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 3lxa_1_A DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cSWPAYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM QMSLK 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.889 176.870 0.031 0.000 1.165 32 L CA 0.000 54.884 54.840 0.073 0.000 0.813 32 L CB 0.000 42.153 42.059 0.157 0.000 0.961 33 D N 2.360 122.760 120.400 0.000 0.000 2.896 33 D HA 0.258 4.852 4.640 -0.076 0.000 0.240 33 D C 0.328 176.635 176.300 0.012 0.000 1.193 33 D CA 0.208 54.206 54.000 -0.003 0.000 0.983 33 D CB 0.114 40.901 40.800 -0.023 0.000 1.074 33 D HN 0.588 nan 8.370 nan 0.000 0.496 34 N N 0.339 119.060 118.700 0.034 0.000 2.204 34 N HA 0.138 4.832 4.740 -0.076 0.000 0.219 34 N C 1.384 176.926 175.510 0.054 0.000 1.151 34 N CA 0.178 53.254 53.050 0.043 0.000 0.867 34 N CB 0.303 38.824 38.487 0.058 0.000 1.043 34 N HN 0.193 nan 8.380 nan 0.000 0.516 35 G N 0.286 109.115 108.800 0.050 0.000 2.189 35 G HA2 -0.281 3.633 3.960 -0.076 0.000 0.267 35 G HA3 -0.281 3.633 3.960 -0.076 0.000 0.267 35 G C -0.241 174.710 174.900 0.085 0.000 0.975 35 G CA 0.723 45.858 45.100 0.058 0.000 0.644 35 G HN 0.366 nan 8.290 nan 0.000 0.537 36 L N -0.848 120.435 121.223 0.100 0.000 2.375 36 L HA 0.639 4.934 4.340 -0.076 0.000 0.268 36 L C 1.580 178.550 176.870 0.168 0.000 1.058 36 L CA -0.388 54.534 54.840 0.138 0.000 0.803 36 L CB 1.364 43.508 42.059 0.143 0.000 1.212 36 L HN 1.207 nan 8.230 nan 0.000 0.451 37 A N 0.940 123.892 122.820 0.220 0.000 2.739 37 A HA -0.172 4.103 4.320 -0.076 0.000 0.296 37 A C 1.496 179.347 177.584 0.444 0.000 1.488 37 A CA 0.446 52.691 52.037 0.346 0.000 0.746 37 A CB -1.195 18.059 19.000 0.423 0.000 1.047 37 A HN 0.776 nan 8.150 nan 0.000 0.477 38 R N 0.042 120.718 120.500 0.294 0.000 2.189 38 R HA -0.026 4.269 4.340 -0.076 0.000 0.223 38 R C 1.213 177.778 176.300 0.441 0.000 1.092 38 R CA 1.639 57.904 56.100 0.276 0.000 0.989 38 R CB -1.003 29.393 30.300 0.161 0.000 0.876 38 R HN 1.176 nan 8.270 nan 0.000 0.457 39 T N -2.204 112.559 114.554 0.349 0.000 2.930 39 T HA 0.545 4.849 4.350 -0.076 0.000 0.290 39 T C -2.941 171.659 174.700 -0.166 0.000 1.052 39 T CA -2.668 59.517 62.100 0.141 0.000 1.017 39 T CB 2.774 71.624 68.868 -0.029 0.000 1.137 39 T HN -0.262 nan 8.240 nan 0.000 0.511 40 P HA 0.173 nan 4.420 nan 0.000 0.265 40 P C -0.104 176.914 177.300 -0.471 0.000 1.193 40 P CA 0.027 62.477 63.100 -1.083 0.000 0.765 40 P CB -0.054 30.966 31.700 -1.134 0.000 0.823 41 T N 4.935 119.295 114.554 -0.323 0.000 2.902 41 T HA 0.183 4.488 4.350 -0.076 0.000 0.301 41 T C 0.480 174.854 174.700 -0.543 0.000 1.012 41 T CA 0.448 62.384 62.100 -0.274 0.000 1.151 41 T CB -0.276 68.525 68.868 -0.112 0.000 0.946 41 T HN 0.267 nan 8.240 nan 0.000 0.542 42 M N 2.387 121.780 119.600 -0.345 0.000 2.508 42 M HA 0.669 5.104 4.480 -0.076 0.000 0.327 42 M C 0.700 176.956 176.300 -0.073 0.000 1.160 42 M CA -0.419 54.651 55.300 -0.383 0.000 0.980 42 M CB 2.371 34.713 32.600 -0.430 0.000 1.693 42 M HN 0.877 nan 8.290 nan 0.000 0.452 43 G N 0.912 109.769 108.800 0.094 0.000 2.441 43 G HA2 0.346 4.260 3.960 -0.076 0.000 0.225 43 G HA3 0.346 4.260 3.960 -0.076 0.000 0.225 43 G C -2.875 172.401 174.900 0.627 0.000 1.200 43 G CA -0.696 44.708 45.100 0.508 0.000 0.947 43 G HN 0.741 nan 8.290 nan 0.000 0.484 44 W N -0.217 121.356 121.300 0.454 0.000 3.129 44 W HA 0.751 5.364 4.660 -0.078 0.000 0.333 44 W C -1.891 174.834 176.519 0.344 0.000 1.141 44 W CA -0.912 56.600 57.345 0.279 0.000 1.224 44 W CB 2.078 31.578 29.460 0.066 0.000 1.393 44 W HN 0.620 nan 8.180 nan 0.000 0.499 45 L N 6.098 127.149 121.223 -0.286 0.000 2.436 45 L HA 0.317 4.611 4.340 -0.076 0.000 0.268 45 L C 1.121 177.541 176.870 -0.750 0.000 0.974 45 L CA -0.485 54.203 54.840 -0.253 0.000 0.826 45 L CB 1.315 43.272 42.059 -0.169 0.000 1.291 45 L HN 0.737 nan 8.230 nan 0.000 0.406 46 H N 3.497 122.339 119.070 -0.381 0.000 2.495 46 H HA -0.115 4.395 4.556 -0.077 0.000 0.287 46 H C 1.214 176.548 175.328 0.011 0.000 1.033 46 H CA 1.066 56.924 56.048 -0.316 0.000 1.307 46 H CB -0.019 29.844 29.762 0.168 0.000 1.401 46 H HN 0.840 nan 8.280 nan 0.000 0.555 47 W N 2.529 123.564 121.300 -0.440 0.000 2.332 47 W HA -0.196 4.421 4.660 -0.073 0.000 0.321 47 W C 2.210 178.700 176.519 -0.049 0.000 1.219 47 W CA 1.889 59.063 57.345 -0.285 0.000 1.277 47 W CB -0.126 29.149 29.460 -0.309 0.000 1.161 47 W HN 0.274 nan 8.180 nan 0.000 0.476 48 E N 0.845 120.991 120.200 -0.089 0.000 2.031 48 E HA -0.262 4.042 4.350 -0.076 0.000 0.193 48 E C 2.148 178.606 176.600 -0.237 0.000 0.994 48 E CA 1.485 57.787 56.400 -0.164 0.000 0.800 48 E CB -0.485 29.188 29.700 -0.045 0.000 0.752 48 E HN -0.003 nan 8.360 nan 0.000 0.447 49 R N -0.279 120.103 120.500 -0.197 0.000 2.094 49 R HA -0.126 4.168 4.340 -0.076 0.000 0.239 49 R C 2.238 178.272 176.300 -0.444 0.000 1.137 49 R CA 1.854 57.765 56.100 -0.315 0.000 0.943 49 R CB -0.929 29.165 30.300 -0.343 0.000 0.850 49 R HN 0.253 nan 8.270 nan 0.000 0.433 50 F N -1.411 118.488 119.950 -0.085 0.000 2.712 50 F HA 0.326 4.808 4.527 -0.076 0.000 0.297 50 F C 1.263 176.965 175.800 -0.163 0.000 1.114 50 F CA 0.238 58.209 58.000 -0.050 0.000 1.305 50 F CB 0.117 39.142 39.000 0.041 0.000 1.086 50 F HN -0.100 nan 8.300 nan 0.000 0.599 51 M N -1.290 118.155 119.600 -0.257 0.000 7.319 51 M HA -0.404 4.031 4.480 -0.076 0.000 0.134 51 M C 0.319 176.415 176.300 -0.341 0.000 0.480 51 M CA 1.434 56.164 55.300 -0.949 0.000 1.311 51 M CB -1.359 30.801 32.600 -0.735 0.000 0.421 51 M HN 0.147 nan 8.290 nan 0.000 0.325 52 c N 2.352 120.841 118.600 -0.185 0.000 2.361 52 c HA 0.352 4.877 4.570 -0.076 0.000 0.336 52 c C 0.176 174.352 174.090 0.142 0.000 1.406 52 c CA -0.510 55.940 56.329 0.200 0.000 1.763 52 c CB -1.879 40.864 42.510 0.390 0.000 2.761 52 c HN 0.468 nan 8.230 nan 0.000 0.566 53 N N 1.439 120.192 118.700 0.088 0.000 2.399 53 N HA 0.172 4.867 4.740 -0.076 0.000 0.259 53 N C 0.529 176.090 175.510 0.086 0.000 1.160 53 N CA 0.167 53.261 53.050 0.073 0.000 0.946 53 N CB 0.386 38.912 38.487 0.066 0.000 1.156 53 N HN 0.625 nan 8.380 nan 0.000 0.489 54 L N 1.142 122.423 121.223 0.097 0.000 2.667 54 L HA 0.236 4.531 4.340 -0.076 0.000 0.232 54 L C 0.339 177.248 176.870 0.065 0.000 1.138 54 L CA -0.060 54.840 54.840 0.101 0.000 0.921 54 L CB 0.055 42.203 42.059 0.148 0.000 1.180 54 L HN 0.331 nan 8.230 nan 0.000 0.487 55 D N -0.300 120.128 120.400 0.046 0.000 2.500 55 D HA 0.139 4.733 4.640 -0.076 0.000 0.219 55 D C 0.765 177.075 176.300 0.016 0.000 1.137 55 D CA -0.214 53.804 54.000 0.029 0.000 0.946 55 D CB 0.720 41.534 40.800 0.024 0.000 1.022 55 D HN 0.085 nan 8.370 nan 0.000 0.518 56 c N 2.186 120.791 118.600 0.008 0.000 2.539 56 c HA 0.042 4.566 4.570 -0.076 0.000 0.268 56 c C 2.271 176.357 174.090 -0.008 0.000 1.395 56 c CA -0.129 56.195 56.329 -0.009 0.000 1.757 56 c CB -0.499 41.996 42.510 -0.025 0.000 1.851 56 c HN 0.655 nan 8.230 nan 0.000 0.545 57 Q N 1.000 120.800 119.800 -0.001 0.000 2.008 57 Q HA -0.112 4.182 4.340 -0.076 0.000 0.196 57 Q C 1.891 177.890 176.000 -0.001 0.000 0.973 57 Q CA 1.221 57.023 55.803 -0.001 0.000 0.826 57 Q CB -0.021 28.718 28.738 0.003 0.000 0.894 57 Q HN 0.545 nan 8.270 nan 0.000 0.439 58 E N 0.340 120.540 120.200 0.001 0.000 2.358 58 E HA -0.041 4.264 4.350 -0.076 0.000 0.195 58 E C -0.011 176.589 176.600 -0.001 0.000 1.010 58 E CA 0.655 57.055 56.400 -0.001 0.000 0.856 58 E CB 0.442 30.142 29.700 -0.000 0.000 0.795 58 E HN 0.400 nan 8.360 nan 0.000 0.504 59 E N 0.163 120.365 120.200 0.003 0.000 4.230 59 E HA 0.105 4.409 4.350 -0.076 0.000 0.218 59 E C -2.127 174.477 176.600 0.006 0.000 1.140 59 E CA -0.996 55.409 56.400 0.008 0.000 1.405 59 E CB 1.206 30.915 29.700 0.016 0.000 1.193 59 E HN 0.029 nan 8.360 nan 0.000 0.423 60 P HA -0.143 nan 4.420 nan 0.000 0.221 60 P C 0.313 177.598 177.300 -0.025 0.000 1.145 60 P CA 1.213 64.300 63.100 -0.021 0.000 0.795 60 P CB 0.327 32.014 31.700 -0.022 0.000 0.775 61 D N -1.006 119.397 120.400 0.005 0.000 2.349 61 D HA -0.011 4.584 4.640 -0.076 0.000 0.215 61 D C 1.257 177.596 176.300 0.065 0.000 1.016 61 D CA 0.740 54.754 54.000 0.022 0.000 0.870 61 D CB -0.014 40.822 40.800 0.060 0.000 0.917 61 D HN 0.259 nan 8.370 nan 0.000 0.524 62 S N -1.218 114.533 115.700 0.085 0.000 2.911 62 S HA 0.104 4.528 4.470 -0.076 0.000 0.261 62 S C 0.692 175.378 174.600 0.144 0.000 1.021 62 S CA -0.710 57.630 58.200 0.232 0.000 1.222 62 S CB -1.120 62.278 63.200 0.330 0.000 1.171 62 S HN 0.344 nan 8.310 nan 0.000 0.669 63 c N 2.032 120.647 118.600 0.025 0.000 2.595 63 c HA 0.704 5.229 4.570 -0.076 0.000 0.384 63 c C 0.626 174.668 174.090 -0.079 0.000 1.289 63 c CA -1.133 55.196 56.329 -0.001 0.000 2.372 63 c CB -0.765 41.740 42.510 -0.007 0.000 2.593 63 c HN 0.448 nan 8.230 nan 0.000 0.639 64 I N 4.372 124.917 120.570 -0.043 0.000 2.406 64 I HA 0.306 4.430 4.170 -0.076 0.000 0.293 64 I C 0.809 176.894 176.117 -0.055 0.000 1.101 64 I CA 1.135 62.413 61.300 -0.036 0.000 1.334 64 I CB -0.752 37.285 38.000 0.062 0.000 1.421 64 I HN 1.048 nan 8.210 nan 0.000 0.513 65 S N 3.910 119.477 115.700 -0.223 0.000 2.579 65 S HA 0.375 4.799 4.470 -0.076 0.000 0.272 65 S C 0.716 174.936 174.600 -0.634 0.000 1.141 65 S CA -0.781 57.023 58.200 -0.660 0.000 0.843 65 S CB 1.904 64.872 63.200 -0.386 0.000 1.122 65 S HN 0.624 nan 8.310 nan 0.000 0.468 66 E N 1.269 120.875 120.200 -0.991 0.000 2.171 66 E HA -0.241 4.064 4.350 -0.076 0.000 0.197 66 E C 1.639 178.132 176.600 -0.178 0.000 0.997 66 E CA 1.222 57.408 56.400 -0.356 0.000 0.810 66 E CB -0.269 29.291 29.700 -0.233 0.000 0.738 66 E HN 0.661 nan 8.360 nan 0.000 0.467 67 K N 0.543 120.796 120.400 -0.244 0.000 2.026 67 K HA -0.177 4.097 4.320 -0.076 0.000 0.208 67 K C 2.229 178.705 176.600 -0.205 0.000 1.048 67 K CA 1.190 57.351 56.287 -0.211 0.000 0.929 67 K CB -0.174 32.211 32.500 -0.191 0.000 0.713 67 K HN 0.152 nan 8.250 nan 0.000 0.439 68 L N 0.788 121.859 121.223 -0.252 0.000 2.013 68 L HA -0.185 4.110 4.340 -0.076 0.000 0.212 68 L C 1.964 178.555 176.870 -0.466 0.000 1.073 68 L CA 1.835 56.421 54.840 -0.424 0.000 0.753 68 L CB -0.621 41.061 42.059 -0.629 0.000 0.890 68 L HN 0.158 nan 8.230 nan 0.000 0.432 69 F N -1.420 118.405 119.950 -0.209 0.000 2.259 69 F HA -0.143 4.342 4.527 -0.071 0.000 0.298 69 F C 2.348 178.065 175.800 -0.138 0.000 1.088 69 F CA 1.180 59.090 58.000 -0.151 0.000 1.358 69 F CB -0.496 38.508 39.000 0.008 0.000 1.040 69 F HN 0.052 nan 8.300 nan 0.000 0.505 70 M N -0.276 119.332 119.600 0.013 0.000 2.132 70 M HA -0.181 4.253 4.480 -0.076 0.000 0.263 70 M C 2.056 178.363 176.300 0.011 0.000 1.065 70 M CA 1.638 56.935 55.300 -0.004 0.000 1.122 70 M CB -0.504 31.896 32.600 -0.334 0.000 1.365 70 M HN 0.128 nan 8.290 nan 0.000 0.411 71 E N 0.192 120.321 120.200 -0.118 0.000 2.058 71 E HA -0.197 4.108 4.350 -0.076 0.000 0.194 71 E C 2.068 178.553 176.600 -0.192 0.000 0.997 71 E CA 1.220 57.538 56.400 -0.138 0.000 0.801 71 E CB -0.165 29.428 29.700 -0.177 0.000 0.746 71 E HN 0.440 nan 8.360 nan 0.000 0.450 72 M N 0.505 119.899 119.600 -0.345 0.000 2.108 72 M HA -0.126 4.308 4.480 -0.076 0.000 0.261 72 M C 2.474 178.587 176.300 -0.311 0.000 1.066 72 M CA 1.319 56.304 55.300 -0.525 0.000 1.107 72 M CB -1.185 30.780 32.600 -1.059 0.000 1.356 72 M HN 0.117 nan 8.290 nan 0.000 0.406 73 A N 0.168 122.904 122.820 -0.141 0.000 1.902 73 A HA -0.179 4.095 4.320 -0.076 0.000 0.217 73 A C 2.116 179.683 177.584 -0.028 0.000 1.181 73 A CA 1.854 53.871 52.037 -0.034 0.000 0.623 73 A CB -0.695 18.359 19.000 0.091 0.000 0.818 73 A HN 0.545 nan 8.150 nan 0.000 0.443 74 E N -0.140 120.063 120.200 0.004 0.000 2.051 74 E HA -0.142 4.163 4.350 -0.076 0.000 0.192 74 E C 1.944 178.543 176.600 -0.002 0.000 0.991 74 E CA 1.304 57.705 56.400 0.001 0.000 0.799 74 E CB -0.289 29.427 29.700 0.028 0.000 0.748 74 E HN 0.607 nan 8.360 nan 0.000 0.449 75 L N 0.167 121.378 121.223 -0.021 0.000 2.093 75 L HA -0.160 4.135 4.340 -0.076 0.000 0.208 75 L C 2.494 179.462 176.870 0.164 0.000 1.085 75 L CA 0.811 55.672 54.840 0.035 0.000 0.755 75 L CB -0.273 41.772 42.059 -0.023 0.000 0.904 75 L HN 0.246 nan 8.230 nan 0.000 0.435 76 M N -1.056 118.587 119.600 0.071 0.000 2.149 76 M HA -0.217 4.218 4.480 -0.076 0.000 0.261 76 M C 2.154 178.587 176.300 0.220 0.000 1.064 76 M CA 1.471 56.886 55.300 0.192 0.000 1.102 76 M CB -0.275 32.359 32.600 0.056 0.000 1.369 76 M HN 0.116 nan 8.290 nan 0.000 0.408 77 V N -0.533 119.442 119.914 0.102 0.000 2.300 77 V HA -0.178 3.896 4.120 -0.076 0.000 0.241 77 V C 2.403 178.525 176.094 0.047 0.000 1.034 77 V CA 1.971 64.308 62.300 0.061 0.000 1.021 77 V CB -0.789 31.039 31.823 0.008 0.000 0.662 77 V HN 0.577 nan 8.190 nan 0.000 0.458 78 S N -0.120 115.603 115.700 0.037 0.000 2.419 78 S HA -0.147 4.278 4.470 -0.076 0.000 0.233 78 S C 1.482 176.081 174.600 -0.001 0.000 1.016 78 S CA 1.260 59.468 58.200 0.013 0.000 0.974 78 S CB -0.280 62.924 63.200 0.007 0.000 0.786 78 S HN 0.615 nan 8.310 nan 0.000 0.492 79 E N 0.566 120.783 120.200 0.028 0.000 2.465 79 E HA 0.273 4.577 4.350 -0.076 0.000 0.195 79 E C 1.225 177.631 176.600 -0.324 0.000 1.028 79 E CA 0.431 56.778 56.400 -0.088 0.000 0.899 79 E CB 0.236 29.969 29.700 0.054 0.000 1.032 79 E HN 0.681 nan 8.360 nan 0.000 0.468 80 G N 0.840 109.542 108.800 -0.165 0.000 2.179 80 G HA2 -0.292 3.622 3.960 -0.076 0.000 0.260 80 G HA3 -0.292 3.622 3.960 -0.076 0.000 0.260 80 G C 0.818 175.643 174.900 -0.125 0.000 0.977 80 G CA 0.407 45.407 45.100 -0.167 0.000 0.641 80 G HN 0.354 nan 8.290 nan 0.000 0.533 81 W N 0.499 121.834 121.300 0.059 0.000 2.358 81 W HA 0.041 4.656 4.660 -0.075 0.000 0.303 81 W C 2.614 179.270 176.519 0.227 0.000 1.208 81 W CA 1.599 59.025 57.345 0.135 0.000 1.274 81 W CB -0.196 29.279 29.460 0.024 0.000 