 1.080 363 L CA 1.494 56.391 54.840 0.094 0.000 0.759 363 L CB -0.407 41.703 42.059 0.085 0.000 0.914 363 L HN 0.504 nan 8.230 nan 0.000 0.439 364 E N 0.572 120.822 120.200 0.083 0.000 2.058 364 E HA -0.249 4.101 4.350 0.000 0.000 0.194 364 E C 2.156 178.806 176.600 0.083 0.000 0.997 364 E CA 1.361 57.810 56.400 0.082 0.000 0.801 364 E CB 0.146 29.870 29.700 0.041 0.000 0.746 364 E HN 0.235 nan 8.360 nan 0.000 0.450 365 K N 0.049 120.476 120.400 0.045 0.000 2.152 365 K HA -0.200 4.120 4.320 0.000 0.000 0.206 365 K C 2.220 178.821 176.600 0.002 0.000 1.048 365 K CA 1.035 57.332 56.287 0.017 0.000 0.933 365 K CB -0.218 32.282 32.500 -0.001 0.000 0.721 365 K HN 0.176 nan 8.250 nan 0.000 0.447 366 L N -0.154 121.076 121.223 0.013 0.000 2.027 366 L HA -0.167 4.173 4.340 0.000 0.000 0.206 366 L C 1.814 178.604 176.870 -0.132 0.000 1.074 366 L CA 1.705 56.505 54.840 -0.067 0.000 0.745 366 L CB -0.392 41.634 42.059 -0.055 0.000 0.898 366 L HN 0.096 nan 8.230 nan 0.000 0.433 367 Y N -0.455 119.819 120.300 -0.043 0.000 2.546 367 Y HA 0.108 4.658 4.550 -0.000 0.000 0.287 367 Y C 2.329 178.192 175.900 -0.062 0.000 1.158 367 Y CA 0.485 58.547 58.100 -0.063 0.000 1.307 367 Y CB -0.652 37.795 38.460 -0.022 0.000 1.036 367 Y HN 0.321 nan 8.280 nan 0.000 0.532 368 A N 0.524 123.386 122.820 0.069 0.000 1.909 368 A HA -0.269 4.051 4.320 0.000 0.000 0.221 368 A C 2.196 179.778 177.584 -0.003 0.000 1.223 368 A CA 2.174 54.229 52.037 0.030 0.000 0.658 368 A CB -1.027 17.975 19.000 0.002 0.000 0.831 368 A HN 0.509 nan 8.150 nan 0.000 0.462 369 L N -1.723 119.471 121.223 -0.048 0.000 2.109 369 L HA -0.102 4.238 4.340 0.000 0.000 0.207 369 L C 2.581 179.402 176.870 -0.081 0.000 1.086 369 L CA 1.129 55.925 54.840 -0.073 0.000 0.760 369 L CB -0.407 41.589 42.059 -0.104 0.000 0.910 369 L HN 0.495 nan 8.230 nan 0.000 0.437 370 L N -0.230 120.930 121.223 -0.106 0.000 2.093 370 L HA -0.195 4.145 4.340 0.000 0.000 0.208 370 L C 2.051 178.893 176.870 -0.047 0.000 1.085 370 L CA 1.754 56.508 54.840 -0.143 0.000 0.755 370 L CB -0.593 41.285 42.059 -0.301 0.000 0.904 370 L HN 0.169 nan 8.230 nan 0.000 0.435 371 D N -0.634 119.792 120.400 0.044 0.000 2.182 371 D HA -0.199 4.441 4.640 0.000 0.000 0.201 371 D C 2.164 178.504 176.300 0.068 0.000 0.986 371 D CA 1.232 55.317 54.000 0.140 0.000 0.847 371 D CB 0.049 40.935 40.800 0.143 0.000 0.942 371 D HN 0.308 nan 8.370 nan 0.000 0.467 372 L N 1.351 122.583 121.223 0.015 0.000 1.976 372 L HA -0.147 4.193 4.340 0.000 0.000 0.209 372 L C 2.260 179.117 176.870 -0.021 0.000 1.071 372 L CA 1.740 56.571 54.840 -0.015 0.000 0.746 372 L CB -0.401 41.633 42.059 -0.042 0.000 0.890 372 L HN -0.157 nan 8.230 nan 0.000 0.432 373 K N -0.669 119.712 120.400 -0.032 0.000 2.097 373 K HA -0.169 4.151 4.320 0.000 0.000 0.206 373 K C 1.876 178.481 176.600 0.008 0.000 1.049 373 K CA 1.298 57.565 56.287 -0.033 0.000 0.933 373 K CB -0.156 32.316 32.500 -0.047 0.000 0.717 373 K HN 0.428 nan 8.250 nan 0.000 0.442 374 A N 1.405 124.263 122.820 0.063 0.000 1.933 374 A HA -0.175 4.145 4.320 0.000 0.000 0.218 374 A C 1.723 179.317 177.584 0.017 0.000 1.175 374 A CA 1.724 53.831 52.037 0.117 0.000 0.628 374 A CB -0.559 18.637 19.000 0.327 0.000 0.814 374 A HN 0.405 nan 8.150 nan 0.000 0.444 375 N N -0.553 118.150 118.700 0.004 0.000 2.080 375 N HA -0.101 4.639 4.740 0.000 0.000 0.189 375 N C 1.725 177.198 175.510 -0.062 0.000 1.036 375 N CA 1.726 54.752 53.050 -0.040 0.000 0.846 375 N CB -0.410 38.063 38.487 -0.024 0.000 1.015 375 N HN 0.501 nan 8.380 nan 0.000 0.423 376 M N 0.396 119.967 119.600 -0.048 0.000 2.082 376 M HA -0.188 4.292 4.480 0.000 0.000 0.258 