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 3dsl_1_B DATA FIRST_RESID 4 DATA SEQUENCE KYNPFRYVEL FIVVDQGMVT KNNGDLDKIK ARMYELANIV NEILRYLYMH DATA SEQUENCE AALVGLEIWS NGDKITVKPD VDYTLNSFAE WRKTDLLTRK KHDNAQLLTA DATA SEQUENCE IDFNGPTIGY AYIGSMcHPK RSVAIVEDYS PINLVVAVIM AHEMGHNLGI DATA SEQUENCE HHDTDFcScG DYPcIMGPTI SNEPSKFFSN cSYIQCWDFI MKENPQcILN DATA SEQUENCE EPLGTDIVSP PVcGNELLEV GEEcDcGTPE NcQNEccDAA TcKLKSGSQc DATA SEQUENCE GHGDccEQcK FSKSGTEcRA SMSEcDPAEH cTGQSSEcPA DVFHKNGQPc DATA SEQUENCE LDNYGYcYNG NcPIMYHQcY ALFGADVYEA EDScFKDNQK GNYYGYcRKE DATA SEQUENCE NGKKIPcAPE DVKcGRLYcK DNSPGQNNPc KMFYSNDDEH KGMVLPGTKc DATA SEQUENCE ADGKVcSNGH cV 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.658 176.600 0.096 0.000 0.988 4 K CA 0.000 56.326 56.287 0.064 0.000 0.838 4 K CB 0.000 32.514 32.500 0.023 0.000 1.064 5 Y N 3.859 124.182 120.300 0.039 0.000 2.402 5 Y HA 0.241 4.798 4.550 0.012 0.000 0.333 5 Y C -0.075 175.882 175.900 0.095 0.000 1.076 5 Y CA 0.007 58.141 58.100 0.058 0.000 1.299 5 Y CB 0.572 39.058 38.460 0.043 0.000 1.197 5 Y HN 0.477 nan 8.280 nan 0.000 0.517 6 N N 9.190 127.455 118.700 -0.724 0.000 2.414 6 N HA 0.237 4.984 4.740 0.011 0.000 0.256 6 N C -1.852 173.273 175.510 -0.641 0.000 1.029 6 N CA -2.461 50.342 53.050 -0.412 0.000 0.948 6 N CB 1.302 39.731 38.487 -0.097 0.000 1.102 6 N HN 0.437 nan 8.380 nan 0.000 0.496 7 P HA -0.143 nan 4.420 nan 0.000 0.214 7 P C 0.292 177.701 177.300 0.182 0.000 1.163 7 P CA 1.154 64.331 63.100 0.129 0.000 0.889 7 P CB 0.011 31.840 31.700 0.215 0.000 0.790 8 F N 0.091 120.143 119.950 0.170 0.000 2.490 8 F HA 0.136 4.670 4.527 0.011 0.000 0.336 8 F C 1.751 177.651 175.800 0.167 0.000 1.178 8 F CA 0.333 58.418 58.000 0.143 0.000 1.301 8 F CB 0.085 39.012 39.000 -0.121 0.000 1.175 8 F HN -0.203 nan 8.300 nan 0.000 0.593 9 R N 0.825 121.465 120.500 0.233 0.000 2.828 9 R HA 0.440 4.787 4.340 0.011 0.000 0.264 9 R C -1.728 174.606 176.300 0.055 0.000 1.022 9 R CA -1.244 54.971 56.100 0.192 0.000 1.021 9 R CB 0.813 31.127 30.300 0.023 0.000 1.163 9 R HN 0.613 nan 8.270 nan 0.000 0.494 10 Y N -0.450 119.925 120.300 0.126 0.000 2.445 10 Y HA 0.241 4.798 4.550 0.011 0.000 0.332 10 Y C -0.171 175.787 175.900 0.096 0.000 1.037 10 Y CA -0.821 57.362 58.100 0.139 0.000 1.296 10 Y CB 1.713 40.247 38.460 0.123 0.000 1.099 10 Y HN 0.092 nan 8.280 nan 0.000 0.496 11 V N 3.790 123.813 119.914 0.182 0.000 2.421 11 V HA -0.016 4.111 4.120 0.011 0.000 0.271 11 V C 0.291 176.488 176.094 0.170 0.000 1.031 11 V CA -0.020 62.366 62.300 0.143 0.000 1.032 11 V CB 0.171 32.053 31.823 0.099 0.000 1.009 11 V HN 0.678 nan 8.190 nan 0.000 0.477 12 E N 4.722 125.022 120.200 0.166 0.000 1.861 12 E HA 0.214 4.570 4.350 0.011 0.000 0.263 12 E C -0.279 176.455 176.600 0.223 0.000 1.137 12 E CA -0.464 56.042 56.400 0.176 0.000 0.944 12 E CB 0.989 30.786 29.700 0.162 0.000 1.092 12 E HN 0.555 nan 8.360 nan 0.000 0.420 13 L N 2.840 124.185 121.223 0.203 0.000 2.371 13 L HA 0.389 4.736 4.340 0.011 0.000 0.272 13 L C -1.107 175.925 176.870 0.271 0.000 1.124 13 L CA 0.006 54.992 54.840 0.242 0.000 0.816 13 L CB 0.421 42.585 42.059 0.174 0.000 1.129 13 L HN 0.333 nan 8.230 nan 0.000 0.448 14 F N 5.666 125.728 119.950 0.187 0.000 2.499 14 F HA 0.585 5.118 4.527 0.011 0.000 0.333 14 F C -0.657 175.199 175.800 0.093 0.000 1.138 14 F CA -0.822 57.220 58.000 0.070 0.000 0.945 14 F CB 1.049 39.941 39.000 -0.179 0.000 1.181 14 F HN 0.350 nan 8.300 nan 0.000 0.435 15 I N 6.588 127.277 120.570 0.198 0.000 2.385 15 I HA 0.411 4.588 4.170 0.011 0.000 0.294 15 I C -0.893 175.359 176.117 0.225 0.000 0.988 15 I CA -1.020 60.389 61.300 0.181 0.000 1.265 15 I CB 1.697 39.697 38.000 0.001 0.000 1.388 15 I HN 0.225 nan 8.210 nan 0.000 0.480 16 V N 6.908 126.893 119.914 0.118 0.000 2.444 16 V HA 0.339 4.466 4.120 0.011 0.000 0.294 16 V C -0.090 175.770 176.094 -0.391 0.000 1.022 16 V CA -0.672 61.529 62.300 -0.165 0.000 0.850 16 V CB 1.900 33.610 31.823 -0.189 0.000 0.992 16 V HN 0.389 nan 8.190 nan 0.000 0.426 17 V N 4.925 124.581 119.914 -0.429 0.000 2.472 17 V HA 0.400 4.527 4.120 0.011 0.000 0.290 17 V C 0.134 176.051 176.094 -0.295 0.000 1.037 17 V CA -0.595 61.528 62.300 -0.295 0.000 0.908 17 V CB 1.762 33.481 31.823 -0.173 0.000 0.985 17 V HN 1.004 nan 8.190 nan 0.000 0.454 18 D N 3.366 123.687 120.400 -0.132 0.000 2.451 18 D HA 0.105 4.752 4.640 0.011 0.000 0.259 18 D C 0.790 177.152 176.300 0.103 0.000 1.201 18 D CA -0.417 53.628 54.000 0.076 0.000 1.028 18 D CB 1.482 42.339 40.800 0.096 0.000 1.095 18 D HN 0.379 nan 8.370 nan 0.000 0.539 19 Q N 0.374 120.263 119.800 0.148 0.000 2.016 19 Q HA 0.023 4.370 4.340 0.011 0.000 0.200 19 Q C 2.164 178.184 176.000 0.034 0.000 0.978 19 Q CA 2.406 58.262 55.803 0.088 0.000 0.833 19 Q CB -1.058 27.724 28.738 0.073 0.000 0.895 19 Q HN 0.751 nan 8.270 nan 0.000 0.427 20 G N 1.044 109.852 108.800 0.015 0.000 2.703 20 G HA2 -0.389 3.578 3.960 0.011 0.000 0.222 20 G HA3 -0.389 3.578 3.960 0.011 0.000 0.222 20 G C 1.409 176.302 174.900 -0.011 0.000 1.183 20 G CA 1.583 46.675 45.100 -0.014 0.000 0.775 20 G HN 0.336 nan 8.290 nan 0.000 0.615 21 M N -0.060 119.535 119.600 -0.009 0.000 2.163 21 M HA -0.159 4.328 4.480 0.011 0.000 0.258 21 M C 2.890 179.183 176.300 -0.011 0.000 1.071 21 M CA 1.627 56.918 55.300 -0.015 0.000 1.093 21 M CB -1.116 31.469 32.600 -0.025 0.000 1.285 21 M HN 0.193 nan 8.290 nan 0.000 0.420 22 V N -0.179 119.736 119.914 0.001 0.000 2.252 22 V HA -0.304 3.822 4.120 0.011 0.000 0.249 22 V C 2.372 178.468 176.094 0.003 0.000 1.056 22 V CA 2.468 64.771 62.300 0.006 0.000 1.022 22 V CB -1.565 30.275 31.823 0.028 0.000 0.641 22 V HN 0.521 nan 8.190 nan 0.000 0.445 23 T N -0.496 114.061 114.554 0.004 0.000 2.720 23 T HA -0.276 4.080 4.350 0.011 0.000 0.268 23 T C 1.956 176.652 174.700 -0.007 0.000 1.037 23 T CA 1.986 64.085 62.100 -0.001 0.000 1.144 23 T CB -0.294 68.573 68.868 -0.003 0.000 0.864 23 T HN 0.508 nan 8.240 nan 0.000 0.444 24 K N 1.073 121.467 120.400 -0.011 0.000 2.160 24 K HA -0.118 4.208 4.320 0.011 0.000 0.206 24 K C 0.985 177.576 176.600 -0.015 0.000 1.047 24 K CA 1.490 57.768 56.287 -0.015 0.000 0.930 24 K CB -0.073 32.416 32.500 -0.018 0.000 0.720 24 K HN 0.229 nan 8.250 nan 0.000 0.450 25 N N 1.170 119.861 118.700 -0.015 0.000 2.295 25 N HA 0.048 4.794 4.740 0.011 0.000 0.221 25 N C -0.868 174.636 175.510 -0.010 0.000 1.129 25 N CA 0.099 53.139 53.050 -0.015 0.000 0.836 25 N CB 0.512 38.987 38.487 -0.020 0.000 1.040 25 N HN 0.185 nan 8.380 nan 0.000 0.494 26 N N -0.156 118.540 118.700 -0.008 0.000 2.678 26 N HA -0.229 4.518 4.740 0.011 0.000 0.250 26 N C 0.983 176.493 175.510 -0.000 0.000 1.136 26 N CA 1.418 54.465 53.050 -0.004 0.000 0.757 26 N CB -1.428 37.056 38.487 -0.005 0.000 1.135 26 N HN 0.543 nan 8.380 nan 0.000 0.565 27 G N -0.440 108.360 108.800 0.000 0.000 2.175 27 G HA2 -0.306 3.661 3.960 0.011 0.000 0.244 27 G HA3 -0.306 3.661 3.960 0.011 0.000 0.244 27 G C -0.322 174.579 174.900 0.003 0.000 0.982 27 G CA 0.219 45.323 45.100 0.005 0.000 0.641 27 G HN 0.551 nan 8.290 nan 0.000 0.527 28 D N 1.261 121.659 120.400 -0.003 0.000 2.422 28 D HA 0.232 4.879 4.640 0.011 0.000 0.263 28 D C 1.991 178.285 176.300 -0.010 0.000 1.334 28 D CA -0.032 53.966 54.000 -0.004 0.000 1.105 28 D CB -0.313 40.483 40.800 -0.007 0.000 1.107 28 D HN 0.375 nan 8.370 nan 0.000 0.522 29 L N 2.023 123.243 121.223 -0.005 0.000 2.005 29 L HA -0.153 4.193 4.340 0.011 0.000 0.207 29 L C 1.803 178.662 176.870 -0.018 0.000 1.072 29 L CA 0.834 55.667 54.840 -0.012 0.000 0.744 29 L CB -0.302 41.759 42.059 0.003 0.000 0.895 29 L HN 0.226 nan 8.230 nan 0.000 0.433 30 D N 0.014 120.414 120.400 0.001 0.000 2.280 30 D HA -0.222 4.425 4.640 0.011 0.000 0.206 30 D C 2.089 178.391 176.300 0.003 0.000 0.988 30 D CA 1.170 55.178 54.000 0.014 0.000 0.886 30 D CB 0.069 40.882 40.800 0.022 0.000 0.914 30 D HN 0.254 nan 8.370 nan 0.000 0.473 31 K N 0.052 120.442 120.400 -0.016 0.000 2.020 31 K HA -0.023 4.304 4.320 0.011 0.000 0.206 31 K C 2.170 178.732 176.600 -0.063 0.000 1.038 31 K CA 0.380 56.652 56.287 -0.025 0.000 0.947 31 K CB -0.224 32.264 32.500 -0.021 0.000 0.744 31 K HN 0.018 nan 8.250 nan 0.000 0.442 32 I N 2.075 122.600 120.570 -0.074 0.000 2.121 32 I HA -0.406 3.770 4.170 0.011 0.000 0.243 32 I C 2.389 178.381 176.117 -0.209 0.000 1.047 32 I CA 1.837 63.070 61.300 -0.113 0.000 1.308 32 I CB -0.280 37.664 38.000 -0.093 0.000 1.015 32 I HN 0.263 nan 8.210 nan 0.000 0.410 33 K N 0.500 120.756 120.400 -0.240 0.000 2.020 33 K HA -0.241 4.086 4.320 0.011 0.000 0.212 33 K C 2.247 178.388 176.600 -0.764 0.000 1.050 33 K CA 1.817 57.796 56.287 -0.513 0.000 0.929 33 K CB -0.419 31.937 32.500 -0.241 0.000 0.714 33 K HN 0.411 nan 8.250 nan 0.000 0.443 34 A N 1.410 124.097 122.820 -0.223 0.000 1.940 34 A HA -0.228 4.099 4.320 0.011 0.000 0.219 34 A C 2.108 179.659 177.584 -0.055 0.000 1.176 34 A CA 1.860 53.909 52.037 0.021 0.000 0.631 34 A CB -0.486 18.557 19.000 0.071 0.000 0.814 34 A HN 0.310 nan 8.150 nan 0.000 0.446 35 R N -1.569 118.855 120.500 -0.126 0.000 2.075 35 R HA -0.064 4.283 4.340 0.011 0.000 0.226 35 R C 1.948 178.180 176.300 -0.114 0.000 1.114 35 R CA 1.476 57.526 56.100 -0.084 0.000 0.972 35 R CB -0.298 29.958 30.300 -0.072 0.000 0.869 35 R HN 0.334 nan 8.270 nan 0.000 0.437 36 M N 0.193 119.655 119.600 -0.229 0.000 2.106 36 M HA -0.197 4.289 4.480 0.011 0.000 0.259 36 M C 1.965 178.175 176.300 -0.150 0.000 1.068 36 M CA 1.575 56.737 55.300 -0.231 0.000 1.100 36 M CB -1.309 31.086 32.600 -0.342 0.000 1.351 36 M HN 0.239 nan 8.290 nan 0.000 0.404 37 Y N 0.414 120.695 120.300 -0.031 0.000 2.165 37 Y HA -0.240 4.316 4.550 0.011 0.000 0.286 37 Y C 2.396 178.284 175.900 -0.019 0.000 1.155 37 Y CA 1.034 59.117 58.100 -0.028 0.000 1.164 37 Y CB -0.657 37.785 38.460 -0.030 0.000 0.978 37 Y HN 0.397 nan 8.280 nan 0.000 0.513 38 E N 0.100 120.367 120.200 0.111 0.000 2.017 38 E HA -0.198 4.158 4.350 0.011 0.000 0.193 38 E C 2.048 178.671 176.600 0.037 0.000 0.997 38 E CA 1.092 57.528 56.400 0.060 0.000 0.804 38 E CB -0.332 29.387 29.700 0.031 0.000 0.757 38 E HN 0.187 nan 8.360 nan 0.000 0.448 39 L N 1.238 122.471 121.223 0.017 0.000 1.991 39 L HA -0.288 4.059 4.340 0.011 0.000 0.221 39 L C 2.505 179.396 176.870 0.034 0.000 1.079 39 L CA 2.238 57.087 54.840 0.015 0.000 0.778 39 L CB -1.540 40.519 42.059 -0.001 0.000 0.893 39 L HN 0.166 nan 8.230 nan 0.000 0.437 40 A N -0.974 121.873 122.820 0.045 0.000 1.948 40 A HA -0.273 4.054 4.320 0.011 0.000 0.220 40 A C 2.242 179.863 177.584 0.063 0.000 1.177 40 A CA 2.129 54.204 52.037 0.062 0.000 0.636 40 A CB -0.724 18.321 19.000 0.076 0.000 0.815 40 A HN 0.612 nan 8.150 nan 0.000 0.449 41 N N -0.234 118.500 118.700 0.057 0.000 2.106 41 N HA -0.089 4.658 4.740 0.011 0.000 0.188 41 N C 1.783 177.319 175.510 0.042 0.000 1.029 41 N CA 1.602 54.679 53.050 0.044 0.000 0.848 41 N CB -0.228 38.279 38.487 0.034 0.000 1.007 41 N HN 0.564 nan 8.380 nan 0.000 0.423 42 I N 0.864 121.453 120.570 0.033 0.000 2.208 42 I HA -0.222 3.955 4.170 0.011 0.000 0.245 42 I C 2.019 178.160 176.117 0.040 0.000 1.097 42 I CA 0.898 62.210 61.300 0.021 0.000 1.363 42 I CB -0.242 37.761 38.000 0.005 0.000 1.051 42 I HN -0.066 nan 8.210 nan 0.000 0.413 43 V N 1.063 121.011 119.914 0.057 0.000 3.141 43 V HA -0.197 3.930 4.120 0.011 0.000 0.265 43 V C 2.081 178.243 176.094 0.114 0.000 1.126 43 V CA 1.616 63.965 62.300 0.083 0.000 1.141 43 V CB -0.961 30.911 31.823 0.083 0.000 0.743 43 V HN 0.545 nan 8.190 nan 0.000 0.492 44 N N -0.018 118.748 118.700 0.110 0.000 2.336 44 N HA -0.094 4.652 4.740 0.011 0.000 0.177 44 N C 1.708 177.322 175.510 0.174 0.000 1.018 44 N CA 0.656 53.798 53.050 0.153 0.000 0.878 44 N CB 0.331 38.891 38.487 0.122 0.000 0.997 44 N HN 0.563 nan 8.380 nan 0.000 0.433 45 E N 1.387 121.660 120.200 0.120 0.000 2.007 45 E HA -0.211 4.146 4.350 0.011 0.000 0.203 45 E C 2.153 178.838 176.600 0.142 0.000 1.020 45 E CA 1.560 58.026 56.400 0.111 0.000 0.845 45 E CB -0.281 29.451 29.700 0.053 0.000 0.779 45 E HN 0.349 nan 8.360 nan 0.000 0.466 46 I N 0.766 121.405 120.570 0.114 0.000 2.130 46 I HA -0.358 3.818 4.170 0.011 0.000 0.241 46 I C 2.489 178.799 176.117 0.322 0.000 1.023 46 I CA 1.260 62.662 61.300 0.170 0.000 1.293 46 I CB -0.540 37.539 38.000 0.133 0.000 1.001 46 I HN 0.154 nan 8.210 nan 0.000 0.407 47 L N 0.417 121.800 121.223 0.266 0.000 2.265 47 L HA -0.161 4.186 4.340 0.011 0.000 0.215 47 L C 2.539 179.496 176.870 0.145 0.000 1.117 47 L CA 1.484 56.438 54.840 0.189 0.000 0.782 47 L CB -1.057 41.064 42.059 0.103 0.000 0.914 47 L HN 0.186 nan 8.230 nan 0.000 0.441 48 R N -1.372 119.238 120.500 0.184 0.000 2.103 48 R HA -0.285 4.062 4.340 0.011 0.000 0.242 48 R C 2.376 178.814 176.300 0.229 0.000 1.142 48 R CA 1.922 58.117 56.100 0.159 0.000 0.960 48 R CB -0.545 29.878 30.300 0.205 0.000 0.858 48 R HN 0.424 nan 8.270 nan 0.000 0.439 49 Y N 0.516 120.953 120.300 0.229 0.000 2.151 49 Y HA -0.209 4.348 4.550 0.011 0.000 0.284 49 Y C 1.282 177.416 175.900 0.391 0.000 1.166 49 Y CA 1.208 59.507 58.100 0.331 0.000 1.163 49 Y CB 0.056 38.731 38.460 0.359 0.000 0.974 49 Y HN 0.074 nan 8.280 nan 0.000 0.511 50 L N 0.326 121.612 121.223 0.104 0.000 2.675 50 L HA -0.073 4.273 4.340 0.011 0.000 0.239 50 L C -0.258 176.684 176.870 0.121 0.000 1.151 50 L CA 0.479 55.253 54.840 -0.111 0.000 0.905 50 L CB -2.555 39.302 42.059 -0.336 0.000 1.057 50 L HN 0.396 nan 8.230 nan 0.000 0.435 51 Y N -1.619 118.563 120.300 -0.197 0.000 3.108 51 Y HA -0.270 4.287 4.550 0.011 0.000 0.208 51 Y C 0.791 176.505 175.900 -0.310 0.000 1.245 51 Y CA 0.314 58.092 58.100 -0.536 0.000 1.171 51 Y CB -1.614 36.420 38.460 -0.709 0.000 1.331 51 Y HN 0.181 nan 8.280 nan 0.000 0.534 52 M N -0.685 118.867 119.600 -0.080 0.000 2.644 52 M HA 0.502 4.988 4.480 0.011 0.000 0.304 52 M C -0.234 175.896 176.300 -0.283 0.000 1.215 52 M CA -0.496 54.719 55.300 -0.142 0.000 0.871 52 M CB 2.592 35.083 32.600 -0.182 0.000 1.740 52 M HN 0.329 nan 8.290 nan 0.000 0.464 53 H N -0.349 118.697 119.070 -0.040 0.000 2.768 53 H HA 0.725 5.287 4.556 0.011 0.000 0.371 53 H C -0.896 174.435 175.328 0.005 0.000 1.151 53 H CA -0.773 55.238 56.048 -0.062 0.000 1.165 53 H CB 2.099 31.726 29.762 -0.226 0.000 1.722 53 H HN 0.805 nan 8.280 nan 0.000 0.543 54 A N 1.879 124.816 