1.138 81 W HN 0.380 nan 8.180 nan 0.000 0.515 82 K N 0.644 121.250 120.400 0.343 0.000 2.032 82 K HA -0.208 4.066 4.320 -0.076 0.000 0.209 82 K C 1.550 178.242 176.600 0.152 0.000 1.048 82 K CA 2.063 58.483 56.287 0.222 0.000 0.927 82 K CB -0.417 32.163 32.500 0.133 0.000 0.712 82 K HN 0.048 nan 8.250 nan 0.000 0.441 83 D N 0.115 120.577 120.400 0.104 0.000 2.178 83 D HA -0.144 4.450 4.640 -0.076 0.000 0.201 83 D C 1.722 178.056 176.300 0.056 0.000 0.980 83 D CA 1.283 55.315 54.000 0.053 0.000 0.842 83 D CB 0.025 40.833 40.800 0.013 0.000 0.948 83 D HN 0.409 nan 8.370 nan 0.000 0.472 84 A N 0.143 123.027 122.820 0.105 0.000 2.067 84 A HA 0.189 4.463 4.320 -0.076 0.000 0.219 84 A C 1.914 179.506 177.584 0.013 0.000 1.158 84 A CA 1.838 53.933 52.037 0.097 0.000 0.661 84 A CB 0.004 19.136 19.000 0.220 0.000 0.801 84 A HN 0.353 nan 8.150 nan 0.000 0.452 85 G N -3.362 105.461 108.800 0.038 0.000 2.318 85 G HA2 -0.133 3.782 3.960 -0.076 0.000 0.172 85 G HA3 -0.133 3.782 3.960 -0.076 0.000 0.172 85 G C -0.119 174.740 174.900 -0.068 0.000 1.002 85 G CA -0.203 44.858 45.100 -0.066 0.000 0.697 85 G HN 0.294 nan 8.290 nan 0.000 0.483 86 Y N 1.745 122.143 120.300 0.163 0.000 2.584 86 Y HA 0.442 4.946 4.550 -0.077 0.000 0.351 86 Y C 1.422 177.433 175.900 0.185 0.000 1.030 86 Y CA 0.916 59.132 58.100 0.193 0.000 1.332 86 Y CB 0.944 39.568 38.460 0.274 0.000 1.148 86 Y HN 0.422 nan 8.280 nan 0.000 0.528 87 E N 1.962 122.338 120.200 0.293 0.000 2.500 87 E HA 0.057 4.361 4.350 -0.076 0.000 0.217 87 E C -0.879 175.773 176.600 0.086 0.000 0.848 87 E CA -0.008 56.487 56.400 0.158 0.000 1.217 87 E CB 0.252 29.990 29.700 0.062 0.000 1.217 87 E HN 0.587 nan 8.360 nan 0.000 0.573 88 Y N 1.481 121.938 120.300 0.262 0.000 2.425 88 Y HA 0.287 4.789 4.550 -0.079 0.000 0.347 88 Y C -0.275 175.862 175.900 0.394 0.000 0.976 88 Y CA -0.866 57.430 58.100 0.326 0.000 1.190 88 Y CB 1.201 39.912 38.460 0.419 0.000 1.136 88 Y HN 0.105 nan 8.280 nan 0.000 0.517 89 L N 5.342 126.808 121.223 0.406 0.000 2.261 89 L HA 0.457 4.751 4.340 -0.076 0.000 0.289 89 L C -1.001 176.159 176.870 0.483 0.000 1.059 89 L CA -0.292 54.818 54.840 0.449 0.000 0.816 89 L CB -0.291 41.935 42.059 0.278 0.000 1.191 89 L HN 0.674 nan 8.230 nan 0.000 0.431 90 C N 5.817 125.483 119.300 0.610 0.000 2.322 90 C HA 0.535 4.949 4.460 -0.076 0.000 0.324 90 C C 0.334 175.639 174.990 0.525 0.000 1.284 90 C CA -1.220 58.048 59.018 0.416 0.000 1.606 90 C CB 0.365 28.256 27.740 0.251 0.000 2.251 90 C HN 0.694 nan 8.230 nan 0.000 0.502 91 I N 2.828 123.528 120.570 0.217 0.000 2.395 91 I HA 0.209 4.333 4.170 -0.076 0.000 0.289 91 I C 0.499 176.793 176.117 0.295 0.000 1.023 91 I CA 0.595 62.028 61.300 0.222 0.000 1.350 91 I CB 0.482 38.221 38.000 -0.434 0.000 1.409 91 I HN 0.702 nan 8.210 nan 0.000 0.507 92 D N 3.641 124.278 120.400 0.394 0.000 2.511 92 D HA 0.097 4.691 4.640 -0.076 0.000 0.283 92 D C -0.090 176.269 176.300 0.099 0.000 1.198 92 D CA -0.342 53.677 54.000 0.032 0.000 1.097 92 D CB 0.582 41.139 40.800 -0.405 0.000 1.160 92 D HN 0.455 nan 8.370 nan 0.000 0.589 93 D N -1.067 118.973 120.400 -0.600 0.000 2.364 93 D HA 0.003 4.597 4.640 -0.076 0.000 0.236 93 D C 0.026 176.442 176.300 0.194 0.000 1.221 93 D CA 0.176 53.861 54.000 -0.525 0.000 0.891 93 D CB 0.365 40.681 40.800 -0.807 0.000 1.190 93 D HN 0.583 nan 8.370 nan 0.000 0.449 94 c N 1.552 120.121 118.600 -0.052 0.000 4.549 94 c HA -0.120 4.405 4.570 -0.076 0.000 0.290 94 c C 1.620 175.610 174.090 -0.167 0.000 1.328 94 c CA 0.048 56.200 56.329 -0.297 0.000 2.002 94 c CB -2.609 40.007 42.510 0.177 0.000 1.238 94 c HN 0.765 nan 8.230 nan 0.000 0.780 95 W N 0.435 121.612 121.300 -0.206 0.000 2.812 95 W HA 0.347 4.953 4.660 -0.090 0.000 0.263 95 W C 0.842 177.144 176.519 -0.362 0.000 1.284 95 W CA 0.351 57.527 57.345 -0.282 0.000 1.430 95 W CB -0.815 28.338 29.460 -0.513 0.000 1.088 95 W HN 0.558 nan 8.180 nan 0.000 0.623 96 M N 1.783 120.644 119.600 -1.232 0.000 2.288 96 M HA 0.691 5.125 4.480 -0.076 0.000 0.334 96 M C 0.350 176.309 176.300 -0.569 0.000 1.150 96 M CA -0.475 54.165 55.300 -1.100 0.000 1.118 96 M CB 0.864 32.686 32.600 -1.297 0.000 1.501 96 M HN -0.160 nan 8.290 nan 0.000 0.462 97 A N 2.064 124.736 122.820 -0.247 0.000 2.366 97 A HA 0.423 4.697 4.320 -0.076 0.000 0.250 97 A C -1.787 175.838 177.584 0.067 0.000 1.099 97 A CA -1.234 50.780 52.037 -0.038 0.000 0.794 97 A CB -0.719 18.284 19.000 0.005 0.000 1.056 97 A HN 0.771 nan 8.150 nan 0.000 0.499 98 P HA -0.003 nan 4.420 nan 0.000 0.229 98 P C -0.121 177.206 177.300 0.045 0.000 1.160 98 P CA 1.056 64.250 63.100 0.158 0.000 0.777 98 P CB 0.181 31.933 31.700 0.088 0.000 0.814 99 Q N -1.601 118.204 119.800 0.009 0.000 2.544 99 Q HA 0.445 4.740 4.340 -0.076 0.000 0.291 99 Q C -0.517 175.450 176.000 -0.055 0.000 1.068 99 Q CA -1.071 54.711 55.803 -0.035 0.000 0.785 99 Q CB 1.466 30.185 28.738 -0.032 0.000 1.481 99 Q HN -0.075 nan 8.270 nan 0.000 0.430 100 R N 0.986 121.426 120.500 -0.100 0.000 2.641 100 R HA 0.136 4.431 4.340 -0.076 0.000 0.269 100 R C -0.045 176.229 176.300 -0.044 0.000 1.074 100 R CA -0.116 55.919 56.100 -0.108 0.000 1.133 100 R CB 0.197 30.365 30.300 -0.221 0.000 1.029 100 R HN 0.693 nan 8.270 nan 0.000 0.488 101 D N 0.031 120.423 120.400 -0.014 0.000 2.393 101 D HA -0.078 4.517 4.640 -0.076 0.000 0.246 101 D C 0.676 176.979 176.300 0.006 0.000 1.275 101 D CA -0.352 53.655 54.000 0.011 0.000 0.979 101 D CB 0.405 41.228 40.800 0.037 0.000 1.101 101 D HN 0.429 nan 8.370 nan 0.000 0.505 102 S N -1.453 114.255 115.700 0.014 0.000 2.595 102 S HA -0.102 4.323 4.470 -0.076 0.000 0.235 102 S C 0.758 175.368 174.600 0.015 0.000 0.974 102 S CA 0.252 58.461 58.200 0.014 0.000 0.942 102 S CB -0.367 62.841 63.200 0.013 0.000 0.766 102 S HN 0.503 nan 8.310 nan 0.000 0.536 103 E N 0.702 120.911 120.200 0.015 0.000 2.501 103 E HA 0.247 4.551 4.350 -0.076 0.000 0.200 103 E C 1.107 177.720 176.600 0.020 0.000 1.016 103 E CA 0.331 56.739 56.400 0.013 0.000 0.921 103 E CB 0.206 29.911 29.700 0.008 0.000 1.034 103 E HN 0.647 nan 8.360 nan 0.000 0.468 104 G N 2.531 111.346 108.800 0.026 0.000 2.160 104 G HA2 -0.326 3.589 3.960 -0.076 0.000 0.251 104 G HA3 -0.326 3.589 3.960 -0.076 0.000 0.251 104 G C 0.131 175.011 174.900 -0.034 0.000 1.008 104 G CA 0.120 45.250 45.100 0.049 0.000 0.724 104 G HN 0.161 nan 8.290 nan 0.000 0.514 105 R N -0.514 119.955 120.500 -0.052 0.000 2.368 105 R HA 0.566 4.860 4.340 -0.076 0.000 0.302 105 R C 0.904 177.167 176.300 -0.062 0.000 1.002 105 R CA -0.877 55.174 56.100 -0.081 0.000 0.929 105 R CB 1.067 31.342 30.300 -0.042 0.000 1.073 105 R HN 0.243 nan 8.270 nan 0.000 0.464 106 L N 3.159 124.341 121.223 -0.067 0.000 2.514 106 L HA -0.065 4.229 4.340 -0.076 0.000 0.280 106 L C 0.415 177.420 176.870 0.224 0.000 1.223 106 L CA 0.703 55.563 54.840 0.033 0.000 0.864 106 L CB -0.062 42.083 42.059 0.143 0.000 1.118 106 L HN 0.425 nan 8.230 nan 0.000 0.494 107 Q N 2.338 122.215 119.800 0.128 0.000 2.365 107 Q HA 0.667 4.962 4.340 -0.076 0.000 0.269 107 Q C -0.544 175.539 176.000 0.138 0.000 1.061 107 Q CA -0.985 54.946 55.803 0.214 0.000 0.816 107 Q CB 2.020 30.828 28.738 0.117 0.000 1.325 107 Q HN 0.720 nan 8.270 nan 0.000 0.446 108 A N 1.674 124.648 122.820 0.256 0.000 2.498 108 A HA 0.029 4.304 4.320 -0.076 0.000 0.239 108 A C -0.212 177.444 177.584 0.119 0.000 1.068 108 A CA -0.104 52.038 52.037 0.175 0.000 0.766 108 A CB -0.041 18.992 19.000 0.056 0.000 1.003 108 A HN 0.824 nan 8.150 nan 0.000 0.497 109 D N 2.519 123.000 120.400 0.135 0.000 2.531 109 D HA 0.135 4.730 4.640 -0.076 0.000 0.239 109 D C -1.284 175.127 176.300 0.186 0.000 1.144 109 D CA -0.714 53.375 54.000 0.148 0.000 0.869 109 D CB 0.824 41.732 40.800 0.180 0.000 1.160 109 D HN 0.213 nan 8.370 nan 0.000 0.484 110 P HA -0.181 nan 4.420 nan 0.000 0.217 110 P C 0.997 178.337 177.300 0.068 0.000 1.150 110 P CA 1.156 64.305 63.100 0.082 0.000 0.832 110 P CB 0.022 31.754 31.700 0.052 0.000 0.787 111 Q N -0.188 119.649 119.800 0.062 0.000 2.269 111 Q HA -0.000 4.294 4.340 -0.076 0.000 0.201 111 Q C 1.889 177.896 176.000 0.012 0.000 0.946 111 Q CA 1.078 56.900 55.803 0.032 0.000 0.877 111 Q CB -0.648 28.104 28.738 0.023 0.000 0.963 111 Q HN 0.318 nan 8.270 nan 0.000 0.472 112 R N -0.823 119.700 120.500 0.038 0.000 2.223 112 R HA 0.231 4.526 4.340 -0.076 0.000 0.198 112 R C 0.032 176.115 176.300 -0.362 0.000 0.984 112 R CA 0.253 56.289 56.100 -0.108 0.000 1.018 112 R CB 0.447 30.727 30.300 -0.033 0.000 0.945 112 R HN 0.095 nan 8.270 nan 0.000 0.479 113 F N 0.701 120.671 119.950 0.033 0.000 2.577 113 F HA 0.315 4.801 4.527 -0.069 0.000 0.342 113 F C -1.761 174.051 175.800 0.021 0.000 1.479 113 F CA -2.191 55.824 58.000 0.025 0.000 1.110 113 F CB 1.532 40.542 39.000 0.016 0.000 1.306 113 F HN -0.177 nan 8.300 nan 0.000 0.554 114 P HA -0.187 nan 4.420 nan 0.000 0.217 114 P C 0.802 178.061 177.300 -0.069 0.000 1.148 114 P CA 1.770 64.877 63.100 0.013 0.000 0.828 114 P CB 0.066 31.740 31.700 -0.044 0.000 0.783 115 H N -1.312 117.757 119.070 -0.001 0.000 2.526 115 H HA 0.398 4.908 4.556 -0.077 0.000 0.274 115 H C 1.395 176.700 175.328 -0.038 0.000 0.999 115 H CA 0.492 56.528 56.048 -0.020 0.000 1.157 115 H CB -0.633 29.104 29.762 -0.043 0.000 1.407 115 H HN 0.159 nan 8.280 nan 0.000 0.568 116 G N 0.514 109.356 108.800 0.069 0.000 2.877 116 G HA2 -0.257 3.657 3.960 -0.076 0.000 0.279 116 G HA3 -0.257 3.657 3.960 -0.076 0.000 0.279 116 G C 0.748 175.510 174.900 -0.231 0.000 1.431 116 G CA -0.105 44.943 45.100 -0.087 0.000 0.883 116 G HN 0.182 nan 8.290 nan 0.000 0.547 117 I N 0.402 120.588 120.570 -0.640 0.000 2.406 117 I HA -0.023 4.101 4.170 -0.076 0.000 0.249 117 I C 2.846 178.634 176.117 -0.550 0.000 1.122 117 I CA 1.783 62.616 61.300 -0.779 0.000 1.431 117 I CB -1.162 35.966 38.000 -1.455 0.000 1.087 117 I HN 0.756 nan 8.210 nan 0.000 0.424 118 R N 1.226 121.372 120.500 -0.589 0.000 2.097 118 R HA -0.235 4.060 4.340 -0.076 0.000 0.236 118 R C 2.279 178.539 176.300 -0.067 0.000 1.135 118 R CA 1.956 57.952 56.100 -0.173 0.000 0.934 118 R CB -0.235 30.060 30.300 -0.008 0.000 0.846 118 R HN 0.399 nan 8.270 nan 0.000 0.431 119 Q N 0.035 119.803 119.800 -0.054 0.000 2.096 119 Q HA -0.195 4.099 4.340 -0.076 0.000 0.204 119 Q C 2.223 178.223 176.000 -0.001 0.000 0.982 119 Q CA 1.542 57.349 55.803 0.007 0.000 0.850 119 Q CB -0.116 28.647 28.738 0.041 0.000 0.901 119 Q HN 0.283 nan 8.270 nan 0.000 0.422 120 L N 0.481 121.673 121.223 -0.052 0.000 2.017 120 L HA -0.157 4.138 4.340 -0.076 0.000 0.208 120 L C 2.147 178.986 176.870 -0.052 0.000 1.073 120 L CA 2.176 56.992 54.840 -0.040 0.000 0.745 120 L CB -0.771 41.246 42.059 -0.070 0.000 0.894 120 L HN 0.121 nan 8.230 nan 0.000 0.432 121 A N -0.619 122.119 122.820 -0.136 0.000 1.902 121 A HA -0.246 4.028 4.320 -0.076 0.000 0.217 121 A C 2.071 179.463 177.584 -0.320 0.000 1.181 121 A CA 2.015 53.888 52.037 -0.272 0.000 0.623 121 A CB -0.928 17.984 19.000 -0.148 0.000 0.818 121 A HN 0.613 nan 8.150 nan 0.000 0.443 122 N N -1.553 117.122 118.700 -0.042 0.000 2.084 122 N HA -0.183 4.512 4.740 -0.076 0.000 0.190 122 N C 1.574 177.118 175.510 0.056 0.000 1.030 122 N CA 1.726 54.817 53.050 0.069 0.000 0.849 122 N CB -0.489 38.056 38.487 0.098 0.000 1.012 122 N HN 0.595 nan 8.380 nan 0.000 0.423 123 Y N 1.470 121.730 120.300 -0.066 0.000 2.053 123 Y HA -0.263 4.240 4.550 -0.077 0.000 0.277 123 Y C 2.172 178.034 175.900 -0.062 0.000 1.159 123 Y CA 1.393 59.458 58.100 -0.058 0.000 1.125 123 Y CB -0.696 37.721 38.460 -0.072 0.000 0.969 123 Y HN -0.146 nan 8.280 nan 0.000 0.492 124 V N 0.211 120.093 119.914 -0.054 0.000 2.282 124 V HA -0.410 3.665 4.120 -0.076 0.000 0.249 124 V C 2.153 178.174 176.094 -0.122 0.000 1.057 124 V CA 2.570 64.791 62.300 -0.132 0.000 1.032 124 V CB -0.988 30.755 31.823 -0.134 0.000 0.645 124 V HN 0.567 nan 8.190 nan 0.000 0.447 125 H N 0.412 119.459 119.070 -0.039 0.000 2.387 125 H HA -0.137 4.372 4.556 -0.079 0.000 0.299 125 H C 2.510 177.796 175.328 -0.070 0.000 1.090 125 H CA 1.434 57.457 56.048 -0.042 0.000 1.332 125 H CB -0.110 29.647 29.762 -0.009 0.000 1.386 125 H HN 0.605 nan 8.280 nan 0.000 0.516 126 S N 0.712 116.417 115.700 0.009 0.000 2.419 126 S HA -0.138 4.287 4.470 -0.076 0.000 0.233 126 S C 1.828 176.360 174.600 -0.112 0.000 1.016 126 S CA 1.147 59.311 58.200 -0.061 0.000 0.974 126 S CB -0.007 63.129 63.200 -0.105 0.000 0.786 126 S HN 0.156 nan 8.310 nan 0.000 0.492 127 K N 1.046 121.348 120.400 -0.164 0.000 2.418 127 K HA 0.309 4.584 4.320 -0.076 0.000 0.195 127 K C 1.414 177.978 176.600 -0.060 0.000 1.035 127 K CA 0.577 56.776 56.287 -0.146 0.000 1.003 127 K CB -0.653 31.727 32.500 -0.199 0.000 0.793 127 K HN 0.613 nan 8.250 nan 0.000 0.494 128 G N 0.041 108.826 108.800 -0.024 0.000 2.141 128 G HA2 -0.238 3.676 3.960 -0.076 0.000 0.231 128 G HA3 -0.238 3.676 3.960 -0.076 0.000 0.231 128 G C -0.080 174.823 174.900 0.005 0.000 0.984 128 G CA 0.147 45.246 45.100 -0.002 0.000 0.660 128 G HN 0.171 nan 8.290 nan 0.000 0.525 129 L N -0.721 120.507 121.223 0.009 0.000 2.376 129 L HA 0.755 5.049 4.340 -0.076 0.000 0.267 129 L C 0.685 177.568 176.870 0.022 0.000 1.035 129 L CA -1.078 53.760 54.840 -0.003 0.000 0.800 129 L CB 1.192 43.254 42.059 0.005 0.000 1.290 129 L HN 0.047 nan 8.230 nan 0.000 0.462 130 K N 0.660 121.009 120.400 -0.086 0.000 2.340 130 K HA 0.623 4.897 4.320 -0.076 0.000 0.244 130 K C -1.505 175.097 176.600 0.004 0.000 0.973 130 K CA -0.910 55.346 56.287 -0.052 0.000 0.828 130 K CB 2.407 34.680 32.500 -0.379 0.000 1.226 130 K HN 0.137 nan 8.250 nan 0.000 0.437 131 L N 0.758 122.021 121.223 0.066 0.000 2.307 131 L HA 0.545 4.840 4.340 -0.076 0.000 0.284 131 L C -0.353 176.615 176.870 0.164 0.000 1.023 131 L CA 0.201 55.080 54.840 0.064 0.000 0.810 131 