376 M C 2.065 178.331 176.300 -0.056 0.000 1.071 376 M CA 1.873 57.142 55.300 -0.050 0.000 1.103 376 M CB -0.273 32.297 32.600 -0.049 0.000 1.307 376 M HN 0.249 nan 8.290 nan 0.000 0.409 377 A N -0.418 122.373 122.820 -0.048 0.000 1.948 377 A HA -0.277 4.043 4.320 0.000 0.000 0.220 377 A C 1.881 179.400 177.584 -0.108 0.000 1.177 377 A CA 2.255 54.263 52.037 -0.049 0.000 0.636 377 A CB -0.946 18.044 19.000 -0.018 0.000 0.815 377 A HN 0.649 nan 8.150 nan 0.000 0.449 378 E N -0.412 119.676 120.200 -0.187 0.000 2.017 378 E HA -0.231 4.119 4.350 0.000 0.000 0.193 378 E C 2.291 178.736 176.600 -0.257 0.000 0.997 378 E CA 1.221 57.386 56.400 -0.391 0.000 0.804 378 E CB -0.172 29.224 29.700 -0.508 0.000 0.757 378 E HN 0.569 nan 8.360 nan 0.000 0.448 379 R N 0.195 120.603 120.500 -0.154 0.000 2.133 379 R HA -0.225 4.115 4.340 0.000 0.000 0.245 379 R C 2.414 178.693 176.300 -0.035 0.000 1.137 379 R CA 2.053 58.107 56.100 -0.076 0.000 0.947 379 R CB -0.291 29.979 30.300 -0.050 0.000 0.865 379 R HN 0.003 nan 8.270 nan 0.000 0.437 380 K N 0.447 120.828 120.400 -0.032 0.000 2.097 380 K HA -0.059 4.261 4.320 0.000 0.000 0.206 380 K C 1.913 178.545 176.600 0.054 0.000 1.049 380 K CA 1.204 57.492 56.287 0.002 0.000 0.933 380 K CB -0.219 32.279 32.500 -0.004 0.000 0.717 380 K HN 0.202 nan 8.250 nan 0.000 0.442 381 I N 0.082 120.680 120.570 0.048 0.000 2.286 381 I HA -0.254 3.916 4.170 0.000 0.000 0.245 381 I C 2.148 178.426 176.117 0.268 0.000 1.104 381 I CA 1.018 62.415 61.300 0.162 0.000 1.397 381 I CB -0.099 37.942 38.000 0.068 0.000 1.072 381 I HN 0.120 nan 8.210 nan 0.000 0.417 382 R N 0.795 121.398 120.500 0.173 0.000 2.080 382 R HA -0.180 4.160 4.340 0.000 0.000 0.236 382 R C 2.495 178.924 176.300 0.216 0.000 1.137 382 R CA 1.616 57.868 56.100 0.254 0.000 0.943 382 R CB -0.694 29.699 30.300 0.155 0.000 0.846 382 R HN 0.351 nan 8.270 nan 0.000 0.431 383 A N 0.940 123.830 122.820 0.118 0.000 1.896 383 A HA -0.220 4.100 4.320 0.000 0.000 0.220 383 A C 2.437 180.037 177.584 0.027 0.000 1.206 383 A CA 2.230 54.306 52.037 0.065 0.000 0.647 383 A CB -1.554 17.456 19.000 0.016 0.000 0.828 383 A HN 0.536 nan 8.150 nan 0.000 0.455 384 G N -1.037 107.742 108.800 -0.034 0.000 2.418 384 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 384 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 384 G C 1.461 176.268 174.900 -0.154 0.000 1.158 384 G CA 1.175 46.036 45.100 -0.398 0.000 0.771 384 G HN 0.416 nan 8.290 nan 0.000 0.545 385 L N 0.256 121.658 121.223 0.299 0.000 2.156 385 L HA 0.173 4.513 4.340 0.000 0.000 0.208 385 L C 2.927 180.103 176.870 0.509 0.000 1.095 385 L CA 1.098 56.223 54.840 0.475 0.000 0.770 385 L CB -0.302 42.112 42.059 0.591 0.000 0.914 385 L HN 0.114 nan 8.230 nan 0.000 0.439 386 R N -1.223 119.528 120.500 0.418 0.000 2.081 386 R HA -0.168 4.172 4.340 0.000 0.000 0.235 386 R C 2.154 178.701 176.300 0.413 0.000 1.131 386 R CA 1.562 57.920 56.100 0.431 0.000 0.960 386 R CB -0.651 29.824 30.300 0.291 0.000 0.856 386 R HN 0.256 nan 8.270 nan 0.000 0.436 387 L N 0.351 121.729 121.223 0.258 0.000 2.131 387 L HA -0.151 4.189 4.340 0.000 0.000 0.210 387 L C 2.043 179.106 176.870 0.321 0.000 1.092 387 L CA 1.421 56.399 54.840 0.230 0.000 0.759 387 L CB -0.383 41.681 42.059 0.010 0.000 0.903 387 L HN 0.061 nan 8.230 nan 0.000 0.435 388 F N -0.937 119.063 119.950 0.083 0.000 2.171 388 F HA -0.235 4.292 4.527 0.000 0.000 0.300 388 F C 1.750 177.603 175.800 0.088 0.000 1.090 388 F CA 1.529 59.549 58.000 0.032 0.000 1.293 388 F CB -0.242 38.772 39.000 0.024 0.000 1.013 388 F HN 0.055 nan 8.300 nan 0.000 0.486 389 F N -0.639 119.550 119.950 0.398 