122.820 0.195 0.000 2.304 54 A HA 0.738 5.065 4.320 0.011 0.000 0.314 54 A C -0.864 176.798 177.584 0.129 0.000 1.187 54 A CA -0.451 51.673 52.037 0.145 0.000 0.810 54 A CB 0.515 19.589 19.000 0.122 0.000 1.183 54 A HN 0.719 nan 8.150 nan 0.000 0.487 55 A N 2.414 125.314 122.820 0.132 0.000 2.319 55 A HA 0.618 4.944 4.320 0.011 0.000 0.310 55 A C -0.851 176.786 177.584 0.089 0.000 1.152 55 A CA -0.496 51.600 52.037 0.099 0.000 0.783 55 A CB 0.712 19.779 19.000 0.112 0.000 1.184 55 A HN 1.212 nan 8.150 nan 0.000 0.474 56 L N 4.443 125.704 121.223 0.063 0.000 2.363 56 L HA 0.377 4.724 4.340 0.011 0.000 0.286 56 L C 0.775 177.651 176.870 0.010 0.000 1.106 56 L CA 0.366 55.233 54.840 0.045 0.000 0.859 56 L CB 0.954 43.049 42.059 0.060 0.000 1.223 56 L HN 0.712 nan 8.230 nan 0.000 0.446 57 V N 1.980 121.896 119.914 0.004 0.000 3.376 57 V HA 0.784 4.911 4.120 0.011 0.000 0.313 57 V C 0.567 176.597 176.094 -0.107 0.000 1.393 57 V CA 0.349 62.648 62.300 -0.002 0.000 1.125 57 V CB -0.379 31.491 31.823 0.078 0.000 1.037 57 V HN 0.774 nan 8.190 nan 0.000 0.440 58 G N 0.310 108.907 108.800 -0.338 0.000 2.556 58 G HA2 0.582 4.548 3.960 0.011 0.000 0.294 58 G HA3 0.582 4.548 3.960 0.011 0.000 0.294 58 G C -2.372 171.832 174.900 -1.161 0.000 1.516 58 G CA -0.498 44.044 45.100 -0.929 0.000 0.824 58 G HN 0.563 nan 8.290 nan 0.000 0.535 59 L N 0.346 120.961 121.223 -1.014 0.000 2.676 59 L HA 0.795 5.141 4.340 0.011 0.000 0.262 59 L C -1.161 175.585 176.870 -0.206 0.000 0.932 59 L CA -0.844 53.690 54.840 -0.510 0.000 0.932 59 L CB 2.119 44.024 42.059 -0.257 0.000 1.355 59 L HN 0.780 nan 8.230 nan 0.000 0.421 60 E N 5.023 125.225 120.200 0.003 0.000 2.279 60 E HA 0.550 4.906 4.350 0.011 0.000 0.252 60 E C -1.462 175.078 176.600 -0.099 0.000 0.894 60 E CA -0.516 55.949 56.400 0.108 0.000 0.785 60 E CB 1.021 30.952 29.700 0.385 0.000 1.237 60 E HN 0.600 nan 8.360 nan 0.000 0.418 61 I N 4.173 124.723 120.570 -0.033 0.000 2.301 61 I HA 0.172 4.349 4.170 0.011 0.000 0.292 61 I C -0.226 175.958 176.117 0.113 0.000 1.046 61 I CA -0.380 60.892 61.300 -0.046 0.000 1.282 61 I CB 0.391 38.380 38.000 -0.018 0.000 1.409 61 I HN 0.523 nan 8.210 nan 0.000 0.484 62 W N 6.247 127.560 121.300 0.020 0.000 1.539 62 W HA 0.121 4.788 4.660 0.011 0.000 0.502 62 W C 1.418 177.937 176.519 -0.001 0.000 0.689 62 W CA -0.403 56.944 57.345 0.003 0.000 2.088 62 W CB -0.774 28.664 29.460 -0.037 0.000 1.686 62 W HN 0.679 nan 8.180 nan 0.000 0.211 63 S N -0.848 114.974 115.700 0.202 0.000 2.524 63 S HA -0.058 4.419 4.470 0.011 0.000 0.216 63 S C 1.127 175.781 174.600 0.089 0.000 0.987 63 S CA 0.403 58.672 58.200 0.115 0.000 0.909 63 S CB 0.307 63.555 63.200 0.081 0.000 0.781 63 S HN 0.277 nan 8.310 nan 0.000 0.521 64 N N 1.887 120.645 118.700 0.096 0.000 1.784 64 N HA 0.400 5.147 4.740 0.011 0.000 0.206 64 N C 0.892 176.417 175.510 0.026 0.000 1.201 64 N CA 0.673 53.755 53.050 0.052 0.000 1.029 64 N CB -0.813 37.701 38.487 0.045 0.000 1.344 64 N HN 0.326 nan 8.380 nan 0.000 0.412 65 G N -0.496 108.295 108.800 -0.015 0.000 2.750 65 G HA2 0.076 4.042 3.960 0.011 0.000 0.250 65 G HA3 0.076 4.042 3.960 0.011 0.000 0.250 65 G C -0.752 174.073 174.900 -0.125 0.000 1.230 65 G CA 0.012 45.066 45.100 -0.075 0.000 0.883 65 G HN 0.509 nan 8.290 nan 0.000 0.573 66 D N -1.166 119.119 120.400 -0.191 0.000 2.308 66 D HA 0.286 4.933 4.640 0.011 0.000 0.242 66 D C 0.902 176.846 176.300 -0.594 0.000 1.059 66 D CA -0.501 53.312 54.000 -0.313 0.000 0.830 66 D CB 1.572 42.303 40.800 -0.114 0.000 1.161 66 D HN 0.267 nan 8.370 nan 0.000 0.494 67 K N 2.378 121.992 120.400 -1.309 0.000 2.487 67 K HA 0.156 4.483 4.320 0.011 0.000 0.192 67 K C 0.539 176.729 176.600 -0.684 0.000 1.027 67 K CA 0.457 56.071 56.287 -1.120 0.000 1.054 67 K CB -0.010 31.561 32.500 -1.547 0.000 0.824 67 K HN 0.534 nan 8.250 nan 0.000 0.510 68 I N -4.137 116.124 120.570 -0.514 0.000 2.918 68 I HA 0.203 4.380 4.170 0.011 0.000 0.301 68 I C -0.904 175.193 176.117 -0.032 0.000 1.312 68 I CA -1.001 60.209 61.300 -0.149 0.000 1.007 68 I CB 2.327 40.322 38.000 -0.009 0.000 1.281 68 I HN -0.328 nan 8.210 nan 0.000 0.440 69 T N 4.301 118.897 114.554 0.071 0.000 3.455 69 T HA 0.199 4.556 4.350 0.011 0.000 0.286 69 T C 0.423 175.218 174.700 0.158 0.000 1.157 69 T CA -0.317 61.831 62.100 0.080 0.000 1.090 69 T CB -0.559 68.345 68.868 0.060 0.000 1.112 69 T HN 0.607 nan 8.240 nan 0.000 0.779 70 V N 2.184 122.181 119.914 0.139 0.000 2.416 70 V HA 0.201 4.328 4.120 0.011 0.000 0.267 70 V C 0.385 176.552 176.094 0.122 0.000 1.007 70 V CA -0.524 61.892 62.300 0.192 0.000 1.102 70 V CB -0.677 31.258 31.823 0.187 0.000 1.035 70 V HN 0.533 nan 8.190 nan 0.000 0.473 71 K N 5.802 126.306 120.400 0.174 0.000 2.107 71 K HA 0.388 4.715 4.320 0.011 0.000 0.251 71 K C -1.800 174.861 176.600 0.102 0.000 1.012 71 K CA -1.521 54.797 56.287 0.053 0.000 0.920 71 K CB 0.667 33.128 32.500 -0.066 0.000 1.033 71 K HN 0.359 nan 8.250 nan 0.000 0.478 72 P HA -0.043 nan 4.420 nan 0.000 0.245 72 P C -0.684 176.707 177.300 0.152 0.000 1.212 72 P CA 0.573 63.691 63.100 0.030 0.000 0.774 72 P CB 0.076 31.745 31.700 -0.051 0.000 0.999 73 D N 0.052 120.527 120.400 0.125 0.000 2.422 73 D HA 0.033 4.680 4.640 0.011 0.000 0.227 73 D C 1.368 177.718 176.300 0.083 0.000 1.190 73 D CA -0.298 53.751 54.000 0.082 0.000 0.905 73 D CB 0.445 41.283 40.800 0.063 0.000 1.034 73 D HN -0.214 nan 8.370 nan 0.000 0.507 74 V N 1.811 121.682 119.914 -0.072 0.000 2.370 74 V HA -0.275 3.852 4.120 0.011 0.000 0.252 74 V C 1.844 177.686 176.094 -0.420 0.000 1.068 74 V CA 1.992 64.036 62.300 -0.426 0.000 1.061 74 V CB -0.764 30.510 31.823 -0.915 0.000 0.656 74 V HN 0.444 nan 8.190 nan 0.000 0.455 75 D N -1.149 119.045 120.400 -0.343 0.000 2.178 75 D HA -0.151 4.495 4.640 0.011 0.000 0.202 75 D C 1.850 178.171 176.300 0.036 0.000 0.974 75 D CA 1.154 55.080 54.000 -0.123 0.000 0.841 75 D CB -0.179 40.596 40.800 -0.040 0.000 0.953 75 D HN 0.630 nan 8.370 nan 0.000 0.478 76 Y N 0.545 120.837 120.300 -0.014 0.000 2.092 76 Y HA -0.175 4.382 4.550 0.011 0.000 0.282 76 Y C 2.440 178.394 175.900 0.090 0.000 1.126 76 Y CA 1.943 60.071 58.100 0.047 0.000 1.111 76 Y CB -0.778 37.709 38.460 0.045 0.000 0.987 76 Y HN -0.136 nan 8.280 nan 0.000 0.489 77 T N 1.373 116.113 114.554 0.311 0.000 2.680 77 T HA -0.291 4.066 4.350 0.011 0.000 0.268 77 T C 1.762 176.555 174.700 0.155 0.000 1.033 77 T CA 1.942 64.195 62.100 0.255 0.000 1.152 77 T CB -0.725 68.334 68.868 0.319 0.000 0.859 77 T HN 0.333 nan 8.240 nan 0.000 0.452 78 L N 1.424 122.699 121.223 0.086 0.000 2.027 78 L HA 0.024 4.370 4.340 0.011 0.000 0.206 78 L C 2.270 179.264 176.870 0.206 0.000 1.074 78 L CA 1.696 56.625 54.840 0.149 0.000 0.745 78 L CB -0.590 41.532 42.059 0.105 0.000 0.898 78 L HN 0.200 nan 8.230 nan 0.000 0.433 79 N N -1.256 117.501 118.700 0.095 0.000 2.188 79 N HA -0.186 4.560 4.740 0.011 0.000 0.184 79 N C 1.993 177.516 175.510 0.021 0.000 1.018 79 N CA 1.278 54.386 53.050 0.097 0.000 0.858 79 N CB 0.115 38.618 38.487 0.026 0.000 0.989 79 N HN 0.443 nan 8.380 nan 0.000 0.426 80 S N -0.055 115.569 115.700 -0.127 0.000 2.353 80 S HA -0.147 4.330 4.470 0.011 0.000 0.222 80 S C 1.799 176.504 174.600 0.174 0.000 1.035 80 S CA 0.908 59.059 58.200 -0.081 0.000 1.025 80 S CB -0.591 62.480 63.200 -0.216 0.000 0.902 80 S HN 0.424 nan 8.310 nan 0.000 0.440 81 F N 2.070 122.101 119.950 0.135 0.000 2.293 81 F HA 0.131 4.664 4.527 0.011 0.000 0.300 81 F C 2.097 178.092 175.800 0.324 0.000 1.086 81 F CA 0.905 59.064 58.000 0.265 0.000 1.375 81 F CB -0.620 38.519 39.000 0.232 0.000 1.045 81 F HN 0.273 nan 8.300 nan 0.000 0.516 82 A N 0.023 122.972 122.820 0.214 0.000 1.872 82 A HA -0.129 4.198 4.320 0.011 0.000 0.214 82 A C 2.190 179.782 177.584 0.013 0.000 1.187 82 A CA 1.529 53.631 52.037 0.109 0.000 0.614 82 A CB -0.754 18.376 19.000 0.216 0.000 0.826 82 A HN 0.461 nan 8.150 nan 0.000 0.442 83 E N -1.515 118.716 120.200 0.052 0.000 2.077 83 E HA -0.248 4.109 4.350 0.011 0.000 0.193 83 E C 1.758 178.368 176.600 0.018 0.000 0.989 83 E CA 1.306 57.720 56.400 0.024 0.000 0.800 83 E CB -0.253 29.468 29.700 0.035 0.000 0.746 83 E HN 0.841 nan 8.360 nan 0.000 0.452 84 W N 2.227 123.461 121.300 -0.110 0.000 2.333 84 W HA -0.230 4.436 4.660 0.011 0.000 0.316 84 W C 2.373 178.779 176.519 -0.188 0.000 1.215 84 W CA 1.610 58.883 57.345 -0.121 0.000 1.278 84 W CB -0.216 29.201 29.460 -0.072 0.000 1.154 84 W HN -0.124 nan 8.180 nan 0.000 0.486 85 R N 1.286 121.625 120.500 -0.267 0.000 2.143 85 R HA -0.287 4.060 4.340 0.011 0.000 0.239 85 R C 2.130 178.196 176.300 -0.390 0.000 1.126 85 R CA 2.725 58.566 56.100 -0.431 0.000 0.927 85 R CB -1.123 29.022 30.300 -0.258 0.000 0.860 85 R HN 0.381 nan 8.270 nan 0.000 0.433 86 K N -0.386 119.871 120.400 -0.239 0.000 2.167 86 K HA -0.044 4.282 4.320 0.011 0.000 0.203 86 K C 1.737 178.220 176.600 -0.195 0.000 1.052 86 K CA 1.815 57.989 56.287 -0.190 0.000 0.956 86 K CB -0.168 32.259 32.500 -0.122 0.000 0.735 86 K HN 0.328 nan 8.250 nan 0.000 0.451 87 T N -3.085 111.351 114.554 -0.197 0.000 3.081 87 T HA 0.105 4.462 4.350 0.011 0.000 0.250 87 T C 0.917 175.486 174.700 -0.218 0.000 1.100 87 T CA 0.715 62.721 62.100 -0.157 0.000 1.038 87 T CB 0.209 69.023 68.868 -0.090 0.000 0.962 87 T HN 0.304 nan 8.240 nan 0.000 0.516 88 D N -0.273 119.885 120.400 -0.403 0.000 3.045 88 D HA 0.232 4.879 4.640 0.011 0.000 0.196 88 D C 1.492 177.429 176.300 -0.604 0.000 1.520 88 D CA -0.222 53.479 54.000 -0.498 0.000 1.466 88 D CB -0.373 40.019 40.800 -0.680 0.000 1.152 88 D HN 0.068 nan 8.370 nan 0.000 0.254 89 L N 0.968 121.535 121.223 -1.092 0.000 2.043 89 L HA -0.025 4.321 4.340 0.011 0.000 0.212 89 L C 1.890 178.481 176.870 -0.465 0.000 1.075 89 L CA 1.635 55.907 54.840 -0.947 0.000 0.752 89 L CB -0.664 40.558 42.059 -1.395 0.000 0.891 89 L HN 0.319 nan 8.230 nan 0.000 0.432 90 L N -0.922 120.101 121.223 -0.332 0.000 2.395 90 L HA -0.065 4.281 4.340 0.011 0.000 0.218 90 L C 2.432 179.237 176.870 -0.109 0.000 1.130 90 L CA 1.686 56.454 54.840 -0.121 0.000 0.826 90 L CB -0.701 41.283 42.059 -0.124 0.000 0.941 90 L HN 0.625 nan 8.230 nan 0.000 0.451 91 T N -2.214 112.248 114.554 -0.154 0.000 2.904 91 T HA -0.187 4.169 4.350 0.011 0.000 0.267 91 T C 1.786 176.449 174.700 -0.062 0.000 1.059 91 T CA 1.180 63.221 62.100 -0.099 0.000 1.137 91 T CB -0.282 68.522 68.868 -0.107 0.000 0.879 91 T HN 0.601 nan 8.240 nan 0.000 0.467 92 R N -0.275 120.182 120.500 -0.071 0.000 2.476 92 R HA 0.479 4.826 4.340 0.011 0.000 0.276 92 R C -0.132 176.174 176.300 0.009 0.000 0.941 92 R CA -0.583 55.503 56.100 -0.024 0.000 1.088 92 R CB 0.371 30.660 30.300 -0.018 0.000 1.216 92 R HN 0.139 nan 8.270 nan 0.000 0.533 93 K N 1.631 122.035 120.400 0.006 0.000 2.588 93 K HA 0.211 4.537 4.320 0.011 0.000 0.250 93 K C -1.623 175.074 176.600 0.163 0.000 0.972 93 K CA -0.664 55.673 56.287 0.083 0.000 0.821 93 K CB 1.631 34.197 32.500 0.109 0.000 1.249 93 K HN 0.056 nan 8.250 nan 0.000 0.442 94 K N 4.503 124.993 120.400 0.150 0.000 2.412 94 K HA 0.133 4.460 4.320 0.011 0.000 0.281 94 K C -0.960 175.811 176.600 0.286 0.000 1.027 94 K CA 0.165 56.544 56.287 0.154 0.000 0.989 94 K CB 0.245 32.800 32.500 0.091 0.000 0.935 94 K HN 0.929 nan 8.250 nan 0.000 0.475 95 H N 1.649 120.756 119.070 0.062 0.000 3.057 95 H HA 0.059 4.622 4.556 0.011 0.000 0.308 95 H C -1.074 174.301 175.328 0.078 0.000 1.276 95 H CA -0.665 55.447 56.048 0.107 0.000 1.325 95 H CB 0.427 30.315 29.762 0.210 0.000 1.963 95 H HN 0.563 nan 8.280 nan 0.000 0.524 96 D N 1.184 121.577 120.400 -0.013 0.000 2.289 96 D HA 0.028 4.675 4.640 0.011 0.000 0.207 96 D C 0.056 176.308 176.300 -0.080 0.000 0.966 96 D CA 1.046 55.010 54.000 -0.059 0.000 0.868 96 D CB 0.416 41.245 40.800 0.048 0.000 0.943 96 D HN 0.546 nan 8.370 nan 0.000 0.514 97 N N -1.198 117.510 118.700 0.014 0.000 2.815 97 N HA 0.458 5.205 4.740 0.011 0.000 0.253 97 N C -2.089 173.636 175.510 0.358 0.000 1.202 97 N CA -0.403 52.728 53.050 0.134 0.000 0.925 97 N CB 1.581 40.149 38.487 0.136 0.000 1.622 97 N HN -0.072 nan 8.380 nan 0.000 0.497 98 A N 1.630 124.669 122.820 0.365 0.000 2.539 98 A HA 0.776 5.102 4.320 0.011 0.000 0.296 98 A C -1.593 176.265 177.584 0.457 0.000 1.073 98 A CA -0.500 51.828 52.037 0.485 0.000 0.700 98 A CB 1.774 21.102 19.000 0.548 0.000 1.296 98 A HN 0.532 nan 8.150 nan 0.000 0.405 99 Q N 0.280 120.321 119.800 0.402 0.000 2.331 99 Q HA 0.467 4.814 4.340 0.011 0.000 0.272 99 Q C -1.812 174.202 176.000 0.025 0.000 1.062 99 Q CA -0.878 55.052 55.803 0.212 0.000 0.806 99 Q CB 2.722 31.543 28.738 0.138 0.000 1.312 99 Q HN 0.640 nan 8.270 nan 0.000 0.431 100 L N 3.613 124.650 121.223 -0.309 0.000 2.277 100 L HA 0.382 4.729 4.340 0.011 0.000 0.284 100 L C -1.667 175.051 176.870 -0.253 0.000 1.028 100 L CA -0.395 54.117 54.840 -0.546 0.000 0.835 100 L CB 0.548 41.858 42.059 -1.248 0.000 1.215 100 L HN 0.475 nan 8.230 nan 0.000 0.425 101 L N 5.247 126.373 121.223 -0.162 0.000 2.315 101 L HA 0.511 4.857 4.340 0.011 0.000 0.283 101 L C 0.448 177.289 176.870 -0.050 0.000 1.089 101 L CA 0.535 55.332 54.840 -0.071 0.000 0.833 101 L CB 1.031 43.056 42.059 -0.056 0.000 1.170 101 L HN 0.689 nan 8.230 nan 0.000 0.442 102 T N 0.894 115.467 114.554 0.032 0.000 2.932 102 T HA 0.640 4.997 4.350 0.011 0.000 0.289 102 T C 0.661 175.375 174.700 0.024 0.000 1.039 102 T CA -0.290 61.838 62.100 0.046 0.000 1.024 102 T CB 1.964 70.925 68.868 0.155 0.000 1.090 102 T HN 0.511 nan 8.240 nan 0.000 0.496 103 A N 1.136 123.942 122.820 -0.024 0.000 2.431 103 A HA 0.467 4.794 4.320 0.011 0.000 0.239 103 A C 0.705 178.233 177.584 -0.094 0.000 1.230 103 A CA -0.390 51.626 52.037 -0.036 0.000 0.928 103 A CB -0.490 18.494 19.000 -0.027 0.000 1.006 103 A HN 0.854 nan 8.150 nan 0.000 0.520 104 I N -1.411 119.049 120.570 -0.184 0.000 2.365 104 I HA 0.395 4.572 4.170 0.011 0.000 0.291 104 I C -1.247 174.556 176.117 -0.523 0.000 1.004 104 I CA -0.761 60.365 61.300 -0.291 0.000 1.311 104 I CB 0.915 38.748 38.000 -0.280 0.000 1.401 104 I HN -0.053 nan 8.210 nan 0.000 0.491 105 D N 6.657 126.847 120.400 -0.349 0.000 2.425 105 D HA 0.172 4.819 4.640 0.011 0.000 0.247 105 D C -0.438 175.606 176.300 -0.427 0.000 1.147 105 D CA 0.537 54.366 54.000 -0.285 0.000 0.879 105 D CB 0.772 41.503 40.800 -0.115 0.000 1.179 105 D HN 0.351 nan 8.370 