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 1ttu_1_A DATA FIRST_RESID 195 DATA SEQUENCE VQSLTSDRMI DFLSNKEKYE CVISIFHAKV AQKSYGNEKR FFCPPPCIYL DATA SEQUENCE IGQGWKLKKD RVAQLYKTXX XXXXXXXXXX XXXXXEQQAT ELVAYIGIGS DATA SEQUENCE DTSERQQLDF XXXXXXXXXX XXXXPNIYDY CAAKTLYISD SDKRKYFDLN DATA SEQUENCE AQFFYGCGME IGGFVSQRIK VISKPSKKKQ SMKNTDCKYL CIASGTKVAL DATA SEQUENCE FNRLRSQTVS TRYLHVEGNA FHASSTKWGA FTIHLFDDER GLQETDNFAV DATA SEQUENCE RDGFVYYGSV VKLVDSVTGI ALPRLRIRKV DKQQVILDAS CSEEPVSQLH DATA SEQUENCE KCAFQMIDNE LVYLCLSHDK IIQHQATAIN EHRHQINDGA AWTIISTDKA DATA SEQUENCE EYRFFEAMGQ VANPISPCPV VGSLEVDGHG EASRVELHGR DFKPNLKVWF DATA SEQUENCE GATPVETTFR SEESLHCSIP PVSQVRNEQT HWMFTNRTTG DVEVPISLVR DATA SEQUENCE DDGVVYSSGL TFSYKS 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 195 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.084 176.094 -0.017 0.000 1.182 195 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 195 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 196 Q N 0.892 120.678 119.800 -0.023 0.000 2.311 196 Q HA -0.188 4.151 4.340 -0.001 0.000 0.178 196 Q C 0.625 176.604 176.000 -0.034 0.000 0.596 196 Q CA 1.271 57.048 55.803 -0.043 0.000 1.377 196 Q CB -0.688 28.017 28.738 -0.056 0.000 1.372 196 Q HN 1.398 nan 8.270 nan 0.000 0.896 197 S N 0.527 116.227 115.700 0.000 0.000 2.546 197 S HA 0.180 4.649 4.470 -0.001 0.000 0.290 197 S C 0.247 174.881 174.600 0.057 0.000 1.290 197 S CA -0.142 58.081 58.200 0.038 0.000 1.069 197 S CB 0.556 63.793 63.200 0.061 0.000 0.846 197 S HN 0.345 nan 8.310 nan 0.000 0.495 198 L N 5.389 126.654 121.223 0.069 0.000 2.559 198 L HA 0.205 4.545 4.340 -0.001 0.000 0.282 198 L C 0.565 177.571 176.870 0.226 0.000 1.232 198 L CA 1.278 56.142 54.840 0.041 0.000 0.885 198 L CB 0.275 42.232 42.059 -0.170 0.000 1.131 198 L HN 0.798 nan 8.230 nan 0.000 0.498 199 T N 3.773 118.416 114.554 0.149 0.000 2.794 199 T HA 0.151 4.500 4.350 -0.001 0.000 0.280 199 T C 1.180 176.049 174.700 0.282 0.000 0.987 199 T CA 0.135 62.363 62.100 0.213 0.000 0.993 199 T CB 1.612 70.548 68.868 0.113 0.000 0.939 199 T HN 0.852 nan 8.240 nan 0.000 0.449 200 S N 2.906 118.832 115.700 0.378 0.000 2.393 200 S HA -0.195 4.274 4.470 -0.001 0.000 0.234 200 S C 1.692 176.456 174.600 0.274 0.000 1.064 200 S CA 1.858 60.297 58.200 0.399 0.000 1.088 200 S CB -0.242 63.125 63.200 0.278 0.000 0.939 200 S HN 0.730 nan 8.310 nan 0.000 0.448 201 D N -0.041 120.474 120.400 0.192 0.000 2.117 201 D HA -0.070 4.570 4.640 -0.001 0.000 0.197 201 D C 2.220 178.616 176.300 0.160 0.000 0.987 201 D CA 0.927 55.021 54.000 0.156 0.000 0.829 201 D CB -0.290 40.578 40.800 0.114 0.000 0.961 201 D HN 0.185 nan 8.370 nan 0.000 0.460 202 R N 0.090 120.672 120.500 0.137 0.000 2.120 202 R HA -0.056 4.284 4.340 -0.001 0.000 0.234 202 R C 2.008 178.408 176.300 0.167 0.000 1.123 202 R CA 0.703 56.877 56.100 0.123 0.000 0.975 202 R CB -0.373 29.956 30.300 0.047 0.000 0.866 202 R HN 0.102 nan 8.270 nan 0.000 0.446 203 M N -0.226 119.457 119.600 0.138 0.000 2.132 203 M HA -0.015 4.464 4.480 -0.001 0.000 0.263 203 M C 1.539 178.020 176.300 0.301 0.000 1.065 203 M CA 1.664 57.049 55.300 0.142 0.000 1.122 203 M CB -0.105 32.509 32.600 0.024 0.000 1.365 203 M HN 0.147 nan 8.290 nan 0.000 0.411 204 I N -0.076 120.657 120.570 0.272 0.000 2.286 204 I HA -0.252 3.918 4.170 -0.001 0.000 0.248 204 I C 2.049 178.287 176.117 0.202 0.000 1.115 204 I CA 1.611 63.055 61.300 0.240 0.000 1.392 204 I CB -1.003 37.113 38.000 0.193 0.000 1.065 204 I HN 0.354 nan 8.210 nan 0.000 0.418 205 D N 1.307 121.846 120.400 0.232 0.000 2.104 205 D HA -0.288 4.352 4.640 -0.001 0.000 0.194 205 D C 2.076 178.568 176.300 0.321 0.000 0.994 205 D CA 1.581 55.736 54.000 0.258 0.000 0.830 205 D CB -0.223 40.755 40.800 0.298 0.000 0.959 205 D HN 0.284 nan 8.370 nan 0.000 0.452 206 F N 0.826 120.935 119.950 0.265 0.000 2.075 206 F HA -0.072 4.454 4.527 -0.001 0.000 0.297 206 F C 2.052 177.886 175.800 0.057 0.000 1.113 206 F CA 1.357 59.495 58.000 0.231 0.000 1.218 206 F CB -0.455 38.690 39.000 0.241 0.000 0.984 206 F HN 0.003 nan 8.300 nan 0.000 0.472 207 L N 0.207 121.369 121.223 -0.101 0.000 2.079 207 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 207 L C 2.696 179.411 176.870 -0.259 0.000 1.081 207 L CA 1.610 56.302 54.840 -0.246 0.000 0.752 207 L CB -1.175 40.967 42.059 0.138 0.000 0.896 207 L HN 0.388 nan 8.230 nan 0.000 0.433 208 S N -1.125 114.495 115.700 -0.134 0.000 2.515 208 S HA -0.045 4.424 4.470 -0.001 0.000 0.231 208 S C 1.114 175.567 174.600 -0.246 0.000 0.987 208 S CA 0.555 58.679 58.200 -0.127 0.000 0.936 208 S CB -0.149 63.032 63.200 -0.032 0.000 0.766 208 S HN 0.432 nan 8.310 nan 0.000 0.528 209 N N 0.751 119.200 118.700 -0.417 0.000 2.497 209 N HA 0.285 5.024 4.740 -0.001 0.000 0.284 209 N C 0.445 175.500 175.510 -0.760 0.000 1.459 209 N CA -0.143 52.523 53.050 -0.642 0.000 0.899 209 N CB 0.823 38.670 38.487 -1.066 0.000 1.316 209 N HN 0.397 nan 8.380 nan 0.000 0.500 210 K N 1.354 121.345 120.400 -0.682 0.000 2.020 210 K HA -0.195 4.125 4.320 -0.001 0.000 0.212 210 K C 1.693 178.022 176.600 -0.451 0.000 1.050 210 K CA 1.597 57.441 56.287 -0.738 0.000 0.929 210 K CB 0.211 32.368 32.500 -0.572 0.000 0.714 210 K HN 0.247 nan 8.250 nan 0.000 0.443 211 E N 0.344 120.340 120.200 -0.339 0.000 2.058 211 E HA -0.292 4.058 4.350 -0.001 0.000 0.194 211 E C 1.906 178.365 176.600 -0.236 0.000 0.997 211 E CA 1.716 57.976 56.400 -0.232 0.000 0.801 211 E CB -0.006 29.588 29.700 -0.177 0.000 0.746 211 E HN 0.090 nan 8.360 nan 0.000 0.450 212 K N -0.333 119.867 120.400 -0.334 0.000 2.097 212 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 212 K C 1.720 178.210 176.600 -0.183 0.000 1.050 212 K CA 1.662 57.776 56.287 -0.288 0.000 0.938 212 K CB -0.282 31.962 32.500 -0.426 0.000 0.718 212 K HN 0.358 nan 8.250 nan 0.000 0.442 213 Y N 0.127 120.208 120.300 -0.365 0.000 2.262 213 Y HA 0.091 4.640 4.550 -0.001 0.000 0.295 213 Y C 0.673 176.269 175.900 -0.508 0.000 1.121 213 Y CA -0.348 57.414 58.100 -0.562 0.000 1.144 213 Y CB 0.037 37.833 38.460 -1.106 0.000 1.043 213 Y HN 0.063 nan 8.280 nan 0.000 0.528 214 E N 0.970 121.054 120.200 -0.193 0.000 2.608 214 E HA -0.074 4.275 4.350 -0.001 0.000 0.259 214 E C -1.138 175.260 176.600 -0.338 0.000 0.951 214 E CA -0.337 55.973 56.400 -0.149 0.000 0.945 214 E CB 0.383 30.058 29.700 -0.041 0.000 0.916 214 E HN 0.187 nan 8.360 nan 0.000 0.477 215 C N 4.839 123.738 119.300 -0.667 0.000 2.307 215 C HA 0.411 4.871 4.460 -0.001 0.000 0.340 215 C C -0.348 174.336 174.990 -0.511 0.000 1.275 215 C CA -0.750 57.579 59.018 -1.148 0.000 1.811 215 C CB 0.027 26.235 27.740 -2.554 0.000 2.372 215 C HN 0.423 nan 8.230 nan 0.000 0.531 216 V N 5.802 125.764 119.914 0.079 0.000 2.487 216 V HA 0.543 4.662 4.120 -0.001 0.000 0.298 216 V C -0.352 175.997 176.094 0.425 0.000 1.028 216 V CA -0.406 62.038 62.300 0.240 0.000 0.860 216 V CB 1.697 33.612 31.823 0.153 0.000 0.991 216 V HN 0.793 nan 8.190 nan 0.000 0.427 217 I N 3.510 124.248 120.570 0.280 0.000 2.466 217 I HA 0.643 4.812 4.170 -0.001 0.000 0.289 217 I C -0.401 175.762 176.117 0.077 0.000 1.026 217 I CA 0.269 61.644 61.300 0.125 0.000 1.078 217 I CB 1.854 39.785 38.000 -0.116 0.000 1.249 217 I HN 0.663 nan 8.210 nan 0.000 0.429 218 S N 7.519 123.264 115.700 0.075 0.000 2.500 218 S HA 0.660 5.130 4.470 -0.001 0.000 0.301 218 S C -0.649 173.937 174.600 -0.023 0.000 1.092 218 S CA -0.484 57.689 58.200 -0.046 0.000 1.030 218 S CB 1.718 64.880 63.200 -0.064 0.000 1.031 218 S HN 0.423 nan 8.310 nan 0.000 0.483 219 I N 3.097 123.552 120.570 -0.192 0.000 2.406 219 I HA 0.517 4.687 4.170 -0.001 0.000 0.290 219 I C -1.333 174.628 176.117 -0.260 0.000 0.999 219 I CA -0.434 60.856 61.300 -0.017 0.000 1.124 219 I CB 1.100 39.202 38.000 0.169 0.000 1.289 219 I HN 0.457 nan 8.210 nan 0.000 0.441 220 F N 5.098 125.160 119.950 0.188 0.000 2.532 220 F HA 0.648 5.174 4.527 -0.001 0.000 0.321 220 F C 0.297 176.357 175.800 0.433 0.000 1.089 220 F CA -0.569 57.531 58.000 0.167 0.000 0.926 220 F CB 1.363 40.334 39.000 -0.048 0.000 1.168 220 F HN 0.488 nan 8.300 nan 0.000 0.459 221 H N -0.123 119.277 119.070 0.549 0.000 2.932 221 H HA 0.797 5.352 4.556 -0.001 0.000 0.307 221 H C -1.731 173.711 175.328 0.190 0.000 1.391 221 H CA -1.368 54.891 56.048 0.352 0.000 1.130 221 H CB 1.035 30.893 29.762 0.160 0.000 1.836 221 H HN 0.799 nan 8.280 nan 0.000 0.522 222 A N 0.885 123.819 122.820 0.190 0.000 2.302 222 A HA 0.271 4.590 4.320 -0.001 0.000 0.285 222 A C 0.871 178.581 177.584 0.211 0.000 1.105 222 A CA -0.605 51.491 52.037 0.098 0.000 0.816 222 A CB 0.629 19.646 19.000 0.029 0.000 1.067 222 A HN 0.719 nan 8.150 nan 0.000 0.489 223 K N 0.112 120.601 120.400 0.148 0.000 2.432 223 K HA 0.164 4.483 4.320 -0.001 0.000 0.196 223 K C -0.126 176.605 176.600 0.218 0.000 1.038 223 K CA 0.538 56.957 56.287 0.220 0.000 0.986 223 K CB 0.083 32.678 32.500 0.158 0.000 0.782 223 K HN 0.381 nan 8.250 nan 0.000 0.485 224 V N -0.188 119.782 119.914 0.094 0.000 3.078 224 V HA 0.676 4.795 4.120 -0.001 0.000 0.311 224 V C -1.735 174.337 176.094 -0.037 0.000 1.138 224 V CA -0.932 61.383 62.300 0.025 0.000 1.007 224 V CB 2.140 34.005 31.823 0.071 0.000 1.045 224 V HN 0.078 nan 8.190 nan 0.000 0.432 225 A N 2.949 125.751 122.820 -0.030 0.000 2.437 225 A HA 0.652 4.972 4.320 -0.001 0.000 0.293 225 A C -0.882 176.769 177.584 0.112 0.000 1.038 225 A CA -0.491 51.557 52.037 0.018 0.000 0.708 225 A CB 1.545 20.462 19.000 -0.139 0.000 1.251 225 A HN 0.794 nan 8.150 nan 0.000 0.409 226 Q N 2.309 122.202 119.800 0.155 0.000 2.313 226 Q HA 0.280 4.619 4.340 -0.001 0.000 0.266 226 Q C 0.330 176.388 176.000 0.097 0.000 0.989 226 Q CA -0.276 55.595 55.803 0.113 0.000 0.890 226 Q CB 0.721 29.535 28.738 0.126 0.000 1.200 226 Q HN 0.711 nan 8.270 nan 0.000 0.396 227 K N 1.715 122.100 120.400 -0.027 0.000 2.168 227 K HA 0.297 4.616 4.320 -0.001 0.000 0.258 227 K C -0.954 175.492 176.600 -0.257 0.000 1.010 227 K CA -0.499 55.699 56.287 -0.148 0.000 0.929 227 K CB 1.109 33.427 32.500 -0.303 0.000 0.998 227 K HN 0.422 nan 8.250 nan 0.000 0.479 228 S N 1.352 116.913 115.700 -0.232 0.000 2.437 228 S HA 0.302 4.771 4.470 -0.001 0.000 0.305 228 S C -1.199 173.244 174.600 -0.262 0.000 1.109 228 S CA -0.631 57.461 58.200 -0.179 0.000 1.099 228 S CB 0.233 63.407 63.200 -0.043 0.000 1.004 228 S HN 0.455 nan 8.310 nan 0.000 0.475 229 Y N 1.617 121.915 120.300 -0.003 0.000 2.352 229 Y HA 0.567 5.116 4.550 -0.001 0.000 0.326 229 Y C 1.355 177.242 175.900 -0.022 0.000 1.166 229 Y CA 0.511 58.607 58.100 -0.008 0.000 1.182 229 Y CB 1.043 39.497 38.460 -0.010 0.000 1.216 229 Y HN 1.005 nan 8.280 nan 0.000 0.474 230 G N 2.231 111.126 108.800 0.158 0.000 2.566 230 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.280 230 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.280 230 G C 0.711 175.625 174.900 0.024 0.000 1.225 230 G CA 0.449 45.590 45.100 0.070 0.000 0.966 230 G HN 0.687 nan 8.290 nan 0.000 0.560 231 N N 2.232 120.926 118.700 -0.009 0.000 2.446 231 N HA 0.041 4.781 4.740 -0.001 0.000 0.179 231 N C 1.338 176.779 175.510 -0.115 0.000 1.054 231 N CA 1.237 54.259 53.050 -0.046 0.000 0.905 231 N CB -0.189 38.272 38.487 -0.044 0.000 0.973 231 N HN 0.893 nan 8.380 nan 0.000 0.448 232 E N 1.157 121.292 120.200 -0.109 0.000 2.461 232 E HA -0.010 4.339 4.350 -0.001 0.000 0.263 232 E C -0.633 175.772 176.600 -0.325 0.000 1.143 232 E CA 0.378 56.667 56.400 -0.184 0.000 0.994 232 E CB 0.441 30.071 29.700 -0.117 0.000 0.973 232 E HN -0.076 nan 8.360 nan 0.000 0.457 233 K N 1.582 121.694 120.400 -0.480 0.000 2.640 233 K HA 0.289 4.608 4.320 -0.001 0.000 0.245 233 K C -1.023 175.141 176.600 -0.727 0.000 0.962 233 K CA -0.399 55.426 56.287 -0.769 0.000 0.896 233 K CB 1.649 33.498 32.500 -1.086 0.000 1.147 233 K HN 0.340 nan 8.250 nan 0.000 0.445 234 R N 3.093 123.362 120.500 -0.385 0.000 2.233 234 R HA 0.286 4.625 4.340 -0.001 0.000 0.334 234 R C -0.559 175.708 176.300 -0.055 0.000 1.037 234 R CA -0.431 55.529 56.100 -0.233 0.000 0.920 234 R CB 0.397 30.665 30.300 -0.053 0.000 1.137 234 R HN 0.394 nan 8.270 nan 0.000 0.492 235 F N 2.630 122.596 119.950 0.026 0.000 2.459 235 F HA 0.174 4.701 4.527 -0.001 0.000 0.346 235 F C 0.791 176.701 175.800 0.183 0.000 1.128 235 F CA -0.622 57.390 58.000 0.020 0.000 1.268 235 F CB 0.574 39.573 39.000 -0.002 0.000 1.161 235 F HN 0.303 nan 8.300 nan 0.000 0.583 236 F N 2.106 122.236 119.950 0.299 0.000 2.571 236 F HA 0.176 4.703 4.527 -0.001 0.000 0.384 236 F C 0.534 176.395 175.800 0.103 0.000 1.058 236 F CA -0.463 57.646 58.000 0.183 0.000 1.200 236 F CB 0.339 39.440 39.000 0.169 0.000 1.077 236 F HN 0.325 nan 8.300 nan 0.000 0.558 237 C N 7.541 126.989 119.300 0.247 0.000 2.482 237 C HA 0.505 4.964 4.460 -0.001 0.000 0.317 237 C C -2.126 172.895 174.990 0.051 0.000 1.197 237 C CA -2.049 57.000 59.018 0.051 0.000 1.432 237 C CB 1.253 28.907 27.740 -0.143 0.000 2.062 237 C HN 0.572 nan 8.230 nan 0.000 0.471 238 P HA 0.280 nan 4.420 nan 0.000 0.273 238 P C -2.794 174.262 177.300 -0.407 0.000 1.250 238 P CA -1.017 61.688 63.100 -0.658 0.000 0.793 238 P CB -0.005 30.531 31.700 -1.941 0.000 1.011 239 P HA 0.243 nan 4.420 nan 0.000 0.276 239 P C -2.579 174.878 177.300 0.262 0.000 1.235 239 P CA -1.669 61.461 63.100 