L CB 1.549 43.557 42.059 -0.086 0.000 1.231 131 L HN 0.764 nan 8.230 nan 0.000 0.423 132 G N 4.922 113.828 108.800 0.177 0.000 2.400 132 G HA2 0.663 4.578 3.960 -0.076 0.000 0.333 132 G HA3 0.663 4.578 3.960 -0.076 0.000 0.333 132 G C -1.339 173.529 174.900 -0.054 0.000 1.143 132 G CA -0.395 44.789 45.100 0.140 0.000 0.914 132 G HN 0.736 nan 8.290 nan 0.000 0.480 133 I N -0.435 120.048 120.570 -0.145 0.000 3.264 133 I HA 0.708 4.832 4.170 -0.076 0.000 0.315 133 I C -1.864 174.194 176.117 -0.097 0.000 1.154 133 I CA -1.547 59.565 61.300 -0.314 0.000 0.962 133 I CB 2.740 40.342 38.000 -0.663 0.000 1.265 133 I HN 0.544 nan 8.210 nan 0.000 0.463 134 Y N 3.267 123.518 120.300 -0.082 0.000 2.406 134 Y HA 0.812 5.319 4.550 -0.072 0.000 0.340 134 Y C -0.931 175.228 175.900 0.431 0.000 0.975 134 Y CA -0.335 57.879 58.100 0.190 0.000 1.056 134 Y CB 1.623 40.222 38.460 0.232 0.000 1.210 134 Y HN 0.661 nan 8.280 nan 0.000 0.448 135 A N 4.076 126.881 122.820 -0.025 0.000 2.564 135 A HA 0.625 4.900 4.320 -0.076 0.000 0.288 135 A C -2.011 175.476 177.584 -0.161 0.000 1.164 135 A CA -0.698 51.493 52.037 0.258 0.000 0.712 135 A CB 1.861 21.285 19.000 0.706 0.000 1.303 135 A HN 0.660 nan 8.150 nan 0.000 0.418 136 D N -0.497 119.858 120.400 -0.075 0.000 2.738 136 D HA 0.334 4.928 4.640 -0.076 0.000 0.237 136 D C 0.492 176.388 176.300 -0.674 0.000 1.123 136 D CA -0.261 53.456 54.000 -0.471 0.000 0.856 136 D CB 2.366 43.078 40.800 -0.147 0.000 1.552 136 D HN 0.287 nan 8.370 nan 0.000 0.480 137 V N 3.018 122.199 119.914 -1.221 0.000 2.626 137 V HA 0.133 4.207 4.120 -0.076 0.000 0.252 137 V C 1.162 177.175 176.094 -0.136 0.000 1.067 137 V CA 2.001 63.782 62.300 -0.866 0.000 1.081 137 V CB -0.289 30.782 31.823 -1.253 0.000 0.686 137 V HN 0.555 nan 8.190 nan 0.000 0.468 138 G N -0.972 107.720 108.800 -0.180 0.000 2.510 138 G HA2 0.104 4.018 3.960 -0.076 0.000 0.280 138 G HA3 0.104 4.018 3.960 -0.076 0.000 0.280 138 G C 0.573 175.505 174.900 0.053 0.000 1.386 138 G CA 0.071 45.139 45.100 -0.052 0.000 1.047 138 G HN 0.283 nan 8.290 nan 0.000 0.527 139 N N -0.287 118.422 118.700 0.015 0.000 2.309 139 N HA -0.002 4.692 4.740 -0.076 0.000 0.182 139 N C 0.399 175.888 175.510 -0.036 0.000 1.018 139 N CA 1.016 54.081 53.050 0.026 0.000 0.876 139 N CB 0.068 38.536 38.487 -0.033 0.000 0.972 139 N HN 0.380 nan 8.380 nan 0.000 0.434 140 K N -0.362 120.002 120.400 -0.059 0.000 2.508 140 K HA 0.209 4.484 4.320 -0.076 0.000 0.260 140 K C -0.356 176.300 176.600 0.093 0.000 0.949 140 K CA -0.603 55.611 56.287 -0.121 0.000 0.834 140 K CB 2.118 34.288 32.500 -0.551 0.000 1.365 140 K HN -0.048 nan 8.250 nan 0.000 0.437 141 T N -2.321 112.322 114.554 0.149 0.000 2.734 141 T HA 0.007 4.312 4.350 -0.076 0.000 0.314 141 T C 1.440 176.346 174.700 0.344 0.000 1.057 141 T CA -0.417 61.860 62.100 0.295 0.000 1.047 141 T CB 0.386 69.520 68.868 0.443 0.000 0.991 141 T HN 0.685 nan 8.240 nan 0.000 0.540 142 c N 1.183 119.981 118.600 0.330 0.000 2.413 142 c HA 0.073 4.597 4.570 -0.076 0.000 0.277 142 c C 3.268 177.530 174.090 0.286 0.000 1.265 142 c CA 0.797 57.300 56.329 0.290 0.000 1.752 142 c CB -2.003 40.588 42.510 0.136 0.000 1.998 142 c HN 1.022 nan 8.230 nan 0.000 0.489 143 A N -0.647 122.318 122.820 0.242 0.000 2.119 143 A HA 0.364 4.638 4.320 -0.076 0.000 0.217 143 A C 1.884 179.493 177.584 0.042 0.000 1.153 143 A CA 1.677 53.860 52.037 0.244 0.000 0.692 143 A CB -0.640 18.615 19.000 0.425 0.000 0.799 143 A HN 1.274 nan 8.150 nan 0.000 0.458 144 G N -2.973 105.822 108.800 -0.008 0.000 2.175 144 G HA2 -0.159 3.756 3.960 -0.076 0.000 0.182 144 G HA3 -0.159 3.756 3.960 -0.076 0.000 0.182 144 G C -0.008 174.655 174.900 -0.396 0.000 1.003 144 G CA -0.079 44.855 45.100 -0.276 0.000 0.666 144 G HN 0.267 nan 8.290 nan 0.000 0.506 145 F N 0.968 120.881 119.950 -0.061 0.000 2.368 145 F HA 0.566 5.046 4.527 -0.078 0.000 0.315 145 F C -1.656 174.082 175.800 -0.104 0.000 1.145 145 F CA -2.366 55.578 58.000 -0.093 0.000 1.095 145 F CB 0.375 39.307 39.000 -0.114 0.000 1.286 145 F HN -0.218 nan 8.300 nan 0.000 0.530 146 P HA 0.049 nan 4.420 nan 0.000 0.260 146 P C -0.109 177.200 177.300 0.015 0.000 1.185 146 P CA 0.249 63.335 63.100 -0.022 0.000 0.763 146 P CB 0.036 31.683 31.700 -0.089 0.000 0.776 147 G N 1.917 110.723 108.800 0.010 0.000 2.580 147 G HA2 0.206 4.120 3.960 -0.076 0.000 0.278 147 G HA3 0.206 4.120 3.960 -0.076 0.000 0.278 147 G C 0.628 175.578 174.900 0.083 0.000 1.212 147 G CA -0.390 44.748 45.100 0.064 0.000 0.939 147 G HN 0.349 nan 8.290 nan 0.000 0.513 148 S N -0.698 115.108 115.700 0.177 0.000 2.556 148 S HA 0.124 4.549 4.470 -0.076 0.000 0.216 148 S C 0.311 174.851 174.600 -0.101 0.000 0.970 148 S CA -0.566 57.749 58.200 0.193 0.000 0.912 148 S CB -0.168 63.344 63.200 0.520 0.000 0.790 148 S HN 0.440 nan 8.310 nan 0.000 0.504 149 F N 2.944 122.797 119.950 -0.161 0.000 2.571 149 F HA 0.406 4.901 4.527 -0.053 0.000 0.384 149 F C 1.338 176.938 175.800 -0.334 0.000 1.058 149 F CA 0.795 58.568 58.000 -0.378 0.000 1.200 149 F CB -0.109 38.826 39.000 -0.108 0.000 1.077 149 F HN 0.295 nan 8.300 nan 0.000 0.558 150 G N 4.655 112.588 108.800 -1.444 0.000 2.159 150 G HA2 -0.362 3.553 3.960 -0.076 0.000 0.256 150 G HA3 -0.362 3.553 3.960 -0.076 0.000 0.256 150 G C 0.039 174.309 174.900 -1.050 0.000 0.977 150 G CA 0.515 44.930 45.100 -1.142 0.000 0.652 150 G HN 0.769 nan 8.290 nan 0.000 0.531 151 Y N -1.466 118.415 120.300 -0.700 0.000 2.779 151 Y HA 0.373 4.863 4.550 -0.100 0.000 0.251 151 Y C 1.889 177.583 175.900 -0.343 0.000 1.145 151 Y CA -0.664 57.189 58.100 -0.411 0.000 1.201 151 Y CB 0.121 38.418 38.460 -0.271 0.000 1.281 151 Y HN 0.159 nan 8.280 nan 0.000 0.563 152 Y N 0.668 120.838 120.300 -0.217 0.000 2.114 152 Y HA -0.294 4.188 4.550 -0.113 0.000 0.282 152 Y C 1.946 177.691 175.900 -0.258 0.000 1.165 152 Y CA 1.313 59.246 58.100 -0.278 0.000 1.148 152 Y CB -0.492 37.631 38.460 -0.562 0.000 0.972 152 Y HN 0.233 nan 8.280 nan 0.000 0.504 153 D N -0.096 120.243 120.400 -0.102 0.000 2.084 153 D HA -0.145 4.450 4.640 -0.076 0.000 0.196 153 D C 2.353 178.582 176.300 -0.119 0.000 0.985 153 D CA 1.478 55.433 54.000 -0.075 0.000 0.826 153 D CB -0.379 40.401 40.800 -0.033 0.000 0.978 153 D HN 0.300 nan 8.370 nan 0.000 0.456 154 I N 1.731 122.229 120.570 -0.121 0.000 2.113 154 I HA -0.295 3.830 4.170 -0.076 0.000 0.242 154 I C 2.040 177.997 176.117 -0.267 0.000 1.064 154 I CA 1.290 62.506 61.300 -0.141 0.000 1.320 154 I CB -0.245 37.728 38.000 -0.045 0.000 1.028 154 I HN -0.101 nan 8.210 nan 0.000 0.406 155 D N 0.850 121.078 120.400 -0.286 0.000 2.117 155 D HA -0.125 4.470 4.640 -0.076 0.000 0.198 155 D C 2.263 178.074 176.300 -0.815 0.000 0.982 155 D CA 1.561 55.198 54.000 -0.604 0.000 0.828 155 D CB -0.290 40.295 40.800 -0.359 0.000 0.967 155 D HN 0.370 nan 8.370 nan 0.000 0.464 156 A N 0.812 123.421 122.820 -0.351 0.000 1.865 156 A HA -0.268 4.006 4.320 -0.076 0.000 0.217 156 A C 2.198 179.663 177.584 -0.198 0.000 1.191 156 A CA 1.988 53.922 52.037 -0.172 0.000 0.623 156 A CB -0.724 18.215 19.000 -0.102 0.000 0.826 156 A HN 0.117 nan 8.150 nan 0.000 0.444 157 Q N -0.444 119.223 119.800 -0.222 0.000 2.084 157 Q HA -0.110 4.185 4.340 -0.076 0.000 0.202 157 Q C 2.112 177.936 176.000 -0.293 0.000 0.978 157 Q CA 2.421 58.109 55.803 -0.192 0.000 0.844 157 Q CB -0.990 27.656 28.738 -0.154 0.000 0.898 157 Q HN 0.650 nan 8.270 nan 0.000 0.426 158 T N 0.295 114.552 114.554 -0.494 0.000 2.665 158 T HA -0.150 4.154 4.350 -0.076 0.000 0.268 158 T C 1.270 175.466 174.700 -0.839 0.000 1.035 158 T CA 1.558 63.177 62.100 -0.802 0.000 1.151 158 T CB -0.392 67.870 68.868 -1.010 0.000 0.862 158 T HN 0.197 nan 8.240 nan 0.000 0.438 159 F N 1.665 121.352 119.950 -0.438 0.000 2.128 159 F HA 0.198 4.707 4.527 -0.030 0.000 0.295 159 F C 2.716 178.477 175.800 -0.065 0.000 1.100 159 F CA -0.019 57.862 58.000 -0.198 0.000 1.260 159 F CB -1.508 37.451 39.000 -0.069 0.000 1.009 159 F HN 0.141 nan 8.300 nan 0.000 0.476 160 A N 0.313 123.192 122.820 0.098 0.000 1.883 160 A HA -0.209 4.066 4.320 -0.076 0.000 0.217 160 A C 2.006 179.635 177.584 0.075 0.000 1.186 160 A CA 2.214 54.298 52.037 0.078 0.000 0.624 160 A CB -0.937 18.077 19.000 0.024 0.000 0.822 160 A HN 0.297 nan 8.150 nan 0.000 0.444 161 D N -1.192 119.204 120.400 -0.006 0.000 2.117 161 D HA -0.147 4.447 4.640 -0.076 0.000 0.198 161 D C 1.657 178.069 176.300 0.186 0.000 0.982 161 D CA 0.859 54.878 54.000 0.032 0.000 0.828 161 D CB -0.417 40.353 40.800 -0.051 0.000 0.967 161 D HN 0.667 nan 8.370 nan 0.000 0.464 162 W N 0.581 121.937 121.300 0.092 0.000 2.364 162 W HA 0.081 4.727 4.660 -0.024 0.000 0.281 162 W C 1.619 178.203 176.519 0.108 0.000 1.219 162 W CA 1.617 59.015 57.345 0.088 0.000 1.220 162 W CB -0.729 28.780 29.460 0.082 0.000 1.127 162 W HN 0.221 nan 8.180 nan 0.000 0.556 163 G N -0.994 108.019 108.800 0.356 0.000 2.134 163 G HA2 -0.233 3.682 3.960 -0.076 0.000 0.209 163 G HA3 -0.233 3.682 3.960 -0.076 0.000 0.209 163 G C 0.021 175.129 174.900 0.347 0.000 0.993 163 G CA -0.126 45.174 45.100 0.333 0.000 0.669 163 G HN 0.009 nan 8.290 nan 0.000 0.519 164 V N 1.008 121.094 119.914 0.286 0.000 2.814 164 V HA 0.157 4.231 4.120 -0.076 0.000 0.307 164 V C 1.088 177.309 176.094 0.212 0.000 1.089 164 V CA 1.372 63.792 62.300 0.199 0.000 1.212 164 V CB 1.034 32.940 31.823 0.138 0.000 0.912 164 V HN 0.404 nan 8.190 nan 0.000 0.497 165 D N 2.783 123.323 120.400 0.233 0.000 2.474 165 D HA 0.267 4.862 4.640 -0.076 0.000 0.213 165 D C -0.011 176.496 176.300 0.346 0.000 1.120 165 D CA 0.244 54.420 54.000 0.293 0.000 0.836 165 D CB 1.523 42.520 40.800 0.328 0.000 1.019 165 D HN 0.377 nan 8.370 nan 0.000 0.507 166 L N 0.956 122.339 121.223 0.265 0.000 2.513 166 L HA 0.437 4.731 4.340 -0.076 0.000 0.261 166 L C -2.279 174.641 176.870 0.083 0.000 0.945 166 L CA -0.886 54.078 54.840 0.207 0.000 0.848 166 L CB 2.667 44.884 42.059 0.263 0.000 1.334 166 L HN -0.227 nan 8.230 nan 0.000 0.407 167 L N 4.332 125.606 121.223 0.084 0.000 2.376 167 L HA 0.518 4.812 4.340 -0.076 0.000 0.275 167 L C -0.921 176.009 176.870 0.101 0.000 0.987 167 L CA -0.181 54.678 54.840 0.033 0.000 0.828 167 L CB 1.558 43.637 42.059 0.034 0.000 1.249 167 L HN 0.609 nan 8.230 nan 0.000 0.409 168 K N 4.425 124.863 120.400 0.062 0.000 2.276 168 K HA 0.321 4.595 4.320 -0.076 0.000 0.285 168 K C -1.646 175.001 176.600 0.078 0.000 1.062 168 K CA -0.410 55.917 56.287 0.067 0.000 0.918 168 K CB 0.565 33.099 32.500 0.058 0.000 1.055 168 K HN 0.530 nan 8.250 nan 0.000 0.477 169 F N 4.556 124.461 119.950 -0.074 0.000 2.382 169 F HA 0.253 4.742 4.527 -0.063 0.000 0.361 169 F C -0.114 175.679 175.800 -0.012 0.000 1.109 169 F CA -1.311 56.650 58.000 -0.065 0.000 1.031 169 F CB 0.830 39.908 39.000 0.129 0.000 1.234 169 F HN 0.571 nan 8.300 nan 0.000 0.445 170 D N 2.364 122.526 120.400 -0.396 0.000 2.348 170 D HA 0.311 4.906 4.640 -0.076 0.000 0.249 170 D C 0.874 176.909 176.300 -0.442 0.000 1.110 170 D CA 0.015 53.861 54.000 -0.256 0.000 0.967 170 D CB 2.172 42.840 40.800 -0.220 0.000 1.139 170 D HN 0.737 nan 8.370 nan 0.000 0.466 171 G N 0.409 108.848 108.800 -0.602 0.000 2.986 171 G HA2 0.010 3.924 3.960 -0.076 0.000 0.213 171 G HA3 0.010 3.924 3.960 -0.076 0.000 0.213 171 G C 0.844 175.159 174.900 -0.975 0.000 1.156 171 G CA -0.015 44.418 45.100 -1.111 0.000 0.763 171 G HN 0.521 nan 8.290 nan 0.000 0.547 172 c N 0.267 118.525 118.600 -0.570 0.000 2.692 172 c HA 0.116 4.640 4.570 -0.076 0.000 0.409 172 c C 0.626 174.648 174.090 -0.114 0.000 1.284 172 c CA 0.252 56.442 56.329 -0.231 0.000 1.909 172 c CB -1.077 41.431 42.510 -0.002 0.000 2.713 172 c HN 0.676 nan 8.230 nan 0.000 0.649 173 Y N -0.870 119.379 120.300 -0.085 0.000 3.001 173 Y HA -0.215 4.289 4.550 -0.077 0.000 0.199 173 Y C 0.564 176.375 175.900 -0.150 0.000 1.320 173 Y CA 0.492 58.537 58.100 -0.091 0.000 0.974 173 Y CB -1.560 36.857 38.460 -0.073 0.000 1.291 173 Y HN 0.786 nan 8.280 nan 0.000 0.465 174 C N 2.049 121.300 119.300 -0.081 0.000 2.369 174 C HA 0.393 4.807 4.460 -0.076 0.000 0.322 174 C C 1.469 176.400 174.990 -0.097 0.000 1.258 174 C CA -0.324 58.616 59.018 -0.131 0.000 1.487 174 C CB 0.340 27.987 27.740 -0.156 0.000 2.165 174 C HN 0.678 nan 8.230 nan 0.000 0.483 175 D N 2.983 123.304 120.400 -0.131 0.000 2.183 175 D HA 0.021 4.616 4.640 -0.076 0.000 0.203 175 D C 0.712 176.980 176.300 -0.053 0.000 0.969 175 D CA 1.193 55.140 54.000 -0.088 0.000 0.842 175 D CB -0.003 40.729 40.800 -0.112 0.000 0.957 175 D HN 0.616 nan 8.370 nan 0.000 0.484 176 S N -1.652 114.015 115.700 -0.055 0.000 2.638 176 S HA 0.460 4.884 4.470 -0.076 0.000 0.274 176 S C 0.462 175.061 174.600 -0.003 0.000 1.157 176 S CA -0.938 57.251 58.200 -0.017 0.000 0.826 176 S CB 0.931 64.121 63.200 -0.015 0.000 1.139 176 S HN 0.008 nan 8.310 nan 0.000 0.474 177 L N 0.649 121.889 121.223 0.029 0.000 2.240 177 L HA 0.153 4.447 4.340 -0.076 0.000 0.211 177 L C 2.682 179.572 176.870 0.032 0.000 1.106 177 L CA 1.021 55.893 54.840 0.053 0.000 0.793 177 L CB -0.515 41.599 42.059 0.093 0.000 0.927 177 L HN 0.865 nan 8.230 nan 0.000 0.446 178 E N 0.815 121.030 120.200 0.024 0.000 2.049 178 E HA -0.250 4.055 4.350 -0.076 0.000 0.198 178 E C 1.930 178.527 176.600 -0.005 0.000 1.007 178 E CA 1.756 58.166 56.400 0.016 0.000 0.809 178 E CB 0.020 29.732 29.700 0.020 0.000 0.749 178 E HN 0.445 nan 8.360 nan 0.000 0.450 179 N N -0.166 118.530 118.700 -0.007 0.000 2.058 179 N HA -0.197 4.497 4.740 -0.076 0.000 0.191 179 N C 1.985 177.466 175.510 -0.048 0.000 1.037 179 N CA 0.943 53.994 53.050 0.002 0.000 0.848 179 N CB -0.185 38.273 38.487 -0.049 0.000 1.021 179 N HN 0.060 nan 8.380 nan 0.000 0.422 180 L N 1.634 122.807 121.223 -0.083 0.000 1.976 180 L HA -0.304 3.990 4.340 -0.076 0.000 0.223 180 L C 2.291 