nan 0.000 0.456 106 F N 1.347 121.277 119.950 -0.033 0.000 2.380 106 F HA 0.145 4.679 4.527 0.011 0.000 0.321 106 F C 1.806 177.572 175.800 -0.057 0.000 1.103 106 F CA -0.844 57.123 58.000 -0.055 0.000 1.067 106 F CB 0.430 39.381 39.000 -0.081 0.000 1.265 106 F HN 0.120 nan 8.300 nan 0.000 0.517 107 N N 0.930 119.710 118.700 0.134 0.000 2.023 107 N HA -0.066 4.680 4.740 0.011 0.000 0.177 107 N C 0.651 176.178 175.510 0.028 0.000 1.114 107 N CA 1.070 54.146 53.050 0.044 0.000 0.940 107 N CB -0.881 37.617 38.487 0.018 0.000 1.016 107 N HN 0.746 nan 8.380 nan 0.000 0.429 108 G N 2.172 110.974 108.800 0.004 0.000 2.147 108 G HA2 0.013 3.980 3.960 0.011 0.000 0.269 108 G HA3 0.013 3.980 3.960 0.011 0.000 0.269 108 G C -2.183 172.722 174.900 0.008 0.000 0.912 108 G CA -0.505 44.594 45.100 -0.001 0.000 1.057 108 G HN 0.272 nan 8.290 nan 0.000 0.364 109 P HA -0.038 nan 4.420 nan 0.000 0.220 109 P C 0.084 177.389 177.300 0.009 0.000 1.000 109 P CA 0.968 64.079 63.100 0.018 0.000 1.063 109 P CB 0.041 31.745 31.700 0.007 0.000 1.023 110 T N 3.897 118.474 114.554 0.038 0.000 2.812 110 T HA 0.385 4.742 4.350 0.011 0.000 0.282 110 T C 1.409 176.129 174.700 0.033 0.000 0.990 110 T CA -0.367 61.740 62.100 0.011 0.000 0.960 110 T CB 0.837 69.676 68.868 -0.049 0.000 0.948 110 T HN 0.137 nan 8.240 nan 0.000 0.438 111 I N 1.388 121.935 120.570 -0.038 0.000 3.462 111 I HA 0.341 4.517 4.170 0.011 0.000 0.290 111 I C 1.331 177.439 176.117 -0.016 0.000 1.236 111 I CA -0.005 61.265 61.300 -0.051 0.000 1.418 111 I CB 0.393 38.248 38.000 -0.242 0.000 1.102 111 I HN 0.620 nan 8.210 nan 0.000 0.441 112 G N -0.355 108.438 108.800 -0.011 0.000 2.692 112 G HA2 0.573 4.540 3.960 0.011 0.000 0.291 112 G HA3 0.573 4.540 3.960 0.011 0.000 0.291 112 G C -2.261 172.688 174.900 0.082 0.000 1.423 112 G CA -0.272 44.843 45.100 0.025 0.000 0.843 112 G HN -0.109 nan 8.290 nan 0.000 0.486 113 Y N -0.245 119.965 120.300 -0.149 0.000 2.333 113 Y HA 0.608 5.165 4.550 0.011 0.000 0.319 113 Y C -0.588 175.194 175.900 -0.197 0.000 1.200 113 Y CA -0.306 57.666 58.100 -0.213 0.000 1.084 113 Y CB 1.636 39.910 38.460 -0.309 0.000 1.268 113 Y HN 1.158 nan 8.280 nan 0.000 0.422 114 A N 3.933 126.443 122.820 -0.517 0.000 2.572 114 A HA 0.708 5.035 4.320 0.011 0.000 0.295 114 A C -2.196 175.093 177.584 -0.491 0.000 1.072 114 A CA -0.721 51.110 52.037 -0.343 0.000 0.691 114 A CB 0.943 19.885 19.000 -0.097 0.000 1.291 114 A HN 0.606 nan 8.150 nan 0.000 0.404 115 Y N 0.982 121.149 120.300 -0.223 0.000 2.411 115 Y HA 0.369 4.926 4.550 0.011 0.000 0.333 115 Y C 1.144 176.914 175.900 -0.216 0.000 1.186 115 Y CA 0.415 58.386 58.100 -0.216 0.000 1.381 115 Y CB 0.522 38.901 38.460 -0.135 0.000 1.273 115 Y HN 0.606 nan 8.280 nan 0.000 0.546 116 I N -0.302 120.224 120.570 -0.073 0.000 2.474 116 I HA 0.503 4.679 4.170 0.011 0.000 0.287 116 I C 1.035 177.109 176.117 -0.072 0.000 1.048 116 I CA -0.621 60.613 61.300 -0.109 0.000 1.383 116 I CB 0.673 38.613 38.000 -0.100 0.000 1.412 116 I HN 0.839 nan 8.210 nan 0.000 0.531 117 G N 4.414 113.079 108.800 -0.225 0.000 2.412 117 G HA2 -0.275 3.692 3.960 0.011 0.000 0.297 117 G HA3 -0.275 3.692 3.960 0.011 0.000 0.297 117 G C 0.581 175.504 174.900 0.039 0.000 0.965 117 G CA 0.651 45.559 45.100 -0.320 0.000 1.134 117 G HN 1.125 nan 8.290 nan 0.000 0.511 118 S N -1.296 114.391 115.700 -0.021 0.000 2.539 118 S HA 0.415 4.891 4.470 0.011 0.000 0.221 118 S C 0.995 175.658 174.600 0.105 0.000 0.987 118 S CA 0.304 58.529 58.200 0.040 0.000 0.929 118 S CB 0.376 63.559 63.200 -0.028 0.000 0.832 118 S HN 0.553 nan 8.310 nan 0.000 0.492 119 M N 2.408 122.095 119.600 0.145 0.000 2.501 119 M HA 0.188 4.675 4.480 0.011 0.000 0.363 119 M C 0.389 176.772 176.300 0.139 0.000 1.708 119 M CA -0.302 55.086 55.300 0.148 0.000 1.078 119 M CB -1.693 31.024 32.600 0.195 0.000 2.107 119 M HN 0.569 nan 8.290 nan 0.000 0.466 120 c N 1.230 119.868 118.600 0.064 0.000 5.829 120 c HA -0.168 4.409 4.570 0.011 0.000 0.216 120 c C 0.589 174.667 174.090 -0.019 0.000 1.281 120 c CA 0.167 56.501 56.329 0.008 0.000 1.150 120 c CB -2.743 39.773 42.510 0.009 0.000 2.236 120 c HN 0.872 nan 8.230 nan 0.000 0.641 121 H N 2.718 121.751 119.070 -0.062 0.000 3.004 121 H HA 0.095 4.658 4.556 0.011 0.000 0.316 121 H C -1.169 174.081 175.328 -0.131 0.000 1.014 121 H CA 0.091 56.079 56.048 -0.100 0.000 1.454 121 H CB 1.130 30.814 29.762 -0.129 0.000 1.472 121 H HN 0.181 nan 8.280 nan 0.000 0.571 122 P HA -0.235 nan 4.420 nan 0.000 0.217 122 P C 1.353 178.598 177.300 -0.090 0.000 1.158 122 P CA 2.151 65.101 63.100 -0.250 0.000 0.887 122 P CB 0.247 31.751 31.700 -0.326 0.000 0.792 123 K N -1.296 119.175 120.400 0.118 0.000 2.214 123 K HA 0.065 4.391 4.320 0.011 0.000 0.201 123 K C 1.913 178.488 176.600 -0.042 0.000 1.049 123 K CA 0.473 56.799 56.287 0.065 0.000 0.978 123 K CB 0.115 32.652 32.500 0.063 0.000 0.842 123 K HN -0.168 nan 8.250 nan 0.000 0.474 124 R N 0.297 120.750 120.500 -0.078 0.000 2.317 124 R HA 0.132 4.479 4.340 0.011 0.000 0.208 124 R C 0.777 176.938 176.300 -0.232 0.000 0.914 124 R CA 0.078 55.808 56.100 -0.616 0.000 1.060 124 R CB 0.460 30.084 30.300 -1.127 0.000 1.015 124 R HN -0.055 nan 8.270 nan 0.000 0.498 125 S N 1.032 116.716 115.700 -0.026 0.000 3.864 125 S HA 0.152 4.629 4.470 0.011 0.000 0.202 125 S C -0.103 174.562 174.600 0.110 0.000 1.402 125 S CA -0.507 57.715 58.200 0.037 0.000 1.072 125 S CB -0.814 62.388 63.200 0.004 0.000 1.383 125 S HN 0.158 nan 8.310 nan 0.000 0.458 126 V N -1.071 118.965 119.914 0.203 0.000 3.159 126 V HA 1.052 5.179 4.120 0.011 0.000 0.308 126 V C -0.488 175.806 176.094 0.332 0.000 1.190 126 V CA -0.782 61.712 62.300 0.322 0.000 1.037 126 V CB 1.353 33.440 31.823 0.440 0.000 1.060 126 V HN 0.402 nan 8.190 nan 0.000 0.437 127 A N 2.057 125.049 122.820 0.286 0.000 2.593 127 A HA 0.942 5.269 4.320 0.011 0.000 0.290 127 A C -1.303 176.336 177.584 0.090 0.000 1.126 127 A CA -0.473 51.663 52.037 0.164 0.000 0.695 127 A CB 1.890 20.952 19.000 0.104 0.000 1.290 127 A HN 1.971 nan 8.150 nan 0.000 0.414 128 I N 0.824 121.396 120.570 0.003 0.000 2.465 128 I HA 0.738 4.914 4.170 0.011 0.000 0.291 128 I C -1.714 174.366 176.117 -0.060 0.000 1.014 128 I CA -0.812 60.429 61.300 -0.099 0.000 1.093 128 I CB 1.667 39.551 38.000 -0.194 0.000 1.267 128 I HN 0.410 nan 8.210 nan 0.000 0.431 129 V N 5.799 125.693 119.914 -0.034 0.000 2.823 129 V HA 0.448 4.575 4.120 0.011 0.000 0.312 129 V C -0.604 175.530 176.094 0.067 0.000 1.072 129 V CA -0.579 61.733 62.300 0.020 0.000 0.937 129 V CB 2.050 33.892 31.823 0.031 0.000 1.013 129 V HN 0.795 nan 8.190 nan 0.000 0.430 130 E N 1.923 122.186 120.200 0.104 0.000 2.204 130 E HA 0.265 4.622 4.350 0.011 0.000 0.276 130 E C -0.238 176.446 176.600 0.140 0.000 0.974 130 E CA -0.444 56.057 56.400 0.168 0.000 0.815 130 E CB 1.440 31.268 29.700 0.213 0.000 1.119 130 E HN 0.602 nan 8.360 nan 0.000 0.393 131 D N 3.921 124.388 120.400 0.111 0.000 2.911 131 D HA -0.095 4.552 4.640 0.011 0.000 0.233 131 D C 0.257 176.630 176.300 0.122 0.000 1.134 131 D CA 0.166 54.215 54.000 0.081 0.000 1.011 131 D CB -0.633 40.187 40.800 0.033 0.000 1.174 131 D HN 0.519 nan 8.370 nan 0.000 0.440 132 Y N 0.682 120.989 120.300 0.012 0.000 2.298 132 Y HA -0.119 4.438 4.550 0.011 0.000 0.287 132 Y C 0.617 176.513 175.900 -0.006 0.000 1.164 132 Y CA 0.875 58.979 58.100 0.006 0.000 1.229 132 Y CB 0.149 38.613 38.460 0.006 0.000 0.977 132 Y HN 0.121 nan 8.280 nan 0.000 0.538 133 S N -1.412 114.251 115.700 -0.062 0.000 2.537 133 S HA 0.319 4.796 4.470 0.011 0.000 0.271 133 S C -2.144 172.409 174.600 -0.078 0.000 1.148 133 S CA -0.909 57.193 58.200 -0.164 0.000 0.868 133 S CB 1.538 64.595 63.200 -0.237 0.000 1.115 133 S HN -0.046 nan 8.310 nan 0.000 0.461 134 P HA 0.056 nan 4.420 nan 0.000 0.220 134 P C 0.377 177.648 177.300 -0.049 0.000 1.148 134 P CA 0.662 63.727 63.100 -0.057 0.000 0.803 134 P CB -0.168 31.497 31.700 -0.059 0.000 0.782 135 I N 2.148 122.682 120.570 -0.060 0.000 2.576 135 I HA -0.046 4.130 4.170 0.011 0.000 0.288 135 I C 1.736 177.834 176.117 -0.032 0.000 1.126 135 I CA -0.136 61.136 61.300 -0.047 0.000 1.362 135 I CB -0.076 37.891 38.000 -0.056 0.000 1.419 135 I HN -0.054 nan 8.210 nan 0.000 0.533 136 N N 5.608 124.292 118.700 -0.026 0.000 2.021 136 N HA -0.258 4.488 4.740 0.011 0.000 0.198 136 N C 1.819 177.318 175.510 -0.018 0.000 1.041 136 N CA 1.467 54.506 53.050 -0.019 0.000 0.862 136 N CB -0.176 38.301 38.487 -0.016 0.000 1.048 136 N HN 0.603 nan 8.380 nan 0.000 0.427 137 L N 1.510 122.717 121.223 -0.028 0.000 2.127 137 L HA -0.154 4.193 4.340 0.011 0.000 0.211 137 L C 2.244 179.095 176.870 -0.032 0.000 1.089 137 L CA 0.898 55.715 54.840 -0.038 0.000 0.757 137 L CB -0.098 41.928 42.059 -0.056 0.000 0.899 137 L HN -0.066 nan 8.230 nan 0.000 0.434 138 V N -0.981 118.921 119.914 -0.019 0.000 2.261 138 V HA -0.295 3.832 4.120 0.011 0.000 0.246 138 V C 2.407 178.522 176.094 0.035 0.000 1.047 138 V CA 1.849 64.155 62.300 0.010 0.000 1.015 138 V CB -0.285 31.549 31.823 0.018 0.000 0.642 138 V HN 0.297 nan 8.190 nan 0.000 0.446 139 V N 0.179 120.113 119.914 0.034 0.000 2.332 139 V HA -0.292 3.835 4.120 0.011 0.000 0.248 139 V C 2.700 178.810 176.094 0.028 0.000 1.055 139 V CA 2.045 64.371 62.300 0.044 0.000 1.038 139 V CB -1.188 30.652 31.823 0.029 0.000 0.651 139 V HN 0.576 nan 8.190 nan 0.000 0.450 140 A N -0.100 122.727 122.820 0.011 0.000 1.873 140 A HA -0.224 4.103 4.320 0.011 0.000 0.218 140 A C 2.400 179.991 177.584 0.012 0.000 1.193 140 A CA 2.451 54.495 52.037 0.011 0.000 0.629 140 A CB -0.931 18.067 19.000 -0.003 0.000 0.826 140 A HN 0.339 nan 8.150 nan 0.000 0.447 141 V N 1.031 120.935 119.914 -0.017 0.000 2.332 141 V HA -0.288 3.838 4.120 0.011 0.000 0.248 141 V C 2.421 178.510 176.094 -0.007 0.000 1.055 141 V CA 1.910 64.183 62.300 -0.045 0.000 1.038 141 V CB -0.823 30.945 31.823 -0.092 0.000 0.651 141 V HN 0.581 nan 8.190 nan 0.000 0.450 142 I N -0.916 119.661 120.570 0.011 0.000 2.264 142 I HA -0.273 3.904 4.170 0.011 0.000 0.248 142 I C 2.342 178.520 176.117 0.101 0.000 1.111 142 I CA 1.870 63.197 61.300 0.044 0.000 1.382 142 I CB -1.246 36.778 38.000 0.040 0.000 1.060 142 I HN 0.333 nan 8.210 nan 0.000 0.418 143 M N 0.558 120.204 119.600 0.077 0.000 2.123 143 M HA -0.078 4.408 4.480 0.011 0.000 0.263 143 M C 2.554 178.921 176.300 0.111 0.000 1.069 143 M CA 1.758 57.111 55.300 0.087 0.000 1.133 143 M CB -0.346 32.295 32.600 0.069 0.000 1.356 143 M HN 0.251 nan 8.290 nan 0.000 0.415 144 A N -0.423 122.464 122.820 0.112 0.000 1.892 144 A HA -0.278 4.048 4.320 0.011 0.000 0.218 144 A C 1.789 179.502 177.584 0.215 0.000 1.188 144 A CA 2.384 54.527 52.037 0.176 0.000 0.631 144 A CB -1.163 17.918 19.000 0.135 0.000 0.822 144 A HN 0.571 nan 8.150 nan 0.000 0.447 145 H N -0.093 118.988 119.070 0.019 0.000 2.256 145 H HA -0.083 4.480 4.556 0.011 0.000 0.299 145 H C 1.867 177.200 175.328 0.008 0.000 1.071 145 H CA 1.980 58.011 56.048 -0.029 0.000 1.280 145 H CB -0.038 29.678 29.762 -0.077 0.000 1.370 145 H HN 0.386 nan 8.280 nan 0.000 0.490 146 E N -0.044 120.239 120.200 0.138 0.000 2.401 146 E HA -0.167 4.189 4.350 0.011 0.000 0.199 146 E C 2.196 178.831 176.600 0.058 0.000 1.023 146 E CA 0.720 57.189 56.400 0.115 0.000 0.859 146 E CB -0.221 29.558 29.700 0.131 0.000 0.780 146 E HN 0.604 nan 8.360 nan 0.000 0.523 147 M N -0.181 119.449 119.600 0.050 0.000 2.134 147 M HA -0.011 4.475 4.480 0.011 0.000 0.262 147 M C 2.186 178.452 176.300 -0.057 0.000 1.076 147 M CA 1.646 56.961 55.300 0.025 0.000 1.143 147 M CB -0.274 32.362 32.600 0.060 0.000 1.346 147 M HN 0.119 nan 8.290 nan 0.000 0.421 148 G N -0.246 108.522 108.800 -0.054 0.000 2.503 148 G HA2 -0.289 3.678 3.960 0.011 0.000 0.221 148 G HA3 -0.289 3.678 3.960 0.011 0.000 0.221 148 G C 1.244 175.985 174.900 -0.266 0.000 1.131 148 G CA 1.206 46.212 45.100 -0.157 0.000 0.756 148 G HN 0.488 nan 8.290 nan 0.000 0.572 149 H N 0.637 119.554 119.070 -0.254 0.000 2.256 149 H HA -0.051 4.512 4.556 0.011 0.000 0.299 149 H C 2.622 177.782 175.328 -0.281 0.000 1.071 149 H CA 1.405 57.273 56.048 -0.299 0.000 1.280 149 H CB -0.827 28.756 29.762 -0.299 0.000 1.370 149 H HN 0.421 nan 8.280 nan 0.000 0.490 150 N N 0.353 119.016 118.700 -0.061 0.000 2.242 150 N HA -0.185 4.562 4.740 0.011 0.000 0.193 150 N C 0.837 176.155 175.510 -0.319 0.000 1.000 150 N CA 0.582 53.568 53.050 -0.107 0.000 0.885 150 N CB -0.098 38.372 38.487 -0.028 0.000 0.988 150 N HN 0.187 nan 8.380 nan 0.000 0.444 151 L N -0.435 120.528 121.223 -0.434 0.000 2.872 151 L HA 0.250 4.597 4.340 0.011 0.000 0.245 151 L C 1.027 177.260 176.870 -1.061 0.000 1.211 151 L CA -0.264 54.100 54.840 -0.793 0.000 1.013 151 L CB 0.423 42.207 42.059 -0.459 0.000 1.326 151 L HN 0.097 nan 8.230 nan 0.000 0.525 152 G N 0.914 109.250 108.800 -0.773 0.000 2.198 152 G HA2 -0.289 3.677 3.960 0.011 0.000 0.260 152 G HA3 -0.289 3.677 3.960 0.011 0.000 0.260 152 G C 0.139 174.962 174.900 -0.129 0.000 1.025 152 G CA 0.041 44.898 45.100 -0.406 0.000 0.769 152 G HN 0.345 nan 8.290 nan 0.000 0.507 153 I N 0.786 121.250 120.570 -0.177 0.000 2.353 153 I HA 0.412 4.589 4.170 0.011 0.000 0.293 153 I C 0.624 176.694 176.117 -0.078 0.000 0.992 153 I CA -0.861 60.390 61.300 -0.082 0.000 1.268 153 I CB 1.034 38.948 38.000 -0.144 0.000 1.387 153 I HN 0.064 nan 8.210 nan 0.000 0.478 154 H N 3.736 122.825 119.070 0.030 0.000 2.616 154 H HA 0.322 4.885 4.556 0.011 0.000 0.353 154 H C -0.544 174.884 175.328 0.167 0.000 1.170 154 H CA -0.907 55.213 56.048 0.119 0.000 1.212 154 H CB 1.472 31.305 29.762 0.117 0.000 1.653 154 H HN 0.457 nan 8.280 nan 0.000 0.537 155 H N 1.317 120.502 119.070 0.191 0.000 3.173 155 H HA -0.111 4.452 4.556 0.011 0.000 0.311 155 H C -0.131 175.287 175.328 0.150 0.000 0.972 155 H CA 0.478 56.626 56.048 0.166 0.000 1.384 155 H CB 0.006 29.875 29.762 0.178 0.000 1.349 155 H HN 0.355 nan 8.280 nan 0.000 0.582 156 D N 3.262 123.753 120.400 0.153 0.000 2.383 156 D HA -0.077 4.570 4.640 0.011 0.000 0.275 156 D C 1.397 177.777 176.300 0.133 0.000 1.344 156 D CA 0.557 54.639 54.000 0.136 0.000 0.984 156 D CB 0.214 41.072 40.800 0.097 0.000 1.104 156 D HN 0.731 nan 8.370 nan 0.000 0.524 157 T N 1.018 115.651 114.554 0.131 0.000 2.210 157 T HA -0.282 4.074 4.350 0.011 0.000 0.204 157 T C 0.862 175.582 174.700 0.035 