0.050 0.000 0.772 239 P CB -0.689 31.028 31.700 0.028 0.000 0.871 240 P HA 0.017 nan 4.420 nan 0.000 0.266 240 P C -0.232 177.222 177.300 0.256 0.000 1.195 240 P CA 0.400 63.721 63.100 0.369 0.000 0.768 240 P CB 0.236 32.116 31.700 0.300 0.000 0.838 241 C N 2.074 121.539 119.300 0.274 0.000 3.241 241 C HA 0.794 5.254 4.460 -0.001 0.000 0.312 241 C C -1.070 173.954 174.990 0.057 0.000 1.350 241 C CA -0.976 58.022 59.018 -0.034 0.000 1.415 241 C CB 0.703 28.321 27.740 -0.203 0.000 1.770 241 C HN 0.420 nan 8.230 nan 0.000 0.466 242 I N 0.801 121.258 120.570 -0.189 0.000 2.582 242 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 242 I C -1.436 174.643 176.117 -0.064 0.000 1.066 242 I CA -0.402 60.918 61.300 0.033 0.000 1.053 242 I CB 1.890 39.940 38.000 0.084 0.000 1.241 242 I HN 0.663 nan 8.210 nan 0.000 0.421 243 Y N 5.195 125.578 120.300 0.138 0.000 2.364 243 Y HA 0.497 5.047 4.550 -0.001 0.000 0.340 243 Y C -0.249 175.649 175.900 -0.003 0.000 0.975 243 Y CA -0.728 57.455 58.100 0.139 0.000 1.089 243 Y CB 1.916 40.494 38.460 0.198 0.000 1.192 243 Y HN 0.275 nan 8.280 nan 0.000 0.454 244 L N 5.908 127.141 121.223 0.016 0.000 2.287 244 L HA 0.455 4.794 4.340 -0.001 0.000 0.280 244 L C -0.488 176.361 176.870 -0.034 0.000 1.055 244 L CA -0.177 54.462 54.840 -0.335 0.000 0.863 244 L CB 0.103 41.614 42.059 -0.913 0.000 1.245 244 L HN 0.565 nan 8.230 nan 0.000 0.432 245 I N 2.116 122.790 120.570 0.173 0.000 2.577 245 I HA 0.661 4.831 4.170 -0.001 0.000 0.300 245 I C 0.836 177.150 176.117 0.330 0.000 0.990 245 I CA -0.226 61.208 61.300 0.222 0.000 1.283 245 I CB 1.624 39.713 38.000 0.148 0.000 1.411 245 I HN 0.694 nan 8.210 nan 0.000 0.515 246 G N 3.579 112.519 108.800 0.233 0.000 2.719 246 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.686 246 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.686 246 G C -0.139 174.868 174.900 0.178 0.000 1.201 246 G CA -0.553 44.651 45.100 0.172 0.000 0.768 246 G HN 0.668 nan 8.290 nan 0.000 0.629 247 Q N 0.653 120.495 119.800 0.071 0.000 2.124 247 Q HA -0.044 4.296 4.340 -0.001 0.000 0.202 247 Q C 2.937 178.930 176.000 -0.011 0.000 0.977 247 Q CA 1.740 57.572 55.803 0.049 0.000 0.850 247 Q CB -0.224 28.525 28.738 0.018 0.000 0.901 247 Q HN 1.245 nan 8.270 nan 0.000 0.429 248 G N 0.537 109.291 108.800 -0.077 0.000 2.596 248 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.223 248 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.223 248 G C 0.637 175.357 174.900 -0.300 0.000 1.120 248 G CA 1.112 46.095 45.100 -0.194 0.000 0.752 248 G HN 0.447 nan 8.290 nan 0.000 0.596 249 W N 0.240 121.361 121.300 -0.297 0.000 2.425 249 W HA 0.150 4.810 4.660 -0.001 0.000 0.277 249 W C 2.665 178.840 176.519 -0.574 0.000 1.231 249 W CA 1.016 58.051 57.345 -0.517 0.000 1.248 249 W CB 0.121 28.993 29.460 -0.979 0.000 1.117 249 W HN 0.154 nan 8.180 nan 0.000 0.568 250 K N 0.417 120.679 120.400 -0.230 0.000 2.167 250 K HA -0.079 4.240 4.320 -0.001 0.000 0.203 250 K C 1.767 178.366 176.600 -0.002 0.000 1.052 250 K CA 0.830 57.077 56.287 -0.067 0.000 0.956 250 K CB -0.281 32.254 32.500 0.059 0.000 0.735 250 K HN 0.168 nan 8.250 nan 0.000 0.451 251 L N 0.830 122.047 121.223 -0.011 0.000 2.046 251 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 251 L C 2.588 179.457 176.870 -0.001 0.000 1.077 251 L CA 1.302 56.149 54.840 0.013 0.000 0.747 251 L CB -0.456 41.624 42.059 0.035 0.000 0.896 251 L HN 0.172 nan 8.230 nan 0.000 0.432 252 K N 0.933 121.323 120.400 -0.016 0.000 2.057 252 K HA -0.242 4.078 4.320 -0.001 0.000 0.207 252 K C 2.244 178.856 176.600 0.020 0.000 1.049 252 K CA 1.481 57.778 56.287 0.017 0.000 0.931 252 K CB 0.015 32.540 32.500 0.042 0.000 0.714 252 K HN 0.091 nan 8.250 nan 0.000 0.440 253 K N 0.428 120.862 120.400 0.057 0.000 2.032 253 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 253 K C 1.359 177.931 176.600 -0.047 0.000 1.048 253 K CA 2.160 58.473 56.287 0.043 0.000 0.927 253 K CB -0.045 32.550 32.500 0.157 0.000 0.712 253 K HN 0.205 nan 8.250 nan 0.000 0.441 254 D N 0.466 120.862 120.400 -0.007 0.000 2.078 254 D HA -0.151 4.489 4.640 -0.001 0.000 0.193 254 D C 1.956 178.237 176.300 -0.032 0.000 0.990 254 D CA 1.209 55.204 54.000 -0.009 0.000 0.827 254 D CB -0.420 40.388 40.800 0.013 0.000 0.975 254 D HN 0.168 nan 8.370 nan 0.000 0.451 255 R N 0.308 120.786 120.500 -0.035 0.000 2.332 255 R HA -0.096 4.243 4.340 -0.001 0.000 0.239 255 R C 2.064 178.323 176.300 -0.069 0.000 1.160 255 R CA 0.329 56.403 56.100 -0.044 0.000 1.020 255 R CB -0.121 30.151 30.300 -0.046 0.000 0.859 255 R HN 0.122 nan 8.270 nan 0.000 0.478 256 V N -0.684 119.151 119.914 -0.132 0.000 2.391 256 V HA -0.017 4.102 4.120 -0.001 0.000 0.237 256 V C 2.181 178.209 176.094 -0.111 0.000 1.046 256 V CA 1.491 63.655 62.300 -0.226 0.000 1.053 256 V CB -0.565 30.890 31.823 -0.612 0.000 0.704 256 V HN 0.365 nan 8.190 nan 0.000 0.475 257 A N -0.546 122.208 122.820 -0.111 0.000 1.958 257 A HA -0.327 3.993 4.320 -0.001 0.000 0.221 257 A C 2.110 179.771 177.584 0.129 0.000 1.178 257 A CA 2.378 54.403 52.037 -0.021 0.000 0.642 257 A CB -0.478 18.509 19.000 -0.021 0.000 0.816 257 A HN 0.684 nan 8.150 nan 0.000 0.453 258 Q N -1.699 118.140 119.800 0.064 0.000 2.089 258 Q HA 0.047 4.387 4.340 -0.001 0.000 0.195 258 Q C 1.744 177.780 176.000 0.059 0.000 0.963 258 Q CA 0.899 56.740 55.803 0.063 0.000 0.834 258 Q CB -0.205 28.549 28.738 0.027 0.000 0.906 258 Q HN 0.506 nan 8.270 nan 0.000 0.452 259 L N 0.776 122.024 121.223 0.041 0.000 2.622 259 L HA -0.085 4.254 4.340 -0.001 0.000 0.233 259 L C 1.512 178.426 176.870 0.072 0.000 1.156 259 L CA 1.046 55.904 54.840 0.030 0.000 0.866 259 L CB -0.606 41.457 42.059 0.007 0.000 0.980 259 L HN 0.197 nan 8.230 nan 0.000 0.448 260 Y N 0.836 121.113 120.300 -0.039 0.000 2.170 260 Y HA 0.028 4.577 4.550 -0.001 0.000 0.280 260 Y C 1.252 177.143 175.900 -0.014 0.000 1.097 260 Y CA 0.689 58.772 58.100 -0.028 0.000 1.087 260 Y CB -0.334 38.105 38.460 -0.035 0.000 1.016 260 Y HN 0.022 nan 8.280 nan 0.000 0.485 261 K N 2.519 122.770 120.400 -0.249 0.000 2.215 261 K HA 0.069 4.389 4.320 -0.001 0.000 0.209 261 K C -0.767 175.713 176.600 -0.200 0.000 1.135 261 K CA 0.586 56.658 56.287 -0.358 0.000 1.245 261 K CB -0.811 31.633 32.500 -0.093 0.000 1.129 261 K HN 0.292 nan 8.250 nan 0.000 0.225 281 Q N 1.534 121.380 119.800 0.077 0.000 1.867 281 Q HA -0.289 4.051 4.340 -0.001 0.000 0.243 281 Q C 0.938 176.965 176.000 0.044 0.000 1.036 281 Q CA 1.976 57.834 55.803 0.091 0.000 0.889 281 Q CB -0.624 28.150 28.738 0.060 0.000 0.983 281 Q HN 0.333 nan 8.270 nan 0.000 0.418 282 Q N 0.842 120.638 119.800 -0.005 0.000 2.534 282 Q HA 0.348 4.688 4.340 -0.001 0.000 0.223 282 Q C -0.888 175.054 176.000 -0.096 0.000 1.239 282 Q CA 0.041 55.804 55.803 -0.066 0.000 0.936 282 Q CB 0.363 29.084 28.738 -0.027 0.000 1.457 282 Q HN 0.501 nan 8.270 nan 0.000 0.547 283 A N 3.100 125.792 122.820 -0.213 0.000 2.842 283 A HA 0.139 4.458 4.320 -0.001 0.000 0.298 283 A C 0.832 178.323 177.584 -0.155 0.000 1.293 283 A CA -0.141 51.805 52.037 -0.152 0.000 0.959 283 A CB -0.029 18.889 19.000 -0.137 0.000 1.119 283 A HN 0.655 nan 8.150 nan 0.000 0.564 284 T N -3.119 111.360 114.554 -0.125 0.000 3.174 284 T HA 0.291 4.640 4.350 -0.001 0.000 0.269 284 T C 0.084 174.897 174.700 0.188 0.000 1.017 284 T CA -0.256 61.817 62.100 -0.044 0.000 0.899 284 T CB -0.199 68.590 68.868 -0.132 0.000 1.077 284 T HN 0.494 nan 8.240 nan 0.000 0.552 285 E N 1.055 121.334 120.200 0.132 0.000 2.280 285 E HA 0.480 4.830 4.350 -0.001 0.000 0.264 285 E C -0.530 176.105 176.600 0.059 0.000 1.064 285 E CA -1.103 55.335 56.400 0.064 0.000 0.900 285 E CB 0.893 30.577 29.700 -0.027 0.000 1.123 285 E HN 0.095 nan 8.360 nan 0.000 0.418 286 L N 1.766 122.897 121.223 -0.153 0.000 2.326 286 L HA 0.317 4.657 4.340 -0.001 0.000 0.278 286 L C -0.359 176.430 176.870 -0.134 0.000 1.092 286 L CA -0.370 54.338 54.840 -0.220 0.000 0.810 286 L CB 1.048 42.804 42.059 -0.505 0.000 1.153 286 L HN 0.326 nan 8.230 nan 0.000 0.439 287 V N 2.835 122.783 119.914 0.056 0.000 2.443 287 V HA 0.738 4.857 4.120 -0.001 0.000 0.293 287 V C 0.124 176.252 176.094 0.056 0.000 1.021 287 V CA -0.638 61.670 62.300 0.013 0.000 0.848 287 V CB 1.586 33.375 31.823 -0.057 0.000 0.998 287 V HN 0.925 nan 8.190 nan 0.000 0.424 288 A N 4.868 127.666 122.820 -0.037 0.000 2.374 288 A HA 0.946 5.266 4.320 -0.001 0.000 0.317 288 A C -1.561 175.720 177.584 -0.506 0.000 1.094 288 A CA -0.521 51.373 52.037 -0.238 0.000 0.765 288 A CB 1.319 20.230 19.000 -0.148 0.000 1.268 288 A HN 0.737 nan 8.150 nan 0.000 0.438 289 Y N 0.255 120.476 120.300 -0.132 0.000 2.477 289 Y HA 0.683 5.233 4.550 -0.001 0.000 0.347 289 Y C -0.303 175.513 175.900 -0.141 0.000 0.981 289 Y CA -0.633 57.418 58.100 -0.082 0.000 1.033 289 Y CB 2.415 40.889 38.460 0.024 0.000 1.245 289 Y HN 0.702 nan 8.280 nan 0.000 0.455 290 I N 1.404 122.022 120.570 0.080 0.000 2.686 290 I HA 0.877 5.046 4.170 -0.001 0.000 0.295 290 I C -0.711 175.429 176.117 0.040 0.000 1.114 290 I CA -0.307 61.008 61.300 0.026 0.000 1.038 290 I CB 2.061 40.061 38.000 -0.001 0.000 1.238 290 I HN 0.770 nan 8.210 nan 0.000 0.420 291 G N 6.391 115.218 108.800 0.045 0.000 2.684 291 G HA2 0.495 4.455 3.960 -0.001 0.000 0.290 291 G HA3 0.495 4.455 3.960 -0.001 0.000 0.290 291 G C -1.454 173.489 174.900 0.071 0.000 1.425 291 G CA -0.721 44.396 45.100 0.029 0.000 0.822 291 G HN 0.524 nan 8.290 nan 0.000 0.482 292 I N 1.909 122.501 120.570 0.037 0.000 2.416 292 I HA 0.389 4.558 4.170 -0.001 0.000 0.288 292 I C 1.471 177.620 176.117 0.053 0.000 1.051 292 I CA 0.976 62.318 61.300 0.070 0.000 1.375 292 I CB 0.602 38.528 38.000 -0.123 0.000 1.407 292 I HN 1.097 nan 8.210 nan 0.000 0.516 293 G N 5.142 114.018 108.800 0.126 0.000 2.614 293 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.303 293 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.303 293 G C 0.620 175.544 174.900 0.040 0.000 1.270 293 G CA 0.449 45.599 45.100 0.083 0.000 0.988 293 G HN 0.562 nan 8.290 nan 0.000 0.551 294 S N 1.272 116.983 115.700 0.018 0.000 2.511 294 S HA 0.235 4.704 4.470 -0.001 0.000 0.214 294 S C 0.642 175.235 174.600 -0.012 0.000 0.997 294 S CA 0.941 59.142 58.200 0.002 0.000 0.908 294 S CB -0.037 63.163 63.200 -0.001 0.000 0.803 294 S HN 1.000 nan 8.310 nan 0.000 0.504 295 D N 1.107 121.495 120.400 -0.021 0.000 2.400 295 D HA 0.103 4.743 4.640 -0.001 0.000 0.238 295 D C 0.242 176.516 176.300 -0.045 0.000 1.157 295 D CA 0.219 54.198 54.000 -0.035 0.000 0.889 295 D CB 0.278 41.050 40.800 -0.047 0.000 1.199 295 D HN -0.111 nan 8.370 nan 0.000 0.436 296 T N -0.704 113.818 114.554 -0.053 0.000 3.132 296 T HA 0.070 4.420 4.350 -0.001 0.000 0.274 296 T C 1.623 176.273 174.700 -0.084 0.000 1.011 296 T CA 0.129 62.186 62.100 -0.071 0.000 0.899 296 T CB -0.128 68.695 68.868 -0.074 0.000 1.089 296 T HN 0.543 nan 8.240 nan 0.000 0.543 297 S N 2.310 117.965 115.700 -0.075 0.000 2.344 297 S HA -0.086 4.384 4.470 -0.001 0.000 0.217 297 S C 1.550 176.100 174.600 -0.082 0.000 1.033 297 S CA 0.729 58.885 58.200 -0.073 0.000 1.017 297 S CB -0.344 62.816 63.200 -0.067 0.000 0.941 297 S HN 0.445 nan 8.310 nan 0.000 0.430 298 E N 1.177 121.318 120.200 -0.099 0.000 2.320 298 E HA 0.078 4.427 4.350 -0.001 0.000 0.189 298 E C -0.335 176.209 176.600 -0.092 0.000 1.100 298 E CA -0.376 55.957 56.400 -0.111 0.000 1.009 298 E CB -0.014 29.569 29.700 -0.195 0.000 1.145 298 E HN 0.238 nan 8.360 nan 0.000 0.454 299 R N 1.939 122.385 120.500 -0.090 0.000 2.637 299 R HA 0.002 4.342 4.340 -0.001 0.000 0.331 299 R C -0.186 176.090 176.300 -0.040 0.000 1.166 299 R CA 0.470 56.523 56.100 -0.079 0.000 0.993 299 R CB -0.227 29.977 30.300 -0.161 0.000 1.012 299 R HN 0.387 nan 8.270 nan 0.000 0.461 300 Q N 1.658 121.460 119.800 0.003 0.000 2.327 300 Q HA 0.052 4.391 4.340 -0.001 0.000 0.254 300 Q C 0.063 176.152 176.000 0.149 0.000 0.952 300 Q CA -0.026 55.801 55.803 0.039 0.000 0.884 300 Q CB 1.386 30.118 28.738 -0.010 0.000 1.224 300 Q HN 0.385 nan 8.270 nan 0.000 0.422 301 Q N 2.375 122.293 119.800 0.196 0.000 2.314 301 Q HA 0.239 4.578 4.340 -0.001 0.000 0.258 301 Q C -1.186 174.811 176.000 -0.006 0.000 0.954 301 Q CA -0.274 55.664 55.803 0.226 0.000 0.890 301 Q CB 0.622 29.504 28.738 0.239 0.000 1.210 301 Q HN 0.545 nan 8.270 nan 0.000 0.410 302 L N 4.943 126.089 121.223 -0.128 0.000 2.331 302 L HA 0.087 4.426 4.340 -0.001 0.000 0.278 302 L C 1.077 177.790 176.870 -0.261 0.000 1.106 302 L CA -0.578 54.108 54.840 -0.256 0.000 0.824 302 L CB 0.681 42.499 42.059 -0.401 0.000 1.142 302 L HN 0.916 nan 8.230 nan 0.000 0.443 303 D N 3.523 123.764 120.400 -0.265 0.000 1.706 303 D HA -0.086 4.553 4.640 -0.001 0.000 0.299 303 D C 0.272 176.527 176.300 -0.076 0.000 1.173 303 D CA 0.822 54.733 54.000 -0.148 0.000 1.020 303 D CB 0.011 40.730 40.800 -0.136 0.000 1.690 303 D HN 0.315 nan 8.370 nan 0.000 0.585 320 N N 0.962 119.677 118.700 0.025 0.000 2.378 320 N HA 0.225 4.964 4.740 -0.001 0.000 0.243 320 N C -0.323 175.245 175.510 0.097 0.000 1.137 320 N CA -0.003 53.081 53.050 0.056 0.000 0.862 320 N CB 0.366 38.874 38.487 0.035 0.000 1.116 320 N HN 0.155 nan 8.380 nan 0.000 0.499 321 I N 1.902 122.530 120.570 0.096 0.000 2.291 321 I HA 0.079 4.248 4.170 -0.001 0.000 0.292 321 I C 0.966 177.166 176.117 