179.000 176.870 -0.267 0.000 1.081 180 L CA 2.207 56.968 54.840 -0.132 0.000 0.784 180 L CB -0.750 41.285 42.059 -0.041 0.000 0.896 180 L HN 0.147 nan 8.230 nan 0.000 0.438 181 A N -1.293 121.339 122.820 -0.312 0.000 1.908 181 A HA -0.262 4.012 4.320 -0.076 0.000 0.218 181 A C 2.020 179.313 177.584 -0.485 0.000 1.181 181 A CA 2.104 53.797 52.037 -0.574 0.000 0.627 181 A CB -0.920 18.001 19.000 -0.132 0.000 0.818 181 A HN 0.629 nan 8.150 nan 0.000 0.445 182 D N -0.525 119.740 120.400 -0.224 0.000 2.084 182 D HA -0.048 4.546 4.640 -0.076 0.000 0.196 182 D C 2.206 178.413 176.300 -0.156 0.000 0.985 182 D CA 1.518 55.435 54.000 -0.137 0.000 0.826 182 D CB -0.898 39.905 40.800 0.005 0.000 0.978 182 D HN 0.376 nan 8.370 nan 0.000 0.456 183 G N -0.151 108.566 108.800 -0.139 0.000 2.513 183 G HA2 -0.326 3.588 3.960 -0.076 0.000 0.219 183 G HA3 -0.326 3.588 3.960 -0.076 0.000 0.219 183 G C 1.517 176.157 174.900 -0.434 0.000 1.160 183 G CA 0.929 45.809 45.100 -0.366 0.000 0.767 183 G HN 0.251 nan 8.290 nan 0.000 0.571 184 Y N 0.977 121.086 120.300 -0.319 0.000 2.128 184 Y HA -0.090 4.417 4.550 -0.071 0.000 0.284 184 Y C 2.960 178.761 175.900 -0.166 0.000 1.154 184 Y CA 1.833 59.820 58.100 -0.188 0.000 1.149 184 Y CB -0.242 37.867 38.460 -0.586 0.000 0.976 184 Y HN 0.148 nan 8.280 nan 0.000 0.505 185 K N -1.277 118.947 120.400 -0.295 0.000 2.097 185 K HA -0.215 4.060 4.320 -0.076 0.000 0.206 185 K C 1.989 178.525 176.600 -0.108 0.000 1.049 185 K CA 1.607 57.641 56.287 -0.421 0.000 0.933 185 K CB -0.356 31.733 32.500 -0.685 0.000 0.717 185 K HN 0.488 nan 8.250 nan 0.000 0.442 186 H N -0.293 118.629 119.070 -0.247 0.000 2.299 186 H HA -0.128 4.378 4.556 -0.084 0.000 0.302 186 H C 2.172 177.348 175.328 -0.254 0.000 1.078 186 H CA 1.565 57.487 56.048 -0.211 0.000 1.323 186 H CB 0.130 29.756 29.762 -0.226 0.000 1.381 186 H HN 0.015 nan 8.280 nan 0.000 0.498 187 M N 0.187 119.612 119.600 -0.292 0.000 2.149 187 M HA -0.187 4.247 4.480 -0.076 0.000 0.261 187 M C 2.521 178.545 176.300 -0.461 0.000 1.064 187 M CA 1.604 56.645 55.300 -0.431 0.000 1.102 187 M CB -0.613 31.555 32.600 -0.719 0.000 1.369 187 M HN 0.185 nan 8.290 nan 0.000 0.408 188 S N -0.368 115.100 115.700 -0.385 0.000 2.370 188 S HA -0.130 4.295 4.470 -0.076 0.000 0.226 188 S C 1.794 176.317 174.600 -0.128 0.000 1.033 188 S CA 1.674 59.655 58.200 -0.365 0.000 1.011 188 S CB -0.370 62.962 63.200 0.221 0.000 0.852 188 S HN 0.592 nan 8.310 nan 0.000 0.457 189 L N 0.928 122.154 121.223 0.005 0.000 2.068 189 L HA 0.078 4.373 4.340 -0.076 0.000 0.204 189 L C 2.944 179.811 176.870 -0.004 0.000 1.076 189 L CA 1.017 55.873 54.840 0.026 0.000 0.753 189 L CB -0.852 41.239 42.059 0.053 0.000 0.910 189 L HN 0.336 nan 8.230 nan 0.000 0.439 190 A N 0.716 123.549 122.820 0.022 0.000 1.903 190 A HA -0.235 4.039 4.320 -0.076 0.000 0.219 190 A C 2.318 179.869 177.584 -0.055 0.000 1.191 190 A CA 1.919 53.962 52.037 0.009 0.000 0.638 190 A CB -0.980 18.026 19.000 0.011 0.000 0.823 190 A HN 0.359 nan 8.150 nan 0.000 0.451 191 L N -0.280 120.869 121.223 -0.124 0.000 2.012 191 L HA -0.251 4.044 4.340 -0.076 0.000 0.210 191 L C 2.698 179.531 176.870 -0.062 0.000 1.073 191 L CA 1.752 56.525 54.840 -0.113 0.000 0.748 191 L CB -0.677 41.250 42.059 -0.219 0.000 0.891 191 L HN 0.620 nan 8.230 nan 0.000 0.431 192 N N 0.603 119.265 118.700 -0.063 0.000 2.104 192 N HA -0.220 4.474 4.740 -0.076 0.000 0.190 192 N C 1.983 177.484 175.510 -0.014 0.000 1.024 192 N CA 1.435 54.469 53.050 -0.027 0.000 0.853 192 N CB 0.036 38.512 38.487 -0.019 0.000 1.008 192 N HN 0.313 nan 8.380 nan 0.000 0.424 193 R N -0.086 120.405 120.500 -0.015 0.000 2.152 193 R HA -0.080 4.215 4.340 -0.076 0.000 0.232 193 R C 2.194 178.488 176.300 -0.011 0.000 1.117 193 R CA 1.683 57.777 56.100 -0.010 0.000 0.981 193 R CB -0.555 29.741 30.300 -0.005 0.000 0.870 193 R HN 0.472 nan 8.270 nan 0.000 0.451 194 T N -2.610 111.935 114.554 -0.015 0.000 2.977 194 T HA -0.027 4.278 4.350 -0.076 0.000 0.271 194 T C 1.582 176.282 174.700 0.000 0.000 1.105 194 T CA 1.075 63.168 62.100 -0.012 0.000 1.116 194 T CB -0.074 68.787 68.868 -0.011 0.000 0.878 194 T HN 0.456 nan 8.240 nan 0.000 0.509 195 G N 1.351 110.153 108.800 0.003 0.000 2.184 195 G HA2 -0.334 3.581 3.960 -0.076 0.000 0.264 195 G HA3 -0.334 3.581 3.960 -0.076 0.000 0.264 195 G C 0.137 175.049 174.900 0.020 0.000 0.975 195 G CA 0.332 45.438 45.100 0.010 0.000 0.642 195 G HN 0.918 nan 8.290 nan 0.000 0.536 196 R N 0.749 121.265 120.500 0.027 0.000 2.368 196 R HA 0.566 4.861 4.340 -0.076 0.000 0.302 196 R C 0.183 176.516 176.300 0.055 0.000 1.002 196 R CA -0.156 55.970 56.100 0.043 0.000 0.929 196 R CB 0.588 30.922 30.300 0.057 0.000 1.073 196 R HN 0.093 nan 8.270 nan 0.000 0.464 197 S N 4.707 120.446 115.700 0.065 0.000 2.509 197 S HA 0.187 4.612 4.470 -0.076 0.000 0.287 197 S C -0.173 174.500 174.600 0.122 0.000 1.248 197 S CA 0.115 58.368 58.200 0.088 0.000 1.089 197 S CB -0.054 63.202 63.200 0.094 0.000 0.900 197 S HN 0.429 nan 8.310 nan 0.000 0.496 198 I N 3.473 124.117 120.570 0.124 0.000 2.500 198 I HA 0.206 4.330 4.170 -0.076 0.000 0.286 198 I C -0.434 175.778 176.117 0.157 0.000 1.063 198 I CA -0.797 60.593 61.300 0.151 0.000 1.062 198 I CB 1.881 39.951 38.000 0.116 0.000 1.223 198 I HN 0.237 nan 8.210 nan 0.000 0.435 199 V N 6.100 126.119 119.914 0.174 0.000 2.540 199 V HA -0.100 3.975 4.120 -0.076 0.000 0.297 199 V C -0.546 175.635 176.094 0.144 0.000 1.024 199 V CA 0.373 62.736 62.300 0.105 0.000 1.105 199 V CB 0.050 31.870 31.823 -0.006 0.000 0.938 199 V HN 0.447 nan 8.190 nan 0.000 0.482 200 Y N 4.465 124.744 120.300 -0.035 0.000 2.356 200 Y HA 0.499 5.013 4.550 -0.060 0.000 0.334 200 Y C 0.266 176.160 175.900 -0.010 0.000 0.958 200 Y CA -0.664 57.444 58.100 0.013 0.000 1.196 200 Y CB 1.614 40.118 38.460 0.073 0.000 1.137 200 Y HN 0.569 nan 8.280 nan 0.000 0.485 201 S N 6.094 121.692 115.700 -0.169 0.000 2.498 201 S HA 0.591 5.015 4.470 -0.076 0.000 0.324 201 S C -1.275 173.275 174.600 -0.083 0.000 1.071 201 S CA -0.449 57.698 58.200 -0.088 0.000 1.113 201 S CB -0.480 62.799 63.200 0.132 0.000 0.976 201 S HN 0.710 nan 8.310 nan 0.000 0.462 202 c N 3.856 122.436 118.600 -0.033 0.000 2.298 202 c HA 0.434 4.958 4.570 -0.076 0.000 0.323 202 c C 1.498 175.642 174.090 0.090 0.000 1.284 202 c CA -0.826 55.502 56.329 -0.001 0.000 1.577 202 c CB 0.619 43.016 42.510 -0.187 0.000 2.249 202 c HN 0.864 nan 8.230 nan 0.000 0.497 203 S N 1.311 117.114 115.700 0.171 0.000 2.650 203 S HA -0.067 4.357 4.470 -0.076 0.000 0.219 203 S C 1.569 176.330 174.600 0.269 0.000 0.960 203 S CA -0.244 58.114 58.200 0.263 0.000 0.925 203 S CB -0.214 63.211 63.200 0.375 0.000 0.775 203 S HN 0.929 nan 8.310 nan 0.000 0.525 204 W N 4.068 125.078 121.300 -0.484 0.000 2.286 204 W HA -0.226 4.393 4.660 -0.069 0.000 0.341 204 W C -1.768 174.693 176.519 -0.097 0.000 1.359 204 W CA 1.913 58.936 57.345 -0.537 0.000 1.269 204 W CB -2.106 26.805 29.460 -0.915 0.000 1.123 204 W HN 0.262 nan 8.180 nan 0.000 0.467 205 P HA -0.091 nan 4.420 nan 0.000 0.218 205 P C 1.575 178.988 177.300 0.187 0.000 1.149 205 P CA 3.175 66.268 63.100 -0.012 0.000 0.817 205 P CB -0.561 31.085 31.700 -0.089 0.000 0.785 206 A N -1.193 121.745 122.820 0.196 0.000 1.930 206 A HA -0.175 4.100 4.320 -0.076 0.000 0.217 206 A C 1.835 179.441 177.584 0.038 0.000 1.175 206 A CA 1.203 53.283 52.037 0.072 0.000 0.627 206 A CB -1.786 17.182 19.000 -0.053 0.000 0.815 206 A HN 0.146 nan 8.150 nan 0.000 0.443 207 Y N -0.573 119.824 120.300 0.161 0.000 2.529 207 Y HA 0.094 4.601 4.550 -0.071 0.000 0.290 207 Y C 2.276 178.285 175.900 0.183 0.000 1.177 207 Y CA 0.613 58.806 58.100 0.154 0.000 1.305 207 Y CB -0.192 38.352 38.460 0.140 0.000 1.047 207 Y HN 0.241 nan 8.280 nan 0.000 0.522 208 M N -1.728 118.059 119.600 0.312 0.000 2.357 208 M HA -0.114 4.321 4.480 -0.076 0.000 0.266 208 M C 1.095 177.545 176.300 0.249 0.000 1.095 208 M CA 0.373 55.828 55.300 0.259 0.000 1.156 208 M CB -0.278 32.451 32.600 0.215 0.000 1.365 208 M HN 0.305 nan 8.290 nan 0.000 0.447 209 W N 5.126 126.487 121.300 0.101 0.000 2.274 209 W HA -0.018 4.596 4.660 -0.077 0.000 0.345 209 W C -2.009 174.503 176.519 -0.011 0.000 1.265 209 W CA -0.454 56.943 57.345 0.086 0.000 1.293 209 W CB 0.407 29.968 29.460 0.168 0.000 1.175 209 W HN 0.110 nan 8.180 nan 0.000 0.577 210 P HA 0.044 nan 4.420 nan 0.000 0.238 210 P C 0.931 177.605 177.300 -1.043 0.000 1.183 210 P CA 0.930 62.991 63.100 -1.732 0.000 0.813 210 P CB 0.074 30.580 31.700 -1.991 0.000 0.944 211 F N -0.331 119.458 119.950 -0.268 0.000 2.765 211 F HA 0.214 4.695 4.527 -0.077 0.000 0.302 211 F C 1.116 176.879 175.800 -0.062 0.000 1.111 211 F CA 0.103 58.012 58.000 -0.151 0.000 1.359 211 F CB 0.145 39.083 39.000 -0.103 0.000 1.097 211 F HN -0.217 nan 8.300 nan 0.000 0.577 212 Q N 2.420 122.276 119.800 0.094 0.000 2.456 212 Q HA 0.132 4.426 4.340 -0.076 0.000 0.252 212 Q C -0.492 175.569 176.000 0.102 0.000 1.042 212 Q CA -0.374 55.495 55.803 0.110 0.000 0.766 212 Q CB 1.335 30.153 28.738 0.134 0.000 1.196 212 Q HN 0.309 nan 8.270 nan 0.000 0.504 213 K N 2.159 122.609 120.400 0.084 0.000 2.315 213 K HA 0.170 4.444 4.320 -0.076 0.000 0.281 213 K C -2.365 174.248 176.600 0.020 0.000 1.086 213 K CA -1.270 55.071 56.287 0.089 0.000 1.042 213 K CB -0.604 31.941 32.500 0.075 0.000 0.949 213 K HN 0.116 nan 8.250 nan 0.000 0.450 214 P HA -0.002 nan 4.420 nan 0.000 0.268 214 P C -0.382 176.667 177.300 -0.418 0.000 1.205 214 P CA -0.340 62.571 63.100 -0.315 0.000 0.771 214 P CB 0.412 31.747 31.700 -0.609 0.000 0.858 215 N N 1.983 120.439 118.700 -0.407 0.000 2.415 215 N HA 0.028 4.722 4.740 -0.076 0.000 0.250 215 N C 0.262 175.453 175.510 -0.532 0.000 1.127 215 N CA 0.076 52.932 53.050 -0.324 0.000 0.945 215 N CB -0.172 38.208 38.487 -0.178 0.000 1.196 215 N HN 0.296 nan 8.380 nan 0.000 0.499 216 Y N 1.628 121.725 120.300 -0.338 0.000 2.373 216 Y HA -0.095 4.410 4.550 -0.075 0.000 0.293 216 Y C 2.317 177.966 175.900 -0.419 0.000 1.129 216 Y CA 0.944 58.755 58.100 -0.481 0.000 1.226 216 Y CB -0.026 38.228 38.460 -0.344 0.000 1.000 216 Y HN 0.426 nan 8.280 nan 0.000 0.549 217 T N -0.320 114.159 114.554 -0.125 0.000 2.684 217 T HA -0.237 4.068 4.350 -0.076 0.000 0.267 217 T C 1.816 176.438 174.700 -0.131 0.000 1.036 217 T CA 1.726 63.764 62.100 -0.103 0.000 1.148 217 T CB -0.161 68.675 68.868 -0.053 0.000 0.863 217 T HN 0.447 nan 8.240 nan 0.000 0.436 218 E N 0.218 120.325 120.200 -0.156 0.000 2.047 218 E HA -0.074 4.230 4.350 -0.076 0.000 0.191 218 E C 2.227 178.747 176.600 -0.133 0.000 0.987 218 E CA 0.850 57.219 56.400 -0.051 0.000 0.799 218 E CB -0.160 29.515 29.700 -0.042 0.000 0.752 218 E HN 0.468 nan 8.360 nan 0.000 0.449 219 I N 0.765 120.950 120.570 -0.641 0.000 2.208 219 I HA -0.284 3.841 4.170 -0.076 0.000 0.245 219 I C 2.870 178.719 176.117 -0.446 0.000 1.097 219 I CA 0.985 61.751 61.300 -0.890 0.000 1.363 219 I CB -0.313 36.833 38.000 -1.423 0.000 1.051 219 I HN 0.098 nan 8.210 nan 0.000 0.413 220 R N 0.648 120.844 120.500 -0.507 0.000 2.105 220 R HA -0.256 4.038 4.340 -0.076 0.000 0.239 220 R C 2.293 178.580 176.300 -0.022 0.000 1.135 220 R CA 1.845 57.796 56.100 -0.248 0.000 0.967 220 R CB -0.246 29.960 30.300 -0.156 0.000 0.861 220 R HN 0.453 nan 8.270 nan 0.000 0.442 221 Q N -1.056 118.710 119.800 -0.057 0.000 2.124 221 Q HA -0.178 4.116 4.340 -0.076 0.000 0.202 221 Q C 1.011 176.908 176.000 -0.172 0.000 0.977 221 Q CA 1.649 57.365 55.803 -0.145 0.000 0.850 221 Q CB 0.113 28.693 28.738 -0.263 0.000 0.901 221 Q HN 0.463 nan 8.270 nan 0.000 0.429 222 Y N -2.055 118.345 120.300 0.167 0.000 2.507 222 Y HA 0.179 4.680 4.550 -0.081 0.000 0.263 222 Y C 0.533 176.687 175.900 0.423 0.000 1.093 222 Y CA -0.561 57.717 58.100 0.297 0.000 1.285 222 Y CB 0.853 39.570 38.460 0.428 0.000 1.115 222 Y HN 0.034 nan 8.280 nan 0.000 0.533 223 c N 0.110 118.999 118.600 0.481 0.000 2.493 223 c HA 0.238 4.762 4.570 -0.076 0.000 0.326 223 c C 1.201 175.532 174.090 0.401 0.000 1.200 223 c CA -0.914 55.690 56.329 0.459 0.000 1.739 223 c CB 1.237 43.993 42.510 0.411 0.000 2.300 223 c HN 0.468 nan 8.230 nan 0.000 0.500 224 N N -0.235 118.594 118.700 0.215 0.000 2.251 224 N HA 0.027 4.721 4.740 -0.076 0.000 0.181 224 N C -0.206 175.299 175.510 -0.009 0.000 1.019 224 N CA 0.972 54.055 53.050 0.055 0.000 0.862 224 N CB 0.102 38.535 38.487 -0.090 0.000 0.992 224 N HN 0.874 nan 8.380 nan 0.000 0.429 225 H N -2.622 116.535 119.070 0.144 0.000 2.990 225 H HA 0.563 5.075 4.556 -0.073 0.000 0.343 225 H C -1.750 173.647 175.328 0.115 0.000 1.270 225 H CA -1.484 54.486 56.048 -0.130 0.000 1.118 225 H CB 0.378 30.098 29.762 -0.070 0.000 1.861 225 H HN 0.142 nan 8.280 nan 0.000 0.544 226 W N -0.428 121.042 121.300 0.284 0.000 3.259 226 W HA 0.630 5.242 4.660 -0.080 0.000 0.331 226 W C -1.220 175.393 176.519 0.158 0.000 1.144 226 W CA -1.224 56.218 57.345 0.161 0.000 1.227 226 W CB 1.218 30.737 29.460 0.098 0.000 1.371 226 W HN 0.364 nan 8.180 nan 0.000 0.491 227 R N 2.877 123.554 120.500 0.295 0.000 2.347 227 R HA 0.161 4.456 4.340 -0.076 0.000 0.304 227 R C 0.471 176.894 176.300 0.204 0.000 1.072 227 R CA -0.052 56.157 56.100 0.181 0.000 0.980 227 R CB 0.844 31.220 30.300 0.127 0.000 0.986 227 R HN 0.716 nan 8.270 nan 0.000 0.448 228 N N 1.414 120.187 118.700 0.121 0.000 2.439 228 N HA 0.035 4.729 4.740 -0.076 0.000 0.176 228 N C 0.085 175.407 175.510 -0.314 0.000 1.029 228 N CA 0.642 53.728 53.050 0.060 0.000 0.886 228 N CB 0.499 39.057 38.487 0.119 0.000 1.057 228 N HN 0.370 nan 8.380 nan 0.000 0.437 229 F N 0.414 119.971 119.950 -0.656 0.000 2.664 229 F HA 0.590 5.071 4.527 -0.076 0.000 0.329 229 F C -0.400 175.092 175.800 -0.514 0.000 1.090 229 F CA -1.205 56.226 58.000 -0.949 0.000 0.978 229 F CB 1.313 39.444 