0.000 2.512 389 F HA -0.076 4.451 4.527 -0.000 0.000 0.296 389 F C 2.241 178.202 175.800 0.268 0.000 1.110 389 F CA 0.581 58.733 58.000 0.254 0.000 1.446 389 F CB -1.075 38.081 39.000 0.261 0.000 1.092 389 F HN 0.243 nan 8.300 nan 0.000 0.554 390 W N 0.224 121.726 121.300 0.338 0.000 2.335 390 W HA -0.282 4.378 4.660 0.000 0.000 0.311 390 W C 1.550 178.199 176.519 0.217 0.000 1.213 390 W CA 1.720 59.221 57.345 0.261 0.000 1.274 390 W CB -0.958 28.667 29.460 0.274 0.000 1.148 390 W HN 0.054 nan 8.180 nan 0.000 0.498 391 F N -0.038 120.024 119.950 0.186 0.000 2.186 391 F HA -0.159 4.367 4.527 0.000 0.000 0.299 391 F C 2.348 178.098 175.800 -0.082 0.000 1.090 391 F CA 1.652 59.665 58.000 0.021 0.000 1.307 391 F CB -1.620 37.322 39.000 -0.097 0.000 1.019 391 F HN -0.190 nan 8.300 nan 0.000 0.489 392 F N 0.551 120.336 119.950 -0.276 0.000 2.186 392 F HA -0.074 4.453 4.527 0.000 0.000 0.299 392 F C 2.263 177.899 175.800 -0.273 0.000 1.090 392 F CA 0.993 58.608 58.000 -0.640 0.000 1.307 392 F CB -0.732 37.908 39.000 -0.599 0.000 1.019 392 F HN -0.083 nan 8.300 nan 0.000 0.489 393 A N -0.086 122.627 122.820 -0.178 0.000 1.930 393 A HA -0.125 4.195 4.320 0.000 0.000 0.217 393 A C 2.173 179.575 177.584 -0.304 0.000 1.175 393 A CA 1.503 53.403 52.037 -0.227 0.000 0.627 393 A CB -0.629 18.280 19.000 -0.152 0.000 0.815 393 A HN 0.357 nan 8.150 nan 0.000 0.443 394 E N -1.000 119.010 120.200 -0.316 0.000 2.077 394 E HA -0.213 4.137 4.350 0.000 0.000 0.193 394 E C 1.785 178.307 176.600 -0.130 0.000 0.989 394 E CA 1.555 57.812 56.400 -0.237 0.000 0.800 394 E CB -0.533 29.105 29.700 -0.104 0.000 0.746 394 E HN 0.840 nan 8.360 nan 0.000 0.452 395 Y N 1.202 121.393 120.300 -0.182 0.000 2.181 395 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 395 Y C 2.179 177.877 175.900 -0.337 0.000 1.146 395 Y CA 1.318 59.303 58.100 -0.191 0.000 1.164 395 Y CB -0.220 38.123 38.460 -0.196 0.000 0.982 395 Y HN -0.064 nan 8.280 nan 0.000 0.515 396 L N -0.060 120.881 121.223 -0.471 0.000 2.156 396 L HA -0.156 4.184 4.340 0.000 0.000 0.208 396 L C 2.736 179.346 176.870 -0.434 0.000 1.095 396 L CA 1.326 55.847 54.840 -0.531 0.000 0.770 396 L CB -0.538 41.244 42.059 -0.461 0.000 0.914 396 L HN 0.182 nan 8.230 nan 0.000 0.439 397 R N 0.572 120.847 120.500 -0.374 0.000 2.083 397 R HA -0.162 4.178 4.340 0.000 0.000 0.237 397 R C 1.949 178.055 176.300 -0.323 0.000 1.137 397 R CA 1.874 57.768 56.100 -0.343 0.000 0.951 397 R CB -0.042 30.074 30.300 -0.308 0.000 0.851 397 R HN 0.419 nan 8.270 nan 0.000 0.434 398 N N -0.721 117.776 118.700 -0.339 0.000 2.376 398 N HA -0.097 4.643 4.740 0.000 0.000 0.177 398 N C 1.410 176.709 175.510 -0.350 0.000 1.024 398 N CA 1.160 54.023 53.050 -0.313 0.000 0.893 398 N CB -0.179 38.129 38.487 -0.299 0.000 0.980 398 N HN 0.183 nan 8.380 nan 0.000 0.439 399 T N -0.486 113.772 114.554 -0.493 0.000 3.148 399 T HA 0.177 4.527 4.350 0.000 0.000 0.253 399 T C 1.007 175.513 174.700 -0.323 0.000 1.134 399 T CA 0.739 62.548 62.100 -0.485 0.000 1.051 399 T CB -0.418 67.954 68.868 -0.827 0.000 0.959 399 T HN 0.453 nan 8.240 nan 0.000 0.525 400 G N 1.676 110.297 108.800 -0.298 0.000 2.160 400 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 400 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 400 G C 0.523 175.303 174.900 -0.199 0.000 1.022 400 G CA 0.480 45.446 45.100 -0.222 0.000 0.741 400 G HN 0.555 nan 8.290 nan 0.000 0.508 401 K N -0.036 120.210 120.400 -0.257 0.000 2.397 401 K HA 0.492 4.812 4.320 0.000 0.000 0.202 401 K C 1.099 177.594 176.600 -0.174 0.000 1.022 401 K CA 0.414 56.580 56.287 -0.201 0.000 1.141 401 K CB 0.657 32.941 32.500 -0.361 0.000 0.857 401 K HN 1.429 nan 8.250 nan 0.000 0.514 402 G N 1.636 110.244 108.800 -0.319 0.000 2.484 402 G HA2 -0.140 3.820 3.960 0.000 0.000 0.685 402 G HA3 -0.140 3.820 3.960 0.000 0.000 0.685 402 G C -2.097 172.243 174.900 -0.932 0.000 1.294 402 G CA -1.075 43.656 45.100 -0.616 0.000 0.879 402 G HN 0.145 nan 8.290 nan 0.000 0.646 403 D N -0.359 119.428 120.400 -1.021 0.000 2.308 403 D HA 0.772 5.412 4.640 0.000 0.000 0.242 403 D C -0.321 175.424 176.300 -0.924 0.000 1.059 403 D CA -0.276 53.254 54.000 -0.782 0.000 0.830 403 D CB 0.692 41.234 40.800 -0.430 0.000 1.161 403 D HN 0.369 nan 8.370 nan 0.000 0.494 404 F N 1.659 121.510 119.950 -0.166 0.000 2.620 404 F HA 0.419 4.946 4.527 0.000 0.000 0.320 404 F C 0.466 176.205 175.800 -0.103 0.000 1.069 404 F CA -1.196 56.734 58.000 -0.117 0.000 0.953 404 F CB 1.564 40.496 39.000 -0.114 0.000 1.322 404 F HN 0.187 nan 8.300 nan 0.000 0.479 405 N N 1.942 120.742 118.700 0.167 0.000 2.776 405 N HA 0.332 5.072 4.740 0.000 0.000 0.245 405 N C -2.338 173.255 175.510 0.140 0.000 1.121 405 N CA -2.158 50.964 53.050 0.120 0.000 0.852 405 N CB 1.296 39.844 38.487 0.102 0.000 1.142 405 N HN 0.140 nan 8.380 nan 0.000 0.514 406 P HA -0.080 nan 4.420 nan 0.000 0.215 406 P C 0.710 178.106 177.300 0.160 0.000 1.157 406 P CA 1.005 64.186 63.100 0.135 0.000 0.868 406 P CB 0.453 32.281 31.700 0.214 0.000 0.788 407 D N -1.036 119.498 120.400 0.225 0.000 2.315 407 D HA -0.146 4.494 4.640 0.000 0.000 0.211 407 D C 1.387 177.776 176.300 0.147 0.000 0.977 407 D CA 1.192 55.316 54.000 0.207 0.000 0.894 407 D CB -0.046 40.900 40.800 0.242 0.000 0.910 407 D HN 0.299 nan 8.370 nan 0.000 0.490 408 K N -1.450 119.025 120.400 0.126 0.000 2.511 408 K HA 0.136 4.456 4.320 0.000 0.000 0.209 408 K C 1.898 178.544 176.600 0.077 0.000 1.301 408 K CA 0.581 56.925 56.287 0.096 0.000 0.967 408 K CB 0.801 33.356 32.500 0.091 0.000 1.109 408 K HN 0.006 nan 8.250 nan 0.000 0.561 409 E N 0.969 121.214 120.200 0.075 0.000 2.099 409 E HA 0.090 4.440 4.350 0.000 0.000 0.191 409 E C 0.499 177.118 176.600 0.031 0.000 0.962 409 E CA 0.255 56.687 56.400 0.052 0.000 0.826 409 E CB -0.043 29.690 29.700 0.056 0.000 0.788 409 E HN 0.065 nan 8.360 nan 0.000 0.461 410 L N 2.547 123.782 121.223 0.019 0.000 2.349 410 L HA 0.478 4.818 4.340 0.000 0.000 0.275 410 L C 0.236 177.136 176.870 0.050 0.000 1.115 410 L CA 0.353 55.188 54.840 -0.009 0.000 0.820 410 L CB 1.597 43.591 42.059 -0.108 0.000 1.135 410 L HN 0.291 nan 8.230 nan 0.000 0.445 411 T N 3.062 117.655 114.554 0.065 0.000 2.856 411 T HA 0.665 5.015 4.350 0.000 0.000 0.283 411 T C -0.227 174.542 174.700 0.115 0.000 1.008 411 T CA -0.851 61.304 62.100 0.091 0.000 0.997 411 T CB 1.019 69.925 68.868 0.064 0.000 0.992 411 T HN 0.557 nan 8.240 nan 0.000 0.454 412 M N 2.354 122.030 119.600 0.126 0.000 2.472 412 M HA 0.481 4.961 4.480 0.000 0.000 0.331 412 M C -0.542 175.758 176.300 0.000 0.000 1.170 412 M CA -0.604 54.723 55.300 0.044 0.000 1.009 412 M CB 2.311 35.022 32.600 0.184 0.000 1.672 412 M HN 0.677 nan 8.290 nan 0.000 0.453 413 T N 2.607 117.043 114.554 -0.196 0.000 2.890 413 T HA 0.554 4.904 4.350 0.000 0.000 0.295 413 T C -1.025 173.541 174.700 -0.224 0.000 0.993 413 T CA -0.444 61.592 62.100 -0.107 0.000 0.979 413 T CB 0.438 69.237 68.868 -0.115 0.000 0.967 413 T HN 0.244 nan 8.240 nan 0.000 0.441 414 F N 1.907 121.791 119.950 -0.109 0.000 2.404 414 F HA 0.522 5.049 4.527 0.000 0.000 0.339 414 F C 1.195 176.920 175.800 -0.125 0.000 1.105 414 F CA -0.532 57.401 58.000 -0.113 0.000 1.087 414 F CB 1.424 40.371 39.000 -0.089 0.000 1.143 414 F HN 0.323 nan 8.300 nan 0.000 0.491 415 