0.139 0.000 1.064 321 I CA -0.935 60.448 61.300 0.139 0.000 1.269 321 I CB 0.435 38.520 38.000 0.141 0.000 1.418 321 I HN 0.113 nan 8.210 nan 0.000 0.485 322 Y N 4.622 124.945 120.300 0.039 0.000 2.457 322 Y HA 0.075 4.625 4.550 -0.001 0.000 0.292 322 Y C 0.231 176.113 175.900 -0.030 0.000 1.125 322 Y CA 0.799 58.905 58.100 0.011 0.000 1.254 322 Y CB 0.319 38.794 38.460 0.025 0.000 1.012 322 Y HN 0.589 nan 8.280 nan 0.000 0.555 323 D N -2.234 118.085 120.400 -0.134 0.000 2.766 323 D HA 0.131 4.771 4.640 -0.001 0.000 0.244 323 D C -2.321 174.032 176.300 0.088 0.000 1.198 323 D CA -0.471 53.450 54.000 -0.131 0.000 0.739 323 D CB 0.591 41.187 40.800 -0.341 0.000 1.379 323 D HN -0.051 nan 8.370 nan 0.000 0.437 324 Y N 1.142 121.427 120.300 -0.025 0.000 2.609 324 Y HA 0.705 5.255 4.550 -0.001 0.000 0.342 324 Y C -1.132 174.619 175.900 -0.248 0.000 1.058 324 Y CA -0.636 57.327 58.100 -0.227 0.000 1.055 324 Y CB 1.477 39.712 38.460 -0.376 0.000 1.292 324 Y HN 0.810 nan 8.280 nan 0.000 0.476 325 C N 2.028 120.532 119.300 -1.326 0.000 3.279 325 C HA 0.924 5.384 4.460 -0.001 0.000 0.386 325 C C -1.546 172.794 174.990 -1.084 0.000 1.081 325 C CA -0.454 57.887 59.018 -1.129 0.000 1.192 325 C CB 0.604 27.559 27.740 -1.307 0.000 1.552 325 C HN 1.433 nan 8.230 nan 0.000 0.559 326 A N 1.923 124.333 122.820 -0.683 0.000 2.371 326 A HA 0.956 5.275 4.320 -0.001 0.000 0.311 326 A C -0.086 177.373 177.584 -0.209 0.000 1.068 326 A CA 0.200 52.014 52.037 -0.371 0.000 0.744 326 A CB 1.342 20.220 19.000 -0.202 0.000 1.239 326 A HN 2.621 nan 8.150 nan 0.000 0.435 327 A N 1.920 124.674 122.820 -0.111 0.000 2.343 327 A HA 0.509 4.828 4.320 -0.001 0.000 0.305 327 A C 0.518 178.061 177.584 -0.068 0.000 1.308 327 A CA -0.293 51.695 52.037 -0.082 0.000 0.949 327 A CB -0.062 18.929 19.000 -0.015 0.000 1.148 327 A HN 0.802 nan 8.150 nan 0.000 0.545 328 K N 0.907 121.224 120.400 -0.139 0.000 2.374 328 K HA 0.043 4.362 4.320 -0.001 0.000 0.196 328 K C 0.569 176.890 176.600 -0.466 0.000 1.023 328 K CA 1.068 57.242 56.287 -0.188 0.000 1.103 328 K CB 0.504 32.919 32.500 -0.141 0.000 0.848 328 K HN 0.777 nan 8.250 nan 0.000 0.528 329 T N -1.867 112.365 114.554 -0.536 0.000 3.487 329 T HA 0.351 4.700 4.350 -0.001 0.000 0.287 329 T C 0.024 174.519 174.700 -0.343 0.000 1.004 329 T CA -0.571 60.893 62.100 -1.060 0.000 0.977 329 T CB -0.195 68.086 68.868 -0.978 0.000 1.180 329 T HN -0.132 nan 8.240 nan 0.000 0.490 330 L N 2.542 123.617 121.223 -0.248 0.000 2.436 330 L HA 0.660 4.999 4.340 -0.001 0.000 0.265 330 L C -0.118 176.431 176.870 -0.535 0.000 1.168 330 L CA -1.091 53.520 54.840 -0.382 0.000 0.815 330 L CB 0.568 42.329 42.059 -0.497 0.000 1.109 330 L HN 0.582 nan 8.230 nan 0.000 0.462 331 Y N 0.722 120.588 120.300 -0.724 0.000 2.656 331 Y HA 0.695 5.244 4.550 -0.001 0.000 0.334 331 Y C -1.408 174.286 175.900 -0.344 0.000 1.179 331 Y CA -1.284 56.478 58.100 -0.563 0.000 1.050 331 Y CB 1.384 39.734 38.460 -0.184 0.000 1.308 331 Y HN 0.374 nan 8.280 nan 0.000 0.456 332 I N 2.260 122.792 120.570 -0.063 0.000 2.466 332 I HA 0.543 4.712 4.170 -0.001 0.000 0.289 332 I C -0.944 175.140 176.117 -0.054 0.000 1.026 332 I CA -0.433 60.774 61.300 -0.155 0.000 1.078 332 I CB 1.772 39.676 38.000 -0.161 0.000 1.249 332 I HN 0.821 nan 8.210 nan 0.000 0.429 333 S N 4.982 120.635 115.700 -0.078 0.000 2.601 333 S HA 0.085 4.555 4.470 -0.001 0.000 0.271 333 S C 0.883 175.426 174.600 -0.095 0.000 1.305 333 S CA -0.528 57.651 58.200 -0.034 0.000 1.022 333 S CB 0.998 64.208 63.200 0.016 0.000 0.940 333 S HN 0.784 nan 8.310 nan 0.000 0.525 334 D N 1.380 121.712 120.400 -0.113 0.000 2.309 334 D HA -0.125 4.514 4.640 -0.001 0.000 0.212 334 D C 1.558 177.844 176.300 -0.024 0.000 0.968 334 D CA 1.103 55.043 54.000 -0.100 0.000 0.882 334 D CB -0.383 40.402 40.800 -0.025 0.000 0.918 334 D HN 0.486 nan 8.370 nan 0.000 0.503 335 S N -0.652 115.037 115.700 -0.019 0.000 2.489 335 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 335 S C 0.733 175.315 174.600 -0.031 0.000 0.995 335 S CA 0.032 58.226 58.200 -0.010 0.000 0.934 335 S CB -0.139 63.059 63.200 -0.004 0.000 0.771 335 S HN 0.104 nan 8.310 nan 0.000 0.522 336 D N 1.755 122.119 120.400 -0.059 0.000 2.339 336 D HA 0.216 4.856 4.640 -0.001 0.000 0.241 336 D C 0.488 176.752 176.300 -0.059 0.000 1.183 336 D CA -0.260 53.694 54.000 -0.075 0.000 0.859 336 D CB 0.921 41.643 40.800 -0.130 0.000 1.067 336 D HN -0.045 nan 8.370 nan 0.000 0.484 337 K N 2.860 123.238 120.400 -0.035 0.000 2.555 337 K HA -0.006 4.313 4.320 -0.001 0.000 0.193 337 K C 0.704 177.296 176.600 -0.014 0.000 1.032 337 K CA -0.004 56.273 56.287 -0.018 0.000 1.004 337 K CB 0.011 32.509 32.500 -0.004 0.000 0.804 337 K HN 0.368 nan 8.250 nan 0.000 0.496 338 R N 1.109 121.592 120.500 -0.028 0.000 2.638 338 R HA -0.057 4.282 4.340 -0.001 0.000 0.268 338 R C 1.167 177.467 176.300 0.000 0.000 1.006 338 R CA 0.717 56.818 56.100 0.000 0.000 1.088 338 R CB 0.465 30.750 30.300 -0.026 0.000 0.950 338 R HN 0.022 nan 8.270 nan 0.000 0.419 339 K N 1.889 122.315 120.400 0.043 0.000 2.399 339 K HA 0.095 4.414 4.320 -0.001 0.000 0.196 339 K C -0.429 176.023 176.600 -0.246 0.000 1.103 339 K CA 0.491 56.739 56.287 -0.065 0.000 0.986 339 K CB 0.713 33.216 32.500 0.004 0.000 0.952 339 K HN 0.401 nan 8.250 nan 0.000 0.541 340 Y N -0.207 120.128 120.300 0.058 0.000 2.588 340 Y HA 0.407 4.956 4.550 -0.001 0.000 0.343 340 Y C -0.519 175.511 175.900 0.216 0.000 1.065 340 Y CA -1.517 56.612 58.100 0.049 0.000 1.038 340 Y CB 1.790 40.225 38.460 -0.040 0.000 1.297 340 Y HN -0.029 nan 8.280 nan 0.000 0.467 341 F N -0.771 119.238 119.950 0.098 0.000 2.858 341 F HA 0.734 5.260 4.527 -0.001 0.000 0.319 341 F C -2.224 173.583 175.800 0.011 0.000 1.166 341 F CA -1.054 56.970 58.000 0.040 0.000 0.899 341 F CB 1.503 40.506 39.000 0.006 0.000 1.332 341 F HN 0.415 nan 8.300 nan 0.000 0.461 342 D N 0.473 120.935 120.400 0.102 0.000 2.579 342 D HA 0.586 5.225 4.640 -0.001 0.000 0.257 342 D C -1.736 174.633 176.300 0.115 0.000 1.176 342 D CA -0.550 53.397 54.000 -0.089 0.000 0.914 342 D CB 1.870 42.657 40.800 -0.022 0.000 1.431 342 D HN 0.815 nan 8.370 nan 0.000 0.454 343 L N 0.368 121.602 121.223 0.017 0.000 2.317 343 L HA 0.515 4.854 4.340 -0.001 0.000 0.281 343 L C -0.401 176.526 176.870 0.096 0.000 1.024 343 L CA -0.954 53.950 54.840 0.107 0.000 0.810 343 L CB 1.381 43.491 42.059 0.084 0.000 1.240 343 L HN 0.433 nan 8.230 nan 0.000 0.427 344 N N 2.166 120.921 118.700 0.092 0.000 2.479 344 N HA 0.563 5.302 4.740 -0.001 0.000 0.261 344 N C -1.081 174.458 175.510 0.048 0.000 0.979 344 N CA -0.288 52.803 53.050 0.068 0.000 0.930 344 N CB 1.720 40.231 38.487 0.039 0.000 1.172 344 N HN 0.669 nan 8.380 nan 0.000 0.499 345 A N 3.238 126.097 122.820 0.065 0.000 2.258 345 A HA 0.432 4.751 4.320 -0.001 0.000 0.316 345 A C -0.392 177.119 177.584 -0.123 0.000 1.279 345 A CA -0.589 51.412 52.037 -0.060 0.000 0.876 345 A CB 0.539 19.519 19.000 -0.034 0.000 1.170 345 A HN 0.711 nan 8.150 nan 0.000 0.520 346 Q N 1.581 121.234 119.800 -0.245 0.000 2.293 346 Q HA 0.641 4.981 4.340 -0.001 0.000 0.261 346 Q C -1.734 174.007 176.000 -0.432 0.000 0.960 346 Q CA -0.265 55.403 55.803 -0.225 0.000 0.882 346 Q CB 1.074 29.811 28.738 -0.002 0.000 1.275 346 Q HN 0.666 nan 8.270 nan 0.000 0.445 347 F N 2.877 122.703 119.950 -0.208 0.000 2.522 347 F HA 0.626 5.153 4.527 -0.001 0.000 0.324 347 F C -0.699 174.804 175.800 -0.494 0.000 1.077 347 F CA -0.566 57.350 58.000 -0.140 0.000 0.944 347 F CB 1.241 40.283 39.000 0.069 0.000 1.175 347 F HN 0.419 nan 8.300 nan 0.000 0.468 348 F N 0.032 120.063 119.950 0.134 0.000 2.662 348 F HA 0.507 5.034 4.527 -0.001 0.000 0.312 348 F C -1.063 174.679 175.800 -0.097 0.000 1.113 348 F CA -1.719 56.297 58.000 0.028 0.000 0.951 348 F CB 1.035 40.089 39.000 0.090 0.000 1.344 348 F HN 0.268 nan 8.300 nan 0.000 0.462 349 Y N -0.075 120.420 120.300 0.325 0.000 2.432 349 Y HA 0.451 5.001 4.550 -0.001 0.000 0.322 349 Y C 1.460 177.431 175.900 0.118 0.000 1.246 349 Y CA 0.043 58.246 58.100 0.171 0.000 1.268 349 Y CB 1.298 39.830 38.460 0.121 0.000 1.276 349 Y HN 0.780 nan 8.280 nan 0.000 0.499 350 G N 0.149 109.077 108.800 0.213 0.000 2.505 350 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.220 350 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.220 350 G C 1.502 176.459 174.900 0.096 0.000 1.145 350 G CA 1.362 46.522 45.100 0.099 0.000 0.761 350 G HN 0.946 nan 8.290 nan 0.000 0.571 351 C N -0.361 119.000 119.300 0.101 0.000 2.421 351 C HA 0.423 4.883 4.460 -0.001 0.000 0.296 351 C C 2.256 177.334 174.990 0.148 0.000 1.470 351 C CA -0.251 58.838 59.018 0.117 0.000 1.779 351 C CB -1.242 26.570 27.740 0.120 0.000 1.715 351 C HN 1.507 nan 8.230 nan 0.000 0.564 352 G N -0.673 108.232 108.800 0.175 0.000 2.141 352 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.231 352 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.231 352 G C -0.183 174.890 174.900 0.289 0.000 0.984 352 G CA 0.256 45.457 45.100 0.170 0.000 0.660 352 G HN 0.596 nan 8.290 nan 0.000 0.525 353 M N 1.822 121.628 119.600 0.345 0.000 2.217 353 M HA 0.433 4.912 4.480 -0.001 0.000 0.352 353 M C 0.493 177.046 176.300 0.420 0.000 1.376 353 M CA -0.299 55.220 55.300 0.365 0.000 1.107 353 M CB 0.542 33.394 32.600 0.420 0.000 1.723 353 M HN 0.269 nan 8.290 nan 0.000 0.461 354 E N 5.129 125.512 120.200 0.305 0.000 2.044 354 E HA 0.163 4.513 4.350 -0.001 0.000 0.282 354 E C 0.219 176.792 176.600 -0.045 0.000 1.031 354 E CA -0.185 56.265 56.400 0.083 0.000 0.824 354 E CB 0.429 30.155 29.700 0.043 0.000 1.076 354 E HN 0.896 nan 8.360 nan 0.000 0.395 355 I N 3.509 124.021 120.570 -0.096 0.000 2.133 355 I HA 0.060 4.229 4.170 -0.001 0.000 0.238 355 I C 1.304 177.331 176.117 -0.149 0.000 1.074 355 I CA 1.262 62.543 61.300 -0.031 0.000 1.342 355 I CB -0.126 37.923 38.000 0.082 0.000 1.053 355 I HN 0.670 nan 8.210 nan 0.000 0.404 356 G N -0.900 107.766 108.800 -0.223 0.000 2.321 356 G HA2 0.427 4.386 3.960 -0.001 0.000 0.298 356 G HA3 0.427 4.386 3.960 -0.001 0.000 0.298 356 G C -1.254 173.338 174.900 -0.514 0.000 1.385 356 G CA -0.256 44.576 45.100 -0.446 0.000 0.856 356 G HN 0.339 nan 8.290 nan 0.000 0.584 357 G N -1.142 107.246 108.800 -0.686 0.000 2.416 357 G HA2 0.780 4.739 3.960 -0.001 0.000 0.329 357 G HA3 0.780 4.739 3.960 -0.001 0.000 0.329 357 G C -1.326 173.125 174.900 -0.748 0.000 1.173 357 G CA -0.648 44.166 45.100 -0.477 0.000 0.929 357 G HN 0.592 nan 8.290 nan 0.000 0.475 358 F N 1.012 120.923 119.950 -0.066 0.000 2.547 358 F HA 0.493 5.020 4.527 -0.001 0.000 0.316 358 F C 0.304 176.077 175.800 -0.044 0.000 1.121 358 F CA -1.132 56.748 58.000 -0.201 0.000 0.911 358 F CB 2.353 41.266 39.000 -0.146 0.000 1.179 358 F HN 0.474 nan 8.300 nan 0.000 0.443 359 V N 0.252 120.249 119.914 0.137 0.000 2.617 359 V HA 0.768 4.888 4.120 -0.001 0.000 0.298 359 V C 0.311 176.588 176.094 0.306 0.000 1.048 359 V CA -0.567 61.850 62.300 0.196 0.000 0.964 359 V CB 1.172 33.073 31.823 0.130 0.000 1.004 359 V HN 0.916 nan 8.190 nan 0.000 0.466 360 S N 3.077 118.889 115.700 0.187 0.000 2.625 360 S HA 0.385 4.854 4.470 -0.001 0.000 0.258 360 S C 0.140 174.844 174.600 0.174 0.000 1.256 360 S CA -0.037 58.266 58.200 0.171 0.000 0.983 360 S CB 0.583 63.716 63.200 -0.113 0.000 1.032 360 S HN 0.982 nan 8.310 nan 0.000 0.572 361 Q N -0.036 119.950 119.800 0.310 0.000 2.171 361 Q HA 0.445 4.785 4.340 -0.001 0.000 0.217 361 Q C -0.262 175.789 176.000 0.084 0.000 0.995 361 Q CA -0.561 55.381 55.803 0.232 0.000 0.979 361 Q CB 0.653 29.563 28.738 0.286 0.000 1.152 361 Q HN 0.664 nan 8.270 nan 0.000 0.525 362 R N 0.748 121.311 120.500 0.105 0.000 2.537 362 R HA 0.280 4.620 4.340 -0.001 0.000 0.280 362 R C -0.623 175.720 176.300 0.072 0.000 1.058 362 R CA 0.226 56.372 56.100 0.076 0.000 1.057 362 R CB 0.155 30.568 30.300 0.188 0.000 0.973 362 R HN 0.535 nan 8.270 nan 0.000 0.438 363 I N 3.809 124.235 120.570 -0.240 0.000 2.418 363 I HA 0.257 4.427 4.170 -0.001 0.000 0.287 363 I C -0.095 175.801 176.117 -0.368 0.000 1.008 363 I CA -0.689 60.359 61.300 -0.420 0.000 1.104 363 I CB 1.923 39.231 38.000 -1.154 0.000 1.264 363 I HN 0.392 nan 8.210 nan 0.000 0.438 364 K N 5.206 125.386 120.400 -0.368 0.000 2.172 364 K HA 0.538 4.858 4.320 -0.001 0.000 0.276 364 K C -0.900 175.514 176.600 -0.310 0.000 1.013 364 K CA -0.512 55.401 56.287 -0.624 0.000 0.913 364 K CB 1.620 33.448 32.500 -1.120 0.000 1.055 364 K HN 0.362 nan 8.250 nan 0.000 0.461 365 V N 6.165 125.923 119.914 -0.260 0.000 2.546 365 V HA 0.318 4.437 4.120 -0.001 0.000 0.284 365 V C 0.278 176.295 176.094 -0.128 0.000 1.050 365 V CA -0.528 61.722 62.300 -0.085 0.000 0.981 365 V CB 0.818 32.612 31.823 -0.048 0.000 0.990 365 V HN 0.667 nan 8.190 nan 0.000 0.474 366 I N 1.573 122.112 120.570 -0.052 0.000 2.785 366 I HA 0.590 4.760 4.170 -0.001 0.000 0.302 366 I C 0.939 177.061 176.117 0.008 0.000 1.069 366 I CA -0.528 60.755 61.300 -0.029 0.000 1.045 366 I CB 2.353 40.350 38.000 -0.005 0.000 1.236 366 I HN 0.547 nan 8.210 nan 0.000 0.429 367 S N 2.417 118.145 115.700 0.045 0.000 2.425 367 S HA 0.265 4.734 4.470 -0.001 0.000 0.225 367 S C 0.553 175.243 174.600 0.150 0.000 1.024 367 S CA 0.395 58.669 58.200 0.124 0.000 0.951 367 S CB -0.095 63.220 63.200 0.191 0.000 0.796 367 S HN 0.776 nan 8.310 nan 