39.000 -1.448 0.000 1.378 229 F HN -0.124 nan 8.300 nan 0.000 0.495 230 A N 2.253 124.215 122.820 -1.430 0.000 2.615 230 A HA 0.017 4.292 4.320 -0.076 0.000 0.230 230 A C -0.701 176.574 177.584 -0.516 0.000 1.062 230 A CA 0.032 51.493 52.037 -0.960 0.000 0.758 230 A CB -0.283 18.016 19.000 -1.168 0.000 0.995 230 A HN 0.666 nan 8.150 nan 0.000 0.511 231 D N 0.290 120.511 120.400 -0.299 0.000 2.493 231 D HA 0.193 4.787 4.640 -0.076 0.000 0.240 231 D C 0.435 176.688 176.300 -0.078 0.000 1.142 231 D CA 0.463 54.392 54.000 -0.118 0.000 0.872 231 D CB 0.279 41.062 40.800 -0.028 0.000 1.173 231 D HN 0.476 nan 8.370 nan 0.000 0.467 232 I N 1.908 122.480 120.570 0.002 0.000 2.882 232 I HA 0.060 4.185 4.170 -0.076 0.000 0.286 232 I C 0.337 176.474 176.117 0.033 0.000 1.139 232 I CA 0.175 61.495 61.300 0.033 0.000 1.379 232 I CB 0.560 38.610 38.000 0.083 0.000 1.410 232 I HN 0.482 nan 8.210 nan 0.000 0.594 233 D N 3.030 123.441 120.400 0.018 0.000 2.812 233 D HA 0.161 4.755 4.640 -0.076 0.000 0.318 233 D C -1.030 175.274 176.300 0.008 0.000 1.234 233 D CA -0.533 53.475 54.000 0.013 0.000 0.989 233 D CB 0.266 41.072 40.800 0.009 0.000 1.442 233 D HN 0.269 nan 8.370 nan 0.000 0.537 234 D N -0.334 120.074 120.400 0.013 0.000 2.801 234 D HA 0.264 4.858 4.640 -0.076 0.000 0.232 234 D C -0.779 175.551 176.300 0.051 0.000 1.128 234 D CA 0.145 54.163 54.000 0.030 0.000 1.003 234 D CB -0.802 40.036 40.800 0.064 0.000 1.110 234 D HN 0.460 nan 8.370 nan 0.000 0.477 235 S N -0.328 115.406 115.700 0.056 0.000 2.556 235 S HA 0.190 4.614 4.470 -0.076 0.000 0.271 235 S C 0.702 175.395 174.600 0.155 0.000 1.135 235 S CA -1.047 57.211 58.200 0.097 0.000 0.858 235 S CB 0.805 64.045 63.200 0.066 0.000 1.114 235 S HN 0.374 nan 8.310 nan 0.000 0.468 236 W N 3.326 124.617 121.300 -0.015 0.000 2.388 236 W HA -0.119 4.495 4.660 -0.076 0.000 0.294 236 W C 1.672 178.197 176.519 0.010 0.000 1.212 236 W CA 1.543 58.879 57.345 -0.015 0.000 1.271 236 W CB -0.121 29.329 29.460 -0.017 0.000 1.126 236 W HN 1.012 nan 8.180 nan 0.000 0.535 237 K N 1.173 121.545 120.400 -0.047 0.000 2.034 237 K HA -0.320 3.955 4.320 -0.076 0.000 0.214 237 K C 2.357 178.868 176.600 -0.148 0.000 1.051 237 K CA 2.915 59.111 56.287 -0.151 0.000 0.931 237 K CB -0.897 31.584 32.500 -0.032 0.000 0.715 237 K HN 0.063 nan 8.250 nan 0.000 0.446 238 S N 0.472 116.138 115.700 -0.057 0.000 2.356 238 S HA -0.141 4.284 4.470 -0.076 0.000 0.223 238 S C 2.060 176.656 174.600 -0.007 0.000 1.032 238 S CA 1.300 59.487 58.200 -0.022 0.000 1.005 238 S CB -0.477 62.723 63.200 -0.000 0.000 0.867 238 S HN 0.378 nan 8.310 nan 0.000 0.449 239 I N 1.905 122.458 120.570 -0.028 0.000 2.113 239 I HA -0.220 3.905 4.170 -0.076 0.000 0.242 239 I C 2.625 178.688 176.117 -0.090 0.000 1.064 239 I CA 1.814 63.120 61.300 0.010 0.000 1.320 239 I CB -1.382 36.627 38.000 0.015 0.000 1.028 239 I HN 0.432 nan 8.210 nan 0.000 0.406 240 K N 0.555 120.704 120.400 -0.419 0.000 2.032 240 K HA -0.190 4.084 4.320 -0.076 0.000 0.209 240 K C 2.374 178.893 176.600 -0.135 0.000 1.048 240 K CA 1.859 57.885 56.287 -0.436 0.000 0.927 240 K CB -0.281 31.799 32.500 -0.699 0.000 0.712 240 K HN 0.225 nan 8.250 nan 0.000 0.441 241 S N 1.109 116.769 115.700 -0.066 0.000 2.365 241 S HA -0.191 4.233 4.470 -0.076 0.000 0.225 241 S C 1.958 176.675 174.600 0.194 0.000 1.039 241 S CA 1.353 59.610 58.200 0.095 0.000 1.033 241 S CB -0.271 63.017 63.200 0.147 0.000 0.887 241 S HN 0.224 nan 8.310 nan 0.000 0.447 242 I N 0.991 121.693 120.570 0.220 0.000 2.202 242 I HA -0.154 3.970 4.170 -0.076 0.000 0.242 242 I C 2.381 178.594 176.117 0.161 0.000 1.091 242 I CA 1.128 62.576 61.300 0.246 0.000 1.368 242 I CB -0.352 37.819 38.000 0.285 0.000 1.058 242 I HN 0.310 nan 8.210 nan 0.000 0.410 243 L N 0.270 121.571 121.223 0.129 0.000 2.012 243 L HA -0.274 4.021 4.340 -0.076 0.000 0.210 243 L C 2.199 179.228 176.870 0.266 0.000 1.073 243 L CA 1.406 56.340 54.840 0.157 0.000 0.748 243 L CB -0.741 41.348 42.059 0.051 0.000 0.891 243 L HN 0.303 nan 8.230 nan 0.000 0.431 244 D N -1.092 119.400 120.400 0.153 0.000 2.117 244 D HA -0.227 4.368 4.640 -0.076 0.000 0.198 244 D C 1.710 178.043 176.300 0.055 0.000 0.982 244 D CA 1.085 55.154 54.000 0.116 0.000 0.828 244 D CB -0.319 40.509 40.800 0.046 0.000 0.967 244 D HN 0.412 nan 8.370 nan 0.000 0.464 245 W N 1.811 122.956 121.300 -0.258 0.000 2.338 245 W HA -0.225 4.390 4.660 -0.076 0.000 0.304 245 W C 2.170 178.516 176.519 -0.288 0.000 1.212 245 W CA 2.248 59.284 57.345 -0.516 0.000 1.264 245 W CB -0.342 28.312 29.460 -1.343 0.000 1.142 245 W HN -0.138 nan 8.180 nan 0.000 0.512 246 T N 0.004 114.650 114.554 0.152 0.000 2.643 246 T HA -0.282 4.023 4.350 -0.076 0.000 0.264 246 T C 2.028 176.676 174.700 -0.086 0.000 1.045 246 T CA 2.619 64.775 62.100 0.093 0.000 1.155 246 T CB -1.083 67.930 68.868 0.242 0.000 0.863 246 T HN 0.340 nan 8.240 nan 0.000 0.420 247 S N 1.714 117.415 115.700 0.001 0.000 2.356 247 S HA -0.143 4.281 4.470 -0.076 0.000 0.223 247 S C 1.868 176.356 174.600 -0.186 0.000 1.032 247 S CA 1.065 59.147 58.200 -0.197 0.000 1.005 247 S CB -1.164 61.895 63.200 -0.236 0.000 0.867 247 S HN 0.422 nan 8.310 nan 0.000 0.449 248 F N 3.301 123.085 119.950 -0.277 0.000 2.120 248 F HA -0.058 4.423 4.527 -0.077 0.000 0.300 248 F C 1.814 177.393 175.800 -0.369 0.000 1.095 248 F CA 1.666 59.489 58.000 -0.295 0.000 1.249 248 F CB -0.332 38.488 39.000 -0.299 0.000 0.995 248 F HN 0.209 nan 8.300 nan 0.000 0.480 249 N N 0.674 119.133 118.700 -0.402 0.000 2.295 249 N HA -0.033 4.662 4.740 -0.076 0.000 0.221 249 N C 1.548 176.824 175.510 -0.390 0.000 1.129 249 N CA 0.441 53.188 53.050 -0.505 0.000 0.836 249 N CB 0.021 37.915 38.487 -0.988 0.000 1.040 249 N HN 0.662 nan 8.380 nan 0.000 0.494 250 Q N 0.619 120.224 119.800 -0.325 0.000 2.016 250 Q HA -0.150 4.144 4.340 -0.076 0.000 0.200 250 Q C 1.473 177.346 176.000 -0.211 0.000 0.978 250 Q CA 1.212 56.871 55.803 -0.240 0.000 0.833 250 Q CB -0.290 28.316 28.738 -0.221 0.000 0.895 250 Q HN -0.030 nan 8.270 nan 0.000 0.427 251 E N 1.108 121.173 120.200 -0.226 0.000 2.114 251 E HA -0.224 4.081 4.350 -0.076 0.000 0.199 251 E C 2.090 178.594 176.600 -0.161 0.000 1.008 251 E CA 1.668 57.954 56.400 -0.190 0.000 0.810 251 E CB -0.161 29.425 29.700 -0.190 0.000 0.739 251 E HN 0.359 nan 8.360 nan 0.000 0.456 252 R N -0.016 120.382 120.500 -0.170 0.000 2.148 252 R HA -0.082 4.213 4.340 -0.076 0.000 0.227 252 R C 2.015 178.182 176.300 -0.221 0.000 1.103 252 R CA 1.611 57.630 56.100 -0.135 0.000 0.983 252 R CB -0.102 30.147 30.300 -0.086 0.000 0.874 252 R HN 0.504 nan 8.270 nan 0.000 0.451 253 I N -5.127 115.287 120.570 -0.259 0.000 4.624 253 I HA 0.104 4.228 4.170 -0.076 0.000 0.327 253 I C 1.395 177.425 176.117 -0.146 0.000 1.295 253 I CA -0.119 60.975 61.300 -0.343 0.000 1.267 253 I CB 0.206 37.997 38.000 -0.348 0.000 1.249 253 I HN -0.283 nan 8.210 nan 0.000 0.440 254 V N 2.229 122.087 119.914 -0.092 0.000 2.343 254 V HA -0.209 3.865 4.120 -0.076 0.000 0.247 254 V C 1.986 178.085 176.094 0.008 0.000 1.051 254 V CA 2.423 64.717 62.300 -0.010 0.000 1.036 254 V CB -0.726 31.104 31.823 0.012 0.000 0.654 254 V HN 0.430 nan 8.190 nan 0.000 0.451 255 D N -0.531 119.852 120.400 -0.029 0.000 2.317 255 D HA -0.062 4.532 4.640 -0.076 0.000 0.211 255 D C 1.972 178.269 176.300 -0.004 0.000 0.966 255 D CA 0.980 54.971 54.000 -0.015 0.000 0.876 255 D CB 0.250 41.028 40.800 -0.037 0.000 0.927 255 D HN 0.388 nan 8.370 nan 0.000 0.519 256 V N 0.224 120.138 119.914 -0.000 0.000 2.719 256 V HA 0.123 4.197 4.120 -0.076 0.000 0.252 256 V C 0.851 177.008 176.094 0.106 0.000 1.065 256 V CA 0.772 63.097 62.300 0.043 0.000 1.086 256 V CB -0.332 31.513 31.823 0.036 0.000 0.700 256 V HN 0.078 nan 8.190 nan 0.000 0.467 257 A N -0.232 122.650 122.820 0.103 0.000 2.388 257 A HA 0.699 4.974 4.320 -0.076 0.000 0.257 257 A C 0.492 178.016 177.584 -0.101 0.000 1.095 257 A CA 0.585 52.654 52.037 0.054 0.000 0.791 257 A CB -0.023 19.059 19.000 0.137 0.000 1.029 257 A HN 1.234 nan 8.150 nan 0.000 0.489 258 G N 0.951 109.460 108.800 -0.485 0.000 2.342 258 G HA2 0.510 4.425 3.960 -0.076 0.000 0.297 258 G HA3 0.510 4.425 3.960 -0.076 0.000 0.297 258 G C -3.502 170.662 174.900 -1.227 0.000 1.313 258 G CA -0.816 43.932 45.100 -0.586 0.000 0.830 258 G HN 0.449 nan 8.290 nan 0.000 0.506 259 P HA 0.256 nan 4.420 nan 0.000 0.261 259 P C 1.077 178.140 177.300 -0.395 0.000 1.173 259 P CA 2.336 65.240 63.100 -0.326 0.000 0.760 259 P CB 0.749 32.431 31.700 -0.029 0.000 0.783 260 G N 2.219 110.842 108.800 -0.296 0.000 2.205 260 G HA2 -0.125 3.790 3.960 -0.076 0.000 0.261 260 G HA3 -0.125 3.790 3.960 -0.076 0.000 0.261 260 G C 0.397 175.131 174.900 -0.276 0.000 0.980 260 G CA -0.178 44.820 45.100 -0.169 0.000 0.632 260 G HN 0.951 nan 8.290 nan 0.000 0.533 261 G N -0.880 107.487 108.800 -0.722 0.000 2.513 261 G HA2 0.525 4.439 3.960 -0.076 0.000 0.282 261 G HA3 0.525 4.439 3.960 -0.076 0.000 0.282 261 G C -0.798 173.558 174.900 -0.907 0.000 1.397 261 G CA -0.473 44.371 45.100 -0.425 0.000 1.291 261 G HN 0.496 nan 8.290 nan 0.000 0.596 262 W N 1.104 122.021 121.300 -0.639 0.000 2.781 262 W HA 0.481 5.095 4.660 -0.078 0.000 0.345 262 W C 0.005 175.752 176.519 -1.286 0.000 1.085 262 W CA -1.181 55.759 57.345 -0.674 0.000 1.198 262 W CB 1.580 30.848 29.460 -0.320 0.000 1.423 262 W HN 0.233 nan 8.180 nan 0.000 0.532 263 N N 2.210 120.628 118.700 -0.470 0.000 2.475 263 N HA 0.006 4.701 4.740 -0.076 0.000 0.267 263 N C -1.092 174.262 175.510 -0.260 0.000 1.169 263 N CA 0.303 53.116 53.050 -0.396 0.000 0.947 263 N CB 0.852 39.320 38.487 -0.033 0.000 1.061 263 N HN 0.388 nan 8.380 nan 0.000 0.466 264 D N 2.579 122.854 120.400 -0.208 0.000 2.454 264 D HA 0.230 4.824 4.640 -0.076 0.000 0.225 264 D C -1.946 174.323 176.300 -0.052 0.000 1.081 264 D CA -1.971 51.966 54.000 -0.105 0.000 0.864 264 D CB 1.322 42.107 40.800 -0.025 0.000 1.040 264 D HN 0.269 nan 8.370 nan 0.000 0.517 265 P HA 0.170 nan 4.420 nan 0.000 0.256 265 P C -0.461 176.938 177.300 0.166 0.000 1.384 265 P CA -0.108 62.922 63.100 -0.117 0.000 0.879 265 P CB 0.318 31.680 31.700 -0.563 0.000 1.403 266 D N -1.046 119.478 120.400 0.207 0.000 10.332 266 D HA -0.122 4.473 4.640 -0.076 0.000 0.355 266 D C -0.090 176.445 176.300 0.391 0.000 3.041 266 D CA 0.131 54.286 54.000 0.258 0.000 2.465 266 D CB -0.803 40.104 40.800 0.178 0.000 1.204 266 D HN -0.067 nan 8.370 nan 0.000 1.002 267 M N 0.586 120.321 119.600 0.224 0.000 2.252 267 M HA 0.095 4.529 4.480 -0.076 0.000 0.329 267 M C 0.337 176.632 176.300 -0.009 0.000 1.101 267 M CA 0.414 55.800 55.300 0.144 0.000 1.117 267 M CB 0.158 32.788 32.600 0.050 0.000 1.563 267 M HN 0.186 nan 8.290 nan 0.000 0.445 268 L N 3.083 124.244 121.223 -0.103 0.000 2.410 268 L HA 0.097 4.391 4.340 -0.076 0.000 0.273 268 L C 0.868 177.612 176.870 -0.211 0.000 1.152 268 L CA -0.507 54.153 54.840 -0.300 0.000 0.855 268 L CB 0.409 42.334 42.059 -0.223 0.000 1.129 268 L HN 0.702 nan 8.230 nan 0.000 0.463 269 V N 0.955 120.724 119.914 -0.241 0.000 3.427 269 V HA 0.260 4.335 4.120 -0.076 0.000 0.305 269 V C 0.826 176.827 176.094 -0.155 0.000 1.412 269 V CA -0.367 61.835 62.300 -0.164 0.000 1.086 269 V CB -0.394 31.357 31.823 -0.120 0.000 0.964 269 V HN 0.527 nan 8.190 nan 0.000 0.439 270 I N 3.099 123.563 120.570 -0.178 0.000 2.845 270 I HA 0.354 4.478 4.170 -0.076 0.000 0.296 270 I C 1.553 177.615 176.117 -0.091 0.000 1.216 270 I CA 2.105 63.324 61.300 -0.136 0.000 1.438 270 I CB 0.210 38.127 38.000 -0.137 0.000 1.342 270 I HN 0.548 nan 8.210 nan 0.000 0.577 271 G N 3.603 112.364 108.800 -0.065 0.000 2.141 271 G HA2 -0.226 3.689 3.960 -0.076 0.000 0.231 271 G HA3 -0.226 3.689 3.960 -0.076 0.000 0.231 271 G C 0.422 175.194 174.900 -0.214 0.000 0.984 271 G CA 0.013 45.073 45.100 -0.067 0.000 0.660 271 G HN 0.613 nan 8.290 nan 0.000 0.525 272 N N -0.669 117.864 118.700 -0.278 0.000 1.931 272 N HA 0.609 5.303 4.740 -0.076 0.000 0.220 272 N C 1.167 176.189 175.510 -0.814 0.000 1.173 272 N CA 0.979 53.687 53.050 -0.569 0.000 1.066 272 N CB -0.107 38.221 38.487 -0.266 0.000 1.410 272 N HN 0.206 nan 8.380 nan 0.000 0.465 273 F N -1.123 118.803 119.950 -0.039 0.000 2.675 273 F HA 0.375 4.856 4.527 -0.077 0.000 0.315 273 F C 1.874 177.663 175.800 -0.019 0.000 0.888 273 F CA -0.188 57.792 58.000 -0.032 0.000 1.100 273 F CB -0.049 38.920 39.000 -0.051 0.000 0.908 273 F HN 0.293 nan 8.300 nan 0.000 0.657 274 G N 1.019 109.914 108.800 0.159 0.000 3.088 274 G HA2 0.340 4.254 3.960 -0.076 0.000 0.217 274 G HA3 0.340 4.254 3.960 -0.076 0.000 0.217 274 G C 0.194 175.137 174.900 0.073 0.000 1.159 274 G CA 0.145 45.309 45.100 0.106 0.000 0.760 274 G HN 0.029 nan 8.290 nan 0.000 0.550 275 L N 1.838 123.085 121.223 0.040 0.000 2.341 275 L HA 0.416 4.711 4.340 -0.076 0.000 0.278 275 L C 0.657 177.521 176.870 -0.011 0.000 1.005 275 L CA -0.855 53.989 54.840 0.008 0.000 0.818 275 L CB 2.065 44.108 42.059 -0.026 0.000 1.259 275 L HN 0.147 nan 8.230 nan 0.000 0.418 276 S N 1.801 117.467 115.700 -0.056 0.000 2.589 276 S HA 0.008 4.432 4.470 -0.076 0.000 0.265 276 S C 0.992 175.587 174.600 -0.009 0.000 1.342 276 S CA -0.485 57.695 58.200 -0.034 0.000 1.005 276 S CB 0.786 63.923 63.200 -0.106 0.000 0.909 276 S HN 0.872 nan 8.310 nan 0.000 0.555 277 W N 2.490 123.723 121.300 -0.110 0.000 2.335 277 W HA -0.211 4.404 4.660 -0.076 0.000 0.311 277 W C 1.550 177.997 176.519 -0.120 0.000 1.213 277 W CA 1.832 59.119 57.345 -0.098 0.000 1.274 277 W CB -0.724 28.691 29.460 -0.075 0.000 1.148 277 W HN 0.764 nan 8.180 nan 0.000 0.498 278 N N 0.642 119.227 118.700 -0.192 0.000 2.149 278 N HA -0.244 4.451 4.740 -0.076 0.000 0.188 278 N C 1.652 176.903 175.510 -0.431 0.000 1.019 278 N CA 2.124 54.981 53.050 -0.321 0.000 0.857 278 N CB -0.725 37.633 