T N 3.672 118.231 114.554 0.007 0.000 2.855 415 T HA 0.567 4.917 4.350 0.000 0.000 0.281 415 T C -0.315 174.310 174.700 -0.126 0.000 1.007 415 T CA -0.822 61.239 62.100 -0.066 0.000 1.009 415 T CB 1.096 69.912 68.868 -0.086 0.000 0.983 415 T HN 0.414 nan 8.240 nan 0.000 0.455 416 R N 1.550 121.929 120.500 -0.201 0.000 2.480 416 R HA 0.400 4.740 4.340 0.000 0.000 0.306 416 R C -0.068 176.052 176.300 -0.301 0.000 0.958 416 R CA -0.709 55.152 56.100 -0.398 0.000 0.861 416 R CB 1.276 31.215 30.300 -0.601 0.000 1.171 416 R HN 0.706 nan 8.270 nan 0.000 0.445 417 T N 0.670 115.070 114.554 -0.257 0.000 3.474 417 T HA 0.197 4.547 4.350 0.000 0.000 0.270 417 T C 0.290 174.969 174.700 -0.035 0.000 1.079 417 T CA -0.471 61.581 62.100 -0.080 0.000 1.110 417 T CB -0.023 68.860 68.868 0.025 0.000 1.087 417 T HN 0.346 nan 8.240 nan 0.000 0.784 418 R N 2.733 123.148 120.500 -0.141 0.000 2.445 418 R HA 0.561 4.901 4.340 0.000 0.000 0.308 418 R C -0.175 175.994 176.300 -0.218 0.000 0.961 418 R CA -0.950 54.979 56.100 -0.286 0.000 0.862 418 R CB 0.863 30.974 30.300 -0.315 0.000 1.144 418 R HN 0.613 nan 8.270 nan 0.000 0.447 419 I N 4.360 124.791 120.570 -0.232 0.000 2.598 419 I HA 0.007 4.177 4.170 0.000 0.000 0.284 419 I C 0.319 176.409 176.117 -0.044 0.000 1.140 419 I CA 0.719 62.004 61.300 -0.024 0.000 1.420 419 I CB 0.742 38.846 38.000 0.174 0.000 1.387 419 I HN 0.488 nan 8.210 nan 0.000 0.553 420 Q N 4.671 124.446 119.800 -0.042 0.000 2.458 420 Q HA 0.303 4.643 4.340 0.000 0.000 0.282 420 Q C -0.404 175.575 176.000 -0.034 0.000 1.106 420 Q CA -0.965 54.808 55.803 -0.049 0.000 0.814 420 Q CB 2.170 30.856 28.738 -0.087 0.000 1.425 420 Q HN 0.442 nan 8.270 nan 0.000 0.437 421 N N 1.545 120.229 118.700 -0.027 0.000 3.229 421 N HA 0.016 4.756 4.740 0.000 0.000 0.275 421 N C -0.568 174.922 175.510 -0.033 0.000 1.225 421 N CA 0.185 53.226 53.050 -0.015 0.000 1.119 421 N CB 0.412 38.899 38.487 0.001 0.000 1.392 421 N HN 0.512 nan 8.380 nan 0.000 0.520 422 D N -0.049 120.307 120.400 -0.073 0.000 2.172 422 D HA -0.168 4.472 4.640 0.000 0.000 0.196 422 D C 1.567 177.855 176.300 -0.020 0.000 0.999 422 D CA 1.240 55.156 54.000 -0.141 0.000 0.856 422 D CB 0.051 40.655 40.800 -0.327 0.000 0.934 422 D HN 0.305 nan 8.370 nan 0.000 0.453 423 S N -0.496 115.232 115.700 0.046 0.000 2.368 423 S HA -0.179 4.291 4.470 0.000 0.000 0.225 423 S C 1.809 176.442 174.600 0.056 0.000 1.030 423 S CA 1.137 59.390 58.200 0.088 0.000 0.999 423 S CB -0.074 63.172 63.200 0.076 0.000 0.844 423 S HN 0.299 nan 8.310 nan 0.000 0.459 424 E N 0.340 120.557 120.200 0.029 0.000 2.028 424 E HA -0.114 4.236 4.350 0.000 0.000 0.191 424 E C 2.011 178.620 176.600 0.016 0.000 0.988 424 E CA 1.233 57.645 56.400 0.020 0.000 0.799 424 E CB -0.184 29.522 29.700 0.010 0.000 0.755 424 E HN 0.503 nan 8.360 nan 0.000 0.447 425 I N 0.558 121.130 120.570 0.002 0.000 2.091 425 I HA -0.323 3.847 4.170 0.000 0.000 0.239 425 I C 2.480 178.606 176.117 0.016 0.000 1.061 425 I CA 0.971 62.269 61.300 -0.004 0.000 1.317 425 I CB -0.522 37.458 38.000 -0.033 0.000 1.031 425 I HN 0.057 nan 8.210 nan 0.000 0.401 426 V N 0.632 120.569 119.914 0.038 0.000 2.278 426 V HA -0.373 3.747 4.120 0.000 0.000 0.251 426 V C 2.543 178.669 176.094 0.054 0.000 1.062 426 V CA 2.142 64.487 62.300 0.075 0.000 1.038 426 V CB -0.866 31.049 31.823 0.153 0.000 0.646 426 V HN 0.508 nan 8.190 nan 0.000 0.447 427 Q N -0.654 119.174 119.800 0.046 0.000 2.020 427 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 427 Q C 2.537 178.551 176.000 0.023 0.000 0.982 427 Q CA 1.956 57.779 55.803 0.033 0.000 0.838 427 Q CB -0.384 28.371 28.738 0.029 0.000 