0.000 0.498 368 K N 0.173 120.638 120.400 0.109 0.000 2.685 368 K HA 0.401 4.721 4.320 -0.001 0.000 0.290 368 K C -3.359 173.302 176.600 0.101 0.000 1.018 368 K CA -1.690 54.663 56.287 0.110 0.000 0.860 368 K CB 1.332 33.897 32.500 0.108 0.000 1.498 368 K HN -0.107 nan 8.250 nan 0.000 0.390 369 P HA -0.004 nan 4.420 nan 0.000 0.264 369 P C -0.772 176.630 177.300 0.170 0.000 1.193 369 P CA 0.087 63.278 63.100 0.153 0.000 0.763 369 P CB 0.774 32.604 31.700 0.217 0.000 0.810 370 S N 2.536 118.334 115.700 0.164 0.000 2.546 370 S HA 0.017 4.486 4.470 -0.001 0.000 0.290 370 S C 0.729 175.484 174.600 0.259 0.000 1.290 370 S CA 0.124 58.424 58.200 0.167 0.000 1.069 370 S CB 0.004 63.265 63.200 0.101 0.000 0.846 370 S HN 0.178 nan 8.310 nan 0.000 0.495 371 K N 2.905 123.383 120.400 0.131 0.000 2.570 371 K HA 0.249 4.569 4.320 -0.001 0.000 0.210 371 K C -0.069 176.573 176.600 0.069 0.000 1.048 371 K CA -0.160 56.171 56.287 0.074 0.000 1.167 371 K CB 0.311 32.827 32.500 0.027 0.000 0.892 371 K HN 0.378 nan 8.250 nan 0.000 0.480 372 K N 0.945 121.408 120.400 0.105 0.000 2.448 372 K HA 0.030 4.350 4.320 -0.001 0.000 0.278 372 K C 0.627 177.279 176.600 0.087 0.000 1.009 372 K CA 0.233 56.567 56.287 0.079 0.000 0.995 372 K CB 0.776 33.316 32.500 0.066 0.000 0.917 372 K HN -0.087 nan 8.250 nan 0.000 0.481 373 K N 1.914 122.353 120.400 0.066 0.000 2.391 373 K HA 0.083 4.402 4.320 -0.001 0.000 0.197 373 K C 0.304 176.959 176.600 0.092 0.000 1.087 373 K CA 0.489 56.819 56.287 0.072 0.000 1.012 373 K CB 0.593 33.118 32.500 0.042 0.000 0.925 373 K HN 0.511 nan 8.250 nan 0.000 0.547 374 Q N -0.607 119.241 119.800 0.079 0.000 2.572 374 Q HA 0.387 4.727 4.340 -0.001 0.000 0.284 374 Q C -0.729 175.316 176.000 0.076 0.000 1.091 374 Q CA -0.635 55.222 55.803 0.091 0.000 0.840 374 Q CB 1.727 30.507 28.738 0.069 0.000 1.433 374 Q HN -0.100 nan 8.270 nan 0.000 0.471 375 S N 0.369 116.123 115.700 0.091 0.000 2.489 375 S HA 0.661 5.130 4.470 -0.001 0.000 0.291 375 S C -0.713 173.906 174.600 0.032 0.000 1.151 375 S CA -0.616 57.615 58.200 0.052 0.000 1.082 375 S CB 0.317 63.591 63.200 0.123 0.000 1.019 375 S HN 0.438 nan 8.310 nan 0.000 0.492 376 M N 3.799 123.396 119.600 -0.004 0.000 2.573 376 M HA 0.372 4.851 4.480 -0.001 0.000 0.309 376 M C 1.121 177.421 176.300 -0.000 0.000 1.202 376 M CA -0.536 54.765 55.300 0.003 0.000 0.975 376 M CB 1.532 34.131 32.600 -0.002 0.000 1.600 376 M HN 0.844 nan 8.290 nan 0.000 0.479 377 K N 0.797 121.206 120.400 0.015 0.000 2.056 377 K HA -0.002 4.318 4.320 -0.001 0.000 0.205 377 K C 1.220 177.834 176.600 0.022 0.000 1.035 377 K CA 1.361 57.663 56.287 0.024 0.000 0.955 377 K CB -0.467 32.051 32.500 0.030 0.000 0.769 377 K HN 0.715 nan 8.250 nan 0.000 0.447 378 N N 1.087 119.800 118.700 0.023 0.000 2.058 378 N HA -0.116 4.623 4.740 -0.001 0.000 0.191 378 N C -0.074 175.453 175.510 0.028 0.000 1.037 378 N CA 0.986 54.053 53.050 0.028 0.000 0.848 378 N CB -1.078 37.426 38.487 0.028 0.000 1.021 378 N HN -0.015 nan 8.380 nan 0.000 0.422 379 T N 3.134 117.698 114.554 0.017 0.000 2.308 379 T HA -0.116 4.234 4.350 -0.001 0.000 0.204 379 T C -0.356 174.359 174.700 0.024 0.000 1.089 379 T CA 0.794 62.902 62.100 0.014 0.000 1.419 379 T CB -0.438 68.420 68.868 -0.015 0.000 1.041 379 T HN 0.401 nan 8.240 nan 0.000 0.458 380 D N 3.120 123.561 120.400 0.069 0.000 2.501 380 D HA -0.046 4.593 4.640 -0.001 0.000 0.268 380 D C 1.036 177.395 176.300 0.099 0.000 1.361 380 D CA -0.370 53.698 54.000 0.114 0.000 1.258 380 D CB -0.530 40.392 40.800 0.204 0.000 1.136 380 D HN 0.554 nan 8.370 nan 0.000 0.528 381 C N 2.225 121.538 119.300 0.020 0.000 2.409 381 C HA -0.165 4.295 4.460 -0.001 0.000 0.284 381 C C 2.242 177.255 174.990 0.038 0.000 1.354 381 C CA 0.302 59.279 59.018 -0.068 0.000 1.787 381 C CB -0.748 26.846 27.740 -0.243 0.000 1.900 381 C HN 0.625 nan 8.230 nan 0.000 0.520 382 K N -0.114 120.335 120.400 0.082 0.000 2.173 382 K HA -0.211 4.109 4.320 -0.001 0.000 0.207 382 K C 1.164 177.681 176.600 -0.138 0.000 1.046 382 K CA 1.864 58.144 56.287 -0.012 0.000 0.929 382 K CB -0.278 32.201 32.500 -0.035 0.000 0.720 382 K HN 0.648 nan 8.250 nan 0.000 0.453 383 Y N -1.060 119.269 120.300 0.050 0.000 2.426 383 Y HA 0.213 4.763 4.550 -0.001 0.000 0.249 383 Y C 1.523 177.417 175.900 -0.009 0.000 1.103 383 Y CA -0.194 57.926 58.100 0.034 0.000 1.256 383 Y CB 0.706 39.201 38.460 0.058 0.000 1.208 383 Y HN -0.129 nan 8.280 nan 0.000 0.519 384 L N -2.150 119.134 121.223 0.100 0.000 2.577 384 L HA 0.176 4.515 4.340 -0.001 0.000 0.225 384 L C 0.535 177.347 176.870 -0.097 0.000 1.053 384 L CA 0.061 54.898 54.840 -0.005 0.000 0.866 384 L CB 0.258 42.306 42.059 -0.020 0.000 1.132 384 L HN 0.038 nan 8.230 nan 0.000 0.486 385 C N 0.284 119.501 119.300 -0.138 0.000 2.345 385 C HA 0.469 4.928 4.460 -0.001 0.000 0.369 385 C C 0.410 175.393 174.990 -0.013 0.000 1.273 385 C CA -0.566 58.323 59.018 -0.215 0.000 2.310 385 C CB 1.228 28.593 27.740 -0.625 0.000 2.219 385 C HN 0.103 nan 8.230 nan 0.000 0.587 386 I N 2.100 122.714 120.570 0.073 0.000 2.420 386 I HA 0.358 4.528 4.170 -0.001 0.000 0.282 386 I C 0.421 176.677 176.117 0.231 0.000 1.019 386 I CA 0.017 61.388 61.300 0.118 0.000 1.130 386 I CB 0.736 38.751 38.000 0.024 0.000 1.262 386 I HN 0.729 nan 8.210 nan 0.000 0.454 387 A N 3.898 126.821 122.820 0.171 0.000 2.425 387 A HA 0.148 4.467 4.320 -0.001 0.000 0.249 387 A C 1.459 178.987 177.584 -0.093 0.000 1.084 387 A CA 0.110 52.110 52.037 -0.061 0.000 0.781 387 A CB 0.748 19.665 19.000 -0.139 0.000 1.019 387 A HN 0.788 nan 8.150 nan 0.000 0.490 388 S N 1.678 117.288 115.700 -0.150 0.000 2.444 388 S HA -0.153 4.316 4.470 -0.001 0.000 0.244 388 S C 1.342 175.859 174.600 -0.138 0.000 1.025 388 S CA 2.174 60.303 58.200 -0.118 0.000 0.995 388 S CB -0.241 62.886 63.200 -0.122 0.000 0.781 388 S HN 1.372 nan 8.310 nan 0.000 0.496 389 G N 0.170 108.883 108.800 -0.145 0.000 3.839 389 G HA2 0.321 4.280 3.960 -0.001 0.000 0.286 389 G HA3 0.321 4.280 3.960 -0.001 0.000 0.286 389 G C 0.229 175.032 174.900 -0.161 0.000 1.005 389 G CA 0.314 45.301 45.100 -0.188 0.000 0.824 389 G HN 0.607 nan 8.290 nan 0.000 0.489 390 T N -1.438 113.048 114.554 -0.113 0.000 2.788 390 T HA 0.572 4.922 4.350 -0.001 0.000 0.280 390 T C 0.074 174.744 174.700 -0.050 0.000 0.984 390 T CA -0.403 61.654 62.100 -0.071 0.000 0.972 390 T CB 1.823 70.666 68.868 -0.043 0.000 1.039 390 T HN 0.067 nan 8.240 nan 0.000 0.530 391 K N 0.157 120.551 120.400 -0.010 0.000 2.123 391 K HA 0.708 5.027 4.320 -0.001 0.000 0.248 391 K C -0.627 176.028 176.600 0.092 0.000 0.969 391 K CA -1.017 55.294 56.287 0.040 0.000 0.882 391 K CB 1.878 34.402 32.500 0.040 0.000 1.080 391 K HN 0.660 nan 8.250 nan 0.000 0.441 392 V N -2.485 117.529 119.914 0.167 0.000 3.147 392 V HA 0.842 4.962 4.120 -0.001 0.000 0.306 392 V C -1.070 175.224 176.094 0.334 0.000 1.209 392 V CA -1.237 61.185 62.300 0.203 0.000 1.023 392 V CB 1.593 33.519 31.823 0.170 0.000 1.059 392 V HN 0.885 nan 8.190 nan 0.000 0.435 393 A N 2.398 125.398 122.820 0.300 0.000 2.311 393 A HA 0.989 5.308 4.320 -0.001 0.000 0.334 393 A C -0.867 176.943 177.584 0.378 0.000 1.139 393 A CA -0.859 51.421 52.037 0.405 0.000 0.830 393 A CB 1.412 20.518 19.000 0.177 0.000 1.234 393 A HN 1.053 nan 8.150 nan 0.000 0.483 394 L N 1.421 122.926 121.223 0.470 0.000 2.470 394 L HA 0.659 4.999 4.340 -0.001 0.000 0.268 394 L C -1.388 175.838 176.870 0.592 0.000 0.964 394 L CA -0.419 54.622 54.840 0.334 0.000 0.839 394 L CB 1.917 43.992 42.059 0.027 0.000 1.276 394 L HN 0.840 nan 8.230 nan 0.000 0.403 395 F N 0.815 121.079 119.950 0.522 0.000 2.601 395 F HA 0.638 5.164 4.527 -0.001 0.000 0.309 395 F C -1.018 174.943 175.800 0.268 0.000 1.089 395 F CA -1.115 57.103 58.000 0.364 0.000 0.940 395 F CB 1.571 40.540 39.000 -0.052 0.000 1.273 395 F HN 0.304 nan 8.300 nan 0.000 0.450 396 N N 1.528 120.408 118.700 0.301 0.000 2.417 396 N HA 0.649 5.388 4.740 -0.001 0.000 0.300 396 N C -1.653 173.865 175.510 0.013 0.000 1.102 396 N CA -0.673 52.307 53.050 -0.118 0.000 0.886 396 N CB 1.708 39.859 38.487 -0.560 0.000 1.203 396 N HN 0.857 nan 8.380 nan 0.000 0.496 397 R N 3.536 124.021 120.500 -0.026 0.000 2.510 397 R HA 0.311 4.650 4.340 -0.001 0.000 0.287 397 R C -1.588 174.682 176.300 -0.050 0.000 1.084 397 R CA -0.678 55.422 56.100 -0.001 0.000 0.934 397 R CB 0.686 31.047 30.300 0.102 0.000 1.201 397 R HN 0.437 nan 8.270 nan 0.000 0.431 398 L N 5.696 126.884 121.223 -0.058 0.000 2.325 398 L HA 0.273 4.613 4.340 -0.001 0.000 0.284 398 L C 0.221 177.067 176.870 -0.041 0.000 1.089 398 L CA 0.623 55.424 54.840 -0.065 0.000 0.836 398 L CB 0.214 42.234 42.059 -0.065 0.000 1.184 398 L HN 0.805 nan 8.230 nan 0.000 0.444 399 R N 2.664 123.137 120.500 -0.045 0.000 3.158 399 R HA -0.210 4.130 4.340 -0.001 0.000 0.244 399 R C 0.751 177.041 176.300 -0.017 0.000 0.900 399 R CA 0.618 56.699 56.100 -0.032 0.000 0.618 399 R CB -1.637 28.645 30.300 -0.031 0.000 1.061 399 R HN 0.800 nan 8.270 nan 0.000 0.471 400 S N -1.625 114.070 115.700 -0.007 0.000 3.533 400 S HA -0.244 4.225 4.470 -0.001 0.000 0.347 400 S C 0.102 174.704 174.600 0.003 0.000 1.101 400 S CA 1.503 59.706 58.200 0.004 0.000 1.009 400 S CB -0.624 62.576 63.200 -0.001 0.000 0.916 400 S HN 0.601 nan 8.310 nan 0.000 0.496 401 Q N 0.586 120.388 119.800 0.002 0.000 2.372 401 Q HA 0.545 4.884 4.340 -0.001 0.000 0.259 401 Q C 1.084 177.093 176.000 0.015 0.000 0.993 401 Q CA 0.293 56.100 55.803 0.006 0.000 0.854 401 Q CB 1.458 30.196 28.738 0.001 0.000 1.231 401 Q HN 0.281 nan 8.270 nan 0.000 0.462 402 T N 1.452 116.023 114.554 0.029 0.000 2.635 402 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 402 T C 1.453 176.179 174.700 0.044 0.000 1.040 402 T CA 2.140 64.271 62.100 0.051 0.000 1.156 402 T CB -0.215 68.716 68.868 0.105 0.000 0.863 402 T HN 0.545 nan 8.240 nan 0.000 0.430 403 V N 1.420 121.362 119.914 0.046 0.000 3.440 403 V HA 0.122 4.241 4.120 -0.001 0.000 0.274 403 V C 1.904 178.016 176.094 0.029 0.000 1.207 403 V CA 1.742 64.067 62.300 0.043 0.000 1.183 403 V CB -1.283 30.565 31.823 0.041 0.000 0.837 403 V HN 0.688 nan 8.190 nan 0.000 0.532 404 S N -1.526 114.181 115.700 0.012 0.000 2.539 404 S HA 0.176 4.646 4.470 -0.001 0.000 0.221 404 S C 0.739 175.322 174.600 -0.027 0.000 0.987 404 S CA 0.194 58.393 58.200 -0.002 0.000 0.929 404 S CB -0.456 62.737 63.200 -0.012 0.000 0.832 404 S HN 0.576 nan 8.310 nan 0.000 0.492 405 T N 4.229 118.751 114.554 -0.054 0.000 2.934 405 T HA 0.311 4.660 4.350 -0.001 0.000 0.306 405 T C -0.176 174.412 174.700 -0.186 0.000 1.042 405 T CA 0.096 62.095 62.100 -0.168 0.000 1.145 405 T CB 0.196 68.887 68.868 -0.295 0.000 0.982 405 T HN 0.225 nan 8.240 nan 0.000 0.544 406 R N 1.866 122.237 120.500 -0.216 0.000 2.604 406 R HA 0.321 4.661 4.340 -0.001 0.000 0.281 406 R C -1.583 174.709 176.300 -0.013 0.000 1.020 406 R CA -0.713 55.360 56.100 -0.044 0.000 0.899 406 R CB 1.454 31.817 30.300 0.105 0.000 1.205 406 R HN 0.630 nan 8.270 nan 0.000 0.450 407 Y N 1.564 122.109 120.300 0.408 0.000 2.341 407 Y HA 0.312 4.862 4.550 -0.001 0.000 0.337 407 Y C 0.685 176.915 175.900 0.549 0.000 1.014 407 Y CA -1.138 57.270 58.100 0.514 0.000 1.111 407 Y CB 1.127 39.865 38.460 0.463 0.000 1.194 407 Y HN 0.367 nan 8.280 nan 0.000 0.462 408 L N 5.067 126.708 121.223 0.696 0.000 2.601 408 L HA 0.076 4.416 4.340 -0.001 0.000 0.277 408 L C -0.460 176.882 176.870 0.787 0.000 1.219 408 L CA 0.781 55.967 54.840 0.577 0.000 0.915 408 L CB -0.511 41.679 42.059 0.217 0.000 1.160 408 L HN 0.811 nan 8.230 nan 0.000 0.494 409 H N 3.911 123.300 119.070 0.532 0.000 3.099 409 H HA 0.453 5.009 4.556 -0.001 0.000 0.342 409 H C -1.199 174.232 175.328 0.172 0.000 1.054 409 H CA -0.941 55.322 56.048 0.358 0.000 1.328 409 H CB 1.532 31.449 29.762 0.259 0.000 1.876 409 H HN 0.581 nan 8.280 nan 0.000 0.495 410 V N 2.543 122.481 119.914 0.039 0.000 2.508 410 V HA 0.420 4.539 4.120 -0.001 0.000 0.281 410 V C -0.210 175.585 176.094 -0.498 0.000 1.041 410 V CA -0.029 62.096 62.300 -0.292 0.000 1.016 410 V CB 1.036 32.640 31.823 -0.364 0.000 0.984 410 V HN 0.759 nan 8.190 nan 0.000 0.478 411 E N 3.237 123.177 120.200 -0.434 0.000 2.275 411 E HA 0.617 4.966 4.350 -0.001 0.000 0.270 411 E C 0.329 176.730 176.600 -0.333 0.000 0.882 411 E CA -0.571 55.520 56.400 -0.515 0.000 0.758 411 E CB 1.819 31.081 29.700 -0.730 0.000 1.195 411 E HN 1.445 nan 8.360 nan 0.000 0.419 412 G N 3.767 112.431 108.800 -0.226 0.000 2.363 412 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.286 412 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.286 412 G C 0.178 175.036 174.900 -0.069 0.000 0.975 412 G CA 0.615 45.642 45.100 -0.120 0.000 1.309 412 G HN 0.932 nan 8.290 nan 0.000 0.491 413 N N -1.370 117.275 118.700 -0.091 0.000 2.691 413 N HA -0.147 4.592 4.740 -0.001 0.000 0.257 413 N C 0.567 176.062 175.510 -0.025 0.000 0.966 413 N CA 0.973 53.980 53.050 -0.072 0.000 0.810 413 N CB -0.407 38.056 38.487 -0.040 0.000 0.932 413 N HN 1.655 nan 8.380 nan 0.000 0.546 414 A N 0.126 122.940 122.820 -0.010 0.000 2.594 414 A HA 0.648 4.967 4.320 -0.001 0.000 0.295 414 A C -0.695 177.004 177.584 0.192 0.000 1.071 414 A CA -0.647 51.469 52.037 0.131 0.000 0.685 414 A CB 0.901 20.046 19.000 0.241 0.000 1.285 414 A HN 0.120 nan 8.150 nan 0.000 0.405 415 F N 