38.487 -0.215 0.000 0.997 278 N HN 0.476 nan 8.380 nan 0.000 0.426 279 Q N 0.900 120.432 119.800 -0.447 0.000 2.079 279 Q HA -0.093 4.202 4.340 -0.076 0.000 0.200 279 Q C 2.121 177.947 176.000 -0.290 0.000 0.974 279 Q CA 1.082 56.621 55.803 -0.440 0.000 0.840 279 Q CB -0.076 28.417 28.738 -0.409 0.000 0.898 279 Q HN 0.447 nan 8.270 nan 0.000 0.430 280 Q N -0.148 119.434 119.800 -0.363 0.000 2.061 280 Q HA -0.180 4.114 4.340 -0.076 0.000 0.204 280 Q C 2.242 177.946 176.000 -0.493 0.000 0.984 280 Q CA 1.721 57.272 55.803 -0.419 0.000 0.846 280 Q CB -0.214 28.231 28.738 -0.490 0.000 0.902 280 Q HN 0.217 nan 8.270 nan 0.000 0.421 281 V N 0.605 120.118 119.914 -0.669 0.000 2.287 281 V HA -0.314 3.761 4.120 -0.076 0.000 0.248 281 V C 2.234 178.157 176.094 -0.285 0.000 1.053 281 V CA 2.290 64.280 62.300 -0.517 0.000 1.027 281 V CB -0.966 30.538 31.823 -0.531 0.000 0.646 281 V HN 0.472 nan 8.190 nan 0.000 0.447 282 T N -0.897 113.517 114.554 -0.234 0.000 2.699 282 T HA -0.328 3.976 4.350 -0.076 0.000 0.268 282 T C 1.896 176.555 174.700 -0.069 0.000 1.036 282 T CA 2.104 64.142 62.100 -0.103 0.000 1.147 282 T CB -0.250 68.625 68.868 0.010 0.000 0.862 282 T HN 0.552 nan 8.240 nan 0.000 0.446 283 Q N -0.234 119.481 119.800 -0.143 0.000 2.020 283 Q HA -0.129 4.166 4.340 -0.076 0.000 0.202 283 Q C 2.366 178.251 176.000 -0.192 0.000 0.982 283 Q CA 1.445 57.081 55.803 -0.277 0.000 0.838 283 Q CB -0.192 28.206 28.738 -0.567 0.000 0.899 283 Q HN 0.342 nan 8.270 nan 0.000 0.423 284 M N 0.542 120.020 119.600 -0.204 0.000 2.073 284 M HA -0.203 4.231 4.480 -0.076 0.000 0.258 284 M C 1.970 178.261 176.300 -0.015 0.000 1.070 284 M CA 2.133 57.371 55.300 -0.104 0.000 1.103 284 M CB -0.780 31.746 32.600 -0.123 0.000 1.321 284 M HN 0.301 nan 8.290 nan 0.000 0.405 285 A N -0.027 122.763 122.820 -0.050 0.000 1.859 285 A HA -0.187 4.088 4.320 -0.076 0.000 0.217 285 A C 2.113 179.694 177.584 -0.005 0.000 1.198 285 A CA 1.959 53.974 52.037 -0.036 0.000 0.629 285 A CB -1.189 17.768 19.000 -0.073 0.000 0.830 285 A HN 0.537 nan 8.150 nan 0.000 0.446 286 L N -1.884 119.348 121.223 0.015 0.000 2.156 286 L HA -0.130 4.165 4.340 -0.076 0.000 0.208 286 L C 2.469 179.396 176.870 0.094 0.000 1.095 286 L CA 1.138 55.951 54.840 -0.046 0.000 0.770 286 L CB -1.350 40.606 42.059 -0.171 0.000 0.914 286 L HN 0.663 nan 8.230 nan 0.000 0.439 287 W N -0.036 121.181 121.300 -0.138 0.000 2.392 287 W HA -0.185 4.428 4.660 -0.077 0.000 0.279 287 W C 2.388 178.842 176.519 -0.109 0.000 1.225 287 W CA 0.772 58.054 57.345 -0.105 0.000 1.233 287 W CB 0.070 29.477 29.460 -0.088 0.000 1.122 287 W HN 0.197 nan 8.180 nan 0.000 0.561 288 A N 0.342 123.220 122.820 0.097 0.000 1.872 288 A HA -0.160 4.115 4.320 -0.076 0.000 0.214 288 A C 1.790 179.361 177.584 -0.022 0.000 1.187 288 A CA 1.151 53.191 52.037 0.004 0.000 0.614 288 A CB -0.966 18.035 19.000 0.002 0.000 0.826 288 A HN 0.058 nan 8.150 nan 0.000 0.442 289 I N -0.233 120.334 120.570 -0.005 0.000 2.248 289 I HA -0.259 3.865 4.170 -0.076 0.000 0.248 289 I C 2.207 178.343 176.117 0.031 0.000 1.107 289 I CA 1.664 62.976 61.300 0.020 0.000 1.373 289 I CB -0.899 37.131 38.000 0.050 0.000 1.055 289 I HN 0.388 nan 8.210 nan 0.000 0.418 290 M N -0.068 119.519 119.600 -0.021 0.000 2.561 290 M HA 0.153 4.587 4.480 -0.076 0.000 0.238 290 M C 1.029 177.285 176.300 -0.075 0.000 1.131 290 M CA 0.293 55.571 55.300 -0.037 0.000 1.046 290 M CB -0.031 32.459 32.600 -0.184 0.000 1.532 290 M HN 0.278 nan 8.290 nan 0.000 0.497 291 A N 1.157 123.917 122.820 -0.100 0.000 2.704 291 A HA -0.110 4.164 4.320 -0.076 0.000 0.299 291 A C 0.534 177.932 177.584 -0.310 0.000 1.507 291 A CA 0.612 52.528 52.037 -0.201 0.000 0.776 291 A CB -2.114 16.841 19.000 -0.075 0.000 1.027 291 A HN 0.649 nan 8.150 nan 0.000 0.475 292 A N -0.205 122.444 122.820 -0.285 0.000 2.322 292 A HA 0.680 4.954 4.320 -0.076 0.000 0.269 292 A C -1.656 175.727 177.584 -0.336 0.000 1.094 292 A CA -1.274 50.575 52.037 -0.313 0.000 0.807 292 A CB 0.046 18.786 19.000 -0.433 0.000 1.047 292 A HN 0.387 nan 8.150 nan 0.000 0.487 293 P HA 0.209 nan 4.420 nan 0.000 0.268 293 P C -0.971 176.170 177.300 -0.265 0.000 1.208 293 P CA 0.296 63.126 63.100 -0.450 0.000 0.777 293 P CB 0.297 31.703 31.700 -0.490 0.000 0.875 294 L N 2.815 123.792 121.223 -0.411 0.000 2.356 294 L HA 0.410 4.705 4.340 -0.076 0.000 0.264 294 L C -0.520 176.221 176.870 -0.216 0.000 1.029 294 L CA -0.229 54.518 54.840 -0.155 0.000 0.897 294 L CB -0.184 41.821 42.059 -0.091 0.000 1.256 294 L HN 0.274 nan 8.230 nan 0.000 0.444 295 F N 2.643 122.661 119.950 0.113 0.000 2.332 295 F HA 0.454 4.936 4.527 -0.075 0.000 0.368 295 F C 0.637 176.439 175.800 0.004 0.000 1.110 295 F CA -0.618 57.439 58.000 0.095 0.000 1.087 295 F CB 1.208 40.234 39.000 0.042 0.000 1.235 295 F HN 0.322 nan 8.300 nan 0.000 0.470 296 M N 2.289 121.965 119.600 0.126 0.000 2.245 296 M HA 0.144 4.578 4.480 -0.076 0.000 0.344 296 M C 0.282 176.374 176.300 -0.347 0.000 1.170 296 M CA 0.338 55.575 55.300 -0.104 0.000 1.135 296 M CB 0.803 33.282 32.600 -0.201 0.000 1.574 296 M HN 0.441 nan 8.290 nan 0.000 0.452 297 S N 3.318 118.823 115.700 -0.325 0.000 2.733 297 S HA 0.607 5.031 4.470 -0.076 0.000 0.307 297 S C -1.187 173.257 174.600 -0.259 0.000 1.127 297 S CA -0.734 57.196 58.200 -0.450 0.000 1.097 297 S CB 0.098 63.139 63.200 -0.265 0.000 1.003 297 S HN 0.882 nan 8.310 nan 0.000 0.477 298 N N 2.038 120.655 118.700 -0.138 0.000 3.339 298 N HA 0.295 4.989 4.740 -0.076 0.000 0.275 298 N C -2.216 173.510 175.510 0.360 0.000 1.514 298 N CA -0.767 52.301 53.050 0.030 0.000 0.879 298 N CB 0.389 38.858 38.487 -0.030 0.000 1.557 298 N HN 0.228 nan 8.380 nan 0.000 0.524 299 D N 0.294 120.820 120.400 0.210 0.000 2.443 299 D HA 0.318 4.913 4.640 -0.076 0.000 0.221 299 D C 0.682 177.089 176.300 0.177 0.000 1.097 299 D CA -0.404 53.803 54.000 0.345 0.000 0.865 299 D CB 0.574 41.551 40.800 0.295 0.000 1.034 299 D HN 0.602 nan 8.370 nan 0.000 0.511 300 L N 3.096 124.366 121.223 0.079 0.000 2.362 300 L HA -0.058 4.236 4.340 -0.076 0.000 0.219 300 L C 2.204 179.045 176.870 -0.048 0.000 1.134 300 L CA 0.622 55.414 54.840 -0.080 0.000 0.807 300 L CB -0.002 41.851 42.059 -0.343 0.000 0.927 300 L HN 0.250 nan 8.230 nan 0.000 0.447 301 R N -1.077 119.364 120.500 -0.099 0.000 2.119 301 R HA 0.015 4.310 4.340 -0.076 0.000 0.222 301 R C 0.220 176.177 176.300 -0.571 0.000 1.088 301 R CA 0.719 56.616 56.100 -0.339 0.000 0.984 301 R CB 0.115 30.174 30.300 -0.402 0.000 0.884 301 R HN 0.396 nan 8.270 nan 0.000 0.447 302 H N -0.459 118.643 119.070 0.053 0.000 2.569 302 H HA 0.299 4.809 4.556 -0.076 0.000 0.247 302 H C -1.137 174.199 175.328 0.014 0.000 1.346 302 H CA -0.376 55.692 56.048 0.033 0.000 1.502 302 H CB 0.560 30.340 29.762 0.030 0.000 1.512 302 H HN 0.064 nan 8.280 nan 0.000 0.502 303 I N 2.103 122.733 120.570 0.100 0.000 2.499 303 I HA 0.199 4.323 4.170 -0.076 0.000 0.288 303 I C 0.186 176.352 176.117 0.083 0.000 1.048 303 I CA -0.605 60.749 61.300 0.090 0.000 1.062 303 I CB 1.526 39.611 38.000 0.141 0.000 1.238 303 I HN 0.377 nan 8.210 nan 0.000 0.426 304 S N 7.137 122.869 115.700 0.052 0.000 2.560 304 S HA 0.252 4.677 4.470 -0.076 0.000 0.284 304 S C -1.801 172.820 174.600 0.035 0.000 1.327 304 S CA -0.583 57.633 58.200 0.027 0.000 1.055 304 S CB 0.883 64.084 63.200 0.002 0.000 0.868 304 S HN 0.562 nan 8.310 nan 0.000 0.506 305 P HA -0.171 nan 4.420 nan 0.000 0.217 305 P C 1.543 178.832 177.300 -0.018 0.000 1.151 305 P CA 1.425 64.513 63.100 -0.020 0.000 0.849 305 P CB 0.028 31.699 31.700 -0.048 0.000 0.787 306 Q N -0.940 118.825 119.800 -0.058 0.000 2.020 306 Q HA -0.148 4.146 4.340 -0.076 0.000 0.202 306 Q C 2.279 178.406 176.000 0.213 0.000 0.982 306 Q CA 2.101 57.861 55.803 -0.072 0.000 0.838 306 Q CB -0.911 27.564 28.738 -0.438 0.000 0.899 306 Q HN 0.134 nan 8.270 nan 0.000 0.423 307 A N 1.072 124.042 122.820 0.251 0.000 1.865 307 A HA -0.300 3.975 4.320 -0.076 0.000 0.217 307 A C 1.984 179.720 177.584 0.254 0.000 1.191 307 A CA 1.958 54.178 52.037 0.304 0.000 0.623 307 A CB -0.707 18.414 19.000 0.202 0.000 0.826 307 A HN 0.329 nan 8.150 nan 0.000 0.444 308 K N -0.391 120.134 120.400 0.208 0.000 2.074 308 K HA -0.188 4.086 4.320 -0.076 0.000 0.209 308 K C 2.131 178.728 176.600 -0.004 0.000 1.048 308 K CA 1.550 57.907 56.287 0.117 0.000 0.926 308 K CB -0.371 32.122 32.500 -0.011 0.000 0.713 308 K HN 0.392 nan 8.250 nan 0.000 0.444 309 A N 1.133 123.979 122.820 0.042 0.000 1.902 309 A HA -0.143 4.131 4.320 -0.076 0.000 0.217 309 A C 2.046 179.691 177.584 0.101 0.000 1.181 309 A CA 1.382 53.442 52.037 0.039 0.000 0.623 309 A CB -0.562 18.468 19.000 0.050 0.000 0.818 309 A HN 0.406 nan 8.150 nan 0.000 0.443 310 L N -0.414 120.924 121.223 0.191 0.000 2.005 310 L HA -0.015 4.279 4.340 -0.076 0.000 0.207 310 L C 2.219 179.163 176.870 0.124 0.000 1.072 310 L CA 1.665 56.601 54.840 0.160 0.000 0.744 310 L CB -0.500 41.645 42.059 0.143 0.000 0.895 310 L HN 0.362 nan 8.230 nan 0.000 0.433 311 L N -0.909 120.420 121.223 0.176 0.000 2.275 311 L HA -0.161 4.134 4.340 -0.076 0.000 0.215 311 L C 2.036 179.119 176.870 0.355 0.000 1.119 311 L CA 0.999 56.004 54.840 0.276 0.000 0.790 311 L CB -0.277 42.010 42.059 0.380 0.000 0.919 311 L HN 0.451 nan 8.230 nan 0.000 0.443 312 Q N -1.191 118.714 119.800 0.174 0.000 2.247 312 Q HA 0.011 4.306 4.340 -0.076 0.000 0.204 312 Q C 0.014 176.056 176.000 0.070 0.000 0.872 312 Q CA -0.309 55.560 55.803 0.110 0.000 0.951 312 Q CB 0.320 28.969 28.738 -0.148 0.000 1.099 312 Q HN 0.221 nan 8.270 nan 0.000 0.501 313 D N 2.152 122.600 120.400 0.080 0.000 2.426 313 D HA -0.101 4.494 4.640 -0.076 0.000 0.261 313 D C 0.877 177.199 176.300 0.036 0.000 1.245 313 D CA 0.553 54.584 54.000 0.050 0.000 0.917 313 D CB 0.854 41.687 40.800 0.054 0.000 1.123 313 D HN 0.183 nan 8.370 nan 0.000 0.508 314 K N 3.708 124.119 120.400 0.018 0.000 2.155 314 K HA -0.128 4.147 4.320 -0.076 0.000 0.203 314 K C 0.722 177.322 176.600 0.001 0.000 1.052 314 K CA 0.897 57.187 56.287 0.005 0.000 0.948 314 K CB 0.243 32.742 32.500 -0.002 0.000 0.728 314 K HN 0.265 nan 8.250 nan 0.000 0.448 315 D N 0.768 121.172 120.400 0.007 0.000 2.149 315 D HA -0.109 4.486 4.640 -0.076 0.000 0.201 315 D C 2.074 178.376 176.300 0.002 0.000 0.972 315 D CA 1.025 55.029 54.000 0.006 0.000 0.835 315 D CB -0.075 40.734 40.800 0.015 0.000 0.966 315 D HN 0.082 nan 8.370 nan 0.000 0.476 316 V N 1.539 121.457 119.914 0.007 0.000 2.307 316 V HA -0.195 3.879 4.120 -0.076 0.000 0.245 316 V C 2.599 178.686 176.094 -0.013 0.000 1.045 316 V CA 1.040 63.341 62.300 0.002 0.000 1.024 316 V CB -0.372 31.458 31.823 0.011 0.000 0.651 316 V HN 0.153 nan 8.190 nan 0.000 0.449 317 I N 0.601 121.163 120.570 -0.014 0.000 2.208 317 I HA -0.294 3.830 4.170 -0.076 0.000 0.245 317 I C 2.680 178.757 176.117 -0.066 0.000 1.097 317 I CA 1.571 62.841 61.300 -0.049 0.000 1.363 317 I CB -0.598 37.370 38.000 -0.053 0.000 1.051 317 I HN 0.314 nan 8.210 nan 0.000 0.413 318 A N 0.970 123.764 122.820 -0.044 0.000 1.908 318 A HA -0.198 4.076 4.320 -0.076 0.000 0.218 318 A C 2.295 179.850 177.584 -0.048 0.000 1.181 318 A CA 1.577 53.588 52.037 -0.043 0.000 0.627 318 A CB -0.779 18.206 19.000 -0.025 0.000 0.818 318 A HN 0.389 nan 8.150 nan 0.000 0.445 319 I N -0.105 120.442 120.570 -0.039 0.000 2.142 319 I HA -0.284 3.840 4.170 -0.076 0.000 0.240 319 I C 2.589 178.666 176.117 -0.067 0.000 1.078 319 I CA 1.513 62.789 61.300 -0.040 0.000 1.343 319 I CB -0.492 37.496 38.000 -0.020 0.000 1.046 319 I HN 0.525 nan 8.210 nan 0.000 0.405 320 N N 0.968 119.620 118.700 -0.081 0.000 2.037 320 N HA -0.252 4.442 4.740 -0.076 0.000 0.196 320 N C 1.526 176.923 175.510 -0.189 0.000 1.034 320 N CA 1.607 54.576 53.050 -0.135 0.000 0.861 320 N CB -0.010 38.395 38.487 -0.137 0.000 1.039 320 N HN 0.371 nan 8.380 nan 0.000 0.427 321 Q N 1.080 120.786 119.800 -0.157 0.000 2.322 321 Q HA 0.009 4.303 4.340 -0.076 0.000 0.203 321 Q C -0.562 175.383 176.000 -0.092 0.000 0.923 321 Q CA -0.067 55.642 55.803 -0.156 0.000 0.949 321 Q CB -0.717 27.943 28.738 -0.129 0.000 1.039 321 Q HN 0.427 nan 8.270 nan 0.000 0.496 322 D N 1.747 122.101 120.400 -0.076 0.000 2.586 322 D HA -0.082 4.512 4.640 -0.076 0.000 0.234 322 D C -1.450 174.846 176.300 -0.006 0.000 1.132 322 D CA -0.816 53.159 54.000 -0.041 0.000 0.860 322 D CB 1.051 41.822 40.800 -0.047 0.000 1.159 322 D HN -0.028 nan 8.370 nan 0.000 0.490 323 P HA -0.056 nan 4.420 nan 0.000 0.223 323 P C 1.548 178.882 177.300 0.057 0.000 1.151 323 P CA 0.348 63.472 63.100 0.040 0.000 0.787 323 P CB 0.122 31.836 31.700 0.024 0.000 0.788 324 L N -0.401 120.839 121.223 0.028 0.000 2.079 324 L HA -0.013 4.281 4.340 -0.076 0.000 0.210 324 L C 1.299 178.216 176.870 0.079 0.000 1.081 324 L CA 1.661 56.516 54.840 0.024 0.000 0.752 324 L CB -1.151 40.891 42.059 -0.028 0.000 0.896 324 L HN 0.216 nan 8.230 nan 0.000 0.433 325 G N 0.087 108.970 108.800 0.139 0.000 2.246 325 G HA2 -0.306 3.609 3.960 -0.076 0.000 0.273 325 G HA3 -0.306 3.609 3.960 -0.076 0.000 0.273 325 G C -0.086 174.976 174.900 0.269 0.000 1.055 325 G CA 0.500 45.801 45.100 0.335 0.000 0.851 325 G HN 0.258 nan 8.290 nan 0.000 0.500 326 K N 0.512 120.995 120.400 0.138 0.000 2.316 326 K HA 0.486 4.760 4.320 -0.076 0.000 0.267 326 K C 0.526 177.193 176.600 0.112 0.000 1.025 326 K CA -0.744 55.600 56.287 0.094 0.000 0.896 326 K CB 0.815 33.319 32.500 0.007 0.000 1.124 326 K HN 0.514 nan 8.250 nan 0.000 0.451 327 Q N 2.389 122.284 119.800 0.158 0.000 2.364 327 Q HA 0.302 4.597 4.340 -0.076 0.000 0.267 327 Q C 0.232 176.325 176.000 0.155 0.000 0.999 327 Q CA 0.041 55.932 55.803 0.146 0.000 0.886 327 Q CB 0.710 29.541 28.738 0.156 0.000 1.243 327 Q HN 0.768 nan 8.270 nan 0.000 0.415 328 G N 1.980 110.849 108.800 0.115 0.000 