0.899 427 Q HN 0.571 nan 8.270 nan 0.000 0.423 428 S N 0.950 116.661 115.700 0.019 0.000 2.383 428 S HA -0.119 4.351 4.470 0.000 0.000 0.229 428 S C 1.979 176.587 174.600 0.013 0.000 1.030 428 S CA 0.902 59.109 58.200 0.013 0.000 1.002 428 S CB -0.230 62.975 63.200 0.008 0.000 0.829 428 S HN 0.250 nan 8.310 nan 0.000 0.467 429 L N 0.557 121.790 121.223 0.016 0.000 1.994 429 L HA -0.095 4.245 4.340 0.000 0.000 0.208 429 L C 2.372 179.253 176.870 0.018 0.000 1.071 429 L CA 1.084 55.934 54.840 0.017 0.000 0.745 429 L CB -0.871 41.201 42.059 0.022 0.000 0.892 429 L HN 0.204 nan 8.230 nan 0.000 0.431 430 V N -0.274 119.653 119.914 0.023 0.000 2.332 430 V HA -0.361 3.759 4.120 0.000 0.000 0.248 430 V C 2.524 178.627 176.094 0.015 0.000 1.055 430 V CA 1.924 64.236 62.300 0.020 0.000 1.038 430 V CB -0.471 31.365 31.823 0.023 0.000 0.651 430 V HN 0.505 nan 8.190 nan 0.000 0.450 431 Q N -0.316 119.492 119.800 0.014 0.000 2.020 431 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 431 Q C 2.317 178.323 176.000 0.009 0.000 0.982 431 Q CA 2.045 57.854 55.803 0.011 0.000 0.838 431 Q CB -0.610 28.134 28.738 0.010 0.000 0.899 431 Q HN 0.678 nan 8.270 nan 0.000 0.423 432 G N -0.295 108.510 108.800 0.009 0.000 2.469 432 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 432 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 432 G C 1.401 176.306 174.900 0.007 0.000 1.150 432 G CA 1.222 46.327 45.100 0.007 0.000 0.763 432 G HN 0.309 nan 8.290 nan 0.000 0.561 433 V N 0.650 120.569 119.914 0.009 0.000 2.270 433 V HA -0.159 3.961 4.120 0.000 0.000 0.245 433 V C 3.132 179.230 176.094 0.008 0.000 1.043 433 V CA 2.331 64.636 62.300 0.009 0.000 1.014 433 V CB -1.037 30.792 31.823 0.011 0.000 0.645 433 V HN 0.380 nan 8.190 nan 0.000 0.447 434 T N 0.573 115.132 114.554 0.008 0.000 2.720 434 T HA -0.147 4.203 4.350 0.000 0.000 0.268 434 T C 1.870 176.573 174.700 0.006 0.000 1.037 434 T CA 1.629 63.733 62.100 0.007 0.000 1.144 434 T CB -0.672 68.200 68.868 0.007 0.000 0.864 434 T HN 0.633 nan 8.240 nan 0.000 0.444 435 G N 0.305 109.108 108.800 0.006 0.000 2.448 435 G HA2 0.193 4.153 3.960 0.000 0.000 0.219 435 G HA3 0.193 4.153 3.960 0.000 0.000 0.219 435 G C 1.203 176.106 174.900 0.005 0.000 1.127 435 G CA 0.816 45.919 45.100 0.005 0.000 0.766 435 G HN 0.908 nan 8.290 nan 0.000 0.552 436 G N -0.069 108.734 108.800 0.005 0.000 2.137 436 G HA2 -0.263 3.697 3.960 0.000 0.000 0.237 436 G HA3 -0.263 3.697 3.960 0.000 0.000 0.237 436 G C 0.810 175.712 174.900 0.004 0.000 1.002 436 G CA 0.339 45.442 45.100 0.005 0.000 0.702 436 G HN 0.773 nan 8.290 nan 0.000 0.515 437 I N -1.329 119.243 120.570 0.004 0.000 3.875 437 I HA 0.501 4.671 4.170 0.000 0.000 0.329 437 I C 0.964 177.083 176.117 0.004 0.000 1.295 437 I CA 0.319 61.621 61.300 0.004 0.000 1.129 437 I CB 0.131 38.133 38.000 0.004 0.000 1.008 437 I HN 0.201 nan 8.210 nan 0.000 0.413 438 M N 1.065 120.668 119.600 0.005 0.000 2.365 438 M HA 0.302 4.782 4.480 0.000 0.000 0.287 438 M C -0.563 175.740 176.300 0.006 0.000 1.154 438 M CA -0.444 54.859 55.300 0.005 0.000 0.941 438 M CB 2.980 35.584 32.600 0.006 0.000 1.704 438 M HN 0.147 nan 8.290 nan 0.000 0.479 439 S N 1.921 117.624 115.700 0.005 0.000 2.576 439 S HA 0.281 4.751 4.470 0.000 0.000 0.276 439 S C 0.652 175.256 174.600 0.007 0.000 1.339 439 S CA -0.541 57.663 58.200 0.006 0.000 1.039 439 S CB 1.519 64.723 63.200 0.005 0.000 0.902 439 S HN 0.794 nan 8.310 nan 0.000 0.516 440 K N 1.187 121.591 120.400 0.008 0.000 2.147 440 K HA -0.125 4.195 4.320 0.000 0.000 0.205 440 K C 2.078 178.684 176.600 0.010 0.000 1.049 440 K CA 1.468 57.761 56.287 0.010 0.000 0.936 