1.527 121.580 119.950 0.172 0.000 2.443 415 F HA 0.554 5.080 4.527 -0.001 0.000 0.353 415 F C 0.965 176.862 175.800 0.161 0.000 1.101 415 F CA 1.383 59.495 58.000 0.187 0.000 1.226 415 F CB 0.841 39.872 39.000 0.052 0.000 1.140 415 F HN 0.708 nan 8.300 nan 0.000 0.557 416 H N 0.291 119.525 119.070 0.273 0.000 3.448 416 H HA 0.807 5.362 4.556 -0.001 0.000 0.311 416 H C -1.222 174.299 175.328 0.322 0.000 1.666 416 H CA -1.095 55.095 56.048 0.236 0.000 1.221 416 H CB 1.195 31.036 29.762 0.132 0.000 1.749 416 H HN 0.442 nan 8.280 nan 0.000 0.659 417 A N 0.781 123.878 122.820 0.461 0.000 2.679 417 A HA 0.500 4.820 4.320 -0.001 0.000 0.288 417 A C -0.412 177.405 177.584 0.388 0.000 1.160 417 A CA -0.341 51.961 52.037 0.441 0.000 0.763 417 A CB 0.830 20.059 19.000 0.382 0.000 1.270 417 A HN 0.468 nan 8.150 nan 0.000 0.417 418 S N 0.923 116.891 115.700 0.447 0.000 2.655 418 S HA 0.535 5.004 4.470 -0.001 0.000 0.265 418 S C 1.355 176.192 174.600 0.396 0.000 1.240 418 S CA 0.428 58.859 58.200 0.386 0.000 0.986 418 S CB 0.812 64.279 63.200 0.445 0.000 0.985 418 S HN 1.574 nan 8.310 nan 0.000 0.562 419 S N -0.552 115.342 115.700 0.324 0.000 2.578 419 S HA 0.139 4.609 4.470 -0.001 0.000 0.228 419 S C 0.935 175.740 174.600 0.342 0.000 1.022 419 S CA 0.439 58.828 58.200 0.316 0.000 0.967 419 S CB 0.012 63.329 63.200 0.195 0.000 0.914 419 S HN 0.837 nan 8.310 nan 0.000 0.515 420 T N -1.373 113.353 114.554 0.286 0.000 2.986 420 T HA 0.433 4.783 4.350 -0.001 0.000 0.264 420 T C 0.132 174.953 174.700 0.202 0.000 0.964 420 T CA -0.334 61.898 62.100 0.220 0.000 0.895 420 T CB 0.293 69.263 68.868 0.170 0.000 1.163 420 T HN 0.138 nan 8.240 nan 0.000 0.517 421 K N 1.249 121.750 120.400 0.167 0.000 2.385 421 K HA 0.654 4.973 4.320 -0.001 0.000 0.248 421 K C -1.463 175.099 176.600 -0.064 0.000 0.955 421 K CA -1.036 55.217 56.287 -0.057 0.000 0.816 421 K CB 2.384 34.743 32.500 -0.235 0.000 1.250 421 K HN 0.394 nan 8.250 nan 0.000 0.434 422 W N -0.241 120.777 121.300 -0.470 0.000 3.167 422 W HA 0.620 5.279 4.660 -0.001 0.000 0.324 422 W C -1.074 175.168 176.519 -0.461 0.000 1.230 422 W CA -1.173 55.977 57.345 -0.325 0.000 1.184 422 W CB 0.733 30.059 29.460 -0.224 0.000 1.414 422 W HN 0.681 nan 8.180 nan 0.000 0.551 423 G N 0.259 108.982 108.800 -0.128 0.000 2.454 423 G HA2 0.690 4.650 3.960 -0.001 0.000 0.329 423 G HA3 0.690 4.650 3.960 -0.001 0.000 0.329 423 G C -1.506 173.075 174.900 -0.532 0.000 1.177 423 G CA -0.836 43.934 45.100 -0.550 0.000 0.951 423 G HN 0.774 nan 8.290 nan 0.000 0.485 424 A N 0.245 122.702 122.820 -0.606 0.000 2.292 424 A HA 0.794 5.114 4.320 -0.001 0.000 0.319 424 A C -1.212 176.047 177.584 -0.540 0.000 1.206 424 A CA -0.509 51.361 52.037 -0.278 0.000 0.835 424 A CB 0.367 19.329 19.000 -0.063 0.000 1.164 424 A HN 0.506 nan 8.150 nan 0.000 0.505 425 F N 1.015 121.020 119.950 0.092 0.000 2.493 425 F HA 0.370 4.897 4.527 -0.001 0.000 0.329 425 F C 0.783 176.578 175.800 -0.008 0.000 1.126 425 F CA -0.396 57.631 58.000 0.045 0.000 0.937 425 F CB 2.184 41.216 39.000 0.055 0.000 1.146 425 F HN 0.459 nan 8.300 nan 0.000 0.442 426 T N 4.517 119.131 114.554 0.101 0.000 2.888 426 T HA 0.223 4.572 4.350 -0.001 0.000 0.301 426 T C -0.118 174.517 174.700 -0.108 0.000 1.001 426 T CA 0.059 62.114 62.100 -0.075 0.000 1.147 426 T CB 0.517 69.272 68.868 -0.188 0.000 0.931 426 T HN 0.518 nan 8.240 nan 0.000 0.541 427 I N 4.591 125.066 120.570 -0.158 0.000 2.371 427 I HA 0.212 4.382 4.170 -0.001 0.000 0.282 427 I C -0.196 175.796 176.117 -0.209 0.000 1.031 427 I CA -0.820 60.413 61.300 -0.112 0.000 1.180 427 I CB 0.134 38.121 38.000 -0.021 0.000 1.336 427 I HN 0.606 nan 8.210 nan 0.000 0.467 428 H N 6.906 125.929 119.070 -0.078 0.000 2.690 428 H HA 0.211 4.767 4.556 -0.001 0.000 0.314 428 H C -0.538 174.604 175.328 -0.311 0.000 1.069 428 H CA -0.350 55.563 56.048 -0.225 0.000 1.436 428 H CB 1.854 31.424 29.762 -0.320 0.000 1.462 428 H HN 0.445 nan 8.280 nan 0.000 0.511 429 L N 4.593 125.705 121.223 -0.185 0.000 2.289 429 L HA 0.315 4.654 4.340 -0.001 0.000 0.285 429 L C -1.161 175.527 176.870 -0.303 0.000 1.049 429 L CA -0.248 54.509 54.840 -0.137 0.000 0.804 429 L CB 0.209 42.245 42.059 -0.038 0.000 1.195 429 L HN 0.298 nan 8.230 nan 0.000 0.428 430 F N 3.656 123.644 119.950 0.063 0.000 2.415 430 F HA 0.320 4.847 4.527 -0.001 0.000 0.348 430 F C 0.747 176.568 175.800 0.036 0.000 1.119 430 F CA -0.500 57.525 58.000 0.041 0.000 1.069 430 F CB 0.976 39.994 39.000 0.030 0.000 1.124 430 F HN 0.512 nan 8.300 nan 0.000 0.472 431 D N 2.232 122.732 120.400 0.167 0.000 2.378 431 D HA -0.063 4.576 4.640 -0.001 0.000 0.238 431 D C -0.582 175.785 176.300 0.111 0.000 1.180 431 D CA 0.182 54.244 54.000 0.104 0.000 0.895 431 D CB 0.858 41.697 40.800 0.065 0.000 1.192 431 D HN 0.468 nan 8.370 nan 0.000 0.438 432 D N 1.663 122.105 120.400 0.070 0.000 2.312 432 D HA 0.031 4.671 4.640 -0.001 0.000 0.252 432 D C -0.193 176.127 176.300 0.033 0.000 1.150 432 D CA -0.102 53.930 54.000 0.053 0.000 0.870 432 D CB 0.860 41.681 40.800 0.036 0.000 1.153 432 D HN 0.260 nan 8.370 nan 0.000 0.457 433 E N 3.399 123.614 120.200 0.026 0.000 1.972 433 E HA 0.045 4.395 4.350 -0.001 0.000 0.292 433 E C 0.860 177.460 176.600 -0.001 0.000 1.193 433 E CA 0.075 56.482 56.400 0.012 0.000 1.228 433 E CB 0.321 30.024 29.700 0.005 0.000 1.167 433 E HN 0.356 nan 8.360 nan 0.000 0.479 434 R N 0.279 120.776 120.500 -0.006 0.000 1.852 434 R HA 0.301 4.640 4.340 -0.001 0.000 0.161 434 R C 0.879 177.164 176.300 -0.025 0.000 1.756 434 R CA 0.312 56.401 56.100 -0.019 0.000 1.480 434 R CB -0.655 29.628 30.300 -0.028 0.000 0.995 434 R HN 0.431 nan 8.270 nan 0.000 0.490 435 G N 1.251 110.030 108.800 -0.034 0.000 3.147 435 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.605 435 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.605 435 G C -0.038 174.840 174.900 -0.036 0.000 1.632 435 G CA 0.016 45.094 45.100 -0.036 0.000 1.148 435 G HN 0.508 nan 8.290 nan 0.000 0.587 436 L N -1.974 119.227 121.223 -0.037 0.000 7.138 436 L HA -0.328 4.011 4.340 -0.001 0.000 0.053 436 L C 2.779 179.626 176.870 -0.039 0.000 2.008 436 L CA 3.338 58.159 54.840 -0.032 0.000 1.452 436 L CB -1.510 40.535 42.059 -0.023 0.000 2.931 436 L HN 1.638 nan 8.230 nan 0.000 1.149 437 Q N 0.894 120.675 119.800 -0.032 0.000 2.156 437 Q HA -0.199 4.140 4.340 -0.001 0.000 0.211 437 Q C 0.261 176.235 176.000 -0.044 0.000 0.995 437 Q CA 2.272 58.056 55.803 -0.032 0.000 0.877 437 Q CB -0.952 27.772 28.738 -0.024 0.000 0.920 437 Q HN 0.792 nan 8.270 nan 0.000 0.416 438 E N 1.560 121.730 120.200 -0.050 0.000 2.220 438 E HA 0.207 4.556 4.350 -0.001 0.000 0.272 438 E C -0.823 175.714 176.600 -0.106 0.000 1.099 438 E CA 0.204 56.565 56.400 -0.065 0.000 0.907 438 E CB 0.590 30.257 29.700 -0.055 0.000 1.022 438 E HN 0.093 nan 8.360 nan 0.000 0.428 439 T N 3.553 118.030 114.554 -0.128 0.000 3.305 439 T HA 0.137 4.486 4.350 -0.001 0.000 0.348 439 T C -0.780 173.782 174.700 -0.230 0.000 1.394 439 T CA -0.541 61.428 62.100 -0.220 0.000 1.549 439 T CB 0.149 68.912 68.868 -0.175 0.000 0.962 439 T HN 0.378 nan 8.240 nan 0.000 0.609 440 D N 0.494 120.755 120.400 -0.233 0.000 3.154 440 D HA 0.182 4.821 4.640 -0.001 0.000 0.278 440 D C 0.938 177.142 176.300 -0.160 0.000 1.460 440 D CA -0.172 53.745 54.000 -0.138 0.000 1.114 440 D CB 0.140 40.901 40.800 -0.066 0.000 1.151 440 D HN 0.173 nan 8.370 nan 0.000 0.376 441 N N -0.459 118.158 118.700 -0.138 0.000 2.381 441 N HA 0.272 5.011 4.740 -0.001 0.000 0.289 441 N C -0.275 175.105 175.510 -0.217 0.000 1.288 441 N CA 0.042 53.090 53.050 -0.003 0.000 0.960 441 N CB 0.623 39.123 38.487 0.022 0.000 1.116 441 N HN 0.055 nan 8.380 nan 0.000 0.557 442 F N -1.121 118.826 119.950 -0.005 0.000 2.883 442 F HA 0.509 5.036 4.527 -0.001 0.000 0.351 442 F C 0.295 176.092 175.800 -0.006 0.000 0.970 442 F CA -0.117 57.881 58.000 -0.003 0.000 1.130 442 F CB 0.445 39.445 39.000 -0.000 0.000 1.015 442 F HN 0.524 nan 8.300 nan 0.000 0.585 443 A N -0.600 122.313 122.820 0.155 0.000 2.489 443 A HA 0.668 4.988 4.320 -0.001 0.000 0.293 443 A C -0.741 176.860 177.584 0.029 0.000 1.004 443 A CA -0.003 52.079 52.037 0.074 0.000 0.626 443 A CB 0.462 19.511 19.000 0.082 0.000 1.345 443 A HN 0.026 nan 8.150 nan 0.000 0.447 444 V N -0.186 119.722 119.914 -0.010 0.000 4.200 444 V HA 0.052 4.172 4.120 -0.001 0.000 0.332 444 V C 0.630 176.694 176.094 -0.049 0.000 1.744 444 V CA 0.418 62.669 62.300 -0.080 0.000 1.469 444 V CB 0.164 31.877 31.823 -0.183 0.000 1.024 444 V HN 1.055 nan 8.190 nan 0.000 0.397 445 R N 1.402 121.903 120.500 0.001 0.000 3.955 445 R HA 0.075 4.415 4.340 -0.001 0.000 0.170 445 R C 0.314 176.639 176.300 0.042 0.000 1.821 445 R CA 0.969 57.081 56.100 0.020 0.000 1.329 445 R CB -0.929 29.381 30.300 0.016 0.000 1.345 445 R HN 0.571 nan 8.270 nan 0.000 0.763 446 D N 0.018 120.477 120.400 0.099 0.000 2.363 446 D HA 0.134 4.774 4.640 -0.001 0.000 0.214 446 D C 1.281 177.543 176.300 -0.063 0.000 1.093 446 D CA 0.119 54.200 54.000 0.135 0.000 0.837 446 D CB 0.595 41.617 40.800 0.370 0.000 0.948 446 D HN 0.442 nan 8.370 nan 0.000 0.507 447 G N -0.472 108.283 108.800 -0.075 0.000 2.284 447 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.247 447 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.247 447 G C 0.147 174.898 174.900 -0.248 0.000 1.012 447 G CA 0.088 45.049 45.100 -0.232 0.000 0.618 447 G HN 0.344 nan 8.290 nan 0.000 0.521 448 F N 0.511 120.533 119.950 0.120 0.000 2.440 448 F HA 0.517 5.044 4.527 -0.001 0.000 0.323 448 F C 1.099 176.969 175.800 0.115 0.000 1.192 448 F CA -0.525 57.522 58.000 0.079 0.000 1.252 448 F CB 1.023 40.042 39.000 0.031 0.000 1.214 448 F HN -0.032 nan 8.300 nan 0.000 0.578 449 V N 2.712 122.741 119.914 0.192 0.000 2.385 449 V HA 0.146 4.265 4.120 -0.001 0.000 0.269 449 V C -0.530 175.494 176.094 -0.116 0.000 1.043 449 V CA -0.588 61.761 62.300 0.081 0.000 0.906 449 V CB -0.282 31.550 31.823 0.015 0.000 0.995 449 V HN 0.465 nan 8.190 nan 0.000 0.467 450 Y N 3.107 123.397 120.300 -0.018 0.000 2.519 450 Y HA 0.521 5.070 4.550 -0.001 0.000 0.324 450 Y C 0.199 176.036 175.900 -0.105 0.000 1.214 450 Y CA -0.937 57.129 58.100 -0.057 0.000 1.260 450 Y CB 0.939 39.431 38.460 0.052 0.000 1.311 450 Y HN 0.491 nan 8.280 nan 0.000 0.505 451 Y N 0.007 120.439 120.300 0.221 0.000 2.336 451 Y HA 0.369 4.918 4.550 -0.001 0.000 0.331 451 Y C 0.956 176.953 175.900 0.162 0.000 1.211 451 Y CA 0.373 58.564 58.100 0.153 0.000 1.346 451 Y CB 0.692 39.218 38.460 0.111 0.000 1.271 451 Y HN 0.767 nan 8.280 nan 0.000 0.538 452 G N 2.124 111.109 108.800 0.308 0.000 2.417 452 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.291 452 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.291 452 G C -0.779 174.231 174.900 0.183 0.000 1.094 452 G CA 0.010 45.235 45.100 0.208 0.000 1.146 452 G HN 0.548 nan 8.290 nan 0.000 0.519 453 S N -1.287 114.521 115.700 0.181 0.000 2.536 453 S HA 0.636 5.106 4.470 -0.001 0.000 0.271 453 S C 0.088 174.800 174.600 0.186 0.000 1.134 453 S CA -0.659 57.648 58.200 0.177 0.000 0.897 453 S CB 2.524 65.836 63.200 0.187 0.000 1.094 453 S HN 1.004 nan 8.310 nan 0.000 0.473 454 V N 2.668 122.699 119.914 0.195 0.000 2.488 454 V HA 0.508 4.627 4.120 -0.001 0.000 0.277 454 V C -0.195 176.127 176.094 0.380 0.000 1.046 454 V CA -0.337 62.093 62.300 0.217 0.000 0.986 454 V CB 0.852 32.753 31.823 0.129 0.000 0.989 454 V HN 0.650 nan 8.190 nan 0.000 0.475 455 V N 4.636 124.749 119.914 0.332 0.000 2.709 455 V HA 0.500 4.620 4.120 -0.001 0.000 0.308 455 V C -0.299 175.972 176.094 0.296 0.000 1.062 455 V CA -0.965 61.522 62.300 0.311 0.000 0.901 455 V CB 2.269 34.211 31.823 0.199 0.000 1.003 455 V HN 0.915 nan 8.190 nan 0.000 0.425 456 K N 4.125 124.728 120.400 0.338 0.000 2.274 456 K HA 0.699 5.019 4.320 -0.001 0.000 0.262 456 K C -1.445 175.238 176.600 0.137 0.000 0.961 456 K CA -0.526 55.929 56.287 0.280 0.000 0.833 456 K CB 1.257 34.040 32.500 0.473 0.000 1.102 456 K HN 0.603 nan 8.250 nan 0.000 0.436 457 L N 5.222 126.453 121.223 0.015 0.000 2.277 457 L HA 0.391 4.730 4.340 -0.001 0.000 0.284 457 L C -0.797 176.169 176.870 0.161 0.000 1.028 457 L CA -1.090 53.749 54.840 -0.001 0.000 0.835 457 L CB 1.427 43.316 42.059 -0.285 0.000 1.215 457 L HN 0.333 nan 8.230 nan 0.000 0.425 458 V N 1.170 121.241 119.914 0.263 0.000 2.532 458 V HA 0.175 4.294 4.120 -0.001 0.000 0.295 458 V C -0.122 176.202 176.094 0.383 0.000 1.041 458 V CA -0.699 61.785 62.300 0.307 0.000 0.926 458 V CB 2.035 34.013 31.823 0.258 0.000 0.992 458 V HN 0.644 nan 8.190 nan 0.000 0.457 459 D N 2.622 123.233 120.400 0.352 0.000 2.352 459 D HA 0.132 4.771 4.640 -0.001 0.000 0.245 459 D C 1.490 177.777 176.300 -0.022 0.000 1.224 459 D CA 0.438 54.529 54.000 0.153 0.000 0.879 459 D CB 1.163 41.995 40.800 0.053 0.000 1.057 459 D HN 0.656 nan 8.370 nan 0.000 0.491 460 S N 2.144 117.788 115.700 -0.093 0.000 2.423 460 S HA -0.239 4.231 4.470 -0.001 0.000 0.238 460 S C 1.701 176.236 174.600 -0.110 0.000 1.028 460 S CA 1.251 59.400 58.200 -0.085 0.000 1.000 460 S CB -0.399 62.741 63.200 -0.100 0.000 0.797 460 S HN 0.379 nan 8.310 nan 0.000 0.487 461 V N 1.689 121.500 119.914 -0.173 0.000 2.346 461 V HA 0.073 4.193 4.120 -0.001 0.000 0.244 461 V C 1.430 177.451 176.094 -0.122 0.000 1.037 461 V CA 1.527 63.721 