0.000 1.651 157 T CA 1.349 63.503 62.100 0.090 0.000 1.240 157 T CB 0.049 68.961 68.868 0.073 0.000 0.866 157 T HN 0.261 nan 8.240 nan 0.000 0.385 158 D N -1.183 119.212 120.400 -0.008 0.000 2.449 158 D HA 0.291 4.938 4.640 0.011 0.000 0.255 158 D C 0.153 176.296 176.300 -0.262 0.000 1.121 158 D CA -0.061 53.833 54.000 -0.176 0.000 0.830 158 D CB 0.708 41.350 40.800 -0.262 0.000 1.280 158 D HN 0.402 nan 8.370 nan 0.000 0.522 159 F N 0.726 120.704 119.950 0.046 0.000 2.944 159 F HA 0.187 4.721 4.527 0.011 0.000 0.332 159 F C -0.107 175.719 175.800 0.044 0.000 1.215 159 F CA -1.351 56.672 58.000 0.038 0.000 1.079 159 F CB -0.287 38.731 39.000 0.030 0.000 1.272 159 F HN -0.164 nan 8.300 nan 0.000 0.509 160 c N 0.570 119.310 118.600 0.233 0.000 2.676 160 c HA 0.579 5.156 4.570 0.011 0.000 0.416 160 c C 1.107 175.291 174.090 0.156 0.000 1.299 160 c CA -0.280 56.151 56.329 0.171 0.000 2.048 160 c CB 0.470 43.074 42.510 0.157 0.000 2.713 160 c HN 0.498 nan 8.230 nan 0.000 0.624 161 S N -0.142 115.629 115.700 0.119 0.000 2.627 161 S HA 0.744 5.221 4.470 0.011 0.000 0.283 161 S C -0.452 174.191 174.600 0.072 0.000 1.127 161 S CA -0.353 57.901 58.200 0.090 0.000 0.863 161 S CB 1.466 64.696 63.200 0.050 0.000 1.121 161 S HN 1.467 nan 8.310 nan 0.000 0.479 162 c N 0.995 119.635 118.600 0.067 0.000 3.090 162 c HA 0.774 5.350 4.570 0.011 0.000 0.227 162 c C 0.938 175.085 174.090 0.095 0.000 1.753 162 c CA -0.086 56.270 56.329 0.046 0.000 1.152 162 c CB -1.218 41.333 42.510 0.069 0.000 2.036 162 c HN 1.921 nan 8.230 nan 0.000 0.610 163 G N 1.743 110.549 108.800 0.010 0.000 2.584 163 G HA2 -0.111 3.856 3.960 0.011 0.000 0.229 163 G HA3 -0.111 3.856 3.960 0.011 0.000 0.229 163 G C -0.338 174.455 174.900 -0.178 0.000 1.320 163 G CA 0.351 45.395 45.100 -0.093 0.000 0.891 163 G HN 0.464 nan 8.290 nan 0.000 0.573 164 D N 0.957 121.087 120.400 -0.449 0.000 2.690 164 D HA 0.345 4.992 4.640 0.011 0.000 0.236 164 D C -0.156 175.926 176.300 -0.365 0.000 1.218 164 D CA 0.550 54.345 54.000 -0.343 0.000 0.829 164 D CB -0.167 40.454 40.800 -0.298 0.000 1.009 164 D HN 0.306 nan 8.370 nan 0.000 0.482 165 Y N 0.122 120.461 120.300 0.065 0.000 2.487 165 Y HA 0.406 4.963 4.550 0.011 0.000 0.337 165 Y C -1.954 173.995 175.900 0.083 0.000 1.076 165 Y CA -3.003 55.168 58.100 0.118 0.000 1.115 165 Y CB 0.340 38.980 38.460 0.301 0.000 1.235 165 Y HN -0.172 nan 8.280 nan 0.000 0.468 166 P HA 0.183 nan 4.420 nan 0.000 0.276 166 P C -0.872 176.476 177.300 0.081 0.000 1.235 166 P CA -0.300 62.861 63.100 0.101 0.000 0.772 166 P CB 0.429 32.158 31.700 0.049 0.000 0.871 167 c N 3.176 121.799 118.600 0.039 0.000 2.351 167 c HA 0.309 4.886 4.570 0.011 0.000 0.359 167 c C 2.441 176.454 174.090 -0.129 0.000 1.193 167 c CA -0.546 55.779 56.329 -0.007 0.000 2.270 167 c CB 0.194 42.728 42.510 0.041 0.000 2.369 167 c HN 0.590 nan 8.230 nan 0.000 0.553 168 I N 1.426 121.830 120.570 -0.276 0.000 2.286 168 I HA -0.114 4.063 4.170 0.011 0.000 0.248 168 I C 1.642 177.663 176.117 -0.160 0.000 1.115 168 I CA 1.886 62.937 61.300 -0.416 0.000 1.392 168 I CB -0.490 36.833 38.000 -1.129 0.000 1.065 168 I HN 0.602 nan 8.210 nan 0.000 0.418 169 M N 0.673 120.219 119.600 -0.091 0.000 2.738 169 M HA 0.272 4.759 4.480 0.011 0.000 0.295 169 M C 0.745 176.982 176.300 -0.106 0.000 1.266 169 M CA -0.164 55.159 55.300 0.038 0.000 0.985 169 M CB -0.667 31.955 32.600 0.037 0.000 1.365 169 M HN -0.059 nan 8.290 nan 0.000 0.492 170 G N 1.551 110.255 108.800 -0.160 0.000 2.483 170 G HA2 0.306 4.272 3.960 0.011 0.000 0.248 170 G HA3 0.306 4.272 3.960 0.011 0.000 0.248 170 G C -1.662 173.043 174.900 -0.326 0.000 1.248 170 G CA -0.840 44.158 45.100 -0.170 0.000 0.838 170 G HN 0.205 nan 8.290 nan 0.000 0.566 171 P HA -0.112 nan 4.420 nan 0.000 0.219 171 P C 0.983 178.289 177.300 0.011 0.000 1.161 171 P CA 1.553 64.687 63.100 0.056 0.000 0.909 171 P CB 0.231 32.015 31.700 0.140 0.000 0.793 172 T N -2.413 112.112 114.554 -0.048 0.000 2.896 172 T HA 0.529 4.886 4.350 0.011 0.000 0.297 172 T C -0.458 174.177 174.700 -0.109 0.000 1.108 172 T CA -1.003 61.058 62.100 -0.065 0.000 1.004 172 T CB 0.532 69.390 68.868 -0.016 0.000 1.159 172 T HN -0.266 nan 8.240 nan 0.000 0.499 173 I N 3.182 123.674 120.570 -0.130 0.000 2.720 173 I HA 0.337 4.514 4.170 0.011 0.000 0.287 173 I C 1.174 177.271 176.117 -0.033 0.000 1.090 173 I CA -0.583 60.651 61.300 -0.110 0.000 1.384 173 I CB 1.222 39.155 38.000 -0.112 0.000 1.420 173 I HN 0.710 nan 8.210 nan 0.000 0.575 174 S N 2.850 118.540 115.700 -0.017 0.000 2.738 174 S HA 0.290 4.767 4.470 0.011 0.000 0.284 174 S C 0.527 175.149 174.600 0.037 0.000 1.146 174 S CA -0.702 57.505 58.200 0.012 0.000 0.997 174 S CB 1.214 64.419 63.200 0.009 0.000 1.081 174 S HN 0.611 nan 8.310 nan 0.000 0.553 175 N N 0.572 119.291 118.700 0.031 0.000 2.446 175 N HA 0.132 4.878 4.740 0.011 0.000 0.179 175 N C -0.512 175.004 175.510 0.010 0.000 1.054 175 N CA 0.482 53.548 53.050 0.026 0.000 0.905 175 N CB -0.095 38.402 38.487 0.017 0.000 0.973 175 N HN 0.733 nan 8.380 nan 0.000 0.448 176 E N 0.135 120.342 120.200 0.012 0.000 3.132 176 E HA 0.268 4.625 4.350 0.011 0.000 0.241 176 E C -2.601 174.001 176.600 0.003 0.000 1.196 176 E CA -1.476 54.928 56.400 0.006 0.000 0.869 176 E CB 1.289 30.999 29.700 0.016 0.000 1.387 176 E HN 0.102 nan 8.360 nan 0.000 0.393 177 P HA -0.029 nan 4.420 nan 0.000 0.270 177 P C -0.306 176.939 177.300 -0.092 0.000 1.227 177 P CA -0.036 63.032 63.100 -0.053 0.000 0.788 177 P CB 0.737 32.395 31.700 -0.070 0.000 0.926 178 S N -0.644 114.962 115.700 -0.156 0.000 2.667 178 S HA 0.455 4.932 4.470 0.011 0.000 0.292 178 S C 0.055 174.341 174.600 -0.524 0.000 1.126 178 S CA -0.829 57.160 58.200 -0.352 0.000 0.881 178 S CB 1.683 64.689 63.200 -0.322 0.000 1.132 178 S HN 0.231 nan 8.310 nan 0.000 0.492 179 K N 0.191 120.047 120.400 -0.907 0.000 2.504 179 K HA 0.283 4.610 4.320 0.011 0.000 0.199 179 K C -1.076 175.173 176.600 -0.584 0.000 1.028 179 K CA 0.120 56.004 56.287 -0.672 0.000 1.164 179 K CB -0.374 31.809 32.500 -0.529 0.000 0.877 179 K HN 0.494 nan 8.250 nan 0.000 0.508 180 F N 0.233 120.067 119.950 -0.193 0.000 2.427 180 F HA 0.354 4.887 4.527 0.011 0.000 0.346 180 F C 0.283 175.973 175.800 -0.183 0.000 1.120 180 F CA -1.438 56.455 58.000 -0.179 0.000 1.033 180 F CB 0.693 39.564 39.000 -0.215 0.000 1.126 180 F HN -0.189 nan 8.300 nan 0.000 0.462 181 F N 1.441 121.438 119.950 0.079 0.000 2.379 181 F HA 0.372 4.906 4.527 0.011 0.000 0.332 181 F C 0.791 176.612 175.800 0.035 0.000 1.096 181 F CA -0.422 57.641 58.000 0.106 0.000 1.105 181 F CB 1.517 40.678 39.000 0.270 0.000 1.189 181 F HN 0.483 nan 8.300 nan 0.000 0.515 182 S N 2.071 117.976 115.700 0.342 0.000 2.669 182 S HA 0.154 4.631 4.470 0.011 0.000 0.270 182 S C 1.009 175.816 174.600 0.346 0.000 1.225 182 S CA -0.496 57.848 58.200 0.240 0.000 0.991 182 S CB 0.899 64.216 63.200 0.195 0.000 0.987 182 S HN 0.686 nan 8.310 nan 0.000 0.552 183 N N 0.905 119.764 118.700 0.265 0.000 2.120 183 N HA -0.146 4.600 4.740 0.011 0.000 0.188 183 N C 1.760 177.435 175.510 0.275 0.000 1.024 183 N CA 1.834 55.055 53.050 0.285 0.000 0.852 183 N CB -1.918 36.667 38.487 0.164 0.000 1.003 183 N HN 0.660 nan 8.380 nan 0.000 0.424 184 c N 0.476 119.210 118.600 0.223 0.000 2.398 184 c HA -0.021 4.556 4.570 0.011 0.000 0.276 184 c C 3.074 177.305 174.090 0.236 0.000 1.222 184 c CA 0.963 57.413 56.329 0.202 0.000 1.746 184 c CB -1.529 41.085 42.510 0.175 0.000 2.039 184 c HN 0.489 nan 8.230 nan 0.000 0.470 185 S N -0.573 115.293 115.700 0.278 0.000 2.359 185 S HA -0.220 4.257 4.470 0.011 0.000 0.224 185 S C 1.609 176.335 174.600 0.211 0.000 1.035 185 S CA 1.745 60.096 58.200 0.251 0.000 1.018 185 S CB -0.631 62.813 63.200 0.408 0.000 0.876 185 S HN 0.740 nan 8.310 nan 0.000 0.448 186 Y N 2.077 122.505 120.300 0.213 0.000 2.081 186 Y HA -0.238 4.318 4.550 0.011 0.000 0.280 186 Y C 1.958 177.960 175.900 0.170 0.000 1.163 186 Y CA 1.679 59.870 58.100 0.151 0.000 1.135 186 Y CB -0.369 38.145 38.460 0.091 0.000 0.970 186 Y HN 0.183 nan 8.280 nan 0.000 0.498 187 I N 0.273 121.109 120.570 0.445 0.000 2.052 187 I HA -0.438 3.739 4.170 0.011 0.000 0.235 187 I C 2.472 178.716 176.117 0.212 0.000 1.046 187 I CA 2.086 63.575 61.300 0.315 0.000 1.308 187 I CB -0.817 37.311 38.000 0.213 0.000 1.031 187 I HN 0.353 nan 8.210 nan 0.000 0.395 188 Q N -0.118 119.779 119.800 0.161 0.000 2.112 188 Q HA -0.280 4.066 4.340 0.011 0.000 0.206 188 Q C 2.466 178.516 176.000 0.085 0.000 0.987 188 Q CA 2.068 57.946 55.803 0.124 0.000 0.858 188 Q CB -0.618 28.191 28.738 0.118 0.000 0.905 188 Q HN 0.653 nan 8.270 nan 0.000 0.420 189 C N 0.021 119.312 119.300 -0.015 0.000 2.382 189 C HA -0.217 4.249 4.460 0.011 0.000 0.281 189 C C 2.157 177.062 174.990 -0.141 0.000 1.191 189 C CA 1.309 60.211 59.018 -0.193 0.000 1.772 189 C CB -1.224 26.257 27.740 -0.432 0.000 2.013 189 C HN 0.733 nan 8.230 nan 0.000 0.437 190 W N 0.754 121.980 121.300 -0.123 0.000 2.465 190 W HA -0.022 4.645 4.660 0.011 0.000 0.268 190 W C 2.429 178.934 176.519 -0.023 0.000 1.242 190 W CA 1.112 58.391 57.345 -0.109 0.000 1.248 190 W CB -0.466 28.865 29.460 -0.216 0.000 1.118 190 W HN 0.484 nan 8.180 nan 0.000 0.587 191 D N -0.184 120.340 120.400 0.207 0.000 2.084 191 D HA -0.212 4.435 4.640 0.011 0.000 0.196 191 D C 1.889 178.258 176.300 0.116 0.000 0.985 191 D CA 1.498 55.586 54.000 0.147 0.000 0.826 191 D CB -0.602 40.279 40.800 0.135 0.000 0.978 191 D HN 0.174 nan 8.370 nan 0.000 0.456 192 F N 1.771 121.718 119.950 -0.006 0.000 2.202 192 F HA -0.182 4.352 4.527 0.012 0.000 0.301 192 F C 2.097 177.865 175.800 -0.053 0.000 1.082 192 F CA 1.233 59.214 58.000 -0.032 0.000 1.313 192 F CB -0.209 38.759 39.000 -0.055 0.000 1.024 192 F HN -0.092 nan 8.300 nan 0.000 0.495 193 I N -0.686 119.820 120.570 -0.106 0.000 2.277 193 I HA -0.258 3.919 4.170 0.011 0.000 0.243 193 I C 2.480 178.540 176.117 -0.095 0.000 1.094 193 I CA 0.715 61.890 61.300 -0.207 0.000 1.393 193 I CB -0.585 37.271 38.000 -0.241 0.000 1.078 193 I HN 0.172 nan 8.210 nan 0.000 0.417 194 M N 1.137 120.764 119.600 0.045 0.000 2.084 194 M HA -0.198 4.289 4.480 0.011 0.000 0.259 194 M C 2.341 178.613 176.300 -0.047 0.000 1.072 194 M CA 2.040 57.365 55.300 0.042 0.000 1.107 194 M CB -0.825 31.821 32.600 0.077 0.000 1.299 194 M HN 0.144 nan 8.290 nan 0.000 0.413 195 K N -0.008 120.353 120.400 -0.066 0.000 1.969 195 K HA -0.172 4.154 4.320 0.011 0.000 0.216 195 K C 1.038 177.540 176.600 -0.163 0.000 1.048 195 K CA 1.487 57.720 56.287 -0.089 0.000 0.948 195 K CB -0.273 32.195 32.500 -0.052 0.000 0.726 195 K HN 0.226 nan 8.250 nan 0.000 0.442 196 E N 1.353 121.370 120.200 -0.306 0.000 2.338 196 E HA 0.024 4.380 4.350 0.011 0.000 0.231 196 E C -1.154 175.169 176.600 -0.462 0.000 1.231 196 E CA -0.323 55.849 56.400 -0.380 0.000 1.490 196 E CB -0.543 28.894 29.700 -0.438 0.000 1.360 196 E HN 0.346 nan 8.360 nan 0.000 0.435 197 N N 0.839 119.355 118.700 -0.306 0.000 2.047 197 N HA -0.088 4.659 4.740 0.011 0.000 0.292 197 N C -2.334 173.066 175.510 -0.184 0.000 1.356 197 N CA -0.621 52.297 53.050 -0.221 0.000 0.836 197 N CB 0.214 38.646 38.487 -0.093 0.000 1.113 197 N HN -0.121 nan 8.380 nan 0.000 0.495 198 P HA 0.107 nan 4.420 nan 0.000 0.291 198 P C -0.025 177.260 177.300 -0.024 0.000 1.340 198 P CA -0.386 62.671 63.100 -0.071 0.000 0.799 198 P CB 1.387 33.085 31.700 -0.004 0.000 0.917 199 Q N 1.269 121.058 119.800 -0.017 0.000 2.291 199 Q HA -0.118 4.229 4.340 0.011 0.000 0.205 199 Q C 1.502 177.513 176.000 0.019 0.000 0.970 199 Q CA 1.366 57.172 55.803 0.005 0.000 0.876 199 Q CB -0.336 28.403 28.738 0.002 0.000 0.935 199 Q HN 0.638 nan 8.270 nan 0.000 0.455 200 c N -0.153 118.454 118.600 0.012 0.000 2.511 200 c HA 0.142 4.719 4.570 0.011 0.000 0.277 200 c C 1.756 175.873 174.090 0.046 0.000 1.451 200 c CA -0.431 55.908 56.329 0.017 0.000 1.735 200 c CB -1.444 41.062 42.510 -0.006 0.000 1.704 200 c HN 0.508 nan 8.230 nan 0.000 0.571 201 I N -2.939 117.669 120.570 0.063 0.000 3.833 201 I HA 0.326 4.502 4.170 0.011 0.000 0.328 201 I C 1.106 177.316 176.117 0.156 0.000 1.554 201 I CA -0.205 61.160 61.300 0.108 0.000 1.116 201 I CB -0.246 37.804 38.000 0.084 0.000 1.182 201 I HN 0.181 nan 8.210 nan 0.000 0.459 202 L N 1.265 122.556 121.223 0.114 0.000 2.286 202 L HA 0.183 4.530 4.340 0.011 0.000 0.203 202 L C 1.013 177.926 176.870 0.071 0.000 1.068 202 L CA 0.241 55.153 54.840 0.120 0.000 0.811 202 L CB -0.446 41.660 42.059 0.079 0.000 0.989 202 L HN 0.507 nan 8.230 nan 0.000 0.467 203 N N 1.060 119.769 118.700 0.015 0.000 2.374 203 N HA -0.084 4.663 4.740 0.011 0.000 0.241 203 N C -0.178 175.201 175.510 -0.218 0.000 1.262 203 N CA -0.165 52.845 53.050 -0.067 0.000 0.880 203 N CB 0.647 39.110 38.487 -0.041 0.000 1.105 203 N HN 0.133 nan 8.380 nan 0.000 0.438 204 E N 1.181 121.169 120.200 -0.353 0.000 2.174 204 E HA 0.241 4.597 4.350 0.011 0.000 0.282 204 E C -2.300 174.101 176.600 -0.332 0.000 0.992 204 E CA -2.533 53.457 56.400 -0.684 0.000 0.803 204 E CB 0.735 30.051 29.700 -0.640 0.000 1.090 204 E HN 0.459 nan 8.360 nan 0.000 0.396 205 P HA -0.065 nan 4.420 nan 0.000 0.261 205 P C -0.468 176.771 177.300 -0.101 0.000 1.183 205 P CA 0.432 63.473 63.100 -0.098 0.000 0.761 205 P CB 0.282 31.970 31.700 -0.019 0.000 0.785 206 L N 2.109 123.292 121.223 -0.066 0.000 2.483 206 L HA 0.061 4.408 4.340 0.011 0.000 0.276 206 L C 2.125 178.958 176.870 -0.062 0.000 1.213 206 L CA 0.206 55.011 54.840 -0.058 0.000 0.843 206 L CB -0.011 42.024 42.059 -0.039 0.000 1.107 206 L HN 0.550 nan 8.230 nan 0.000 0.487 207 G N 0.153 108.909 108.800 -0.072 0.000 2.462 207 G HA2 -0.259 3.708 3.960 0.011 0.000 0.220 207 G HA3 -0.259 3.708 3.960 0.011 0.000 0.220 207 G C 1.358 176.223 174.900 -0.057 0.000 1.121 207 G CA 1.150 46.205 45.100 -0.076 0.000 0.758 207 G HN 0.773 nan 8.290 nan 0.000 0.559 208 T N -2.764 111.763 114.554 -0.044 0.000 3.100 208 T HA 0.087 4.443 4.350 0.011 0.000 0.253 208 T C 1.462 176.147 174.700 -0.025 0.000 1.118 208 T CA 0.878 62.957 62.100 -0.034 0.000 1.058 208 T CB 0.144 68.996 68.868 -0.027 0.000 0.953 208 T HN 0.041 nan 8.240 nan 0.000 0.515 209 D N 1.160 121.546 120.400 -0.023 0.000 2.347 209 D HA 0.208 4.855 4.640 0.011 0.000 0.215 209 D C 0.455 176.751 176.300 -0.007 0.000 0.976 209 D CA 0.289 54.284 54.000 -0.007 0.000 