2.553 328 G HA2 0.406 4.321 3.960 -0.076 0.000 0.278 328 G HA3 0.406 4.321 3.960 -0.076 0.000 0.278 328 G C -1.257 173.731 174.900 0.146 0.000 1.349 328 G CA -0.124 45.008 45.100 0.052 0.000 1.037 328 G HN 0.776 nan 8.290 nan 0.000 0.508 329 Y N -3.815 116.537 120.300 0.086 0.000 2.656 329 Y HA 0.543 5.047 4.550 -0.076 0.000 0.334 329 Y C -0.372 175.250 175.900 -0.462 0.000 1.179 329 Y CA -1.420 56.575 58.100 -0.175 0.000 1.050 329 Y CB 1.057 39.418 38.460 -0.165 0.000 1.308 329 Y HN 0.557 nan 8.280 nan 0.000 0.456 330 Q N 1.758 121.001 119.800 -0.930 0.000 2.286 330 Q HA 0.182 4.477 4.340 -0.076 0.000 0.267 330 Q C -0.092 175.732 176.000 -0.292 0.000 1.028 330 Q CA -0.258 54.857 55.803 -1.146 0.000 0.901 330 Q CB 1.221 29.212 28.738 -1.246 0.000 1.183 330 Q HN 0.902 nan 8.270 nan 0.000 0.392 331 L N 5.331 126.458 121.223 -0.160 0.000 2.102 331 L HA 0.114 4.408 4.340 -0.076 0.000 0.202 331 L C 0.332 177.182 176.870 -0.033 0.000 1.076 331 L CA 1.515 56.368 54.840 0.022 0.000 0.761 331 L CB 0.071 42.144 42.059 0.022 0.000 0.921 331 L HN 0.790 nan 8.230 nan 0.000 0.444 332 R N -0.880 119.593 120.500 -0.045 0.000 2.728 332 R HA 0.580 4.875 4.340 -0.076 0.000 0.274 332 R C -1.796 174.520 176.300 0.027 0.000 1.030 332 R CA -0.720 55.373 56.100 -0.010 0.000 0.876 332 R CB 0.842 31.155 30.300 0.022 0.000 1.259 332 R HN 0.181 nan 8.270 nan 0.000 0.468 333 Q N 0.404 120.237 119.800 0.055 0.000 2.435 333 Q HA 0.797 5.091 4.340 -0.076 0.000 0.282 333 Q C -0.959 175.111 176.000 0.117 0.000 1.020 333 Q CA -0.596 55.267 55.803 0.100 0.000 0.820 333 Q CB 2.386 31.173 28.738 0.083 0.000 1.436 333 Q HN 1.169 nan 8.270 nan 0.000 0.395 334 G N 0.856 109.751 108.800 0.160 0.000 2.358 334 G HA2 0.349 4.263 3.960 -0.076 0.000 0.303 334 G HA3 0.349 4.263 3.960 -0.076 0.000 0.303 334 G C -0.939 174.087 174.900 0.209 0.000 1.537 334 G CA -0.092 45.097 45.100 0.149 0.000 0.928 334 G HN 0.974 nan 8.290 nan 0.000 0.656 335 D N 0.299 120.788 120.400 0.149 0.000 2.870 335 D HA -0.217 4.377 4.640 -0.076 0.000 0.228 335 D C 0.791 177.114 176.300 0.038 0.000 1.147 335 D CA 1.749 55.838 54.000 0.148 0.000 0.757 335 D CB -1.418 39.545 40.800 0.272 0.000 1.091 335 D HN 1.105 nan 8.370 nan 0.000 0.429 336 N N -1.421 117.279 118.700 -0.000 0.000 2.714 336 N HA -0.257 4.437 4.740 -0.076 0.000 0.250 336 N C -0.475 174.877 175.510 -0.264 0.000 1.117 336 N CA 0.918 53.900 53.050 -0.113 0.000 0.719 336 N CB -0.969 37.413 38.487 -0.176 0.000 1.081 336 N HN 0.314 nan 8.380 nan 0.000 0.557 337 F N 0.754 120.727 119.950 0.037 0.000 2.507 337 F HA 0.484 4.965 4.527 -0.076 0.000 0.327 337 F C 0.539 176.323 175.800 -0.026 0.000 1.068 337 F CA -0.593 57.372 58.000 -0.057 0.000 0.965 337 F CB 1.557 40.456 39.000 -0.169 0.000 1.192 337 F HN -0.148 nan 8.300 nan 0.000 0.476 338 E N 0.956 121.264 120.200 0.179 0.000 2.293 338 E HA 0.562 4.867 4.350 -0.076 0.000 0.270 338 E C -1.616 175.084 176.600 0.166 0.000 0.879 338 E CA -0.874 55.653 56.400 0.211 0.000 0.756 338 E CB 3.049 32.981 29.700 0.386 0.000 1.208 338 E HN 0.207 nan 8.360 nan 0.000 0.428 339 V N 2.592 122.602 119.914 0.161 0.000 2.448 339 V HA 0.423 4.498 4.120 -0.076 0.000 0.295 339 V C -1.099 175.135 176.094 0.233 0.000 1.025 339 V CA -0.772 61.615 62.300 0.144 0.000 0.859 339 V CB 0.577 32.428 31.823 0.047 0.000 0.988 339 V HN 0.594 nan 8.190 nan 0.000 0.431 340 W N 2.727 123.988 121.300 -0.066 0.000 2.706 340 W HA 0.771 5.385 4.660 -0.077 0.000 0.346 340 W C 0.089 176.518 176.519 -0.150 0.000 1.071 340 W CA -0.764 56.520 57.345 -0.102 0.000 1.206 340 W CB 1.401 30.817 29.460 -0.073 0.000 1.413 340 W HN 0.680 nan 8.180 nan 0.000 0.542 341 E N 1.328 121.473 120.200 -0.092 0.000 2.413 341 E HA 0.709 5.014 4.350 -0.076 0.000 0.277 341 E C -1.504 174.971 176.600 -0.208 0.000 0.958 341 E CA -1.274 55.069 56.400 -0.097 0.000 0.779 341 E CB 2.853 32.501 29.700 -0.086 0.000 1.278 341 E HN 0.499 nan 8.360 nan 0.000 0.456 342 R N 2.194 122.739 120.500 0.074 0.000 2.533 342 R HA 0.382 4.676 4.340 -0.076 0.000 0.288 342 R C -2.786 173.459 176.300 -0.092 0.000 1.039 342 R CA -2.000 54.101 56.100 0.002 0.000 0.909 342 R CB 2.145 32.440 30.300 -0.008 0.000 1.195 342 R HN 0.425 nan 8.270 nan 0.000 0.438 343 P HA 0.156 nan 4.420 nan 0.000 0.276 343 P C -0.831 176.147 177.300 -0.537 0.000 1.235 343 P CA -0.024 62.417 63.100 -1.099 0.000 0.772 343 P CB 0.968 32.091 31.700 -0.961 0.000 0.871 344 L N 1.652 122.557 121.223 -0.529 0.000 2.319 344 L HA 0.449 4.743 4.340 -0.076 0.000 0.267 344 L C 0.988 177.725 176.870 -0.221 0.000 1.011 344 L CA -1.089 53.597 54.840 -0.256 0.000 0.818 344 L CB 1.489 43.455 42.059 -0.155 0.000 1.316 344 L HN 0.331 nan 8.230 nan 0.000 0.432 345 S N -0.210 115.418 115.700 -0.120 0.000 2.559 345 S HA 0.288 4.712 4.470 -0.076 0.000 0.282 345 S C 1.083 175.646 174.600 -0.062 0.000 1.336 345 S CA 0.078 58.233 58.200 -0.076 0.000 1.037 345 S CB 0.717 63.894 63.200 -0.038 0.000 0.853 345 S HN 1.221 nan 8.310 nan 0.000 0.523 346 G N 0.230 109.010 108.800 -0.035 0.000 2.143 346 G HA2 -0.133 3.781 3.960 -0.076 0.000 0.248 346 G HA3 -0.133 3.781 3.960 -0.076 0.000 0.248 346 G C 0.347 175.249 174.900 0.003 0.000 0.991 346 G CA -0.196 44.900 45.100 -0.007 0.000 0.689 346 G HN 1.477 nan 8.290 nan 0.000 0.522 347 L N -2.972 118.231 121.223 -0.033 0.000 3.976 347 L HA -0.144 4.151 4.340 -0.076 0.000 0.418 347 L C 1.661 178.554 176.870 0.037 0.000 1.177 347 L CA 1.352 56.188 54.840 -0.007 0.000 0.968 347 L CB -2.328 39.788 42.059 0.094 0.000 1.933 347 L HN 1.717 nan 8.230 nan 0.000 0.976 348 A N -2.245 120.549 122.820 -0.044 0.000 2.246 348 A HA 0.771 5.045 4.320 -0.076 0.000 0.291 348 A C -0.516 177.003 177.584 -0.110 0.000 1.103 348 A CA -0.099 51.969 52.037 0.053 0.000 0.844 348 A CB 0.560 19.582 19.000 0.037 0.000 1.136 348 A HN 0.285 nan 8.150 nan 0.000 0.500 349 W N -1.869 119.444 121.300 0.022 0.000 3.274 349 W HA 0.570 5.184 4.660 -0.075 0.000 0.327 349 W C -0.146 176.368 176.519 -0.009 0.000 1.172 349 W CA -0.008 57.340 57.345 0.005 0.000 1.217 349 W CB 1.869 31.329 29.460 0.001 0.000 1.376 349 W HN 0.879 nan 8.180 nan 0.000 0.507 350 A N 2.140 125.079 122.820 0.199 0.000 2.309 350 A HA 0.837 5.111 4.320 -0.076 0.000 0.298 350 A C -1.143 176.520 177.584 0.131 0.000 1.165 350 A CA -0.515 51.594 52.037 0.121 0.000 0.821 350 A CB 0.744 19.778 19.000 0.057 0.000 1.102 350 A HN 0.479 nan 8.150 nan 0.000 0.500 351 V N 1.602 121.562 119.914 0.076 0.000 2.577 351 V HA 0.663 4.738 4.120 -0.076 0.000 0.303 351 V C 0.173 176.284 176.094 0.029 0.000 1.042 351 V CA -0.289 62.039 62.300 0.047 0.000 0.872 351 V CB 1.538 33.364 31.823 0.006 0.000 0.998 351 V HN 1.229 nan 8.190 nan 0.000 0.423 352 A N 6.411 129.259 122.820 0.047 0.000 2.318 352 A HA 0.934 5.208 4.320 -0.076 0.000 0.324 352 A C -0.589 177.008 177.584 0.022 0.000 1.170 352 A CA -0.557 51.487 52.037 0.013 0.000 0.810 352 A CB 1.051 20.032 19.000 -0.032 0.000 1.198 352 A HN 0.813 nan 8.150 nan 0.000 0.484 353 M N 3.462 123.050 119.600 -0.021 0.000 2.134 353 M HA 0.422 4.857 4.480 -0.076 0.000 0.310 353 M C -1.165 175.122 176.300 -0.022 0.000 0.966 353 M CA 0.104 55.369 55.300 -0.058 0.000 0.922 353 M CB 1.407 33.926 32.600 -0.134 0.000 1.537 353 M HN 0.544 nan 8.290 nan 0.000 0.424 354 I N 2.784 123.367 120.570 0.020 0.000 2.339 354 I HA 0.274 4.399 4.170 -0.076 0.000 0.290 354 I C 0.064 176.240 176.117 0.098 0.000 0.994 354 I CA -0.730 60.600 61.300 0.051 0.000 1.191 354 I CB 1.254 39.289 38.000 0.058 0.000 1.343 354 I HN 0.578 nan 8.210 nan 0.000 0.458 355 N N 6.045 124.784 118.700 0.065 0.000 2.439 355 N HA 0.148 4.843 4.740 -0.076 0.000 0.243 355 N C 0.694 176.163 175.510 -0.067 0.000 1.088 355 N CA -0.142 52.876 53.050 -0.053 0.000 0.940 355 N CB 0.672 39.148 38.487 -0.018 0.000 1.180 355 N HN 0.368 nan 8.380 nan 0.000 0.505 356 R N 1.590 122.036 120.500 -0.090 0.000 2.297 356 R HA 0.007 4.302 4.340 -0.076 0.000 0.197 356 R C 0.103 176.406 176.300 0.005 0.000 0.943 356 R CA 0.123 56.251 56.100 0.046 0.000 1.038 356 R CB -0.112 30.227 30.300 0.064 0.000 0.957 356 R HN 0.663 nan 8.270 nan 0.000 0.484 357 Q N 1.618 121.343 119.800 -0.125 0.000 2.296 357 Q HA -0.005 4.289 4.340 -0.076 0.000 0.263 357 Q C -0.461 175.515 176.000 -0.041 0.000 1.026 357 Q CA 0.351 56.097 55.803 -0.095 0.000 0.912 357 Q CB 0.575 29.209 28.738 -0.173 0.000 1.198 357 Q HN 0.142 nan 8.270 nan 0.000 0.407 358 E N 4.765 124.970 120.200 0.008 0.000 2.349 358 E HA 0.205 4.510 4.350 -0.076 0.000 0.201 358 E C -0.534 176.067 176.600 0.001 0.000 1.087 358 E CA -0.041 56.369 56.400 0.016 0.000 1.128 358 E CB 0.230 29.979 29.700 0.081 0.000 1.188 358 E HN 0.517 nan 8.360 nan 0.000 0.445 359 I N -0.891 119.672 120.570 -0.011 0.000 2.827 359 I HA 0.495 4.620 4.170 -0.076 0.000 0.298 359 I C 0.072 176.184 176.117 -0.007 0.000 1.235 359 I CA -0.044 61.253 61.300 -0.005 0.000 1.021 359 I CB 1.516 39.517 38.000 0.002 0.000 1.259 359 I HN 0.263 nan 8.210 nan 0.000 0.427 360 G N 3.847 112.648 108.800 0.001 0.000 2.484 360 G HA2 0.136 4.051 3.960 -0.076 0.000 0.225 360 G HA3 0.136 4.051 3.960 -0.076 0.000 0.225 360 G C -0.204 174.703 174.900 0.013 0.000 1.250 360 G CA -0.201 44.905 45.100 0.009 0.000 0.926 360 G HN 1.262 nan 8.290 nan 0.000 0.581 361 G N -0.548 108.268 108.800 0.028 0.000 3.175 361 G HA2 0.804 4.718 3.960 -0.076 0.000 0.255 361 G HA3 0.804 4.718 3.960 -0.076 0.000 0.255 361 G C -2.959 171.979 174.900 0.062 0.000 1.352 361 G CA -0.511 44.613 45.100 0.041 0.000 1.037 361 G HN 0.702 nan 8.290 nan 0.000 0.556 362 P HA 0.228 nan 4.420 nan 0.000 0.264 362 P C -0.480 176.927 177.300 0.177 0.000 1.193 362 P CA 0.247 63.431 63.100 0.141 0.000 0.763 362 P CB 0.563 32.367 31.700 0.173 0.000 0.810 363 R N 2.173 122.774 120.500 0.169 0.000 2.445 363 R HA 0.434 4.728 4.340 -0.076 0.000 0.308 363 R C -0.065 176.302 176.300 0.112 0.000 0.961 363 R CA -0.571 55.638 56.100 0.181 0.000 0.862 363 R CB 0.964 31.394 30.300 0.216 0.000 1.144 363 R HN 0.471 nan 8.270 nan 0.000 0.447 364 S N 3.616 119.238 115.700 -0.130 0.000 2.528 364 S HA 0.129 4.554 4.470 -0.076 0.000 0.277 364 S C -1.033 173.462 174.600 -0.176 0.000 1.297 364 S CA -0.252 57.654 58.200 -0.489 0.000 1.052 364 S CB 0.509 63.352 63.200 -0.594 0.000 0.917 364 S HN 0.550 nan 8.310 nan 0.000 0.492 365 Y N 2.782 122.842 120.300 -0.400 0.000 2.425 365 Y HA 0.539 5.044 4.550 -0.076 0.000 0.344 365 Y C -0.583 175.108 175.900 -0.349 0.000 0.969 365 Y CA -0.396 57.355 58.100 -0.583 0.000 1.052 365 Y CB 2.219 40.117 38.460 -0.936 0.000 1.215 365 Y HN 0.735 nan 8.280 nan 0.000 0.451 366 T N 7.560 121.528 114.554 -0.977 0.000 2.879 366 T HA 0.530 4.834 4.350 -0.076 0.000 0.290 366 T C -1.423 172.849 174.700 -0.715 0.000 0.993 366 T CA -0.464 61.277 62.100 -0.598 0.000 0.975 366 T CB 0.908 69.563 68.868 -0.355 0.000 0.981 366 T HN 0.633 nan 8.240 nan 0.000 0.439 367 I N 2.157 122.498 120.570 -0.382 0.000 2.608 367 I HA 0.742 4.866 4.170 -0.076 0.000 0.295 367 I C -0.385 175.628 176.117 -0.174 0.000 1.049 367 I CA -1.160 59.988 61.300 -0.254 0.000 1.063 367 I CB 1.487 39.442 38.000 -0.077 0.000 1.248 367 I HN 0.731 nan 8.210 nan 0.000 0.424 368 A N 5.791 128.511 122.820 -0.166 0.000 2.451 368 A HA 0.292 4.567 4.320 -0.076 0.000 0.266 368 A C 1.146 178.607 177.584 -0.206 0.000 1.119 368 A CA 0.029 51.969 52.037 -0.160 0.000 0.786 368 A CB 0.446 19.348 19.000 -0.163 0.000 1.061 368 A HN 1.030 nan 8.150 nan 0.000 0.503 369 V N 1.104 120.900 119.914 -0.196 0.000 2.828 369 V HA -0.206 3.869 4.120 -0.076 0.000 0.260 369 V C 2.082 177.949 176.094 -0.379 0.000 1.101 369 V CA 2.348 64.504 62.300 -0.241 0.000 1.123 369 V CB -1.498 30.230 31.823 -0.159 0.000 0.704 369 V HN 1.006 nan 8.190 nan 0.000 0.493 370 A N 0.947 123.456 122.820 -0.519 0.000 1.972 370 A HA -0.123 4.152 4.320 -0.076 0.000 0.219 370 A C 2.410 179.630 177.584 -0.607 0.000 1.169 370 A CA 2.163 53.667 52.037 -0.888 0.000 0.635 370 A CB -0.853 17.572 19.000 -0.959 0.000 0.810 370 A HN 0.683 nan 8.150 nan 0.000 0.446 371 S N -0.319 115.152 115.700 -0.381 0.000 2.453 371 S HA 0.124 4.549 4.470 -0.076 0.000 0.231 371 S C 0.679 175.111 174.600 -0.279 0.000 1.005 371 S CA 0.186 58.224 58.200 -0.271 0.000 0.949 371 S CB -0.399 62.692 63.200 -0.182 0.000 0.774 371 S HN 0.474 nan 8.310 nan 0.000 0.510 372 L N 1.281 122.305 121.223 -0.331 0.000 2.395 372 L HA 0.482 4.777 4.340 -0.076 0.000 0.269 372 L C 1.277 177.781 176.870 -0.611 0.000 1.133 372 L CA -0.245 54.362 54.840 -0.388 0.000 0.812 372 L CB -0.040 41.822 42.059 -0.329 0.000 1.125 372 L HN 0.342 nan 8.230 nan 0.000 0.452 373 G N 1.854 110.063 108.800 -0.985 0.000 2.338 373 G HA2 -0.327 3.588 3.960 -0.076 0.000 0.296 373 G HA3 -0.327 3.588 3.960 -0.076 0.000 0.296 373 G C 0.436 174.829 174.900 -0.845 0.000 1.040 373 G CA 0.396 44.328 45.100 -1.948 0.000 1.004 373 G HN 0.809 nan 8.290 nan 0.000 0.509 374 K N -1.882 118.252 120.400 -0.445 0.000 3.415 374 K HA -0.218 4.056 4.320 -0.076 0.000 0.271 374 K C 1.666 178.196 176.600 -0.117 0.000 0.876 374 K CA 1.202 57.393 56.287 -0.161 0.000 0.670 374 K CB -1.655 30.844 32.500 -0.002 0.000 1.510 374 K HN 2.190 nan 8.250 nan 0.000 0.455 375 G N -1.044 107.624 108.800 -0.220 0.000 2.187 375 G HA2 -0.347 3.568 3.960 -0.076 0.000 0.261 375 G HA3 -0.347 3.568 3.960 -0.076 0.000 0.261 375 G C 0.626 175.600 174.900 0.123 0.000 1.000 375 G CA 0.474 45.464 45.100 -0.183 0.000 0.718 375 G HN 0.342 nan 8.290 nan 0.000 0.519 376 V N -0.922 119.016 119.914 0.040 0.000 3.307 376 V HA 0.384 4.458 4.120 -0.076 0.000 0.244 376 V C 2.874 179.059 176.094 0.152 0.000 1.196 376 V CA 1.500 63.911 62.300 0.184 0.000 1.132 376 V CB -0.438 31.517 31.823 0.220 0.000 0.875 376 V HN 0.733 nan 8.190 nan 0.000 0.468 377 A N -0.406 122.379 122.820 -0.059 0.000 1.927 377 A HA -0.282 3.992 4.320 -0.076 0.000 0.220 377 A C 1.800 179.431 177.584 0.079 0.000 1.185 377 A CA 2.531 54.536 52.037 -0.053 0.000 0.639 377 A CB -0.848 17.855 19.000 -0.495 0.000 0.820 377 A HN 0.612 nan 8.150 nan 0.000 0.451 378 c N -0.307 118.329 118.600 0.059 0.000 2.742 378 c HA 0.356 4.880 4.570 -0.076 0.000 0.283 378 c C 0.460 174.762 174.090 0.353 0.000 1.451 378 c CA -0.835 55.585 56.329 0.151 0.000 1.785 378 c CB -1.998 40.535 42.510 0.038 0.000 2.664 378 c HN 0.590 nan 8.230 nan 0.000 0.544 379 N N 1.794 120.743 118.700 0.414 0.000 2.446 379 N HA 0.235 4.929 4.740 -0.076 0.000 0.265 379 N C -1.617 174.011 175.510 0.196 0.000 0.975 379 N CA -1.233 52.065 53.050 0.414 0.000 0.928 379 N CB 2.026 40.795 38.487 0.471 0.000 1.160 379 N HN 0.103 nan 8.380 nan 0.000 0.495 380 P HA 0.106 nan 4.420 nan 0.000 0.229 380 P C -0.472 176.957 177.300 0.214 0.000 1.160 380 P CA 0.560 63.726 63.100 0.111 0.000 0.777 380 P CB 0.512 32.243 31.700 0.052 0.000 0.814 381 A N -0.799 122.166 122.820 0.242 0.000 2.564 381 A HA 0.639 4.913 4.320 -0.076 0.000 0.291 381 A C -1.354 176.395 177.584 0.275 0.000 1.102 381 A CA -0.221 51.982 52.037 0.277 0.000 0.660 381 A CB 1.041 20.212 19.000 0.285 0.000 1.283 381 A HN 0.272 nan 8.150 nan 0.000 0.430 382 c N -1.832 116.937 118.600 0.282 0.000 2.880 382 c HA 0.803 5.327 4.570 -0.076 0.000 0.320 382 c C -0.805 173.422 174.090 0.227 0.000 1.176 382 c CA -0.948 55.525 56.329 0.239 0.000 1.390 382 c CB 0.223 42.822 42.510 0.150 0.000 1.846 382 c HN 1.179 nan 8.230 nan 0.000 0.478 383 F N 2.712 122.671 119.950 0.015 0.000 2.420 383 F HA 0.745 5.226 4.527 -0.076 0.000 0.352 383 F C -0.073 175.681 175.800 -0.075 0.000 1.108 383 F CA -0.607 57.285 58.000 -0.179 0.000 1.162 383 F CB 0.555 39.309 39.000 -0.410 0.000 1.118 383 F HN 0.593 nan 8.300 nan 0.000 0.510 384 I N 5.708 126.010 120.570 -0.447 0.000 2.339 384 I HA 0.246 4.370 4.170 -0.076 0.000 0.290 384 I C -0.474 175.527 176.117 -0.192 0.000 0.994 384 I CA -0.394 60.765 61.300 -0.236 0.000 1.191 384 I CB 1.614 39.404 38.000 -0.350 0.000 1.343 384 I HN 0.512 nan 8.210 nan 0.000 0.458 385 T N 5.620 120.210 114.554 0.060 0.000 2.771 385 T HA 0.227 4.531 4.350 -0.076 0.000 0.281 385 T C -0.296 174.427 174.700 0.039 0.000 0.982 385 T CA -0.480 61.683 62.100 0.106 0.000 0.978 385 T CB 1.394 70.379 68.868 0.195 0.000 0.930 385 T HN 0.532 nan 8.240 nan 0.000 0.447 386 Q N 3.186 123.002 119.800 0.027 0.000 2.314 386 Q HA 0.334 4.629 4.340 -0.076 0.000 0.258 386 Q C 0.050 176.072 176.000 0.037 0.000 0.954 386 Q CA -0.333 55.483 55.803 0.022 0.000 0.890 386 Q CB 0.529 29.281 28.738 0.023 0.000 1.210 386 Q HN 0.704 nan 8.270 nan 0.000 0.410 387 L N 3.201 124.442 121.223 0.030 0.000 2.547 387 L HA 0.292 4.587 4.340 -0.076 0.000 0.218 387 L C -0.017 176.873 176.870 0.033 0.000 1.048 387 L CA 0.249 55.108 54.840 0.032 0.000 0.859 387 L CB 0.478 42.553 42.059 0.026 0.000 1.128 387 L HN 0.559 nan 8.230 nan 0.000 0.483 388 L N -0.615 120.622 121.223 0.024 0.000 2.393 388 L HA 0.360 4.654 4.340 -0.076 0.000 0.260 388 L C -1.885 175.001 176.870 0.028 0.000 1.002 388 L CA -1.422 53.433 54.840 0.025 0.000 0.818 388 L CB 2.319 44.373 42.059 -0.008 0.000 1.369 388 L HN -0.321 nan 8.230 nan 0.000 0.412 389 P HA -0.042 nan 4.420 nan 0.000 0.229 389 P C -0.046 177.324 177.300 0.116 0.000 1.160 389 P CA 0.759 63.909 63.100 0.085 0.000 0.777 389 P CB 0.295 32.068 31.700 0.122 0.000 0.814 390 V N -3.855 116.109 119.914 0.083 0.000 3.040 390 V HA 0.528 4.602 4.120 -0.076 0.000 0.312 390 V C -0.283 175.844 176.094 0.056 0.000 1.115 390 V CA -1.892 60.452 62.300 0.074 0.000 0.998 390 V CB 2.239 34.100 31.823 0.063 0.000 1.042 390 V HN -0.256 nan 8.190 nan 0.000 0.433 391 K N 2.190 122.620 120.400 0.051 0.000 2.339 391 K HA 0.590 4.864 4.320 -0.076 0.000 0.286 391 K C -0.468 176.162 176.600 0.049 0.000 1.050 391 K CA -0.331 55.985 56.287 0.048 0.000 0.956 391 K CB 0.593 33.119 32.500 0.043 0.000 0.990 391 K HN 0.844 nan 8.250 nan 0.000 0.475 392 R N 3.493 124.025 120.500 0.054 0.000 2.522 392 R HA 0.137 4.431 4.340 -0.076 0.000 0.273 392 R C -1.218 175.125 176.300 0.071 0.000 1.133 392 R CA -0.765 55.369 56.100 0.058 0.000 0.969 392 R CB 1.612 31.939 30.300 0.046 0.000 1.235 392 R HN 0.546 nan 8.270 nan 0.000 0.433 393 K N 3.703 124.164 120.400 0.103 0.000 2.322 393 K HA 0.193 4.467 4.320 -0.076 0.000 0.283 393 K C 0.658 177.275 176.600 0.029 0.000 1.042 393 K CA 0.048 56.425 56.287 0.150 0.000 0.958 393 K CB 0.887 33.568 32.500 0.302 0.000 0.984 393 K HN 0.452 nan 8.250 nan 0.000 0.473 394 L N 1.902 123.053 121.223 -0.120 0.000 2.766 394 L HA 0.174 4.468 4.340 -0.076 0.000 0.242 394 L C 0.992 177.740 176.870 -0.204 0.000 1.136 394 L CA -0.138 54.652 54.840 -0.084 0.000 0.933 394 L CB -0.120 41.950 42.059 0.017 0.000 1.241 394 L HN 1.058 nan 8.230 nan 0.000 0.522 395 G N 0.863 109.216 108.800 -0.745 0.000 2.632 395 G HA2 -0.262 3.653 3.960 -0.076 0.000 0.224 395 G HA3 -0.262 3.653 3.960 -0.076 0.000 0.224 395 G C -0.566 173.840 174.900 -0.823 0.000 1.341 395 G CA -0.636 43.969 45.100 -0.825 0.000 0.880 395 G HN 0.005 nan 8.290 nan 0.000 0.566 396 F N 0.239 120.064 119.950 -0.208 0.000 2.404 396 F HA 0.639 5.121 4.527 -0.076 0.000 0.345 396 F C 0.133 175.873 175.800 -0.099 0.000 1.110 396 F CA -0.132 57.863 58.000 -0.008 0.000 1.130 396 F CB 1.271 40.321 39.000 0.083 0.000 1.129 396 F HN 0.360 nan 8.300 nan 0.000 0.500 397 Y N 1.566 121.935 120.300 0.115 0.000 2.326 397 Y HA 0.281 4.785 4.550 -0.076 0.000 0.331 397 Y C 0.190 176.165 175.900 0.124 0.000 0.962 397 Y CA -1.282 56.862 58.100 0.074 0.000 1.167 397 Y CB 0.871 39.329 38.460 -0.004 0.000 1.148 397 Y HN 0.579 nan 8.280 nan 0.000 0.463 398 E N 2.395 122.725 120.200 0.216 0.000 2.422 398 E HA -0.125 4.179 4.350 -0.076 0.000 0.260 398 E C 0.440 177.208 176.600 0.281 0.000 1.108 398 E CA -0.158 56.375 56.400 0.221 0.000 0.943 398 E CB 0.646 30.438 29.700 0.153 0.000 0.961 398 E HN 0.843 nan 8.360 nan 0.000 0.443 399 W N 3.200 124.542 121.300 0.071 0.000 2.421 399 W HA -0.147 4.467 4.660 -0.076 0.000 0.270 399 W C 1.173 177.712 176.519 0.033 0.000 1.233 399 W CA 1.904 59.278 57.345 0.048 0.000 1.226 399 W CB -0.632 28.848 29.460 0.033 0.000 1.121 399 W HN 0.498 nan 8.180 nan 0.000 0.579 400 T N -0.599 114.217 114.554 0.437 0.000 3.100 400 T HA 0.052 4.356 4.350 -0.076 0.000 0.253 400 T C 1.315 176.072 174.700 0.095 0.000 1.118 400 T CA 0.515 62.765 62.100 0.249 0.000 1.058 400 T CB -0.572 68.435 68.868 0.231 0.000 0.953 400 T HN 0.123 nan 8.240 nan 0.000 0.515 401 S N 1.268 117.028 115.700 0.100 0.000 2.661 401 S HA 0.559 4.983 4.470 -0.076 0.000 0.265 401 S C -0.096 174.545 174.600 0.068 0.000 1.225 401 S CA -1.105 57.150 58.200 0.091 0.000 0.986 401 S CB 0.912 64.192 63.200 0.134 0.000 1.008 401 S HN 0.460 nan 8.310 nan 0.000 0.565 402 R N -0.293 120.260 120.500 0.088 0.000 2.740 402 R HA 0.589 4.884 4.340 -0.076 0.000 0.282 402 R C -1.338 175.038 176.300 0.127 0.000 0.969 402 R CA -0.788 55.335 56.100 0.038 0.000 0.918 402 R CB 1.555 31.842 30.300 -0.021 0.000 1.175 402 R HN 0.670 nan 8.270 nan 0.000 0.464 403 L N 2.007 123.236 121.223 0.011 0.000 2.313 403 L HA 0.500 4.794 4.340 -0.076 0.000 0.283 403 L C -0.504 176.353 176.870 -0.022 0.000 1.013 403 L CA -0.680 54.163 54.840 0.005 0.000 0.816 403 L CB 1.247 43.148 42.059 -0.263 0.000 1.236 403 L HN 0.516 nan 8.230 nan 0.000 0.419 404 R N 3.279 123.804 120.500 0.042 0.000 2.346 404 R HA 0.607 4.902 4.340 -0.076 0.000 0.311 404 R C -1.095 175.246 176.300 0.068 0.000 0.983 404 R CA -0.275 55.835 56.100 0.016 0.000 0.880 404 R CB 1.594 31.920 30.300 0.043 0.000 1.100 404 R HN 0.738 nan 8.270 nan 0.000 0.453 405 S N 1.377 117.108 115.700 0.052 0.000 2.634 405 S HA 0.445 4.869 4.470 -0.076 0.000 0.296 405 S C -1.618 173.039 174.600 0.094 0.000 1.104 405 S CA -0.713 57.559 58.200 0.120 0.000 0.920 405 S CB 1.387 64.640 63.200 0.089 0.000 1.111 405 S HN 0.606 nan 8.310 nan 0.000 0.493 406 H N 0.539 119.656 119.070 0.077 0.000 2.547 406 H HA 0.611 5.122 4.556 -0.076 0.000 0.342 406 H C -0.871 174.520 175.328 0.105 0.000 1.048 406 H CA -0.289 55.820 56.048 0.101 0.000 1.204 406 H CB 0.724 30.532 29.762 0.077 0.000 1.493 406 H HN 0.335 nan 8.280 nan 0.000 0.511 407 I N 2.675 123.369 120.570 0.205 0.000 2.436 407 I HA 0.238 4.363 4.170 -0.076 0.000 0.289 407 I C -0.335 175.857 176.117 0.124 0.000 1.010 407 I CA -1.083 60.312 61.300 0.158 0.000 1.098 407 I CB 1.471 39.578 38.000 0.179 0.000 1.266 407 I HN 0.500 nan 8.210 nan 0.000 0.434 408 N N 6.608 125.351 118.700 0.073 0.000 2.441 408 N HA 0.155 4.849 4.740 -0.076 0.000 0.251 408 N C -2.478 173.020 175.510 -0.021 0.000 1.242 408 N CA -1.399 51.670 53.050 0.031 0.000 0.898 408 N CB 0.006 38.502 38.487 0.016 0.000 1.100 408 N HN 0.253 nan 8.380 nan 0.000 0.443 409 P HA -0.051 nan 4.420 nan 0.000 0.261 409 P C 0.532 177.729 177.300 -0.173 0.000 1.183 409 P CA 0.843 63.892 63.100 -0.086 0.000 0.761 409 P CB 0.036 31.695 31.700 -0.070 0.000 0.785 410 T N -0.856 113.576 114.554 -0.202 0.000 7.578 410 T HA -0.191 4.113 4.350 -0.076 0.000 0.299 410 T C 0.681 175.138 174.700 -0.405 0.000 2.097 410 T CA 0.987 62.815 62.100 -0.453 0.000 3.248 410 T CB -2.322 65.934 68.868 -1.020 0.000 2.014 410 T HN 0.654 nan 8.240 nan 0.000 1.198 411 G N -0.502 108.175 108.800 -0.205 0.000 2.535 411 G HA2 0.627 4.541 3.960 -0.076 0.000 0.303 411 G HA3 0.627 4.541 3.960 -0.076 0.000 0.303 411 G C -0.638 174.213 174.900 -0.082 0.000 1.237 411 G CA -0.053 44.953 45.100 -0.156 0.000 0.986 411 G HN 0.692 nan 8.290 nan 0.000 0.494 412 T N -0.728 113.779 114.554 -0.077 0.000 2.952 412 T HA 0.420 4.724 4.350 -0.076 0.000 0.305 412 T C -0.758 173.922 174.700 -0.033 0.000 1.064 412 T CA -0.319 61.751 62.100 -0.049 0.000 1.008 412 T CB 1.950 70.772 68.868 -0.075 0.000 1.078 412 T HN 0.342 nan 8.240 nan 0.000 0.459 413 V N 3.727 123.633 119.914 -0.012 0.000 2.364 413 V HA 0.460 4.535 4.120 -0.076 0.000 0.272 413 V C -0.351 175.736 176.094 -0.012 0.000 1.036 413 V CA -0.704 61.596 62.300 -0.001 0.000 0.880 413 V CB 1.119 32.952 31.823 0.017 0.000 0.991 413 V HN 0.657 nan 8.190 nan 0.000 0.460 414 L N 7.151 128.368 121.223 -0.010 0.000 2.309 414 L HA 0.662 4.956 4.340 -0.076 0.000 0.282 414 L C -0.604 176.268 176.870 0.003 0.000 1.036 414 L CA 0.172 55.008 54.840 -0.007 0.000 0.806 414 L CB 1.178 43.231 42.059 -0.010 0.000 1.220 414 L HN 0.507 nan 8.230 nan 0.000 0.429 415 L N 3.989 125.215 121.223 0.005 0.000 2.388 415 L HA 0.570 4.864 4.340 -0.076 0.000 0.264 415 L C -0.894 175.994 176.870 0.030 0.000 0.998 415 L CA -0.779 54.064 54.840 0.004 0.000 0.817 415 L CB 2.166 44.207 42.059 -0.030 0.000 1.338 415 L HN 0.599 nan 8.230 nan 0.000 0.414 416 Q N 2.145 121.970 119.800 0.042 0.000 2.331 416 Q HA 0.610 4.904 4.340 -0.076 0.000 0.267 416 Q C -1.813 174.241 176.000 0.090 0.000 1.006 416 Q CA -0.593 55.255 55.803 0.074 0.000 0.818 416 Q CB 1.765 30.547 28.738 0.074 0.000 1.276 416 Q HN 0.416 nan 8.270 nan 0.000 0.450 417 L N 3.329 124.628 121.223 0.127 0.000 2.296 417 L HA 0.493 4.788 4.340 -0.076 0.000 0.286 417 L C -0.657 176.328 176.870 0.190 0.000 1.023 417 L CA -0.388 54.534 54.840 0.137 0.000 0.812 417 L CB 1.692 43.819 42.059 0.113 0.000 1.223 417 L HN 0.641 nan 8.230 nan 0.000 0.421 418 E N 2.466 122.781 120.200 0.192 0.000 2.145 418 E HA 0.248 4.553 4.350 -0.076 0.000 0.270 418 E C -0.432 176.290 176.600 0.204 0.000 0.906 418 E CA -0.279 56.229 56.400 0.181 0.000 0.761 418 E CB 0.884 30.677 29.700 0.155 0.000 1.116 418 E HN 0.397 nan 8.360 nan 0.000 0.408 419 N N 2.553 121.375 118.700 0.204 0.000 2.475 419 N HA -0.045 4.649 4.740 -0.076 0.000 0.267 419 N C 0.743 176.372 175.510 0.199 0.000 1.169 419 N CA 0.478 53.653 53.050 0.208 0.000 0.947 419 N CB 0.996 39.607 38.487 0.207 0.000 1.061 419 N HN 0.600 nan 8.380 nan 0.000 0.466 420 T N 2.160 116.855 114.554 0.236 0.000 2.803 420 T HA -0.224 4.080 4.350 -0.076 0.000 0.269 420 T C 1.927 176.733 174.700 0.176 0.000 1.052 420 T CA 1.056 63.310 62.100 0.256 0.000 1.136 420 T CB -0.030 69.023 68.868 0.308 0.000 0.864 420 T HN 0.530 nan 8.240 nan 0.000 0.467 421 M N 1.960 121.647 119.600 0.146 0.000 2.059 421 M HA -0.159 4.276 4.480 -0.076 0.000 0.259 421 M C 2.570 178.926 176.300 0.094 0.000 1.072 421 M CA 2.289 57.653 55.300 0.107 0.000 1.117 421 M CB -0.382 32.278 32.600 0.101 0.000 1.320 421 M HN 0.466 nan 8.290 nan 0.000 0.408 422 Q N -0.434 119.426 119.800 0.100 0.000 2.224 422 Q HA -0.143 4.152 4.340 -0.076 0.000 0.203 422 Q C 1.702 177.745 176.000 0.071 0.000 0.970 422 Q CA 1.957 57.808 55.803 0.080 0.000 0.865 422 Q CB -0.611 28.177 28.738 0.083 0.000 0.922 422 Q HN 0.555 nan 8.270 nan 0.000 0.445 423 M N 1.110 120.762 119.600 0.088 0.000 2.065 423 M HA -0.202 4.232 4.480 -0.076 0.000 0.259 423 M C 2.474 178.810 176.300 0.061 0.000 1.071 423 M CA 2.201 57.544 55.300 0.073 0.000 1.109 423 M CB -0.573 32.089 32.600 0.102 0.000 1.313 423 M HN 0.541 nan 8.290 nan 0.000 0.408 424 S N 0.966 116.710 115.700 0.073 0.000 2.392 424 S HA -0.144 4.281 4.470 -0.076 0.000 0.232 424 S C 1.102 175.726 174.600 0.040 0.000 1.041 424 S CA 0.864 59.098 58.200 0.056 0.000 1.026 424 S CB -1.314 61.919 63.200 0.055 0.000 0.845 424 S HN 0.495 nan 8.310 nan 0.000 0.465 425 L N 2.749 123.997 121.223 0.041 0.000 2.583 425 L HA 0.176 4.471 4.340 -0.076 0.000 0.280 425 L C 0.571 177.456 176.870 0.025 0.000 1.261 425 L CA -0.073 54.786 54.840 0.032 0.000 1.164 425 L CB -1.191 40.888 42.059 0.034 0.000 1.402 425 L HN 0.326 nan 8.230 nan 0.000 0.443 426 K N 0.000 120.412 120.400 0.021 0.000 2.780 426 K HA 0.000 4.274 4.320 -0.076 0.000 0.191 426 K CA 0.000 56.296 56.287 0.015 0.000 0.838 426 K CB 0.000 32.508 32.500 0.012 0.000 1.064 426 K HN 0.000 nan 8.250 nan 0.000 0.543