62.300 -0.176 0.000 1.029 461 V CB -0.865 30.803 31.823 -0.258 0.000 0.663 461 V HN 0.877 nan 8.190 nan 0.000 0.454 462 T N -2.470 112.019 114.554 -0.108 0.000 2.930 462 T HA 0.506 4.856 4.350 -0.001 0.000 0.313 462 T C 1.175 175.849 174.700 -0.042 0.000 1.019 462 T CA 0.095 62.148 62.100 -0.078 0.000 1.004 462 T CB 1.105 69.915 68.868 -0.098 0.000 0.987 462 T HN 0.408 nan 8.240 nan 0.000 0.456 463 G N 3.972 112.764 108.800 -0.014 0.000 4.121 463 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.230 463 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.230 463 G C 0.876 175.808 174.900 0.053 0.000 1.038 463 G CA 0.875 45.988 45.100 0.022 0.000 0.660 463 G HN 0.858 nan 8.290 nan 0.000 0.782 464 I N 1.055 121.642 120.570 0.027 0.000 3.087 464 I HA 0.227 4.396 4.170 -0.001 0.000 0.318 464 I C 0.847 177.085 176.117 0.201 0.000 1.209 464 I CA 0.527 61.868 61.300 0.067 0.000 1.460 464 I CB -0.884 37.077 38.000 -0.066 0.000 1.306 464 I HN 0.354 nan 8.210 nan 0.000 0.560 465 A N 6.726 129.733 122.820 0.311 0.000 2.552 465 A HA 0.897 5.217 4.320 -0.001 0.000 0.288 465 A C -0.896 176.852 177.584 0.272 0.000 1.193 465 A CA -0.720 51.526 52.037 0.348 0.000 0.713 465 A CB 1.537 20.654 19.000 0.195 0.000 1.305 465 A HN 0.571 nan 8.150 nan 0.000 0.424 466 L N 0.252 121.480 121.223 0.008 0.000 2.333 466 L HA 0.476 4.816 4.340 -0.001 0.000 0.269 466 L C -2.413 174.378 176.870 -0.132 0.000 1.010 466 L CA -2.170 52.515 54.840 -0.259 0.000 0.818 466 L CB 2.162 43.890 42.059 -0.551 0.000 1.306 466 L HN 0.386 nan 8.230 nan 0.000 0.430 467 P HA 0.001 nan 4.420 nan 0.000 0.260 467 P C -0.799 176.445 177.300 -0.094 0.000 1.207 467 P CA -0.442 62.599 63.100 -0.097 0.000 0.780 467 P CB 0.100 31.739 31.700 -0.100 0.000 0.789 468 R N 4.220 124.676 120.500 -0.074 0.000 4.478 468 R HA -0.116 4.224 4.340 -0.001 0.000 0.228 468 R C -0.714 175.550 176.300 -0.060 0.000 0.457 468 R CA 0.616 56.676 56.100 -0.066 0.000 0.951 468 R CB -1.627 28.506 30.300 -0.278 0.000 0.917 468 R HN 0.243 nan 8.270 nan 0.000 0.295 469 L N 1.475 122.685 121.223 -0.021 0.000 2.469 469 L HA 0.507 4.847 4.340 -0.001 0.000 0.253 469 L C 0.911 177.857 176.870 0.126 0.000 1.143 469 L CA -0.729 54.127 54.840 0.027 0.000 0.804 469 L CB 0.217 42.298 42.059 0.036 0.000 1.214 469 L HN 0.395 nan 8.230 nan 0.000 0.476 470 R N 0.569 121.155 120.500 0.143 0.000 2.445 470 R HA 0.575 4.914 4.340 -0.001 0.000 0.308 470 R C -1.079 175.351 176.300 0.216 0.000 0.961 470 R CA -0.667 55.530 56.100 0.162 0.000 0.862 470 R CB 1.290 31.634 30.300 0.073 0.000 1.144 470 R HN 0.709 nan 8.270 nan 0.000 0.447 471 I N 4.706 125.417 120.570 0.237 0.000 2.352 471 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 471 I C -0.611 175.613 176.117 0.179 0.000 1.036 471 I CA -0.447 60.916 61.300 0.107 0.000 1.336 471 I CB 0.204 38.320 38.000 0.194 0.000 1.407 471 I HN 0.500 nan 8.210 nan 0.000 0.497 472 R N 5.579 126.133 120.500 0.090 0.000 2.670 472 R HA 0.373 4.713 4.340 -0.001 0.000 0.289 472 R C -0.871 175.416 176.300 -0.021 0.000 0.965 472 R CA -1.222 54.955 56.100 0.128 0.000 0.899 472 R CB 1.618 31.992 30.300 0.124 0.000 1.173 472 R HN 0.418 nan 8.270 nan 0.000 0.456 473 K N 1.738 121.911 120.400 -0.378 0.000 2.322 473 K HA 0.203 4.523 4.320 -0.001 0.000 0.283 473 K C -0.238 176.181 176.600 -0.301 0.000 1.042 473 K CA -0.337 55.559 56.287 -0.650 0.000 0.958 473 K CB 0.662 32.388 32.500 -1.289 0.000 0.984 473 K HN 0.474 nan 8.250 nan 0.000 0.473 474 V N 0.986 120.774 119.914 -0.210 0.000 2.994 474 V HA 0.693 4.813 4.120 -0.001 0.000 0.318 474 V C -1.219 174.787 176.094 -0.147 0.000 1.085 474 V CA -0.594 61.615 62.300 -0.152 0.000 0.998 474 V CB 1.998 33.745 31.823 -0.127 0.000 1.063 474 V HN 0.871 nan 8.190 nan 0.000 0.447 475 D N 2.369 122.699 120.400 -0.117 0.000 2.365 475 D HA 0.260 4.899 4.640 -0.001 0.000 0.235 475 D C -0.910 175.343 176.300 -0.078 0.000 1.368 475 D CA -0.344 53.596 54.000 -0.101 0.000 1.001 475 D CB 0.962 41.700 40.800 -0.103 0.000 1.364 475 D HN 0.839 nan 8.370 nan 0.000 0.577 476 K N 3.639 123.997 120.400 -0.071 0.000 5.617 476 K HA -0.232 4.087 4.320 -0.001 0.000 0.401 476 K C 0.254 176.814 176.600 -0.066 0.000 0.978 476 K CA 0.303 56.553 56.287 -0.062 0.000 1.200 476 K CB -0.520 31.950 32.500 -0.050 0.000 1.863 476 K HN 0.527 nan 8.250 nan 0.000 0.382 477 Q N -1.189 118.563 119.800 -0.079 0.000 2.334 477 Q HA -0.283 4.056 4.340 -0.001 0.000 0.231 477 Q C -0.673 175.277 176.000 -0.083 0.000 0.887 477 Q CA 1.901 57.651 55.803 -0.087 0.000 1.261 477 Q CB -0.728 27.968 28.738 -0.071 0.000 1.788 477 Q HN 0.668 nan 8.270 nan 0.000 0.560 478 Q N -0.543 119.210 119.800 -0.077 0.000 2.325 478 Q HA 0.471 4.811 4.340 -0.001 0.000 0.270 478 Q C -0.900 175.064 176.000 -0.061 0.000 1.020 478 Q CA -0.604 55.167 55.803 -0.055 0.000 0.785 478 Q CB 2.026 30.742 28.738 -0.036 0.000 1.259 478 Q HN -0.015 nan 8.270 nan 0.000 0.452 479 V N 5.255 125.144 119.914 -0.042 0.000 2.326 479 V HA 0.085 4.204 4.120 -0.001 0.000 0.249 479 V C 0.550 176.676 176.094 0.054 0.000 1.114 479 V CA -0.194 62.092 62.300 -0.023 0.000 1.028 479 V CB -0.754 31.045 31.823 -0.041 0.000 1.170 479 V HN 0.675 nan 8.190 nan 0.000 0.494 480 I N 4.015 124.578 120.570 -0.011 0.000 2.668 480 I HA 0.106 4.276 4.170 -0.001 0.000 0.285 480 I C 0.486 176.638 176.117 0.058 0.000 1.168 480 I CA 0.496 61.802 61.300 0.010 0.000 1.424 480 I CB 0.401 38.368 38.000 -0.054 0.000 1.377 480 I HN 0.466 nan 8.210 nan 0.000 0.560 481 L N 4.699 126.002 121.223 0.133 0.000 2.808 481 L HA 0.300 4.639 4.340 -0.001 0.000 0.246 481 L C -0.038 176.993 176.870 0.268 0.000 1.153 481 L CA -0.471 54.478 54.840 0.182 0.000 0.956 481 L CB -0.467 41.703 42.059 0.185 0.000 1.270 481 L HN 0.642 nan 8.230 nan 0.000 0.528 482 D N 1.942 122.457 120.400 0.192 0.000 2.752 482 D HA -0.087 4.553 4.640 -0.001 0.000 0.225 482 D C 1.205 177.547 176.300 0.070 0.000 1.104 482 D CA 0.600 54.615 54.000 0.026 0.000 0.832 482 D CB 0.859 41.609 40.800 -0.083 0.000 1.161 482 D HN 0.188 nan 8.370 nan 0.000 0.505 483 A N 2.387 125.234 122.820 0.046 0.000 2.253 483 A HA -0.007 4.312 4.320 -0.001 0.000 0.203 483 A C 1.512 179.126 177.584 0.050 0.000 1.272 483 A CA 1.065 53.161 52.037 0.098 0.000 0.847 483 A CB -0.454 18.618 19.000 0.120 0.000 0.772 483 A HN 0.485 nan 8.150 nan 0.000 0.494 484 S N -2.251 113.468 115.700 0.032 0.000 2.593 484 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 484 S C 1.822 176.469 174.600 0.078 0.000 1.059 484 S CA 0.608 58.834 58.200 0.042 0.000 0.953 484 S CB -1.362 61.844 63.200 0.009 0.000 0.897 484 S HN 1.100 nan 8.310 nan 0.000 0.507 485 C N 1.907 121.253 119.300 0.076 0.000 2.396 485 C HA -0.063 4.396 4.460 -0.001 0.000 0.277 485 C C 2.683 177.807 174.990 0.223 0.000 1.231 485 C CA 1.053 60.133 59.018 0.104 0.000 1.775 485 C CB -1.972 25.803 27.740 0.059 0.000 2.036 485 C HN 0.554 nan 8.230 nan 0.000 0.484 486 S N 0.678 116.502 115.700 0.207 0.000 2.584 486 S HA -0.151 4.319 4.470 -0.001 0.000 0.240 486 S C 1.848 176.614 174.600 0.277 0.000 0.975 486 S CA 1.352 59.700 58.200 0.247 0.000 0.949 486 S CB -0.775 62.520 63.200 0.159 0.000 0.761 486 S HN 0.877 nan 8.310 nan 0.000 0.536 487 E N 0.402 120.753 120.200 0.252 0.000 2.472 487 E HA 0.117 4.467 4.350 -0.001 0.000 0.196 487 E C 0.272 177.096 176.600 0.373 0.000 1.033 487 E CA -0.074 56.481 56.400 0.260 0.000 0.886 487 E CB 0.231 30.021 29.700 0.151 0.000 0.944 487 E HN 0.506 nan 8.360 nan 0.000 0.492 488 E N 2.552 122.971 120.200 0.365 0.000 2.115 488 E HA 0.195 4.544 4.350 -0.001 0.000 0.282 488 E C -2.418 174.280 176.600 0.163 0.000 0.987 488 E CA -2.843 53.737 56.400 0.299 0.000 0.797 488 E CB 1.082 30.974 29.700 0.321 0.000 1.086 488 E HN 0.073 nan 8.360 nan 0.000 0.397 489 P HA 0.011 nan 4.420 nan 0.000 0.275 489 P C -0.128 176.940 177.300 -0.387 0.000 1.227 489 P CA -0.279 62.394 63.100 -0.711 0.000 0.781 489 P CB 1.082 32.323 31.700 -0.765 0.000 0.906 490 V N 2.434 121.993 119.914 -0.590 0.000 2.872 490 V HA 0.188 4.308 4.120 -0.001 0.000 0.307 490 V C 1.133 177.051 176.094 -0.295 0.000 1.072 490 V CA 0.766 62.763 62.300 -0.505 0.000 1.148 490 V CB 0.539 32.031 31.823 -0.552 0.000 0.954 490 V HN 0.759 nan 8.190 nan 0.000 0.490 491 S N 1.916 117.351 115.700 -0.442 0.000 2.632 491 S HA 0.480 4.949 4.470 -0.001 0.000 0.289 491 S C -0.689 173.589 174.600 -0.536 0.000 1.115 491 S CA -0.809 57.012 58.200 -0.632 0.000 0.889 491 S CB 1.755 64.483 63.200 -0.788 0.000 1.116 491 S HN 0.691 nan 8.310 nan 0.000 0.486 492 Q N 1.705 121.342 119.800 -0.271 0.000 2.398 492 Q HA 0.184 4.524 4.340 -0.001 0.000 0.329 492 Q C 0.507 176.469 176.000 -0.065 0.000 1.079 492 Q CA 1.134 56.873 55.803 -0.105 0.000 1.041 492 Q CB -0.643 28.079 28.738 -0.027 0.000 1.084 492 Q HN 0.708 nan 8.270 nan 0.000 0.386 493 L N 1.163 122.401 121.223 0.024 0.000 4.232 493 L HA -0.348 3.992 4.340 -0.001 0.000 0.415 493 L C -0.086 176.881 176.870 0.162 0.000 1.168 493 L CA 0.243 55.138 54.840 0.092 0.000 0.966 493 L CB -1.847 40.293 42.059 0.135 0.000 2.052 493 L HN 0.774 nan 8.230 nan 0.000 0.887 494 H N 0.040 119.143 119.070 0.055 0.000 2.551 494 H HA 0.323 4.878 4.556 -0.001 0.000 0.358 494 H C 0.540 175.891 175.328 0.038 0.000 1.151 494 H CA -0.531 55.558 56.048 0.068 0.000 1.374 494 H CB 1.147 30.999 29.762 0.150 0.000 1.473 494 H HN 0.069 nan 8.280 nan 0.000 0.574 495 K N 1.614 122.086 120.400 0.120 0.000 2.143 495 K HA 0.364 4.684 4.320 -0.001 0.000 0.272 495 K C -1.070 175.552 176.600 0.037 0.000 1.001 495 K CA -0.339 55.969 56.287 0.035 0.000 0.915 495 K CB 0.480 32.966 32.500 -0.024 0.000 1.047 495 K HN 0.657 nan 8.250 nan 0.000 0.458 496 C N -0.003 119.314 119.300 0.029 0.000 3.320 496 C HA 0.931 5.391 4.460 -0.001 0.000 0.335 496 C C -1.096 173.841 174.990 -0.088 0.000 1.430 496 C CA -1.192 57.804 59.018 -0.035 0.000 1.271 496 C CB 0.688 28.428 27.740 -0.000 0.000 1.609 496 C HN 0.857 nan 8.230 nan 0.000 0.457 497 A N -0.089 122.596 122.820 -0.225 0.000 2.515 497 A HA 0.916 5.235 4.320 -0.001 0.000 0.296 497 A C -1.645 175.748 177.584 -0.318 0.000 1.094 497 A CA -0.436 51.552 52.037 -0.082 0.000 0.718 497 A CB 0.994 20.021 19.000 0.045 0.000 1.307 497 A HN 0.926 nan 8.150 nan 0.000 0.408 498 F N 1.508 121.668 119.950 0.351 0.000 2.359 498 F HA 0.360 4.887 4.527 -0.001 0.000 0.369 498 F C 0.769 176.587 175.800 0.031 0.000 1.084 498 F CA -0.330 57.763 58.000 0.154 0.000 1.096 498 F CB 1.643 40.650 39.000 0.012 0.000 1.335 498 F HN 0.715 nan 8.300 nan 0.000 0.457 499 Q N 2.283 122.022 119.800 -0.101 0.000 2.306 499 Q HA 0.496 4.836 4.340 -0.001 0.000 0.241 499 Q C -0.192 175.662 176.000 -0.242 0.000 0.948 499 Q CA -1.007 54.457 55.803 -0.564 0.000 0.886 499 Q CB 1.338 29.463 28.738 -1.021 0.000 1.227 499 Q HN 0.369 nan 8.270 nan 0.000 0.457 500 M N 2.225 121.675 119.600 -0.251 0.000 2.245 500 M HA 0.085 4.564 4.480 -0.001 0.000 0.330 500 M C 1.205 177.429 176.300 -0.126 0.000 1.098 500 M CA 0.216 55.431 55.300 -0.142 0.000 1.172 500 M CB 0.107 32.634 32.600 -0.122 0.000 1.467 500 M HN 0.826 nan 8.290 nan 0.000 0.454 501 I N 0.923 121.437 120.570 -0.092 0.000 2.142 501 I HA -0.316 3.854 4.170 -0.001 0.000 0.240 501 I C 2.037 178.110 176.117 -0.073 0.000 1.078 501 I CA 1.455 62.708 61.300 -0.079 0.000 1.343 501 I CB -0.536 37.414 38.000 -0.084 0.000 1.046 501 I HN 0.690 nan 8.210 nan 0.000 0.405 502 D N 1.178 121.536 120.400 -0.070 0.000 2.087 502 D HA -0.268 4.372 4.640 -0.001 0.000 0.210 502 D C 1.110 177.374 176.300 -0.060 0.000 0.973 502 D CA 0.969 54.935 54.000 -0.058 0.000 0.882 502 D CB -1.092 39.678 40.800 -0.051 0.000 1.019 502 D HN 0.336 nan 8.370 nan 0.000 0.450 503 N N 1.293 119.953 118.700 -0.066 0.000 2.814 503 N HA -0.048 4.692 4.740 -0.001 0.000 0.304 503 N C -0.231 175.211 175.510 -0.113 0.000 1.211 503 N CA -0.070 52.940 53.050 -0.067 0.000 1.158 503 N CB -0.090 38.363 38.487 -0.058 0.000 1.458 503 N HN 0.186 nan 8.380 nan 0.000 0.519 504 E N 1.840 121.980 120.200 -0.101 0.000 2.385 504 E HA -0.095 4.255 4.350 -0.001 0.000 0.201 504 E C 0.559 177.060 176.600 -0.164 0.000 1.250 504 E CA 0.252 56.559 56.400 -0.156 0.000 1.104 504 E CB 0.173 29.832 29.700 -0.068 0.000 1.174 504 E HN 0.691 nan 8.360 nan 0.000 0.461 505 L N -0.608 120.529 121.223 -0.143 0.000 3.039 505 L HA 0.171 4.510 4.340 -0.001 0.000 0.269 505 L C 0.020 176.870 176.870 -0.032 0.000 1.169 505 L CA -0.070 54.755 54.840 -0.024 0.000 0.986 505 L CB 1.151 43.253 42.059 0.072 0.000 1.377 505 L HN -0.066 nan 8.230 nan 0.000 0.575 506 V N -0.579 119.235 119.914 -0.167 0.000 2.713 506 V HA 0.415 4.534 4.120 -0.001 0.000 0.307 506 V C -1.013 174.962 176.094 -0.199 0.000 1.052 506 V CA -0.504 61.761 62.300 -0.058 0.000 0.967 506 V CB 1.733 33.526 31.823 -0.052 0.000 1.019 506 V HN -0.047 nan 8.190 nan 0.000 0.459 507 Y N 1.551 121.879 120.300 0.045 0.000 2.534 507 Y HA 0.467 5.016 4.550 -0.001 0.000 0.345 507 Y C -0.136 175.866 175.900 0.171 0.000 1.031 507 Y CA -0.910 57.251 58.100 0.103 0.000 1.022 507 Y CB 1.852 40.373 38.460 0.100 0.000 1.292 507 Y HN 0.541 nan 8.280 nan 0.000 0.459 508 L N 3.620 125.057 121.223 0.357 0.000 2.562 508 L HA 0.223 4.562 4.340 -0.001 0.000 0.271 508 L C -0.351 176.800 176.870 0.468 0.000 1.167 508 L CA 0.347 55.366 54.840 0.298 0.000 0.917 508 L CB -0.310 41.854 42.059 0.174 0.000 