0.884 209 D CB 0.076 40.875 40.800 -0.002 0.000 0.915 209 D HN 0.526 nan 8.370 nan 0.000 0.526 210 I N 0.998 121.553 120.570 -0.024 0.000 2.359 210 I HA 0.046 4.223 4.170 0.011 0.000 0.294 210 I C 1.483 177.571 176.117 -0.048 0.000 0.987 210 I CA -0.566 60.717 61.300 -0.029 0.000 1.225 210 I CB 2.310 40.287 38.000 -0.038 0.000 1.366 210 I HN -0.276 nan 8.210 nan 0.000 0.466 211 V N 1.495 121.382 119.914 -0.045 0.000 3.660 211 V HA 0.150 4.277 4.120 0.011 0.000 0.276 211 V C 0.759 176.767 176.094 -0.143 0.000 1.317 211 V CA 0.124 62.390 62.300 -0.056 0.000 1.097 211 V CB -0.180 31.631 31.823 -0.020 0.000 0.863 211 V HN 0.703 nan 8.190 nan 0.000 0.438 212 S N 1.010 116.608 115.700 -0.170 0.000 2.541 212 S HA 0.662 5.139 4.470 0.011 0.000 0.283 212 S C -2.742 171.638 174.600 -0.368 0.000 1.196 212 S CA -1.533 56.410 58.200 -0.428 0.000 1.062 212 S CB 0.650 63.799 63.200 -0.085 0.000 1.009 212 S HN 0.267 nan 8.310 nan 0.000 0.502 213 P HA 0.148 nan 4.420 nan 0.000 0.260 213 P C -2.306 174.891 177.300 -0.172 0.000 1.172 213 P CA -0.404 62.526 63.100 -0.284 0.000 0.760 213 P CB -0.743 30.798 31.700 -0.265 0.000 0.773 214 P HA 0.004 nan 4.420 nan 0.000 0.267 214 P C -0.582 176.668 177.300 -0.082 0.000 1.201 214 P CA 0.454 63.494 63.100 -0.099 0.000 0.775 214 P CB 0.444 32.093 31.700 -0.086 0.000 0.854 215 V N 2.357 122.227 119.914 -0.074 0.000 2.709 215 V HA 0.253 4.379 4.120 0.011 0.000 0.308 215 V C -0.379 175.680 176.094 -0.059 0.000 1.062 215 V CA -0.524 61.740 62.300 -0.059 0.000 0.901 215 V CB 2.404 34.196 31.823 -0.052 0.000 1.003 215 V HN 0.662 nan 8.190 nan 0.000 0.425 216 c N 4.270 122.842 118.600 -0.047 0.000 2.265 216 c HA 0.694 5.271 4.570 0.011 0.000 0.332 216 c C 1.044 175.110 174.090 -0.039 0.000 1.248 216 c CA 0.700 57.003 56.329 -0.044 0.000 1.727 216 c CB -0.742 41.747 42.510 -0.034 0.000 2.348 216 c HN 1.567 nan 8.230 nan 0.000 0.519 217 G N 5.931 114.703 108.800 -0.047 0.000 2.414 217 G HA2 -0.204 3.763 3.960 0.011 0.000 0.256 217 G HA3 -0.204 3.763 3.960 0.011 0.000 0.256 217 G C 0.145 175.019 174.900 -0.044 0.000 1.128 217 G CA 0.365 45.441 45.100 -0.039 0.000 0.944 217 G HN 1.040 nan 8.290 nan 0.000 0.500 218 N N -0.540 118.115 118.700 -0.074 0.000 2.143 218 N HA 0.188 4.934 4.740 0.011 0.000 0.222 218 N C 0.721 176.124 175.510 -0.177 0.000 1.264 218 N CA 0.309 53.306 53.050 -0.088 0.000 0.897 218 N CB 0.558 38.998 38.487 -0.079 0.000 1.092 218 N HN 0.418 nan 8.380 nan 0.000 0.516 219 E N -0.189 119.895 120.200 -0.194 0.000 3.181 219 E HA -0.139 4.218 4.350 0.011 0.000 0.293 219 E C -1.377 174.972 176.600 -0.418 0.000 0.936 219 E CA 0.246 56.464 56.400 -0.302 0.000 0.975 219 E CB -0.660 28.854 29.700 -0.311 0.000 1.496 219 E HN 0.238 nan 8.360 nan 0.000 0.429 220 L N 1.335 122.383 121.223 -0.292 0.000 2.372 220 L HA 0.357 4.704 4.340 0.011 0.000 0.273 220 L C -0.487 176.267 176.870 -0.192 0.000 0.989 220 L CA -0.658 54.047 54.840 -0.225 0.000 0.841 220 L CB 1.374 43.323 42.059 -0.184 0.000 1.225 220 L HN 0.091 nan 8.230 nan 0.000 0.414 221 L N 4.350 125.425 121.223 -0.246 0.000 2.540 221 L HA 0.170 4.516 4.340 0.011 0.000 0.276 221 L C 0.337 177.094 176.870 -0.187 0.000 1.212 221 L CA 1.086 55.761 54.840 -0.275 0.000 0.893 221 L CB -0.006 41.746 42.059 -0.512 0.000 1.138 221 L HN 0.717 nan 8.230 nan 0.000 0.491 222 E N 2.120 122.234 120.200 -0.143 0.000 2.415 222 E HA 0.464 4.820 4.350 0.011 0.000 0.255 222 E C -1.408 175.141 176.600 -0.086 0.000 0.936 222 E CA -1.115 55.221 56.400 -0.107 0.000 0.876 222 E CB 1.204 30.845 29.700 -0.097 0.000 1.696 222 E HN 0.269 nan 8.360 nan 0.000 0.435 223 V N 1.147 121.017 119.914 -0.073 0.000 2.488 223 V HA 0.415 4.542 4.120 0.011 0.000 0.277 223 V C 1.032 177.094 176.094 -0.054 0.000 1.046 223 V CA 1.166 63.431 62.300 -0.059 0.000 0.986 223 V CB 0.231 32.022 31.823 -0.055 0.000 0.989 223 V HN 1.012 nan 8.190 nan 0.000 0.475 224 G N 4.143 112.916 108.800 -0.044 0.000 2.194 224 G HA2 -0.189 3.778 3.960 0.011 0.000 0.236 224 G HA3 -0.189 3.778 3.960 0.011 0.000 0.236 224 G C 0.006 174.883 174.900 -0.037 0.000 0.987 224 G CA 0.005 45.082 45.100 -0.038 0.000 0.635 224 G HN 0.646 nan 8.290 nan 0.000 0.520 225 E N 0.208 120.379 120.200 -0.047 0.000 2.216 225 E HA 0.508 4.865 4.350 0.011 0.000 0.279 225 E C 0.790 177.366 176.600 -0.040 0.000 0.997 225 E CA -0.760 55.611 56.400 -0.049 0.000 0.817 225 E CB 1.257 30.914 29.700 -0.070 0.000 1.096 225 E HN 0.108 nan 8.360 nan 0.000 0.393 226 E N 0.794 120.978 120.200 -0.026 0.000 2.030 226 E HA -0.020 4.337 4.350 0.011 0.000 0.189 226 E C 0.782 177.373 176.600 -0.015 0.000 0.974 226 E CA 0.765 57.159 56.400 -0.010 0.000 0.807 226 E CB 0.127 29.830 29.700 0.004 0.000 0.771 226 E HN 0.634 nan 8.360 nan 0.000 0.451 227 c N -1.129 117.457 118.600 -0.022 0.000 3.285 227 c HA 0.794 5.371 4.570 0.011 0.000 0.320 227 c C -1.130 172.927 174.090 -0.054 0.000 1.411 227 c CA -0.968 55.342 56.329 -0.032 0.000 1.429 227 c CB 1.664 44.178 42.510 0.006 0.000 1.812 227 c HN 0.177 nan 8.230 nan 0.000 0.454 228 D N -0.588 119.769 120.400 -0.072 0.000 2.977 228 D HA 0.624 5.271 4.640 0.011 0.000 0.220 228 D C -0.494 175.764 176.300 -0.070 0.000 1.267 228 D CA -0.270 53.684 54.000 -0.077 0.000 0.884 228 D CB 1.614 42.348 40.800 -0.111 0.000 1.667 228 D HN 1.143 nan 8.370 nan 0.000 0.536 229 c N 2.908 121.478 118.600 -0.050 0.000 3.246 229 c HA 0.912 5.489 4.570 0.011 0.000 0.204 229 c C 1.052 175.122 174.090 -0.034 0.000 1.879 229 c CA -0.186 56.118 56.329 -0.042 0.000 1.318 229 c CB -0.718 41.786 42.510 -0.011 0.000 2.288 229 c HN 0.883 nan 8.230 nan 0.000 0.530 230 G N 2.181 110.951 108.800 -0.050 0.000 2.749 230 G HA2 0.094 4.061 3.960 0.011 0.000 0.242 230 G HA3 0.094 4.061 3.960 0.011 0.000 0.242 230 G C 0.087 174.981 174.900 -0.009 0.000 1.364 230 G CA 0.281 45.365 45.100 -0.027 0.000 0.888 230 G HN 2.106 nan 8.290 nan 0.000 0.566 231 T N -0.956 113.602 114.554 0.007 0.000 2.906 231 T HA 0.320 4.677 4.350 0.011 0.000 0.329 231 T C -0.660 174.048 174.700 0.013 0.000 1.091 231 T CA 0.343 62.450 62.100 0.012 0.000 1.127 231 T CB 0.892 69.774 68.868 0.024 0.000 1.035 231 T HN 0.443 nan 8.240 nan 0.000 0.547 232 P HA -0.016 nan 4.420 nan 0.000 0.221 232 P C 1.064 178.376 177.300 0.021 0.000 1.145 232 P CA 0.876 63.984 63.100 0.014 0.000 0.795 232 P CB 0.028 31.736 31.700 0.013 0.000 0.775 233 E N -0.883 119.333 120.200 0.025 0.000 2.208 233 E HA -0.071 4.285 4.350 0.011 0.000 0.193 233 E C 1.151 177.773 176.600 0.037 0.000 0.988 233 E CA 0.848 57.267 56.400 0.032 0.000 0.828 233 E CB -0.402 29.320 29.700 0.036 0.000 0.763 233 E HN 0.291 nan 8.360 nan 0.000 0.478 234 N N -0.972 117.750 118.700 0.037 0.000 2.197 234 N HA 0.030 4.776 4.740 0.011 0.000 0.201 234 N C -0.460 175.071 175.510 0.035 0.000 1.148 234 N CA -0.070 53.005 53.050 0.042 0.000 0.883 234 N CB 0.192 38.709 38.487 0.049 0.000 1.012 234 N HN 0.059 nan 8.380 nan 0.000 0.507 235 c N 2.438 121.053 118.600 0.026 0.000 2.619 235 c HA 0.205 4.782 4.570 0.011 0.000 0.389 235 c C 1.256 175.362 174.090 0.028 0.000 1.314 235 c CA -0.111 56.231 56.329 0.021 0.000 1.678 235 c CB -0.548 41.969 42.510 0.013 0.000 2.398 235 c HN 0.293 nan 8.230 nan 0.000 0.582 236 Q N 2.964 122.785 119.800 0.034 0.000 2.350 236 Q HA 0.083 4.430 4.340 0.011 0.000 0.225 236 Q C 0.404 176.426 176.000 0.038 0.000 0.878 236 Q CA 0.376 56.203 55.803 0.039 0.000 0.935 236 Q CB -0.134 28.634 28.738 0.050 0.000 1.099 236 Q HN 1.001 nan 8.270 nan 0.000 0.527 237 N N 2.328 121.050 118.700 0.036 0.000 2.401 237 N HA -0.019 4.728 4.740 0.011 0.000 0.255 237 N C 0.134 175.662 175.510 0.030 0.000 1.110 237 N CA -0.084 52.987 53.050 0.035 0.000 0.949 237 N CB 0.571 39.081 38.487 0.038 0.000 1.110 237 N HN -0.132 nan 8.380 nan 0.000 0.490 238 E N 2.171 122.389 120.200 0.029 0.000 2.773 238 E HA 0.022 4.378 4.350 0.011 0.000 0.302 238 E C -0.427 176.189 176.600 0.027 0.000 1.574 238 E CA -0.322 56.094 56.400 0.026 0.000 1.775 238 E CB -0.920 28.795 29.700 0.025 0.000 1.413 238 E HN 0.691 nan 8.360 nan 0.000 0.471 239 c N -0.869 117.748 118.600 0.028 0.000 3.730 239 c HA 0.358 4.934 4.570 0.011 0.000 0.397 239 c C 0.552 174.659 174.090 0.028 0.000 1.468 239 c CA -0.465 55.883 56.329 0.030 0.000 1.931 239 c CB -0.037 42.494 42.510 0.035 0.000 2.773 239 c HN 0.692 nan 8.230 nan 0.000 0.692 240 c N 2.141 120.754 118.600 0.022 0.000 2.608 240 c HA 0.498 5.074 4.570 0.011 0.000 0.325 240 c C -1.150 172.947 174.090 0.012 0.000 1.147 240 c CA -0.534 55.805 56.329 0.017 0.000 1.359 240 c CB 0.523 43.041 42.510 0.014 0.000 1.912 240 c HN 0.549 nan 8.230 nan 0.000 0.466 241 D N 3.570 123.975 120.400 0.009 0.000 2.368 241 D HA 0.141 4.787 4.640 0.011 0.000 0.268 241 D C 0.822 177.123 176.300 0.001 0.000 1.298 241 D CA 0.298 54.302 54.000 0.006 0.000 0.938 241 D CB 1.236 42.039 40.800 0.005 0.000 1.101 241 D HN 0.747 nan 8.370 nan 0.000 0.509 242 A N 3.324 126.144 122.820 0.002 0.000 2.223 242 A HA 0.345 4.672 4.320 0.011 0.000 0.222 242 A C 1.218 178.798 177.584 -0.007 0.000 1.317 242 A CA 0.694 52.729 52.037 -0.004 0.000 0.985 242 A CB -0.166 18.833 19.000 -0.001 0.000 0.858 242 A HN 0.603 nan 8.150 nan 0.000 0.496 243 A N -1.648 121.169 122.820 -0.006 0.000 2.150 243 A HA 0.185 4.512 4.320 0.011 0.000 0.191 243 A C 1.932 179.510 177.584 -0.009 0.000 1.591 243 A CA 1.167 53.200 52.037 -0.007 0.000 1.142 243 A CB -0.331 18.667 19.000 -0.003 0.000 1.326 243 A HN 0.610 nan 8.150 nan 0.000 0.470 244 T N -4.527 110.023 114.554 -0.007 0.000 3.035 244 T HA 0.023 4.380 4.350 0.011 0.000 0.259 244 T C 0.926 175.619 174.700 -0.012 0.000 1.078 244 T CA 0.824 62.919 62.100 -0.008 0.000 1.132 244 T CB -0.858 68.008 68.868 -0.003 0.000 0.900 244 T HN 0.875 nan 8.240 nan 0.000 0.480 245 c N 1.847 120.439 118.600 -0.013 0.000 4.365 245 c HA -0.063 4.513 4.570 0.011 0.000 0.299 245 c C 0.830 174.913 174.090 -0.012 0.000 1.409 245 c CA 0.792 57.110 56.329 -0.018 0.000 2.007 245 c CB -2.108 40.385 42.510 -0.030 0.000 1.264 245 c HN 0.545 nan 8.230 nan 0.000 0.777 246 K N -0.140 120.258 120.400 -0.003 0.000 2.860 246 K HA 0.435 4.762 4.320 0.011 0.000 0.204 246 K C 0.209 176.816 176.600 0.011 0.000 1.127 246 K CA -0.169 56.120 56.287 0.003 0.000 1.050 246 K CB 0.038 32.539 32.500 0.001 0.000 0.745 246 K HN 0.703 nan 8.250 nan 0.000 0.459 247 L N 0.751 121.982 121.223 0.013 0.000 0.809 247 L HA -0.260 4.087 4.340 0.011 0.000 0.364 247 L C 0.569 177.450 176.870 0.017 0.000 1.004 247 L CA 0.578 55.430 54.840 0.020 0.000 1.222 247 L CB -0.429 41.649 42.059 0.031 0.000 0.271 247 L HN 0.060 nan 8.230 nan 0.000 0.176 248 K N 1.331 121.742 120.400 0.018 0.000 2.774 248 K HA 0.228 4.554 4.320 0.011 0.000 0.297 248 K C 0.691 177.301 176.600 0.016 0.000 1.044 248 K CA -0.071 56.225 56.287 0.015 0.000 1.011 248 K CB 0.318 32.827 32.500 0.015 0.000 1.214 248 K HN 0.653 nan 8.250 nan 0.000 0.477 249 S N 0.238 115.947 115.700 0.014 0.000 2.673 249 S HA 0.049 4.525 4.470 0.011 0.000 0.308 249 S C 0.615 175.224 174.600 0.015 0.000 1.246 249 S CA 0.933 59.140 58.200 0.012 0.000 1.077 249 S CB -1.035 62.172 63.200 0.011 0.000 0.814 249 S HN 0.669 nan 8.310 nan 0.000 0.503 250 G N 4.806 113.615 108.800 0.014 0.000 2.424 250 G HA2 -0.216 3.751 3.960 0.011 0.000 0.294 250 G HA3 -0.216 3.751 3.960 0.011 0.000 0.294 250 G C 0.072 174.986 174.900 0.024 0.000 0.939 250 G CA 0.521 45.630 45.100 0.015 0.000 1.143 250 G HN 0.879 nan 8.290 nan 0.000 0.507 251 S N -0.671 115.048 115.700 0.031 0.000 2.578 251 S HA 0.482 4.959 4.470 0.011 0.000 0.283 251 S C 1.077 175.716 174.600 0.065 0.000 1.195 251 S CA -0.637 57.590 58.200 0.046 0.000 1.050 251 S CB 2.164 65.389 63.200 0.042 0.000 1.012 251 S HN 0.508 nan 8.310 nan 0.000 0.511 252 Q N -0.136 119.724 119.800 0.100 0.000 2.159 252 Q HA 0.107 4.454 4.340 0.011 0.000 0.194 252 Q C 0.730 176.860 176.000 0.216 0.000 0.968 252 Q CA 0.888 56.792 55.803 0.168 0.000 0.837 252 Q CB 0.147 29.024 28.738 0.233 0.000 0.920 252 Q HN 0.932 nan 8.270 nan 0.000 0.485 253 c N -3.820 114.882 118.600 0.170 0.000 3.327 253 c HA 0.931 5.508 4.570 0.011 0.000 0.366 253 c C 0.973 175.092 174.090 0.050 0.000 2.438 253 c CA -0.073 56.305 56.329 0.081 0.000 1.438 253 c CB 0.987 43.471 42.510 -0.043 0.000 2.876 253 c HN 0.526 nan 8.230 nan 0.000 0.483 254 G N -0.934 107.884 108.800 0.029 0.000 4.449 254 G HA2 0.393 4.360 3.960 0.011 0.000 0.195 254 G HA3 0.393 4.360 3.960 0.011 0.000 0.195 254 G C -0.567 174.384 174.900 0.084 0.000 0.806 254 G CA 0.655 45.782 45.100 0.045 0.000 0.774 254 G HN 1.230 nan 8.290 nan 0.000 0.508 255 H N -0.361 118.679 119.070 -0.050 0.000 2.966 255 H HA 0.645 5.208 4.556 0.011 0.000 0.330 255 H C 0.353 175.636 175.328 -0.074 0.000 1.292 255 H CA 0.842 56.858 56.048 -0.054 0.000 1.127 255 H CB 1.728 31.456 29.762 -0.055 0.000 1.863 255 H HN 1.317 nan 8.280 nan 0.000 0.543 256 G N 1.226 109.244 108.800 -1.303 0.000 2.785 256 G HA2 -0.248 3.718 3.960 0.011 0.000 0.685 256 G HA3 -0.248 3.718 3.960 0.011 0.000 0.685 256 G C 0.021 174.691 174.900 -0.384 0.000 1.480 256 G CA 0.241 44.862 45.100 -0.799 0.000 0.915 256 G HN 0.736 nan 8.290 nan 0.000 0.576 257 D N -0.450 119.792 120.400 -0.263 0.000 2.123 257 D HA -0.069 4.578 4.640 0.011 0.000 0.196 257 D C 1.971 178.193 176.300 -0.129 0.000 0.992 257 D CA 1.713 55.620 54.000 -0.154 0.000 0.833 257 D CB -0.056 40.680 40.800 -0.106 0.000 0.954 257 D HN 0.563 nan 8.370 nan 0.000 0.455 258 c N 0.859 119.367 118.600 -0.153 0.000 3.506 258 c HA 0.329 4.906 4.570 0.011 0.000 0.578 258 c C 0.303 174.284 174.090 -0.182 0.000 1.153 258 c CA -0.667 55.576 56.329 -0.144 0.000 1.248 258 c CB -1.791 40.625 42.510 -0.156 0.000 1.532 258 c HN 0.361 nan 8.230 nan 0.000 0.646 259 c N 3.235 121.763 118.600 -0.120 0.000 3.078 259 c HA 0.251 4.828 4.570 0.011 0.000 0.320 259 c C 0.028 174.105 174.090 -0.022 0.000 1.039 259 c CA -0.674 55.603 56.329 -0.087 0.000 1.386 259 c CB -0.258 42.189 42.510 -0.106 0.000 1.836 259 c HN 0.818 nan 8.230 nan 0.000 0.514 260 E N 3.390 123.597 120.200 0.012 0.000 2.029 260 E HA 0.167 4.524 4.350 0.011 0.000 0.276 260 E C -0.025 176.597 176.600 0.037 0.000 1.163 260 E CA -0.077 56.339 56.400 0.026 0.000 0.909 260 E CB 0.463 30.185 29.700 0.036 0.000 1.046 260 E HN 0.683 nan 8.360 nan 0.000 0.406 261 Q N 2.163 121.981 119.800 0.030 0.000 2.352 261 