440 K CB -0.146 32.359 32.500 0.010 0.000 0.722 440 K HN 0.726 nan 8.250 nan 0.000 0.446 441 E N -0.081 120.123 120.200 0.008 0.000 2.021 441 E HA -0.190 4.160 4.350 0.000 0.000 0.200 441 E C 1.977 178.581 176.600 0.007 0.000 1.015 441 E CA 2.019 58.424 56.400 0.007 0.000 0.824 441 E CB -0.125 29.579 29.700 0.006 0.000 0.762 441 E HN 0.272 nan 8.360 nan 0.000 0.454 442 T N 1.050 115.607 114.554 0.005 0.000 2.737 442 T HA -0.214 4.136 4.350 0.000 0.000 0.269 442 T C 1.905 176.608 174.700 0.004 0.000 1.040 442 T CA 1.273 63.375 62.100 0.004 0.000 1.142 442 T CB -0.308 68.562 68.868 0.003 0.000 0.861 442 T HN 0.277 nan 8.240 nan 0.000 0.456 443 A N 1.186 124.010 122.820 0.008 0.000 1.845 443 A HA -0.057 4.263 4.320 0.000 0.000 0.215 443 A C 2.624 180.217 177.584 0.015 0.000 1.195 443 A CA 1.561 53.605 52.037 0.011 0.000 0.616 443 A CB -1.171 17.837 19.000 0.014 0.000 0.832 443 A HN 0.334 nan 8.150 nan 0.000 0.443 444 V N 0.009 119.933 119.914 0.017 0.000 2.380 444 V HA -0.298 3.822 4.120 0.000 0.000 0.251 444 V C 3.007 179.111 176.094 0.016 0.000 1.063 444 V CA 2.100 64.413 62.300 0.022 0.000 1.055 444 V CB -1.231 30.605 31.823 0.020 0.000 0.657 444 V HN 0.636 nan 8.190 nan 0.000 0.455 445 A N -0.777 122.048 122.820 0.008 0.000 2.015 445 A HA -0.132 4.188 4.320 0.000 0.000 0.219 445 A C 2.255 179.835 177.584 -0.007 0.000 1.163 445 A CA 1.145 53.182 52.037 0.000 0.000 0.646 445 A CB -0.308 18.691 19.000 -0.001 0.000 0.806 445 A HN 0.392 nan 8.150 nan 0.000 0.448 446 R N -0.046 120.451 120.500 -0.006 0.000 2.300 446 R HA 0.063 4.403 4.340 0.000 0.000 0.199 446 R C 0.160 176.447 176.300 -0.022 0.000 0.920 446 R CA -0.135 55.956 56.100 -0.016 0.000 1.046 446 R CB -0.610 29.683 30.300 -0.012 0.000 0.984 446 R HN 0.503 nan 8.270 nan 0.000 0.493 447 N N 2.322 121.019 118.700 -0.005 0.000 2.468 447 N HA 0.003 4.743 4.740 0.000 0.000 0.265 447 N C -1.923 173.559 175.510 -0.047 0.000 1.199 447 N CA -1.375 51.678 53.050 0.006 0.000 0.928 447 N CB 1.530 40.054 38.487 0.062 0.000 1.059 447 N HN -0.114 nan 8.380 nan 0.000 0.467 448 P HA 0.019 nan 4.420 nan 0.000 0.226 448 P C 0.284 177.356 177.300 -0.379 0.000 1.153 448 P CA 0.983 63.895 63.100 -0.313 0.000 0.777 448 P CB -0.003 31.414 31.700 -0.473 0.000 0.794 449 F N -1.493 118.454 119.950 -0.005 0.000 2.692 449 F HA 0.093 4.620 4.527 -0.000 0.000 0.303 449 F C 0.700 176.498 175.800 -0.004 0.000 1.114 449 F CA -0.105 57.893 58.000 -0.004 0.000 1.361 449 F CB 0.086 39.084 39.000 -0.002 0.000 1.063 449 F HN -0.337 nan 8.300 nan 0.000 0.550 450 V N 0.408 120.378 119.914 0.092 0.000 2.417 450 V HA 0.416 4.536 4.120 0.000 0.000 0.291 450 V C 0.604 176.710 176.094 0.021 0.000 1.024 450 V CA -0.033 62.302 62.300 0.059 0.000 0.861 450 V CB 1.052 32.903 31.823 0.046 0.000 0.985 450 V HN 0.271 nan 8.190 nan 0.000 0.436 451 Q N 2.710 122.524 119.800 0.023 0.000 2.178 451 Q HA 0.196 4.536 4.340 0.000 0.000 0.195 451 Q C 1.005 177.006 176.000 0.001 0.000 0.960 451 Q CA 1.209 57.016 55.803 0.007 0.000 0.843 451 Q CB -0.351 28.394 28.738 0.012 0.000 0.927 451 Q HN 0.971 nan 8.270 nan 0.000 0.487 452 D N 0.670 121.074 120.400 0.008 0.000 2.461 452 D HA 0.497 5.137 4.640 0.000 0.000 0.240 452 D C -2.195 174.109 176.300 0.008 0.000 1.094 452 D CA -1.038 52.964 54.000 0.004 0.000 0.868 452 D CB 1.061 41.863 40.800 0.004 0.000 1.062 452 D HN 0.174 nan 8.370 nan 0.000 0.530 453 P HA -0.109 nan 4.420 nan 0.000 0.217 453 P C 1.887 179.192 177.300 0.008 0.000 1.148 453 P CA 2.128 65.232 63.100 0.007 0.000 0.828 453 P CB 0.322 32.024 31.700 0.003 0.000 0.783 454 E N -0.059 120.145 120.200 0.006 0.000 2.072 454 E HA -0.189 