1.187 508 L HN 0.824 nan 8.230 nan 0.000 0.482 509 C N 6.014 125.518 119.300 0.340 0.000 2.667 509 C HA 0.672 5.132 4.460 -0.001 0.000 0.323 509 C C -0.388 174.742 174.990 0.234 0.000 1.214 509 C CA -1.096 58.080 59.018 0.263 0.000 1.721 509 C CB 1.573 29.371 27.740 0.098 0.000 2.275 509 C HN 0.818 nan 8.230 nan 0.000 0.491 510 L N 3.707 124.974 121.223 0.073 0.000 2.309 510 L HA 0.768 5.107 4.340 -0.001 0.000 0.282 510 L C -0.256 176.565 176.870 -0.082 0.000 1.036 510 L CA 0.681 55.542 54.840 0.035 0.000 0.806 510 L CB 1.671 43.648 42.059 -0.137 0.000 1.220 510 L HN 0.780 nan 8.230 nan 0.000 0.429 511 S N 3.542 119.214 115.700 -0.046 0.000 2.689 511 S HA 0.411 4.881 4.470 -0.001 0.000 0.274 511 S C -1.127 173.436 174.600 -0.061 0.000 1.176 511 S CA -0.522 57.586 58.200 -0.154 0.000 1.014 511 S CB 0.042 63.197 63.200 -0.076 0.000 1.071 511 S HN 0.845 nan 8.310 nan 0.000 0.478 512 H N 3.015 122.098 119.070 0.023 0.000 2.385 512 H HA -0.144 4.411 4.556 -0.001 0.000 0.319 512 H C -0.267 175.102 175.328 0.068 0.000 0.985 512 H CA 1.304 57.377 56.048 0.041 0.000 1.067 512 H CB -1.543 28.239 29.762 0.035 0.000 1.610 512 H HN 0.852 nan 8.280 nan 0.000 0.361 513 D N -0.202 120.291 120.400 0.155 0.000 2.733 513 D HA -0.212 4.428 4.640 -0.001 0.000 0.228 513 D C 0.588 176.988 176.300 0.166 0.000 1.182 513 D CA 1.627 55.739 54.000 0.186 0.000 0.620 513 D CB -0.348 40.577 40.800 0.210 0.000 1.027 513 D HN 0.656 nan 8.370 nan 0.000 0.415 514 K N 0.575 121.046 120.400 0.119 0.000 2.507 514 K HA 0.352 4.671 4.320 -0.001 0.000 0.251 514 K C -0.811 175.833 176.600 0.073 0.000 0.943 514 K CA -0.811 55.503 56.287 0.045 0.000 0.794 514 K CB 1.168 33.703 32.500 0.060 0.000 1.188 514 K HN -0.163 nan 8.250 nan 0.000 0.428 515 I N 7.125 127.727 120.570 0.053 0.000 2.301 515 I HA 0.259 4.428 4.170 -0.001 0.000 0.292 515 I C 0.410 176.561 176.117 0.057 0.000 1.046 515 I CA -0.389 60.970 61.300 0.098 0.000 1.282 515 I CB -0.118 37.934 38.000 0.086 0.000 1.409 515 I HN 0.574 nan 8.210 nan 0.000 0.484 516 I N 4.395 125.014 120.570 0.082 0.000 3.002 516 I HA 0.544 4.713 4.170 -0.001 0.000 0.310 516 I C -0.211 175.968 176.117 0.103 0.000 1.087 516 I CA -0.976 60.368 61.300 0.074 0.000 1.017 516 I CB 2.196 40.242 38.000 0.076 0.000 1.226 516 I HN 0.615 nan 8.210 nan 0.000 0.443 517 Q N 2.463 122.320 119.800 0.095 0.000 2.316 517 Q HA 0.427 4.767 4.340 -0.001 0.000 0.215 517 Q C -1.347 174.779 176.000 0.211 0.000 1.020 517 Q CA -0.283 55.595 55.803 0.126 0.000 0.970 517 Q CB 1.296 30.074 28.738 0.067 0.000 1.187 517 Q HN 0.838 nan 8.270 nan 0.000 0.546 518 H N -0.799 118.327 119.070 0.095 0.000 3.046 518 H HA 0.259 4.815 4.556 -0.001 0.000 0.363 518 H C -1.839 173.558 175.328 0.115 0.000 1.203 518 H CA -0.570 55.535 56.048 0.094 0.000 1.169 518 H CB 2.134 31.953 29.762 0.094 0.000 1.851 518 H HN 0.665 nan 8.280 nan 0.000 0.546 519 Q N 2.232 121.643 119.800 -0.648 0.000 2.256 519 Q HA 0.722 5.061 4.340 -0.001 0.000 0.254 519 Q C -1.391 174.292 176.000 -0.528 0.000 0.916 519 Q CA -0.334 55.221 55.803 -0.414 0.000 0.932 519 Q CB 1.310 29.895 28.738 -0.256 0.000 1.207 519 Q HN 0.716 nan 8.270 nan 0.000 0.426 520 A N 2.682 125.429 122.820 -0.123 0.000 2.356 520 A HA 0.612 4.931 4.320 -0.001 0.000 0.310 520 A C -0.453 177.208 177.584 0.128 0.000 1.075 520 A CA -0.483 51.556 52.037 0.003 0.000 0.746 520 A CB 0.833 19.860 19.000 0.045 0.000 1.221 520 A HN 0.828 nan 8.150 nan 0.000 0.443 521 T N 0.398 115.006 114.554 0.089 0.000 2.930 521 T HA 0.445 4.795 4.350 -0.001 0.000 0.306 521 T C 1.348 176.107 174.700 0.099 0.000 1.045 521 T CA 0.129 62.274 62.100 0.075 0.000 1.134 521 T CB 1.237 70.124 68.868 0.032 0.000 0.961 521 T HN 1.350 nan 8.240 nan 0.000 0.545 522 A N 4.172 126.994 122.820 0.004 0.000 1.851 522 A HA 0.053 4.372 4.320 -0.001 0.000 0.216 522 A C 1.971 179.454 177.584 -0.167 0.000 1.195 522 A CA 1.458 53.393 52.037 -0.171 0.000 0.622 522 A CB -0.788 18.125 19.000 -0.145 0.000 0.831 522 A HN 1.143 nan 8.150 nan 0.000 0.444 523 I N -1.667 118.854 120.570 -0.082 0.000 5.742 523 I HA -0.258 3.912 4.170 -0.001 0.000 0.228 523 I C 0.089 176.163 176.117 -0.072 0.000 1.807 523 I CA 1.619 62.884 61.300 -0.059 0.000 1.937 523 I CB -2.805 35.173 38.000 -0.036 0.000 3.356 523 I HN 0.742 nan 8.210 nan 0.000 0.226 524 N N -0.718 117.918 118.700 -0.107 0.000 4.763 524 N HA -0.049 4.691 4.740 -0.001 0.000 0.215 524 N C 0.309 175.727 175.510 -0.152 0.000 1.192 524 N CA -0.001 52.995 53.050 -0.090 0.000 0.727 524 N CB 0.269 38.728 38.487 -0.046 0.000 1.592 524 N HN 0.041 nan 8.380 nan 0.000 0.444 525 E N 0.009 120.132 120.200 -0.129 0.000 2.216 525 E HA 0.052 4.402 4.350 -0.001 0.000 0.192 525 E C 0.062 176.476 176.600 -0.309 0.000 0.973 525 E CA 0.894 57.161 56.400 -0.221 0.000 0.851 525 E CB 0.090 29.660 29.700 -0.217 0.000 0.804 525 E HN 0.459 nan 8.360 nan 0.000 0.477 526 H N 0.258 119.294 119.070 -0.057 0.000 2.488 526 H HA 0.300 4.856 4.556 -0.001 0.000 0.294 526 H C 0.105 175.416 175.328 -0.029 0.000 1.088 526 H CA -0.038 55.993 56.048 -0.027 0.000 1.086 526 H CB 0.639 30.391 29.762 -0.016 0.000 1.569 526 H HN -0.113 nan 8.280 nan 0.000 0.548 527 R N -0.355 120.140 120.500 -0.010 0.000 2.870 527 R HA 0.447 4.787 4.340 -0.001 0.000 0.262 527 R C -0.831 175.397 176.300 -0.120 0.000 1.112 527 R CA -0.626 55.468 56.100 -0.011 0.000 0.976 527 R CB 1.798 32.090 30.300 -0.013 0.000 1.261 527 R HN 0.249 nan 8.270 nan 0.000 0.453 528 H N 0.278 119.344 119.070 -0.007 0.000 3.060 528 H HA 0.195 4.750 4.556 -0.001 0.000 0.330 528 H C -1.185 174.106 175.328 -0.063 0.000 1.305 528 H CA -0.504 55.532 56.048 -0.019 0.000 1.209 528 H CB 2.117 31.877 29.762 -0.004 0.000 1.913 528 H HN 0.113 nan 8.280 nan 0.000 0.534 529 Q N 2.613 122.472 119.800 0.098 0.000 2.456 529 Q HA 0.264 4.603 4.340 -0.001 0.000 0.252 529 Q C -0.652 175.344 176.000 -0.007 0.000 1.042 529 Q CA -0.809 55.005 55.803 0.018 0.000 0.766 529 Q CB 0.394 29.143 28.738 0.017 0.000 1.196 529 Q HN 0.460 nan 8.270 nan 0.000 0.504 530 I N -0.038 120.482 120.570 -0.084 0.000 2.498 530 I HA 0.443 4.612 4.170 -0.001 0.000 0.301 530 I C 0.270 176.336 176.117 -0.084 0.000 0.984 530 I CA -0.813 60.419 61.300 -0.114 0.000 1.204 530 I CB 0.912 38.720 38.000 -0.319 0.000 1.362 530 I HN 0.336 nan 8.210 nan 0.000 0.471 531 N N 2.131 120.787 118.700 -0.073 0.000 2.445 531 N HA 0.190 4.930 4.740 -0.001 0.000 0.264 531 N C -0.303 175.097 175.510 -0.184 0.000 1.227 531 N CA -0.579 52.394 53.050 -0.129 0.000 0.963 531 N CB 0.569 38.946 38.487 -0.184 0.000 1.188 531 N HN 0.598 nan 8.380 nan 0.000 0.491 532 D N 0.170 120.466 120.400 -0.173 0.000 2.228 532 D HA -0.103 4.536 4.640 -0.001 0.000 0.203 532 D C 1.945 178.077 176.300 -0.280 0.000 0.988 532 D CA 1.251 55.133 54.000 -0.196 0.000 0.864 532 D CB -0.605 40.101 40.800 -0.156 0.000 0.928 532 D HN 0.823 nan 8.370 nan 0.000 0.469 533 G N -0.065 108.560 108.800 -0.292 0.000 2.559 533 G HA2 0.013 3.973 3.960 -0.001 0.000 0.216 533 G HA3 0.013 3.973 3.960 -0.001 0.000 0.216 533 G C 1.203 175.865 174.900 -0.397 0.000 1.126 533 G CA 0.645 45.535 45.100 -0.350 0.000 0.778 533 G HN 0.387 nan 8.290 nan 0.000 0.543 534 A N -0.674 121.953 122.820 -0.322 0.000 2.470 534 A HA 0.770 5.090 4.320 -0.001 0.000 0.251 534 A C 1.031 178.496 177.584 -0.200 0.000 1.245 534 A CA 0.610 52.547 52.037 -0.166 0.000 0.932 534 A CB 0.334 19.317 19.000 -0.028 0.000 1.037 534 A HN 0.569 nan 8.150 nan 0.000 0.522 535 A N 0.010 122.588 122.820 -0.403 0.000 2.271 535 A HA 0.608 4.928 4.320 -0.001 0.000 0.317 535 A C -1.044 176.290 177.584 -0.417 0.000 1.245 535 A CA -0.366 51.504 52.037 -0.279 0.000 0.857 535 A CB 0.039 18.915 19.000 -0.206 0.000 1.175 535 A HN 0.427 nan 8.150 nan 0.000 0.512 536 W N 0.725 122.003 121.300 -0.037 0.000 2.706 536 W HA 0.591 5.250 4.660 -0.001 0.000 0.346 536 W C 0.005 176.434 176.519 -0.151 0.000 1.071 536 W CA -0.422 56.893 57.345 -0.051 0.000 1.206 536 W CB 1.634 31.148 29.460 0.089 0.000 1.413 536 W HN 0.494 nan 8.180 nan 0.000 0.542 537 T N 3.523 117.980 114.554 -0.162 0.000 2.767 537 T HA 0.465 4.815 4.350 -0.001 0.000 0.284 537 T C -0.562 173.953 174.700 -0.308 0.000 0.973 537 T CA -0.469 61.412 62.100 -0.365 0.000 0.996 537 T CB 0.673 69.016 68.868 -0.874 0.000 0.927 537 T HN 0.335 nan 8.240 nan 0.000 0.456 538 I N 4.278 124.818 120.570 -0.049 0.000 2.437 538 I HA 0.731 4.900 4.170 -0.001 0.000 0.298 538 I C -0.991 175.151 176.117 0.042 0.000 0.984 538 I CA -1.135 60.194 61.300 0.049 0.000 1.214 538 I CB 0.916 38.999 38.000 0.139 0.000 1.365 538 I HN 0.650 nan 8.210 nan 0.000 0.469 539 I N 5.209 125.832 120.570 0.088 0.000 2.722 539 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 539 I C -0.648 175.525 176.117 0.092 0.000 1.267 539 I CA -0.248 61.106 61.300 0.090 0.000 1.036 539 I CB 2.204 40.284 38.000 0.134 0.000 1.281 539 I HN 0.490 nan 8.210 nan 0.000 0.423 540 S N 3.738 119.479 115.700 0.070 0.000 2.562 540 S HA 0.290 4.760 4.470 -0.001 0.000 0.281 540 S C -0.149 174.491 174.600 0.066 0.000 1.333 540 S CA 0.027 58.265 58.200 0.064 0.000 1.052 540 S CB 0.877 64.101 63.200 0.040 0.000 0.884 540 S HN 0.644 nan 8.310 nan 0.000 0.506 541 T N 2.414 117.012 114.554 0.073 0.000 2.908 541 T HA 0.491 4.841 4.350 -0.001 0.000 0.290 541 T C -0.900 173.805 174.700 0.008 0.000 1.034 541 T CA -0.641 61.510 62.100 0.085 0.000 1.010 541 T CB 1.521 70.527 68.868 0.231 0.000 1.068 541 T HN 0.552 nan 8.240 nan 0.000 0.481 542 D N 0.884 121.215 120.400 -0.116 0.000 2.531 542 D HA 0.509 5.149 4.640 -0.001 0.000 0.244 542 D C -1.043 175.080 176.300 -0.294 0.000 1.090 542 D CA -0.542 53.325 54.000 -0.222 0.000 0.989 542 D CB 2.267 42.904 40.800 -0.271 0.000 1.433 542 D HN 0.412 nan 8.370 nan 0.000 0.492 543 K N 0.179 120.424 120.400 -0.257 0.000 2.477 543 K HA 0.783 5.102 4.320 -0.001 0.000 0.255 543 K C -1.961 174.468 176.600 -0.285 0.000 0.952 543 K CA -0.757 55.299 56.287 -0.384 0.000 0.826 543 K CB 1.984 34.247 32.500 -0.394 0.000 1.331 543 K HN 0.331 nan 8.250 nan 0.000 0.437 544 A N 2.875 125.506 122.820 -0.316 0.000 2.375 544 A HA 0.397 4.717 4.320 -0.001 0.000 0.295 544 A C -1.452 175.899 177.584 -0.388 0.000 1.066 544 A CA -0.604 51.278 52.037 -0.259 0.000 0.722 544 A CB 1.327 20.311 19.000 -0.026 0.000 1.206 544 A HN 0.799 nan 8.150 nan 0.000 0.435 545 E N 1.489 121.391 120.200 -0.496 0.000 2.199 545 E HA 0.649 4.998 4.350 -0.001 0.000 0.269 545 E C -1.861 174.392 176.600 -0.579 0.000 0.899 545 E CA -0.448 55.717 56.400 -0.392 0.000 0.772 545 E CB 1.343 30.911 29.700 -0.220 0.000 1.155 545 E HN 0.628 nan 8.360 nan 0.000 0.408 546 Y N 1.774 122.127 120.300 0.088 0.000 2.425 546 Y HA 0.484 5.033 4.550 -0.001 0.000 0.344 546 Y C -0.182 175.865 175.900 0.246 0.000 0.969 546 Y CA -0.967 57.254 58.100 0.201 0.000 1.052 546 Y CB 2.000 40.640 38.460 0.299 0.000 1.215 546 Y HN 0.319 nan 8.280 nan 0.000 0.451 547 R N 3.353 124.109 120.500 0.427 0.000 2.599 547 R HA 0.711 5.051 4.340 -0.001 0.000 0.295 547 R C -1.621 174.966 176.300 0.477 0.000 0.963 547 R CA -0.778 55.517 56.100 0.325 0.000 0.883 547 R CB 1.709 32.130 30.300 0.200 0.000 1.171 547 R HN 0.637 nan 8.270 nan 0.000 0.450 548 F N 0.523 120.576 119.950 0.172 0.000 2.686 548 F HA 0.729 5.256 4.527 -0.001 0.000 0.311 548 F C -1.935 173.863 175.800 -0.005 0.000 1.128 548 F CA -1.379 56.656 58.000 0.058 0.000 0.946 548 F CB 1.534 40.596 39.000 0.103 0.000 1.336 548 F HN 0.341 nan 8.300 nan 0.000 0.457 549 F N 1.551 121.366 119.950 -0.224 0.000 2.605 549 F HA 0.434 4.961 4.527 -0.001 0.000 0.320 549 F C -1.131 174.477 175.800 -0.321 0.000 1.159 549 F CA -1.172 56.625 58.000 -0.338 0.000 0.999 549 F CB 2.283 40.974 39.000 -0.516 0.000 1.258 549 F HN 0.691 nan 8.300 nan 0.000 0.464 550 E N 5.437 125.192 120.200 -0.741 0.000 1.979 550 E HA 0.380 4.729 4.350 -0.001 0.000 0.285 550 E C 1.013 176.825 176.600 -1.313 0.000 1.188 550 E CA 0.074 56.021 56.400 -0.755 0.000 1.214 550 E CB 0.649 30.119 29.700 -0.383 0.000 1.210 550 E HN 0.720 nan 8.360 nan 0.000 0.477 551 A N 3.527 125.461 122.820 -1.477 0.000 1.869 551 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 551 A C 1.475 178.701 177.584 -0.596 0.000 1.203 551 A CA 1.299 52.645 52.037 -1.151 0.000 0.638 551 A CB -0.072 18.566 19.000 -0.604 0.000 0.831 551 A HN 0.351 nan 8.150 nan 0.000 0.450 552 M N -1.213 118.134 119.600 -0.421 0.000 2.099 552 M HA 0.281 4.760 4.480 -0.001 0.000 0.181 552 M C 1.712 177.857 176.300 -0.257 0.000 0.985 552 M CA 0.399 55.547 55.300 -0.254 0.000 1.530 552 M CB -1.890 30.603 32.600 -0.178 0.000 0.983 552 M HN 0.342 nan 8.290 nan 0.000 0.750 553 G N 0.036 108.731 108.800 -0.176 0.000 2.224 553 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.357 553 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.357 553 G C -0.151 174.642 174.900 -0.178 0.000 1.436 553 G CA -0.109 44.901 45.100 -0.151 0.000 1.070 553 G HN 0.635 nan 8.290 nan 0.000 0.556 554 Q N -0.181 119.545 119.800 -0.123 0.000 2.558 554 Q HA 0.417 4.757 4.340 -0.001 0.000 0.252 554 Q C 0.238 176.193 176.000 -0.076 0.000 1.015 554 Q CA -0.812 54.928 55.803 -0.106 0.000 0.720 554 Q CB 1.098 29.794 28.738 -0.070 0.000 1.215 554 Q HN 0.716 nan 8.270 nan 0.000 0.500 555 V N 0.852 120.711 119.914 -0.091 0.000 3.239 555 V HA 0.004 4.123 4.120 -0.001 0.000 0.297 555 V C 