Q HA -0.296 4.051 4.340 0.011 0.000 0.347 261 Q C -0.479 175.547 176.000 0.043 0.000 1.233 261 Q CA 0.620 56.443 55.803 0.034 0.000 1.080 261 Q CB -1.055 27.703 28.738 0.033 0.000 1.195 261 Q HN 1.037 nan 8.270 nan 0.000 0.297 262 c N 0.655 119.283 118.600 0.046 0.000 4.593 262 c HA -0.232 4.345 4.570 0.011 0.000 0.263 262 c C 0.511 174.658 174.090 0.094 0.000 1.378 262 c CA 1.440 57.805 56.329 0.060 0.000 1.666 262 c CB -1.644 40.895 42.510 0.050 0.000 1.603 262 c HN 0.747 nan 8.230 nan 0.000 0.704 263 K N -1.719 118.747 120.400 0.110 0.000 2.499 263 K HA 0.654 4.981 4.320 0.011 0.000 0.277 263 K C -0.276 176.469 176.600 0.243 0.000 1.025 263 K CA -0.844 55.565 56.287 0.203 0.000 0.900 263 K CB 0.941 33.527 32.500 0.144 0.000 1.494 263 K HN -0.085 nan 8.250 nan 0.000 0.442 264 F N 0.572 120.524 119.950 0.004 0.000 2.472 264 F HA 0.135 4.669 4.527 0.011 0.000 0.312 264 F C 1.615 177.416 175.800 0.003 0.000 1.256 264 F CA 0.236 58.237 58.000 0.002 0.000 1.275 264 F CB 0.792 39.794 39.000 0.002 0.000 1.228 264 F HN 0.404 nan 8.300 nan 0.000 0.567 265 S N -0.341 115.442 115.700 0.140 0.000 2.397 265 S HA 0.587 5.063 4.470 0.011 0.000 0.261 265 S C -0.406 174.263 174.600 0.115 0.000 1.151 265 S CA -0.200 58.049 58.200 0.082 0.000 1.022 265 S CB 0.615 63.827 63.200 0.019 0.000 1.187 265 S HN 0.421 nan 8.310 nan 0.000 0.473 266 K N -0.164 120.283 120.400 0.079 0.000 2.556 266 K HA 0.380 4.707 4.320 0.011 0.000 0.289 266 K C -1.017 175.616 176.600 0.055 0.000 1.040 266 K CA -0.567 55.763 56.287 0.072 0.000 0.894 266 K CB 0.980 33.511 32.500 0.052 0.000 1.547 266 K HN 0.566 nan 8.250 nan 0.000 0.417 267 S N -0.627 115.096 115.700 0.039 0.000 2.584 267 S HA 0.386 4.863 4.470 0.011 0.000 0.270 267 S C 1.203 175.798 174.600 -0.008 0.000 1.346 267 S CA 1.727 59.941 58.200 0.023 0.000 1.018 267 S CB 0.003 63.208 63.200 0.008 0.000 0.899 267 S HN 0.812 nan 8.310 nan 0.000 0.542 268 G N 2.362 111.134 108.800 -0.047 0.000 2.353 268 G HA2 -0.289 3.678 3.960 0.011 0.000 0.258 268 G HA3 -0.289 3.678 3.960 0.011 0.000 0.258 268 G C 0.430 175.271 174.900 -0.098 0.000 1.013 268 G CA 0.741 45.704 45.100 -0.229 0.000 0.622 268 G HN 1.025 nan 8.290 nan 0.000 0.535 269 T N 2.388 116.972 114.554 0.050 0.000 2.640 269 T HA 0.273 4.630 4.350 0.011 0.000 0.252 269 T C 0.603 175.439 174.700 0.226 0.000 1.038 269 T CA 0.869 63.033 62.100 0.108 0.000 1.307 269 T CB 0.300 69.210 68.868 0.070 0.000 1.014 269 T HN 0.553 nan 8.240 nan 0.000 0.523 270 E N 1.707 122.116 120.200 0.348 0.000 2.608 270 E HA -0.058 4.299 4.350 0.011 0.000 0.259 270 E C 1.027 177.654 176.600 0.044 0.000 0.951 270 E CA -0.041 56.504 56.400 0.242 0.000 0.945 270 E CB 0.241 30.041 29.700 0.166 0.000 0.916 270 E HN 0.900 nan 8.360 nan 0.000 0.477 271 c N 3.322 121.889 118.600 -0.056 0.000 3.095 271 c HA 0.398 4.975 4.570 0.011 0.000 0.472 271 c C 0.837 174.894 174.090 -0.056 0.000 1.348 271 c CA -0.542 55.761 56.329 -0.043 0.000 2.206 271 c CB -0.319 42.165 42.510 -0.043 0.000 3.088 271 c HN 0.735 nan 8.230 nan 0.000 0.599 272 R N 1.678 122.128 120.500 -0.084 0.000 2.711 272 R HA 0.690 5.037 4.340 0.011 0.000 0.284 272 R C 0.148 176.422 176.300 -0.042 0.000 0.968 272 R CA 0.223 56.290 56.100 -0.055 0.000 0.924 272 R CB 1.284 31.549 30.300 -0.057 0.000 1.162 272 R HN 0.401 nan 8.270 nan 0.000 0.465 273 A N 1.885 124.699 122.820 -0.009 0.000 2.567 273 A HA 0.178 4.504 4.320 0.011 0.000 0.236 273 A C -0.515 177.067 177.584 -0.004 0.000 1.088 273 A CA 0.385 52.423 52.037 0.001 0.000 0.776 273 A CB 0.055 19.067 19.000 0.019 0.000 1.033 273 A HN 0.763 nan 8.150 nan 0.000 0.513 274 S N 1.313 117.009 115.700 -0.007 0.000 2.216 274 S HA 0.296 4.772 4.470 0.011 0.000 0.156 274 S C 0.639 175.229 174.600 -0.018 0.000 1.665 274 S CA -0.383 57.809 58.200 -0.014 0.000 1.262 274 S CB 0.638 63.824 63.200 -0.023 0.000 1.207 274 S HN 0.621 nan 8.310 nan 0.000 0.427 275 M N 1.203 120.792 119.600 -0.019 0.000 2.146 275 M HA -0.175 4.312 4.480 0.011 0.000 0.256 275 M C 1.361 177.639 176.300 -0.037 0.000 1.075 275 M CA 1.609 56.891 55.300 -0.031 0.000 1.082 275 M CB -0.011 32.560 32.600 -0.048 0.000 1.355 275 M HN 0.621 nan 8.290 nan 0.000 0.402 276 S N -2.145 113.527 115.700 -0.046 0.000 3.070 276 S HA 0.150 4.627 4.470 0.011 0.000 0.320 276 S C 0.160 174.727 174.600 -0.056 0.000 1.215 276 S CA -0.440 57.735 58.200 -0.042 0.000 0.956 276 S CB 0.438 63.616 63.200 -0.037 0.000 1.337 276 S HN 0.428 nan 8.310 nan 0.000 0.639 277 E N 0.003 120.173 120.200 -0.050 0.000 2.442 277 E HA 0.053 4.410 4.350 0.011 0.000 0.195 277 E C 1.076 177.549 176.600 -0.212 0.000 1.030 277 E CA 0.567 56.930 56.400 -0.061 0.000 0.869 277 E CB -0.354 29.352 29.700 0.010 0.000 0.857 277 E HN 0.410 nan 8.360 nan 0.000 0.505 278 c N 1.531 120.008 118.600 -0.204 0.000 2.576 278 c HA 0.142 4.718 4.570 0.011 0.000 0.267 278 c C 0.382 174.249 174.090 -0.372 0.000 1.364 278 c CA -0.151 55.982 56.329 -0.326 0.000 1.723 278 c CB -1.417 41.038 42.510 -0.091 0.000 1.778 278 c HN 0.285 nan 8.230 nan 0.000 0.572 279 D N 0.491 120.733 120.400 -0.263 0.000 2.420 279 D HA 0.260 4.907 4.640 0.011 0.000 0.255 279 D C -2.646 173.602 176.300 -0.087 0.000 1.185 279 D CA -1.766 52.198 54.000 -0.061 0.000 0.904 279 D CB 1.009 41.823 40.800 0.024 0.000 1.102 279 D HN -0.006 nan 8.370 nan 0.000 0.534 280 P HA 0.142 nan 4.420 nan 0.000 0.238 280 P C 0.756 178.033 177.300 -0.039 0.000 1.729 280 P CA 0.081 63.185 63.100 0.007 0.000 1.055 280 P CB 0.188 31.957 31.700 0.115 0.000 1.980 281 A N 3.132 125.905 122.820 -0.078 0.000 1.232 281 A HA -0.397 3.930 4.320 0.011 0.000 0.389 281 A C 0.579 178.000 177.584 -0.271 0.000 5.322 281 A CA 2.247 54.172 52.037 -0.187 0.000 1.027 281 A CB -2.029 16.806 19.000 -0.275 0.000 0.732 281 A HN 0.526 nan 8.150 nan 0.000 0.547 282 E N -2.320 117.660 120.200 -0.367 0.000 7.527 282 E HA -0.084 4.273 4.350 0.011 0.000 0.389 282 E C -0.193 176.114 176.600 -0.488 0.000 0.568 282 E CA 0.735 56.958 56.400 -0.296 0.000 1.067 282 E CB -0.931 28.677 29.700 -0.154 0.000 0.942 282 E HN 0.914 nan 8.360 nan 0.000 0.262 283 H N 0.595 119.664 119.070 -0.002 0.000 2.896 283 H HA 0.625 5.188 4.556 0.011 0.000 0.318 283 H C 0.306 175.630 175.328 -0.007 0.000 1.409 283 H CA -0.787 55.260 56.048 -0.003 0.000 1.328 283 H CB 0.978 30.743 29.762 0.005 0.000 1.940 283 H HN 0.551 nan 8.280 nan 0.000 0.665 284 c N -0.111 118.572 118.600 0.138 0.000 2.108 284 c HA 0.361 4.938 4.570 0.011 0.000 0.348 284 c C 1.576 175.711 174.090 0.076 0.000 2.883 284 c CA 0.477 56.848 56.329 0.069 0.000 1.843 284 c CB 0.546 43.077 42.510 0.035 0.000 2.291 284 c HN 1.030 nan 8.230 nan 0.000 0.353 285 T N -3.176 111.419 114.554 0.068 0.000 3.333 285 T HA 0.448 4.804 4.350 0.011 0.000 0.289 285 T C 0.568 175.323 174.700 0.091 0.000 0.866 285 T CA 0.834 62.975 62.100 0.069 0.000 0.872 285 T CB -0.696 68.210 68.868 0.063 0.000 1.227 285 T HN 2.178 nan 8.240 nan 0.000 0.676 286 G N 2.300 111.180 108.800 0.133 0.000 2.888 286 G HA2 0.014 3.981 3.960 0.011 0.000 0.441 286 G HA3 0.014 3.981 3.960 0.011 0.000 0.441 286 G C 0.262 175.335 174.900 0.289 0.000 1.461 286 G CA 0.183 45.422 45.100 0.233 0.000 0.897 286 G HN 0.784 nan 8.290 nan 0.000 0.547 287 Q N -3.216 116.849 119.800 0.442 0.000 2.151 287 Q HA -0.281 4.066 4.340 0.011 0.000 0.161 287 Q C 1.208 177.509 176.000 0.502 0.000 0.610 287 Q CA 2.632 58.661 55.803 0.377 0.000 1.451 287 Q CB -2.455 26.366 28.738 0.138 0.000 1.538 287 Q HN 2.284 nan 8.270 nan 0.000 0.864 288 S N -0.497 115.380 115.700 0.296 0.000 2.423 288 S HA 0.560 5.037 4.470 0.011 0.000 0.317 288 S C 0.855 175.266 174.600 -0.315 0.000 1.065 288 S CA -0.038 58.179 58.200 0.029 0.000 1.111 288 S CB 1.699 64.907 63.200 0.014 0.000 0.968 288 S HN 0.156 nan 8.310 nan 0.000 0.474 289 S N 2.601 117.994 115.700 -0.511 0.000 2.515 289 S HA 0.066 4.543 4.470 0.011 0.000 0.231 289 S C 0.730 175.082 174.600 -0.413 0.000 0.987 289 S CA 0.425 58.137 58.200 -0.814 0.000 0.936 289 S CB -0.215 62.660 63.200 -0.543 0.000 0.766 289 S HN 0.822 nan 8.310 nan 0.000 0.528 290 E N -0.832 119.217 120.200 -0.252 0.000 2.431 290 E HA 0.390 4.746 4.350 0.011 0.000 0.240 290 E C -1.103 175.420 176.600 -0.128 0.000 0.867 290 E CA -0.784 55.508 56.400 -0.180 0.000 0.888 290 E CB 1.273 30.893 29.700 -0.133 0.000 1.739 290 E HN 0.110 nan 8.360 nan 0.000 0.413 291 c N 1.445 119.981 118.600 -0.106 0.000 2.397 291 c HA 0.598 5.175 4.570 0.011 0.000 0.343 291 c C -1.990 172.058 174.090 -0.069 0.000 1.188 291 c CA -1.483 54.798 56.329 -0.080 0.000 1.992 291 c CB 0.074 42.534 42.510 -0.083 0.000 2.358 291 c HN 0.438 nan 8.230 nan 0.000 0.518 292 P HA 0.279 nan 4.420 nan 0.000 0.273 292 P C -0.917 176.335 177.300 -0.079 0.000 1.258 292 P CA -0.054 63.011 63.100 -0.058 0.000 0.802 292 P CB 0.276 31.946 31.700 -0.049 0.000 1.040 293 A N 0.331 123.098 122.820 -0.088 0.000 2.340 293 A HA 0.187 4.514 4.320 0.011 0.000 0.268 293 A C 0.143 177.624 177.584 -0.171 0.000 1.100 293 A CA -0.226 51.740 52.037 -0.119 0.000 0.803 293 A CB -0.242 18.691 19.000 -0.113 0.000 1.043 293 A HN 0.486 nan 8.150 nan 0.000 0.488 294 D N 2.120 122.379 120.400 -0.236 0.000 2.441 294 D HA 0.263 4.910 4.640 0.011 0.000 0.243 294 D C 0.106 176.040 176.300 -0.610 0.000 1.257 294 D CA 0.230 54.022 54.000 -0.347 0.000 1.027 294 D CB -0.348 40.259 40.800 -0.321 0.000 1.084 294 D HN 0.186 nan 8.370 nan 0.000 0.514 295 V N 4.529 124.227 119.914 -0.360 0.000 2.763 295 V HA 0.095 4.221 4.120 0.011 0.000 0.306 295 V C 1.039 176.983 176.094 -0.251 0.000 1.059 295 V CA 0.318 62.446 62.300 -0.288 0.000 1.138 295 V CB 0.230 32.005 31.823 -0.081 0.000 0.940 295 V HN 0.375 nan 8.190 nan 0.000 0.489 296 F N 1.390 121.359 119.950 0.031 0.000 3.084 296 F HA 0.548 5.082 4.527 0.012 0.000 0.232 296 F C 0.592 176.515 175.800 0.206 0.000 1.511 296 F CA -0.972 57.046 58.000 0.030 0.000 0.942 296 F CB 0.852 39.850 39.000 -0.003 0.000 1.935 296 F HN 0.385 nan 8.300 nan 0.000 0.403 297 H N -0.151 119.075 119.070 0.259 0.000 2.856 297 H HA 0.222 4.784 4.556 0.011 0.000 0.355 297 H C -1.101 174.299 175.328 0.120 0.000 1.079 297 H CA -1.159 54.973 56.048 0.140 0.000 1.240 297 H CB 1.912 31.741 29.762 0.111 0.000 1.701 297 H HN 0.187 nan 8.280 nan 0.000 0.527 298 K N 3.163 123.655 120.400 0.152 0.000 2.321 298 K HA -0.091 4.236 4.320 0.011 0.000 0.266 298 K C -0.090 176.581 176.600 0.117 0.000 1.215 298 K CA 0.336 56.684 56.287 0.101 0.000 1.225 298 K CB -0.193 32.333 32.500 0.042 0.000 0.827 298 K HN 0.494 nan 8.250 nan 0.000 0.478 299 N N 1.309 120.081 118.700 0.120 0.000 2.138 299 N HA -0.170 4.577 4.740 0.011 0.000 0.271 299 N C 1.110 176.681 175.510 0.102 0.000 1.272 299 N CA 1.001 54.127 53.050 0.126 0.000 0.819 299 N CB 0.288 38.846 38.487 0.119 0.000 1.052 299 N HN 0.868 nan 8.380 nan 0.000 0.479 300 G N 1.111 109.995 108.800 0.139 0.000 2.201 300 G HA2 -0.283 3.684 3.960 0.011 0.000 0.212 300 G HA3 -0.283 3.684 3.960 0.011 0.000 0.212 300 G C 0.060 175.075 174.900 0.192 0.000 0.994 300 G CA -0.260 44.876 45.100 0.059 0.000 0.644 300 G HN 0.674 nan 8.290 nan 0.000 0.508 301 Q N 1.785 121.713 119.800 0.214 0.000 2.263 301 Q HA 0.345 4.692 4.340 0.011 0.000 0.270 301 Q C -2.150 174.032 176.000 0.303 0.000 1.104 301 Q CA -1.463 54.469 55.803 0.216 0.000 0.909 301 Q CB 0.465 29.290 28.738 0.145 0.000 1.214 301 Q HN 0.216 nan 8.270 nan 0.000 0.400 302 P HA -0.101 nan 4.420 nan 0.000 0.263 302 P C -0.991 176.346 177.300 0.062 0.000 1.175 302 P CA 0.108 63.293 63.100 0.143 0.000 0.761 302 P CB 0.277 32.056 31.700 0.132 0.000 0.794 303 c N 1.684 120.267 118.600 -0.030 0.000 2.994 303 c HA 0.653 5.229 4.570 0.011 0.000 0.305 303 c C -0.608 173.474 174.090 -0.015 0.000 1.251 303 c CA -1.459 54.879 56.329 0.015 0.000 1.478 303 c CB 0.150 42.694 42.510 0.056 0.000 1.922 303 c HN 0.597 nan 8.230 nan 0.000 0.472 304 L N 1.878 123.099 121.223 -0.004 0.000 3.389 304 L HA -0.148 4.199 4.340 0.011 0.000 0.644 304 L C 0.235 177.071 176.870 -0.057 0.000 1.039 304 L CA 0.922 55.736 54.840 -0.042 0.000 1.211 304 L CB -1.136 40.894 42.059 -0.049 0.000 1.459 304 L HN 1.034 nan 8.230 nan 0.000 0.785 305 D N 1.643 122.014 120.400 -0.048 0.000 2.845 305 D HA -0.250 4.396 4.640 0.011 0.000 0.229 305 D C 0.900 177.306 176.300 0.178 0.000 1.170 305 D CA 1.767 55.768 54.000 0.002 0.000 0.717 305 D CB -0.603 40.099 40.800 -0.163 0.000 1.073 305 D HN 0.922 nan 8.370 nan 0.000 0.424 306 N N -1.465 117.290 118.700 0.092 0.000 2.727 306 N HA -0.281 4.466 4.740 0.011 0.000 0.251 306 N C -0.249 175.317 175.510 0.093 0.000 1.040 306 N CA 0.858 53.924 53.050 0.027 0.000 0.712 306 N CB -1.299 37.194 38.487 0.009 0.000 0.912 306 N HN 0.363 nan 8.380 nan 0.000 0.545 307 Y N -1.644 118.540 120.300 -0.194 0.000 2.444 307 Y HA 0.483 5.039 4.550 0.010 0.000 0.252 307 Y C 1.713 177.479 175.900 -0.224 0.000 1.091 307 Y CA 0.496 58.488 58.100 -0.179 0.000 1.276 307 Y CB 0.795 39.167 38.460 -0.147 0.000 1.170 307 Y HN 0.341 nan 8.280 nan 0.000 0.517 308 G N -1.707 107.005 108.800 -0.146 0.000 2.694 308 G HA2 0.539 4.506 3.960 0.011 0.000 0.290 308 G HA3 0.539 4.506 3.960 0.011 0.000 0.290 308 G C -2.174 172.504 174.900 -0.370 0.000 1.386 308 G CA -0.586 44.395 45.100 -0.198 0.000 0.872 308 G HN -0.076 nan 8.290 nan 0.000 0.475 309 Y N -0.672 119.670 120.300 0.070 0.000 2.425 309 Y HA 0.412 4.969 4.550 0.012 0.000 0.344 309 Y C 0.898 176.854 175.900 0.094 0.000 0.969 309 Y CA -0.889 57.257 58.100 0.076 0.000 1.052 309 Y CB 1.751 40.249 38.460 0.063 0.000 1.215 309 Y HN 0.657 nan 8.280 nan 0.000 0.451 310 c N 2.039 120.799 118.600 0.267 0.000 2.801 310 c HA 0.131 4.708 4.570 0.011 0.000 0.376 310 c C -0.414 173.816 174.090 0.233 0.000 1.323 310 c CA -0.059 56.386 56.329 0.192 0.000 2.170 310 c CB -0.548 42.063 42.510 0.169 0.000 2.650 310 c HN 0.808 nan 8.230 nan 0.000 0.736 311 Y N 0.438 120.735 120.300 -0.005 0.000 2.337 311 Y HA 0.246 4.802 4.550 0.011 0.000 0.318 311 Y C 0.116 175.924 175.900 -0.153 0.000 1.258 311 Y CA -0.571 57.508 58.100 -0.035 0.000 1.132 311 Y CB 0.081 38.537 38.460 -0.006 0.000 1.307 311 Y HN 0.791 nan 8.280 nan 0.000 0.428 312 N N 3.579 121.747 118.700 -0.886 0.000 2.604 312 N HA -0.244 4.503 4.740 0.011 0.000 0.246 312 N C 0.931 175.725 175.510 -1.194 0.000 1.190 312 N CA 2.704 55.193 53.050 -0.935 0.000 0.738 312 N CB -0.929 36.919 