4.162 4.350 0.000 0.000 0.191 454 E C 2.137 178.741 176.600 0.007 0.000 0.985 454 E CA 1.856 58.260 56.400 0.006 0.000 0.801 454 E CB -1.773 27.930 29.700 0.004 0.000 0.750 454 E HN 0.422 nan 8.360 nan 0.000 0.452 455 E N 0.061 120.265 120.200 0.008 0.000 2.072 455 E HA -0.019 4.331 4.350 0.000 0.000 0.191 455 E C 2.231 178.837 176.600 0.010 0.000 0.985 455 E CA 2.126 58.531 56.400 0.008 0.000 0.801 455 E CB -1.104 28.601 29.700 0.009 0.000 0.750 455 E HN 0.835 nan 8.360 nan 0.000 0.452 456 E N -0.075 120.133 120.200 0.013 0.000 2.107 456 E HA 0.249 4.599 4.350 0.000 0.000 0.191 456 E C 2.535 179.143 176.600 0.013 0.000 0.982 456 E CA 1.752 58.161 56.400 0.016 0.000 0.809 456 E CB -1.318 28.395 29.700 0.023 0.000 0.756 456 E HN 1.108 nan 8.360 nan 0.000 0.459 457 L N 0.391 121.621 121.223 0.011 0.000 2.131 457 L HA 0.477 4.817 4.340 0.000 0.000 0.210 457 L C 2.999 179.873 176.870 0.008 0.000 1.092 457 L CA 2.546 57.392 54.840 0.010 0.000 0.759 457 L CB -1.508 40.556 42.059 0.009 0.000 0.903 457 L HN 0.672 nan 8.230 nan 0.000 0.435 458 A N -0.372 122.452 122.820 0.007 0.000 1.930 458 A HA 0.089 4.409 4.320 0.000 0.000 0.215 458 A C 2.733 180.321 177.584 0.006 0.000 1.176 458 A CA 2.162 54.203 52.037 0.006 0.000 0.632 458 A CB -0.716 18.287 19.000 0.005 0.000 0.819 458 A HN 0.836 nan 8.150 nan 0.000 0.445 459 R N -0.504 120.000 120.500 0.007 0.000 2.075 459 R HA 0.063 4.403 4.340 0.000 0.000 0.232 459 R C 2.413 178.716 176.300 0.005 0.000 1.126 459 R CA 2.158 58.261 56.100 0.006 0.000 0.963 459 R CB -2.058 28.246 30.300 0.007 0.000 0.858 459 R HN 1.092 nan 8.270 nan 0.000 0.435 460 I N 0.573 121.147 120.570 0.006 0.000 2.493 460 I HA 0.101 4.271 4.170 0.000 0.000 0.254 460 I C 2.592 178.712 176.117 0.004 0.000 1.160 460 I CA 2.534 63.837 61.300 0.005 0.000 1.445 460 I CB -1.646 36.358 38.000 0.008 0.000 1.086 460 I HN 0.716 nan 8.210 nan 0.000 0.433 461 E N 0.750 120.953 120.200 0.005 0.000 2.046 461 E HA -0.120 4.230 4.350 0.000 0.000 0.190 461 E C 2.181 178.783 176.600 0.003 0.000 0.982 461 E CA 1.899 58.301 56.400 0.004 0.000 0.800 461 E CB -1.259 28.444 29.700 0.004 0.000 0.756 461 E HN 1.037 nan 8.360 nan 0.000 0.449 462 E N 0.145 120.347 120.200 0.003 0.000 2.268 462 E HA 0.029 4.379 4.350 0.000 0.000 0.195 462 E C 2.150 178.751 176.600 0.001 0.000 0.995 462 E CA 1.785 58.186 56.400 0.002 0.000 0.836 462 E CB -1.106 28.596 29.700 0.002 0.000 0.763 462 E HN 0.842 nan 8.360 nan 0.000 0.491 463 E N -0.728 119.472 120.200 0.001 0.000 2.072 463 E HA 0.040 4.390 4.350 0.000 0.000 0.191 463 E C 2.497 179.097 176.600 0.000 0.000 0.985 463 E CA 2.716 59.116 56.400 0.000 0.000 0.801 463 E CB -1.137 28.563 29.700 -0.000 0.000 0.750 463 E HN 0.949 nan 8.360 nan 0.000 0.452 464 M N 0.940 120.540 119.600 0.001 0.000 2.132 464 M HA 0.003 4.483 4.480 0.000 0.000 0.263 464 M C 2.411 178.712 176.300 0.001 0.000 1.065 464 M CA 2.741 58.042 55.300 0.001 0.000 1.122 464 M CB -2.166 30.435 32.600 0.002 0.000 1.365 464 M HN 0.847 nan 8.290 nan 0.000 0.411 465 N N 0.312 119.012 118.700 0.001 0.000 2.520 465 N HA 0.161 4.901 4.740 0.000 0.000 0.185 465 N C 1.821 177.331 175.510 0.001 0.000 1.068 465 N CA 2.617 55.668 53.050 0.001 0.000 0.911 465 N CB -0.816 37.672 38.487 0.001 0.000 0.961 465 N HN 1.007 nan 8.380 nan 0.000 0.446 466 Q N -1.409 118.391 119.800 0.000 0.000 2.263 466 Q HA 0.394 4.734 4.340 0.000 0.000 0.196 466 Q C 1.793 177.793 176.000 -0.001 0.000 0.965 466 Q CA 0.885 56.688 55.803 -0.000 0.000 0.851 466 Q CB -1.113 27.625 28.738 -0.001 0.000 0.948 466 Q HN 1.127 nan 8.270 nan 0.000 0.516 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758