38.487 -1.065 0.000 1.125 312 N HN 1.602 nan 8.380 nan 0.000 0.561 313 G N -3.184 105.005 108.800 -1.018 0.000 2.428 313 G HA2 -0.233 3.734 3.960 0.011 0.000 0.199 313 G HA3 -0.233 3.734 3.960 0.011 0.000 0.199 313 G C 0.153 174.824 174.900 -0.382 0.000 1.005 313 G CA 0.096 44.585 45.100 -1.019 0.000 0.671 313 G HN 0.397 nan 8.290 nan 0.000 0.485 314 N N -0.575 117.992 118.700 -0.222 0.000 2.538 314 N HA 0.599 5.346 4.740 0.011 0.000 0.292 314 N C -0.780 174.741 175.510 0.017 0.000 1.262 314 N CA 0.224 53.236 53.050 -0.063 0.000 0.976 314 N CB 1.534 40.020 38.487 -0.003 0.000 1.161 314 N HN 0.308 nan 8.380 nan 0.000 0.598 315 c N 1.938 120.571 118.600 0.054 0.000 2.978 315 c HA 0.401 4.977 4.570 0.011 0.000 0.274 315 c C -2.690 171.462 174.090 0.103 0.000 1.087 315 c CA -1.213 55.166 56.329 0.084 0.000 1.453 315 c CB -0.683 41.868 42.510 0.069 0.000 1.838 315 c HN 0.479 nan 8.230 nan 0.000 0.470 316 P HA 0.473 nan 4.420 nan 0.000 0.287 316 P C -0.653 176.691 177.300 0.073 0.000 1.294 316 P CA 0.104 63.254 63.100 0.084 0.000 0.776 316 P CB 0.417 32.141 31.700 0.040 0.000 0.889 317 I N -0.926 119.692 120.570 0.080 0.000 2.509 317 I HA 0.367 4.544 4.170 0.011 0.000 0.293 317 I C 1.353 177.530 176.117 0.099 0.000 1.020 317 I CA -1.165 60.170 61.300 0.057 0.000 1.088 317 I CB 1.616 39.607 38.000 -0.014 0.000 1.267 317 I HN 0.066 nan 8.210 nan 0.000 0.430 318 M N 2.737 122.409 119.600 0.121 0.000 2.405 318 M HA -0.308 4.179 4.480 0.011 0.000 0.256 318 M C 2.026 178.442 176.300 0.195 0.000 1.067 318 M CA 2.547 57.952 55.300 0.175 0.000 1.073 318 M CB -1.304 31.423 32.600 0.212 0.000 1.273 318 M HN 0.963 nan 8.290 nan 0.000 0.443 319 Y N 0.790 121.165 120.300 0.125 0.000 2.014 319 Y HA -0.320 4.236 4.550 0.009 0.000 0.272 319 Y C 2.527 178.552 175.900 0.209 0.000 1.164 319 Y CA 2.376 60.573 58.100 0.161 0.000 1.114 319 Y CB -0.894 37.646 38.460 0.133 0.000 0.961 319 Y HN 0.322 nan 8.280 nan 0.000 0.489 320 H N 0.162 119.301 119.070 0.115 0.000 2.492 320 H HA -0.170 4.392 4.556 0.010 0.000 0.296 320 H C 2.055 177.348 175.328 -0.058 0.000 1.095 320 H CA 1.871 57.919 56.048 -0.000 0.000 1.281 320 H CB -0.337 29.473 29.762 0.079 0.000 1.374 320 H HN 0.611 nan 8.280 nan 0.000 0.545 321 Q N -1.380 118.465 119.800 0.074 0.000 2.354 321 Q HA -0.014 4.333 4.340 0.011 0.000 0.203 321 Q C 2.364 178.318 176.000 -0.076 0.000 0.933 321 Q CA 0.628 56.428 55.803 -0.004 0.000 0.901 321 Q CB 0.340 29.085 28.738 0.012 0.000 1.007 321 Q HN 0.378 nan 8.270 nan 0.000 0.495 322 c N -0.370 118.195 118.600 -0.059 0.000 2.466 322 c HA -0.115 4.462 4.570 0.011 0.000 0.278 322 c C 2.387 176.420 174.090 -0.095 0.000 1.288 322 c CA 0.395 56.719 56.329 -0.010 0.000 1.722 322 c CB -0.794 41.736 42.510 0.035 0.000 2.017 322 c HN 0.583 nan 8.230 nan 0.000 0.488 323 Y N 2.176 122.277 120.300 -0.333 0.000 2.274 323 Y HA -0.065 4.490 4.550 0.009 0.000 0.290 323 Y C 2.372 178.136 175.900 -0.226 0.000 1.145 323 Y CA 1.410 59.338 58.100 -0.287 0.000 1.203 323 Y CB -0.354 37.911 38.460 -0.326 0.000 0.984 323 Y HN 0.222 nan 8.280 nan 0.000 0.533 324 A N 0.172 122.890 122.820 -0.169 0.000 1.930 324 A HA -0.084 4.243 4.320 0.011 0.000 0.217 324 A C 2.109 179.421 177.584 -0.452 0.000 1.175 324 A CA 1.709 53.591 52.037 -0.259 0.000 0.627 324 A CB -0.871 18.033 19.000 -0.160 0.000 0.815 324 A HN 0.547 nan 8.150 nan 0.000 0.443 325 L N -2.915 117.938 121.223 -0.618 0.000 2.209 325 L HA 0.113 4.460 4.340 0.011 0.000 0.207 325 L C 1.525 177.803 176.870 -0.987 0.000 1.094 325 L CA 0.817 55.046 54.840 -1.018 0.000 0.790 325 L CB -0.126 40.973 42.059 -1.600 0.000 0.932 325 L HN 0.436 nan 8.230 nan 0.000 0.447 326 F N -1.053 118.758 119.950 -0.231 0.000 2.817 326 F HA 0.469 5.002 4.527 0.011 0.000 0.333 326 F C 1.316 176.964 175.800 -0.254 0.000 1.085 326 F CA 0.087 57.974 58.000 -0.188 0.000 1.170 326 F CB 0.653 39.573 39.000 -0.133 0.000 1.066 326 F HN 0.058 nan 8.300 nan 0.000 0.564 327 G N 1.359 109.965 108.800 -0.322 0.000 2.587 327 G HA2 0.087 4.054 3.960 0.011 0.000 0.212 327 G HA3 0.087 4.054 3.960 0.011 0.000 0.212 327 G C -0.372 174.336 174.900 -0.320 0.000 1.327 327 G CA -0.731 44.098 45.100 -0.451 0.000 0.898 327 G HN 0.542 nan 8.290 nan 0.000 0.551 328 A N -0.870 121.889 122.820 -0.102 0.000 2.332 328 A HA 0.592 4.919 4.320 0.011 0.000 0.258 328 A C 1.025 178.593 177.584 -0.027 0.000 1.087 328 A CA 1.364 53.463 52.037 0.104 0.000 0.802 328 A CB 0.075 19.178 19.000 0.172 0.000 1.042 328 A HN 1.879 nan 8.150 nan 0.000 0.489 329 D N -1.492 118.846 120.400 -0.102 0.000 3.068 329 D HA -0.129 4.518 4.640 0.011 0.000 0.218 329 D C -0.567 175.404 176.300 -0.548 0.000 1.145 329 D CA 1.413 55.273 54.000 -0.235 0.000 0.896 329 D CB -1.678 39.140 40.800 0.030 0.000 1.105 329 D HN 0.357 nan 8.370 nan 0.000 0.423 330 V N 1.459 120.962 119.914 -0.685 0.000 2.409 330 V HA 0.429 4.555 4.120 0.011 0.000 0.290 330 V C -0.094 175.744 176.094 -0.426 0.000 1.017 330 V CA -0.686 61.357 62.300 -0.429 0.000 0.841 330 V CB 1.059 32.803 31.823 -0.130 0.000 1.003 330 V HN 0.025 nan 8.190 nan 0.000 0.426 331 Y N 0.983 121.423 120.300 0.233 0.000 2.699 331 Y HA 0.498 5.052 4.550 0.006 0.000 0.326 331 Y C 0.704 176.777 175.900 0.290 0.000 1.141 331 Y CA -1.222 57.105 58.100 0.380 0.000 1.246 331 Y CB 0.681 39.364 38.460 0.371 0.000 1.426 331 Y HN 0.456 nan 8.280 nan 0.000 0.559 332 E N 1.105 121.622 120.200 0.528 0.000 2.376 332 E HA 0.353 4.709 4.350 0.011 0.000 0.266 332 E C -0.616 176.175 176.600 0.319 0.000 1.009 332 E CA -0.348 56.281 56.400 0.381 0.000 0.902 332 E CB 0.670 30.583 29.700 0.355 0.000 0.972 332 E HN 0.672 nan 8.360 nan 0.000 0.439 333 A N 4.412 127.421 122.820 0.315 0.000 2.366 333 A HA 0.139 4.466 4.320 0.011 0.000 0.249 333 A C -0.284 177.485 177.584 0.309 0.000 1.084 333 A CA -0.499 51.693 52.037 0.258 0.000 0.794 333 A CB 0.316 19.418 19.000 0.169 0.000 1.034 333 A HN 0.688 nan 8.150 nan 0.000 0.491 334 E N 0.646 120.965 120.200 0.199 0.000 2.404 334 E HA 0.154 4.511 4.350 0.011 0.000 0.261 334 E C 0.078 176.814 176.600 0.226 0.000 1.074 334 E CA -0.203 56.292 56.400 0.157 0.000 0.917 334 E CB 0.337 30.088 29.700 0.084 0.000 0.965 334 E HN 0.520 nan 8.360 nan 0.000 0.433 335 D N 0.995 121.473 120.400 0.130 0.000 2.239 335 D HA -0.205 4.441 4.640 0.011 0.000 0.202 335 D C 1.649 178.043 176.300 0.157 0.000 0.993 335 D CA 1.714 55.770 54.000 0.094 0.000 0.874 335 D CB -0.310 40.470 40.800 -0.033 0.000 0.922 335 D HN 0.488 nan 8.370 nan 0.000 0.464 336 S N -0.091 115.663 115.700 0.089 0.000 2.382 336 S HA -0.174 4.302 4.470 0.011 0.000 0.228 336 S C 2.370 176.951 174.600 -0.031 0.000 1.027 336 S CA 0.981 59.197 58.200 0.027 0.000 0.991 336 S CB -0.811 62.393 63.200 0.007 0.000 0.823 336 S HN 0.338 nan 8.310 nan 0.000 0.469 337 c N 1.183 119.741 118.600 -0.069 0.000 2.413 337 c HA 0.012 4.589 4.570 0.011 0.000 0.278 337 c C 2.292 175.987 174.090 -0.658 0.000 1.224 337 c CA 0.647 56.758 56.329 -0.364 0.000 1.732 337 c CB -2.000 40.257 42.510 -0.420 0.000 2.050 337 c HN 0.584 nan 8.230 nan 0.000 0.463 338 F N 1.470 121.129 119.950 -0.486 0.000 2.304 338 F HA -0.206 4.327 4.527 0.010 0.000 0.301 338 F C 2.157 177.839 175.800 -0.197 0.000 1.052 338 F CA 1.524 59.359 58.000 -0.276 0.000 1.389 338 F CB -0.669 38.328 39.000 -0.004 0.000 1.081 338 F HN 0.334 nan 8.300 nan 0.000 0.538 339 K N -0.483 119.881 120.400 -0.060 0.000 2.486 339 K HA -0.112 4.215 4.320 0.011 0.000 0.194 339 K C 0.983 177.539 176.600 -0.074 0.000 1.033 339 K CA 0.515 56.781 56.287 -0.035 0.000 1.004 339 K CB -0.094 32.388 32.500 -0.030 0.000 0.798 339 K HN 0.047 nan 8.250 nan 0.000 0.495 340 D N 0.362 120.668 120.400 -0.157 0.000 2.319 340 D HA 0.020 4.667 4.640 0.011 0.000 0.230 340 D C 0.475 176.733 176.300 -0.069 0.000 1.094 340 D CA 0.417 54.358 54.000 -0.098 0.000 0.856 340 D CB -0.073 40.708 40.800 -0.032 0.000 0.915 340 D HN 0.182 nan 8.370 nan 0.000 0.517 341 N N -0.364 118.337 118.700 0.002 0.000 2.336 341 N HA -0.007 4.740 4.740 0.011 0.000 0.189 341 N C 1.057 176.569 175.510 0.004 0.000 1.113 341 N CA 0.031 53.097 53.050 0.027 0.000 0.858 341 N CB 0.449 39.017 38.487 0.134 0.000 0.970 341 N HN 0.299 nan 8.380 nan 0.000 0.471 342 Q N -0.132 119.662 119.800 -0.010 0.000 2.282 342 Q HA 0.124 4.471 4.340 0.011 0.000 0.206 342 Q C 1.237 177.218 176.000 -0.031 0.000 0.878 342 Q CA 0.062 55.863 55.803 -0.003 0.000 0.944 342 Q CB 0.270 29.013 28.738 0.007 0.000 1.100 342 Q HN 0.086 nan 8.270 nan 0.000 0.509 343 K N 1.170 121.522 120.400 -0.081 0.000 2.211 343 K HA -0.066 4.260 4.320 0.011 0.000 0.203 343 K C 1.169 177.710 176.600 -0.098 0.000 1.050 343 K CA 1.189 57.409 56.287 -0.112 0.000 0.945 343 K CB -0.242 32.136 32.500 -0.204 0.000 0.732 343 K HN 0.463 nan 8.250 nan 0.000 0.451 344 G N 0.896 109.651 108.800 -0.075 0.000 2.184 344 G HA2 -0.364 3.603 3.960 0.011 0.000 0.264 344 G HA3 -0.364 3.603 3.960 0.011 0.000 0.264 344 G C -0.101 174.787 174.900 -0.021 0.000 0.975 344 G CA 0.656 45.748 45.100 -0.013 0.000 0.642 344 G HN 0.596 nan 8.290 nan 0.000 0.536 345 N N -0.198 118.419 118.700 -0.138 0.000 2.322 345 N HA 0.398 5.145 4.740 0.011 0.000 0.270 345 N C 1.474 176.911 175.510 -0.122 0.000 1.286 345 N CA 0.134 53.099 53.050 -0.142 0.000 0.948 345 N CB -0.227 38.106 38.487 -0.258 0.000 1.164 345 N HN 0.712 nan 8.380 nan 0.000 0.551 346 Y N -1.437 118.827 120.300 -0.060 0.000 2.132 346 Y HA -0.330 4.226 4.550 0.011 0.000 0.280 346 Y C 1.890 177.769 175.900 -0.035 0.000 1.193 346 Y CA 1.681 59.755 58.100 -0.043 0.000 1.157 346 Y CB -1.053 37.289 38.460 -0.195 0.000 0.966 346 Y HN 0.690 nan 8.280 nan 0.000 0.511 347 Y N -0.220 119.451 120.300 -1.048 0.000 2.503 347 Y HA 0.537 5.094 4.550 0.012 0.000 0.277 347 Y C 1.438 177.046 175.900 -0.486 0.000 1.102 347 Y CA -0.313 57.342 58.100 -0.742 0.000 1.261 347 Y CB -0.414 37.488 38.460 -0.929 0.000 1.096 347 Y HN 0.048 nan 8.280 nan 0.000 0.546 348 G N 1.413 109.734 108.800 -0.797 0.000 3.628 348 G HA2 0.435 4.402 3.960 0.011 0.000 0.328 348 G HA3 0.435 4.402 3.960 0.011 0.000 0.328 348 G C -1.190 173.599 174.900 -0.185 0.000 1.200 348 G CA -0.399 44.392 45.100 -0.515 0.000 1.364 348 G HN 0.502 nan 8.290 nan 0.000 0.503 349 Y N -2.053 118.194 120.300 -0.089 0.000 2.857 349 Y HA 0.687 5.244 4.550 0.012 0.000 0.318 349 Y C 0.579 176.481 175.900 0.003 0.000 1.313 349 Y CA -1.483 56.595 58.100 -0.037 0.000 1.117 349 Y CB 1.101 39.547 38.460 -0.025 0.000 1.344 349 Y HN 0.010 nan 8.280 nan 0.000 0.525 350 c N -0.200 118.539 118.600 0.232 0.000 3.364 350 c HA 0.511 5.088 4.570 0.011 0.000 0.340 350 c C 0.463 174.628 174.090 0.125 0.000 1.336 350 c CA 0.447 56.837 56.329 0.101 0.000 1.778 350 c CB -0.721 41.813 42.510 0.040 0.000 2.398 350 c HN 0.940 nan 8.230 nan 0.000 0.667 351 R N -0.514 120.146 120.500 0.266 0.000 4.217 351 R HA 0.378 4.724 4.340 0.011 0.000 0.251 351 R C -1.851 174.522 176.300 0.122 0.000 0.929 351 R CA -0.741 55.467 56.100 0.179 0.000 0.710 351 R CB 0.245 30.560 30.300 0.025 0.000 1.905 351 R HN 0.005 nan 8.270 nan 0.000 0.380 352 K N -0.548 119.869 120.400 0.028 0.000 2.557 352 K HA 0.252 4.579 4.320 0.011 0.000 0.257 352 K C -0.615 175.974 176.600 -0.019 0.000 0.933 352 K CA -0.737 55.525 56.287 -0.043 0.000 0.820 352 K CB 2.462 34.929 32.500 -0.055 0.000 1.330 352 K HN 0.458 nan 8.250 nan 0.000 0.432 353 E N 0.966 121.151 120.200 -0.026 0.000 2.134 353 E HA 0.090 4.447 4.350 0.011 0.000 0.194 353 E C -0.275 176.318 176.600 -0.012 0.000 0.937 353 E CA 0.930 57.325 56.400 -0.009 0.000 0.874 353 E CB 0.310 30.010 29.700 -0.000 0.000 0.853 353 E HN 0.559 nan 8.360 nan 0.000 0.471 354 N N -0.885 117.804 118.700 -0.018 0.000 2.697 354 N HA 0.319 5.065 4.740 0.011 0.000 0.253 354 N C -0.076 175.423 175.510 -0.018 0.000 1.604 354 N CA 0.418 53.460 53.050 -0.013 0.000 0.772 354 N CB 1.686 40.171 38.487 -0.004 0.000 1.267 354 N HN 0.223 nan 8.380 nan 0.000 0.510 355 G N 0.210 108.992 108.800 -0.030 0.000 2.225 355 G HA2 -0.279 3.688 3.960 0.011 0.000 0.254 355 G HA3 -0.279 3.688 3.960 0.011 0.000 0.254 355 G C -0.050 174.812 174.900 -0.064 0.000 0.988 355 G CA 0.110 45.190 45.100 -0.033 0.000 0.625 355 G HN 0.215 nan 8.290 nan 0.000 0.527 356 K N 1.032 121.393 120.400 -0.066 0.000 2.138 356 K HA 0.501 4.827 4.320 0.011 0.000 0.263 356 K C 0.160 176.673 176.600 -0.144 0.000 0.965 356 K CA -0.730 55.507 56.287 -0.083 0.000 0.868 356 K CB 1.731 34.204 32.500 -0.045 0.000 1.083 356 K HN 0.397 nan 8.250 nan 0.000 0.443 357 K N 2.645 122.925 120.400 -0.200 0.000 2.183 357 K HA 0.363 4.689 4.320 0.011 0.000 0.274 357 K C 0.128 176.673 176.600 -0.092 0.000 1.009 357 K CA -0.556 55.557 56.287 -0.289 0.000 0.888 357 K CB 0.903 33.050 32.500 -0.587 0.000 1.078 357 K HN 0.331 nan 8.250 nan 0.000 0.459 358 I N 3.908 124.466 120.570 -0.020 0.000 2.325 358 I HA 0.217 4.394 4.170 0.011 0.000 0.291 358 I C -2.210 173.964 176.117 0.095 0.000 1.019 358 I CA -2.713 58.610 61.300 0.039 0.000 1.302 358 I CB 0.641 38.668 38.000 0.044 0.000 1.401 358 I HN 0.253 nan 8.210 nan 0.000 0.485 359 P HA 0.070 nan 4.420 nan 0.000 0.269 359 P C -0.238 177.104 177.300 0.069 0.000 1.215 359 P CA -0.272 62.870 63.100 0.071 0.000 0.780 359 P CB 0.492 32.214 31.700 0.036 0.000 0.898 360 c N 2.170 120.809 118.600 0.065 0.000 2.652 360 c HA 0.442 5.019 4.570 0.011 0.000 0.412 360 c C 1.175 175.304 174.090 0.064 0.000 1.294 360 c CA -0.033 56.335 56.329 0.066 0.000 2.127 360 c CB -0.466 42.086 42.510 0.071 0.000 2.691 360 c HN 0.588 nan 8.230 nan 0.000 0.615 361 A N 4.865 127.734 122.820 0.081 0.000 2.386 361 A HA 0.359 4.686 4.320 0.011 0.000 0.248 361 A C -1.127 176.491 177.584 0.056 0.000 1.082 361 A CA -0.746 51.332 52.037 0.067 0.000 0.789 361 A CB -0.257 18.792 19.000 0.081 0.000 1.025 361 A HN 0.727 nan 8.150 nan 0.000 0.490 362 P HA -0.210 nan 4.420 nan 0.000 0.218 362 P C 0.857 178.175 177.300 0.030 0.000 1.147 362 P CA 1.862 64.979 63.100 0.029 0.000 0.827 362 P CB 0.151 31.862 31.700 0.018 0.000 0.778 363 E N -1.014 119.209 120.200 0.038 0.000 2.112 363 E HA -0.087 4.270 4.350 0.011 0.000 0.190 363 E C 0.721 177.351 176.600 0.050 0.000 0.979 363 E CA 0.750 57.171 56.400 0.035 0.000 0.814 363 E CB -0.329 29.392 29.700 0.035 0.000 0.762 363 E HN 0.330 nan 8.360 nan 0.000 0.460 364 D N 0.718 121.166 120.400 0.081 0.000 2.358 364 D HA 0.022 4.668 4.640 0.011 0.000 0.224 364 D C 1.425 177.769 176.300 0.074 0.000 1.123 364 D CA 0.048 54.104 54.000 0.093 0.000 0.833 364 D CB 0.832 41.719 40.800 0.146 0.000 0.946 364 D HN -0.044 nan 8.370 nan 0.000 0.505 365 V N 0.922 120.878 119.914 0.069 0.000 2.307 365 V HA -0.171 3.956 4.120 0.011 0.000 0.245 365 V C 1.631 177.851 176.094 0.210 0.000 1.045 365 V CA 1.437 63.807 62.300 0.117 0.000 1.024 365 V CB -0.113 31.768 31.823 0.096 0.000 0.651 365 V HN 0.104 nan 8.190 nan 0.000 0.449 366 K N -1.061 119.371 120.400 0.052 0.000 2.706 366 K HA 0.051 4.377 4.320 0.011 0.000 0.217 366 K C 0.805 177.481 176.600 0.126 0.000 1.019 366 K CA 0.279 56.542 56.287 -0.040 0.000 1.181 366 K CB -0.402 31.752 32.500 -0.577 0.000 0.940 366 K HN 0.453 nan 8.250 nan 0.000 0.491 367 c N -1.131 117.559 118.600 0.151 0.000 3.785 367 c HA 0.194 4.770 4.570 0.011 0.000 0.312 367 c C 1.540 175.668 174.090 0.064 0.000 1.566 367 c CA -0.575 55.804 56.329 0.083 0.000 1.837 367 c CB 0.097 42.629 42.510 0.037 0.000 2.826 367 c HN 0.649 nan 8.230 nan 0.000 0.667 368 G N 0.482 109.339 108.800 0.096 0.000 3.434 368 G HA2 0.389 4.355 3.960 0.011 0.000 0.192 368 G HA3 0.389 4.355 3.960 0.011 0.000 0.192 368 G C -0.072 174.803 174.900 -0.041 0.000 1.704 368 G CA -0.174 44.935 45.100 0.016 0.000 0.936 368 G HN 0.300 nan 8.290 nan 0.000 0.623 369 R N -0.438 119.979 120.500 -0.139 0.000 2.679 369 R HA 0.263 4.609 4.340 0.011 0.000 0.268 369 R C -0.179 175.924 176.300 -0.329 0.000 1.044 369 R CA -0.365 55.567 56.100 -0.280 0.000 1.105 369 R CB 0.162 30.232 30.300 -0.383 0.000 0.989 369 R HN 0.276 nan 8.270 nan 0.000 0.447 370 L N 4.422 125.425 121.223 -0.367 0.000 2.375 370 L HA 0.377 4.724 4.340 0.011 0.000 0.271 370 L C -1.396 175.060 176.870 -0.690 0.000 1.107 370 L CA -0.102 54.551 54.840 -0.313 0.000 0.806 370 L CB 0.603 42.602 42.059 -0.101 0.000 1.146 370 L HN 0.621 nan 8.230 nan 0.000 0.447 371 Y N 2.918 122.950 120.300 -0.446 0.000 2.406 371 Y HA 0.579 5.135 4.550 0.010 0.000 0.340 371 Y C -0.305 175.476 175.900 -0.198 0.000 0.975 371 Y CA -0.577 57.270 58.100 -0.422 0.000 1.056 371 Y CB 1.909 39.927 38.460 -0.736 0.000 1.210 371 Y HN 0.605 nan 8.280 nan 0.000 0.448 372 c N 2.219 120.834 118.600 0.025 0.000 2.626 372 c HA 0.447 5.024 4.570 0.011 0.000 0.310 372 c C -0.285 173.799 174.090 -0.011 0.000 1.191 372 c CA -1.645 54.717 56.329 0.055 0.000 1.517 372 c CB 1.535 44.108 42.510 0.104 0.000 2.102 372 c HN 0.815 nan 8.230 nan 0.000 0.479 373 K N 1.878 122.323 120.400 0.075 0.000 2.338 373 K HA 0.265 4.592 4.320 0.011 0.000 0.290 373 K C -0.826 175.790 176.600 0.026 0.000 1.069 373 K CA 0.466 56.797 56.287 0.074 0.000 0.941 373 K CB 0.183 32.786 32.500 0.173 0.000 1.023 373 K HN 0.783 nan 8.250 nan 0.000 0.477 374 D N 3.754 124.130 120.400 -0.041 0.000 2.462 374 D HA 0.188 4.835 4.640 0.011 0.000 0.245 374 D C -0.570 175.713 176.300 -0.027 0.000 1.122 374 D CA -0.575 53.383 54.000 -0.070 0.000 0.864 374 D CB 0.933 41.626 40.800 -0.178 0.000 1.098 374 D HN 0.476 nan 8.370 nan 0.000 0.541 375 N N 1.325 120.036 118.700 0.018 0.000 2.276 375 N HA 0.102 4.849 4.740 0.011 0.000 0.212 375 N C -0.550 174.970 175.510 0.017 0.000 1.127 375 N CA -0.157 52.910 53.050 0.028 0.000 0.834 375 N CB 0.380 38.907 38.487 0.066 0.000 1.014 375 N HN 0.205 nan 8.380 nan 0.000 0.491 376 S N 2.361 118.060 115.700 -0.002 0.000 2.702 376 S HA -0.024 4.453 4.470 0.011 0.000 0.314 376 S C -2.307 172.294 174.600 0.001 0.000 1.244 376 S CA -0.464 57.734 58.200 -0.002 0.000 1.058 376 S CB 0.177 63.366 63.200 -0.018 0.000 0.783 376 S HN 0.201 nan 8.310 nan 0.000 0.503 377 P HA 0.155 nan 4.420 nan 0.000 0.264 377 P C 1.109 178.409 177.300 0.001 0.000 1.193 377 P CA 0.930 64.035 63.100 0.008 0.000 0.763 377 P CB 0.229 31.936 31.700 0.011 0.000 0.810 378 G N 2.902 111.701 108.800 -0.001 0.000 2.234 378 G HA2 -0.311 3.655 3.960 0.011 0.000 0.260 378 G HA3 -0.311 3.655 3.960 0.011 0.000 0.260 378 G C 0.403 175.297 174.900 -0.010 0.000 0.987 378 G CA 0.063 45.160 45.100 -0.004 0.000 0.625 378 G HN 0.598 nan 8.290 nan 0.000 0.532 379 Q N -0.111 119.681 119.800 -0.013 0.000 2.139 379 Q HA 0.246 4.593 4.340 0.011 0.000 0.301 379 Q C -0.013 175.969 176.000 -0.030 0.000 0.874 379 Q CA -0.378 55.411 55.803 -0.023 0.000 1.116 379 Q CB 0.356 29.078 28.738 -0.026 0.000 1.278 379 Q HN 0.525 nan 8.270 nan 0.000 0.426 380 N N 1.894 120.581 118.700 -0.022 0.000 2.440 380 N HA -0.002 4.745 4.740 0.011 0.000 0.265 380 N C -0.781 174.709 175.510 -0.034 0.000 1.239 380 N CA 0.309 53.346 53.050 -0.021 0.000 0.909 380 N CB 0.381 38.863 38.487 -0.009 0.000 1.066 380 N HN 0.112 nan 8.380 nan 0.000 0.474 381 N N 4.420 123.092 118.700 -0.047 0.000 2.549 381 N HA 0.346 5.093 4.740 0.011 0.000 0.281 381 N C -2.433 173.042 175.510 -0.057 0.000 1.084 381 N CA -2.091 50.922 53.050 -0.063 0.000 0.862 381 N CB 1.822 40.249 38.487 -0.101 0.000 1.333 381 N HN 0.246 nan 8.380 nan 0.000 0.523 382 P HA 0.095 nan 4.420 nan 0.000 0.217 382 P C -0.241 177.048 177.300 -0.018 0.000 1.151 382 P CA 0.828 63.921 63.100 -0.012 0.000 0.828 382 P CB 0.286 31.983 31.700 -0.006 0.000 0.788 383 c N 0.529 119.106 118.600 -0.038 0.000 3.273 383 c HA 0.353 4.930 4.570 0.011 0.000 0.227 383 c C 0.386 174.479 174.090 0.005 0.000 1.409 383 c CA -1.460 54.860 56.329 -0.014 0.000 1.516 383 c CB -1.101 41.361 42.510 -0.080 0.000 1.853 383 c HN 0.135 nan 8.230 nan 0.000 0.472 384 K N 2.543 122.876 120.400 -0.111 0.000 2.205 384 K HA 0.662 4.988 4.320 0.011 0.000 0.279 384 K C -0.333 176.103 176.600 -0.273 0.000 1.027 384 K CA 0.174 56.310 56.287 -0.252 0.000 0.932 384 K CB 0.797 33.026 32.500 -0.451 0.000 1.032 384 K HN 0.591 nan 8.250 nan 0.000 0.466 385 M N 2.322 121.782 119.600 -0.234 0.000 2.667 385 M HA 0.490 4.976 4.480 0.011 0.000 0.286 385 M C -1.346 175.044 176.300 0.150 0.000 1.270 385 M CA -0.916 54.307 55.300 -0.128 0.000 0.826 385 M CB 0.889 33.200 32.600 -0.481 0.000 1.743 385 M HN 0.415 nan 8.290 nan 0.000 0.460 386 F N 1.669 121.728 119.950 0.183 0.000 2.436 386 F HA 0.732 5.265 4.527 0.010 0.000 0.340 386 F C -1.854 174.021 175.800 0.125 0.000 1.113 386 F CA -0.279 57.826 58.000 0.175 0.000 1.022 386 F CB 1.054 40.075 39.000 0.035 0.000 1.128 386 F HN 0.643 nan 8.300 nan 0.000 0.466 387 Y N 5.140 125.075 120.300 -0.609 0.000 2.362 387 Y HA 0.487 5.043 4.550 0.011 0.000 0.326 387 Y C -1.386 174.262 175.900 -0.421 0.000 1.083 387 Y CA -0.499 57.438 58.100 -0.272 0.000 1.073 387 Y CB 1.461 39.938 38.460 0.028 0.000 1.211 387 Y HN 0.572 nan 8.280 nan 0.000 0.433 388 S N 3.918 119.144 115.700 -0.789 0.000 2.536 388 S HA 0.269 4.746 4.470 0.011 0.000 0.287 388 S C 0.104 174.346 174.600 -0.597 0.000 1.101 388 S CA -0.637 57.226 58.200 -0.561 0.000 0.950 388 S CB 0.711 63.812 63.200 -0.165 0.000 1.056 388 S HN 0.859 nan 8.310 nan 0.000 0.481 389 N N 2.895 121.372 118.700 -0.372 0.000 2.521 389 N HA -0.059 4.688 4.740 0.011 0.000 0.188 389 N C 0.681 176.146 175.510 -0.076 0.000 1.146 389 N CA 0.745 53.686 53.050 -0.182 0.000 0.893 389 N CB -0.368 38.107 38.487 -0.020 0.000 0.975 389 N HN 0.712 nan 8.380 nan 0.000 0.451 390 D N -0.201 120.158 120.400 -0.068 0.000 2.219 390 D HA -0.109 4.537 4.640 0.011 0.000 0.205 390 D C -0.645 175.661 176.300 0.010 0.000 0.970 390 D CA 0.976 54.970 54.000 -0.009 0.000 0.851 390 D CB 0.158 40.965 40.800 0.011 0.000 0.943 390 D HN 0.202 nan 8.370 nan 0.000 0.488 391 D N -0.865 119.533 120.400 -0.003 0.000 2.491 391 D HA -0.010 4.637 4.640 0.011 0.000 0.232 391 D C 0.133 176.468 176.300 0.057 0.000 1.334 391 D CA -0.145 53.887 54.000 0.053 0.000 0.909 391 D CB 0.108 40.955 40.800 0.078 0.000 1.513 391 D HN 0.027 nan 8.370 nan 0.000 0.514 392 E N 0.194 120.436 120.200 0.069 0.000 2.284 392 E HA -0.275 4.081 4.350 0.011 0.000 0.200 392 E C 1.007 177.761 176.600 0.257 0.000 1.008 392 E CA 0.987 57.492 56.400 0.174 0.000 0.829 392 E CB 0.036 29.946 29.700 0.349 0.000 0.744 392 E HN 0.512 nan 8.360 nan 0.000 0.491 393 H N 0.972 120.118 119.070 0.126 0.000 2.529 393 H HA 0.088 4.651 4.556 0.012 0.000 0.277 393 H C 0.506 175.864 175.328 0.050 0.000 0.999 393 H CA 0.629 56.736 56.048 0.099 0.000 1.256 393 H CB 0.220 30.022 29.762 0.066 0.000 1.402 393 H HN -0.191 nan 8.280 nan 0.000 0.566 394 K N 0.101 120.510 120.400 0.015 0.000 2.336 394 K HA 0.170 4.497 4.320 0.011 0.000 0.290 394 K C 0.287 176.868 176.600 -0.032 0.000 1.067 394 K CA 0.706 56.937 56.287 -0.093 0.000 0.962 394 K CB -0.285 32.173 32.500 -0.070 0.000 1.008 394 K HN 0.644 nan 8.250 nan 0.000 0.467 395 G N 3.473 112.161 108.800 -0.188 0.000 2.336 395 G HA2 -0.179 3.788 3.960 0.011 0.000 0.194 395 G HA3 -0.179 3.788 3.960 0.011 0.000 0.194 395 G C 0.065 174.864 174.900 -0.169 0.000 0.999 395 G CA -0.562 44.473 45.100 -0.109 0.000 0.669 395 G HN 0.445 nan 8.290 nan 0.000 0.482 396 M N 1.737 121.190 119.600 -0.245 0.000 2.252 396 M HA 0.319 4.806 4.480 0.011 0.000 0.329 396 M C 1.202 177.388 176.300 -0.190 0.000 1.101 396 M CA -0.130 55.027 55.300 -0.237 0.000 1.117 396 M CB 0.495 32.908 32.600 -0.313 0.000 1.563 396 M HN -0.023 nan 8.290 nan 0.000 0.445 397 V N 4.117 123.978 119.914 -0.089 0.000 2.673 397 V HA -0.028 4.099 4.120 0.011 0.000 0.303 397 V C 0.778 176.837 176.094 -0.058 0.000 1.046 397 V CA -0.312 61.969 62.300 -0.031 0.000 1.126 397 V CB 0.439 32.295 31.823 0.056 0.000 0.934 397 V HN 0.505 nan 8.190 nan 0.000 0.487 398 L N 7.405 128.593 121.223 -0.059 0.000 2.410 398 L HA 0.235 4.582 4.340 0.011 0.000 0.273 398 L C -1.978 174.818 176.870 -0.123 0.000 1.144 398 L CA -1.187 53.608 54.840 -0.077 0.000 0.863 398 L CB 0.934 42.956 42.059 -0.061 0.000 1.140 398 L HN 0.510 nan 8.230 nan 0.000 0.463 399 P HA 0.064 nan 4.420 nan 0.000 0.250 399 P C 0.547 177.481 177.300 -0.610 0.000 1.198 399 P CA 0.563 63.502 63.100 -0.269 0.000 1.118 399 P CB 0.039 31.616 31.700 -0.205 0.000 1.208 400 G N 0.921 109.491 108.800 -0.383 0.000 2.407 400 G HA2 -0.108 3.859 3.960 0.011 0.000 0.210 400 G HA3 -0.108 3.859 3.960 0.011 0.000 0.210 400 G C 0.023 174.863 174.900 -0.100 0.000 1.015 400 G CA -0.512 44.375 45.100 -0.356 0.000 0.807 400 G HN 0.389 nan 8.290 nan 0.000 0.539 401 T N 1.189 115.709 114.554 -0.057 0.000 2.799 401 T HA 0.441 4.798 4.350 0.011 0.000 0.286 401 T C 0.402 175.130 174.700 0.048 0.000 0.973 401 T CA -0.320 61.786 62.100 0.011 0.000 1.035 401 T CB 1.757 70.631 68.868 0.011 0.000 0.932 401 T HN 0.402 nan 8.240 nan 0.000 0.469 402 K N 2.125 122.571 120.400 0.077 0.000 2.430 402 K HA 0.046 4.373 4.320 0.011 0.000 0.280 402 K C 0.812 177.431 176.600 0.032 0.000 1.063 402 K CA -0.171 56.174 56.287 0.097 0.000 1.071 402 K CB -0.285 32.255 32.500 0.066 0.000 0.899 402 K HN 0.840 nan 8.250 nan 0.000 0.473 403 c N 2.419 121.033 118.600 0.023 0.000 3.243 403 c HA 0.752 5.328 4.570 0.011 0.000 0.286 403 c C 0.301 174.361 174.090 -0.050 0.000 1.373 403 c CA -0.144 56.159 56.329 -0.043 0.000 1.749 403 c CB -1.177 41.306 42.510 -0.044 0.000 2.313 403 c HN 0.767 nan 8.230 nan 0.000 0.644 404 A N 0.187 123.006 122.820 -0.003 0.000 2.489 404 A HA 0.491 4.818 4.320 0.011 0.000 0.293 404 A C -1.884 175.731 177.584 0.052 0.000 1.004 404 A CA -0.257 51.777 52.037 -0.005 0.000 0.626 404 A CB -0.347 18.646 19.000 -0.012 0.000 1.345 404 A HN 0.124 nan 8.150 nan 0.000 0.447 405 D N 0.380 120.801 120.400 0.034 0.000 2.346 405 D HA 0.435 5.082 4.640 0.011 0.000 0.267 405 D C 1.381 177.731 176.300 0.083 0.000 1.320 405 D CA 2.296 56.342 54.000 0.076 0.000 0.951 405 D CB -0.130 40.688 40.800 0.031 0.000 1.079 405 D HN 1.866 nan 8.370 nan 0.000 0.509 406 G N 4.069 112.955 108.800 0.144 0.000 2.284 406 G HA2 -0.234 3.733 3.960 0.011 0.000 0.230 406 G HA3 -0.234 3.733 3.960 0.011 0.000 0.230 406 G C 0.376 175.232 174.900 -0.074 0.000 1.021 406 G CA 0.035 45.117 45.100 -0.030 0.000 0.619 406 G HN 0.527 nan 8.290 nan 0.000 0.510 407 K N 0.361 120.764 120.400 0.006 0.000 2.090 407 K HA 0.846 5.173 4.320 0.011 0.000 0.250 407 K C 0.002 176.626 176.600 0.041 0.000 1.004 407 K CA -0.423 55.866 56.287 0.003 0.000 0.919 407 K CB 2.258 34.762 32.500 0.007 0.000 1.045 407 K HN 0.474 nan 8.250 nan 0.000 0.471 408 V N -0.294 119.639 119.914 0.032 0.000 3.282 408 V HA 0.150 4.277 4.120 0.011 0.000 0.295 408 V C -1.080 175.035 176.094 0.035 0.000 1.451 408 V CA -0.984 61.347 62.300 0.052 0.000 1.062 408 V CB 2.480 34.344 31.823 0.068 0.000 1.128 408 V HN 0.907 nan 8.190 nan 0.000 0.456 409 c N 1.702 120.314 118.600 0.020 0.000 2.330 409 c HA 0.798 5.375 4.570 0.011 0.000 0.344 409 c C 0.434 174.516 174.090 -0.014 0.000 1.273 409 c CA -0.308 56.026 56.329 0.008 0.000 1.879 409 c CB 0.503 43.009 42.510 -0.006 0.000 2.376 409 c HN 0.823 nan 8.230 nan 0.000 0.534 410 S N 2.842 118.552 115.700 0.017 0.000 2.706 410 S HA 0.358 4.835 4.470 0.011 0.000 0.270 410 S C -0.442 174.184 174.600 0.043 0.000 1.163 410 S CA -0.395 57.816 58.200 0.018 0.000 1.042 410 S CB -0.069 63.159 63.200 0.048 0.000 1.079 410 S HN 0.856 nan 8.310 nan 0.000 0.474 411 N N 2.765 121.469 118.700 0.007 0.000 2.725 411 N HA -0.177 4.570 4.740 0.011 0.000 0.249 411 N C 0.645 176.086 175.510 -0.114 0.000 1.103 411 N CA 2.015 55.064 53.050 -0.002 0.000 0.707 411 N CB -1.395 37.122 38.487 0.051 0.000 1.043 411 N HN 1.606 nan 8.380 nan 0.000 0.553 412 G N -1.885 106.828 108.800 -0.145 0.000 2.131 412 G HA2 -0.260 3.706 3.960 0.011 0.000 0.223 412 G HA3 -0.260 3.706 3.960 0.011 0.000 0.223 412 G C -0.418 174.204 174.900 -0.464 0.000 0.990 412 G CA 0.252 45.186 45.100 -0.276 0.000 0.671 412 G HN 0.691 nan 8.290 nan 0.000 0.521 413 H N -1.390 117.698 119.070 0.031 0.000 2.821 413 H HA 0.556 5.118 4.556 0.011 0.000 0.373 413 H C -0.302 175.034 175.328 0.013 0.000 1.165 413 H CA -0.287 55.775 56.048 0.023 0.000 1.154 413 H CB 1.650 31.423 29.762 0.018 0.000 1.765 413 H HN 0.279 nan 8.280 nan 0.000 0.549 414 c N 4.200 122.884 118.600 0.140 0.000 2.227 414 c HA 0.552 5.128 4.570 0.011 0.000 0.333 414 c C 0.354 174.478 174.090 0.055 0.000 1.145 414 c CA -0.145 56.226 56.329 0.070 0.000 1.643 414 c CB -2.242 40.289 42.510 0.034 0.000 2.185 414 c HN 0.519 nan 8.230 nan 0.000 0.497 415 V N 0.000 119.941 119.914 0.044 0.000 2.409 415 V HA 0.000 4.127 4.120 0.011 0.000 0.244 415 V CA 0.000 62.311 62.300 0.019 0.000 1.235 415 V CB 0.000 31.837 31.823 0.024 0.000 1.184 415 V HN 0.000 nan 8.190 nan 0.000 0.556