0.931 177.005 176.094 -0.033 0.000 1.206 555 V CA 1.323 63.583 62.300 -0.067 0.000 1.325 555 V CB 0.437 32.211 31.823 -0.082 0.000 0.981 555 V HN 0.788 nan 8.190 nan 0.000 0.513 556 A N 2.376 125.181 122.820 -0.025 0.000 2.030 556 A HA 0.219 4.538 4.320 -0.001 0.000 0.215 556 A C 1.060 178.643 177.584 -0.001 0.000 1.164 556 A CA 0.321 52.355 52.037 -0.004 0.000 0.697 556 A CB -0.644 18.354 19.000 -0.004 0.000 0.827 556 A HN 0.917 nan 8.150 nan 0.000 0.457 557 N N 0.595 119.284 118.700 -0.019 0.000 2.445 557 N HA 0.441 5.180 4.740 -0.001 0.000 0.264 557 N C -2.708 172.776 175.510 -0.043 0.000 1.227 557 N CA -1.637 51.398 53.050 -0.026 0.000 0.963 557 N CB -0.129 38.338 38.487 -0.034 0.000 1.188 557 N HN 0.085 nan 8.380 nan 0.000 0.491 558 P HA 0.271 nan 4.420 nan 0.000 0.279 558 P C 0.671 177.885 177.300 -0.142 0.000 1.282 558 P CA -0.442 62.592 63.100 -0.111 0.000 0.788 558 P CB 0.812 32.422 31.700 -0.149 0.000 1.139 559 I N -1.251 119.185 120.570 -0.224 0.000 2.867 559 I HA -0.093 4.077 4.170 -0.001 0.000 0.265 559 I C 2.151 178.136 176.117 -0.221 0.000 1.162 559 I CA 0.983 62.160 61.300 -0.205 0.000 1.471 559 I CB -1.764 35.986 38.000 -0.416 0.000 1.123 559 I HN 0.421 nan 8.210 nan 0.000 0.440 560 S N 1.567 117.037 115.700 -0.384 0.000 2.287 560 S HA -0.203 4.266 4.470 -0.001 0.000 0.522 560 S C -1.599 172.752 174.600 -0.414 0.000 0.946 560 S CA 2.194 60.098 58.200 -0.494 0.000 3.250 560 S CB -2.149 60.849 63.200 -0.337 0.000 2.279 560 S HN 0.246 nan 8.310 nan 0.000 0.548 561 P HA 0.328 nan 4.420 nan 0.000 0.263 561 P C -0.824 176.345 177.300 -0.218 0.000 1.601 561 P CA -0.258 62.723 63.100 -0.199 0.000 1.161 561 P CB -0.706 30.922 31.700 -0.119 0.000 1.730 562 C N 6.656 125.821 119.300 -0.224 0.000 2.566 562 C HA 0.228 4.687 4.460 -0.001 0.000 0.393 562 C C -1.297 173.603 174.990 -0.150 0.000 1.309 562 C CA -1.181 57.688 59.018 -0.248 0.000 1.801 562 C CB -0.377 27.438 27.740 0.125 0.000 2.493 562 C HN 0.473 nan 8.230 nan 0.000 0.575 563 P HA 0.231 nan 4.420 nan 0.000 0.271 563 P C -0.912 176.478 177.300 0.150 0.000 1.218 563 P CA 0.224 63.344 63.100 0.034 0.000 0.780 563 P CB 0.807 32.529 31.700 0.037 0.000 0.901 564 V N 3.640 123.694 119.914 0.233 0.000 2.444 564 V HA 0.199 4.318 4.120 -0.001 0.000 0.294 564 V C 0.265 176.508 176.094 0.248 0.000 1.022 564 V CA -0.774 61.642 62.300 0.192 0.000 0.850 564 V CB 2.110 34.007 31.823 0.124 0.000 0.992 564 V HN 0.272 nan 8.190 nan 0.000 0.426 565 V N 4.345 124.398 119.914 0.232 0.000 2.407 565 V HA 0.490 4.609 4.120 -0.001 0.000 0.278 565 V C 1.168 177.348 176.094 0.144 0.000 1.037 565 V CA 0.584 63.040 62.300 0.260 0.000 0.900 565 V CB 1.234 33.171 31.823 0.189 0.000 0.983 565 V HN 0.971 nan 8.190 nan 0.000 0.459 566 G N 3.527 112.410 108.800 0.139 0.000 2.486 566 G HA2 0.226 4.185 3.960 -0.001 0.000 0.210 566 G HA3 0.226 4.185 3.960 -0.001 0.000 0.210 566 G C 0.452 175.405 174.900 0.089 0.000 1.168 566 G CA 0.836 45.986 45.100 0.084 0.000 0.820 566 G HN 0.837 nan 8.290 nan 0.000 0.544 567 S N -1.455 114.326 115.700 0.135 0.000 2.570 567 S HA 0.632 5.101 4.470 -0.001 0.000 0.270 567 S C -1.457 173.219 174.600 0.126 0.000 1.149 567 S CA -0.800 57.475 58.200 0.124 0.000 0.837 567 S CB 1.938 65.223 63.200 0.142 0.000 1.124 567 S HN 0.574 nan 8.310 nan 0.000 0.465 568 L N 1.469 122.741 121.223 0.081 0.000 2.316 568 L HA 0.653 4.993 4.340 -0.001 0.000 0.280 568 L C -0.433 176.472 176.870 0.059 0.000 1.006 568 L CA -0.212 54.649 54.840 0.035 0.000 0.836 568 L CB 1.215 43.286 42.059 0.021 0.000 1.221 568 L HN 0.966 nan 8.230 nan 0.000 0.418 569 E N 3.692 123.910 120.200 0.029 0.000 2.191 569 E HA 0.371 4.720 4.350 -0.001 0.000 0.278 569 E C -1.584 175.046 176.600 0.051 0.000 0.972 569 E CA -0.700 55.742 56.400 0.071 0.000 0.804 569 E CB 2.215 32.005 29.700 0.150 0.000 1.110 569 E HN 0.476 nan 8.360 nan 0.000 0.394 570 V N 5.406 125.363 119.914 0.071 0.000 2.304 570 V HA 0.292 4.411 4.120 -0.001 0.000 0.278 570 V C -1.522 174.596 176.094 0.040 0.000 1.018 570 V CA -0.416 61.929 62.300 0.076 0.000 0.814 570 V CB 0.948 32.855 31.823 0.139 0.000 1.021 570 V HN 0.767 nan 8.190 nan 0.000 0.440 571 D N 4.383 124.806 120.400 0.037 0.000 2.374 571 D HA 0.784 5.424 4.640 -0.001 0.000 0.239 571 D C 0.240 176.563 176.300 0.038 0.000 0.991 571 D CA 0.077 54.093 54.000 0.028 0.000 0.960 571 D CB 1.713 42.529 40.800 0.028 0.000 1.284 571 D HN 1.133 nan 8.370 nan 0.000 0.512 572 G N -0.532 108.294 108.800 0.043 0.000 3.138 572 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.685 572 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.685 572 G C -0.774 174.207 174.900 0.136 0.000 0.995 572 G CA -0.007 45.135 45.100 0.071 0.000 0.849 572 G HN 0.870 nan 8.290 nan 0.000 0.537 573 H N 1.290 120.375 119.070 0.025 0.000 3.463 573 H HA 0.676 5.232 4.556 -0.001 0.000 0.213 573 H C 1.497 176.841 175.328 0.026 0.000 1.629 573 H CA 0.061 56.127 56.048 0.030 0.000 1.681 573 H CB 1.526 31.306 29.762 0.030 0.000 1.239 573 H HN 2.087 nan 8.280 nan 0.000 0.948 574 G N 0.577 109.246 108.800 -0.217 0.000 2.569 574 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.259 574 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.259 574 G C 0.559 175.414 174.900 -0.075 0.000 1.263 574 G CA 0.780 45.761 45.100 -0.198 0.000 0.928 574 G HN 0.641 nan 8.290 nan 0.000 0.572 575 E N 0.217 120.393 120.200 -0.040 0.000 2.285 575 E HA 0.351 4.700 4.350 -0.001 0.000 0.194 575 E C 2.388 178.995 176.600 0.012 0.000 0.997 575 E CA 1.861 58.255 56.400 -0.010 0.000 0.845 575 E CB -0.452 29.239 29.700 -0.015 0.000 0.782 575 E HN 1.272 nan 8.360 nan 0.000 0.491 576 A N 0.158 122.991 122.820 0.021 0.000 2.476 576 A HA 0.267 4.587 4.320 -0.001 0.000 0.263 576 A C 0.371 177.988 177.584 0.055 0.000 1.342 576 A CA -0.207 51.849 52.037 0.031 0.000 0.926 576 A CB -0.198 18.817 19.000 0.025 0.000 1.019 576 A HN 0.066 nan 8.150 nan 0.000 0.515 577 S N 1.492 117.241 115.700 0.081 0.000 2.533 577 S HA 0.404 4.873 4.470 -0.001 0.000 0.282 577 S C 0.326 174.969 174.600 0.071 0.000 1.304 577 S CA -0.085 58.187 58.200 0.119 0.000 1.063 577 S CB 0.440 63.764 63.200 0.206 0.000 0.881 577 S HN 0.538 nan 8.310 nan 0.000 0.493 578 R N 1.296 121.836 120.500 0.067 0.000 2.888 578 R HA 0.644 4.984 4.340 -0.001 0.000 0.266 578 R C -1.260 175.068 176.300 0.047 0.000 1.020 578 R CA -0.927 55.208 56.100 0.059 0.000 0.963 578 R CB 1.110 31.466 30.300 0.094 0.000 1.197 578 R HN 0.409 nan 8.270 nan 0.000 0.481 579 V N 2.136 122.072 119.914 0.036 0.000 2.409 579 V HA 0.296 4.415 4.120 -0.001 0.000 0.291 579 V C -0.340 175.757 176.094 0.004 0.000 1.020 579 V CA -0.747 61.556 62.300 0.005 0.000 0.848 579 V CB 1.898 33.693 31.823 -0.047 0.000 0.990 579 V HN 0.486 nan 8.190 nan 0.000 0.430 580 E N 5.082 125.252 120.200 -0.050 0.000 2.156 580 E HA 0.500 4.850 4.350 -0.001 0.000 0.279 580 E C -0.938 175.483 176.600 -0.299 0.000 0.965 580 E CA -0.381 55.927 56.400 -0.153 0.000 0.789 580 E CB 2.384 31.952 29.700 -0.219 0.000 1.098 580 E HN 0.481 nan 8.360 nan 0.000 0.397 581 L N 3.589 124.674 121.223 -0.230 0.000 2.296 581 L HA 0.363 4.702 4.340 -0.001 0.000 0.286 581 L C -0.274 176.588 176.870 -0.013 0.000 1.023 581 L CA -0.566 54.198 54.840 -0.127 0.000 0.812 581 L CB 0.777 42.776 42.059 -0.100 0.000 1.223 581 L HN 0.470 nan 8.230 nan 0.000 0.421 582 H N 1.933 121.147 119.070 0.240 0.000 2.511 582 H HA 0.688 5.243 4.556 -0.001 0.000 0.328 582 H C 0.274 175.667 175.328 0.108 0.000 1.044 582 H CA -0.303 55.831 56.048 0.144 0.000 1.212 582 H CB 2.002 31.793 29.762 0.049 0.000 1.428 582 H HN 0.793 nan 8.280 nan 0.000 0.483 583 G N 1.657 110.385 108.800 -0.120 0.000 2.726 583 G HA2 0.379 4.339 3.960 -0.001 0.000 0.198 583 G HA3 0.379 4.339 3.960 -0.001 0.000 0.198 583 G C -1.474 173.038 174.900 -0.647 0.000 1.195 583 G CA -0.835 44.057 45.100 -0.347 0.000 0.951 583 G HN 0.569 nan 8.290 nan 0.000 0.532 584 R N -0.424 119.681 120.500 -0.658 0.000 2.626 584 R HA 0.475 4.814 4.340 -0.001 0.000 0.274 584 R C -1.181 174.958 176.300 -0.268 0.000 1.031 584 R CA -0.083 55.773 56.100 -0.407 0.000 0.898 584 R CB 1.433 31.645 30.300 -0.148 0.000 1.222 584 R HN 0.484 nan 8.270 nan 0.000 0.455 585 D N 1.876 122.188 120.400 -0.146 0.000 3.041 585 D HA -0.194 4.446 4.640 -0.001 0.000 0.220 585 D C -0.485 175.937 176.300 0.203 0.000 1.157 585 D CA 1.206 55.218 54.000 0.020 0.000 0.876 585 D CB -1.266 39.542 40.800 0.015 0.000 1.107 585 D HN 0.399 nan 8.370 nan 0.000 0.422 586 F N 0.181 120.189 119.950 0.096 0.000 2.496 586 F HA 0.184 4.711 4.527 -0.001 0.000 0.344 586 F C 1.611 177.570 175.800 0.264 0.000 1.155 586 F CA -0.073 58.025 58.000 0.162 0.000 1.302 586 F CB 0.705 39.822 39.000 0.195 0.000 1.159 586 F HN -0.395 nan 8.300 nan 0.000 0.595 587 K N 2.078 122.702 120.400 0.373 0.000 2.512 587 K HA 0.274 4.593 4.320 -0.001 0.000 0.263 587 K C -2.159 174.335 176.600 -0.177 0.000 0.966 587 K CA -1.786 54.523 56.287 0.036 0.000 0.851 587 K CB 1.487 33.975 32.500 -0.021 0.000 1.395 587 K HN 0.056 nan 8.250 nan 0.000 0.440 588 P HA -0.123 nan 4.420 nan 0.000 0.223 588 P C 0.241 177.449 177.300 -0.153 0.000 1.144 588 P CA 1.154 63.949 63.100 -0.509 0.000 0.783 588 P CB 0.109 31.458 31.700 -0.584 0.000 0.771 589 N N -0.100 118.541 118.700 -0.098 0.000 2.597 589 N HA 0.066 4.806 4.740 -0.001 0.000 0.269 589 N C -0.526 175.001 175.510 0.029 0.000 1.204 589 N CA 0.109 53.142 53.050 -0.028 0.000 0.947 589 N CB -0.739 37.732 38.487 -0.028 0.000 1.258 589 N HN 0.145 nan 8.380 nan 0.000 0.508 590 L N -0.710 120.540 121.223 0.044 0.000 2.408 590 L HA 0.485 4.824 4.340 -0.001 0.000 0.268 590 L C -0.227 176.688 176.870 0.076 0.000 0.986 590 L CA -0.783 54.102 54.840 0.075 0.000 0.820 590 L CB 2.596 44.685 42.059 0.051 0.000 1.303 590 L HN 0.036 nan 8.230 nan 0.000 0.411 591 K N 1.840 122.323 120.400 0.139 0.000 2.324 591 K HA 0.553 4.873 4.320 -0.001 0.000 0.253 591 K C -1.141 175.606 176.600 0.244 0.000 0.932 591 K CA -0.606 55.770 56.287 0.150 0.000 0.799 591 K CB 2.642 35.245 32.500 0.172 0.000 1.154 591 K HN 0.389 nan 8.250 nan 0.000 0.425 592 V N 4.133 124.132 119.914 0.142 0.000 2.498 592 V HA 0.446 4.566 4.120 -0.001 0.000 0.279 592 V C -1.358 174.925 176.094 0.315 0.000 1.048 592 V CA -0.291 62.112 62.300 0.172 0.000 0.967 592 V CB 0.211 32.047 31.823 0.022 0.000 0.988 592 V HN 0.670 nan 8.190 nan 0.000 0.473 593 W N 4.838 126.155 121.300 0.028 0.000 2.578 593 W HA 0.684 5.343 4.660 -0.001 0.000 0.346 593 W C -0.761 175.802 176.519 0.072 0.000 1.075 593 W CA -0.817 56.594 57.345 0.111 0.000 1.233 593 W CB 1.612 31.113 29.460 0.068 0.000 1.358 593 W HN 0.466 nan 8.180 nan 0.000 0.574 594 F N 2.799 122.832 119.950 0.139 0.000 2.359 594 F HA 0.512 5.039 4.527 -0.001 0.000 0.369 594 F C 1.040 176.833 175.800 -0.011 0.000 1.084 594 F CA -0.204 57.814 58.000 0.030 0.000 1.096 594 F CB 0.674 39.673 39.000 -0.001 0.000 1.335 594 F HN 0.643 nan 8.300 nan 0.000 0.457 595 G N 2.554 111.349 108.800 -0.007 0.000 2.574 595 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.301 595 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.301 595 G C 0.799 175.871 174.900 0.287 0.000 1.166 595 G CA 0.251 45.201 45.100 -0.250 0.000 0.971 595 G HN 1.099 nan 8.290 nan 0.000 0.542 596 A N -0.125 122.945 122.820 0.417 0.000 2.545 596 A HA 0.629 4.948 4.320 -0.001 0.000 0.277 596 A C 0.717 178.572 177.584 0.452 0.000 1.301 596 A CA 1.425 53.851 52.037 0.648 0.000 0.935 596 A CB 0.111 19.443 19.000 0.554 0.000 1.093 596 A HN 1.176 nan 8.150 nan 0.000 0.519 597 T N 3.653 118.362 114.554 0.259 0.000 2.874 597 T HA 0.403 4.752 4.350 -0.001 0.000 0.321 597 T C -2.993 171.519 174.700 -0.313 0.000 1.075 597 T CA -1.322 60.752 62.100 -0.044 0.000 0.966 597 T CB 1.328 70.213 68.868 0.029 0.000 1.001 597 T HN 0.205 nan 8.240 nan 0.000 0.476 598 P HA 0.312 nan 4.420 nan 0.000 0.282 598 P C -0.289 176.701 177.300 -0.517 0.000 1.262 598 P CA -0.295 62.104 63.100 -1.167 0.000 0.773 598 P CB 1.046 31.654 31.700 -1.821 0.000 0.879 599 V N 2.655 122.390 119.914 -0.298 0.000 3.336 599 V HA 0.305 4.424 4.120 -0.001 0.000 0.314 599 V C 0.722 176.716 176.094 -0.166 0.000 1.088 599 V CA -0.827 61.342 62.300 -0.218 0.000 1.033 599 V CB 0.714 32.419 31.823 -0.197 0.000 1.181 599 V HN 0.434 nan 8.190 nan 0.000 0.449 600 E N 0.995 121.106 120.200 -0.148 0.000 2.217 600 E HA 0.259 4.609 4.350 -0.001 0.000 0.279 600 E C -0.666 175.855 176.600 -0.132 0.000 1.068 600 E CA 0.151 56.477 56.400 -0.123 0.000 0.882 600 E CB 0.443 30.075 29.700 -0.113 0.000 1.039 600 E HN 0.727 nan 8.360 nan 0.000 0.418 601 T N 4.573 119.062 114.554 -0.108 0.000 2.772 601 T HA 0.321 4.670 4.350 -0.001 0.000 0.288 601 T C -0.626 174.001 174.700 -0.121 0.000 0.994 601 T CA -0.696 61.332 62.100 -0.120 0.000 0.951 601 T CB 1.273 70.110 68.868 -0.051 0.000 0.933 601 T HN 0.348 nan 8.240 nan 0.000 0.447 602 T N 3.976 118.379 114.554 -0.252 0.000 2.749 602 T HA 0.380 4.730 4.350 -0.001 0.000 0.287 602 T C -0.421 174.285 174.700 0.010 0.000 0.970 602 T CA -0.485 61.525 62.100 -0.149 0.000 0.980 602 T CB 0.106 68.796 68.868 -0.297 0.000 0.924 602 T HN 0.495 nan 8.240 nan 0.000 0.456 603 F N 3.842 123.788 119.950 -0.007 0.000 2.445 603 F HA 0.452 4.978 4.527 -0.001 0.000 0.359 603 F C 1.063 176.922 175.800 0.098 0.000 1.101 603 F CA -0.705 57.325 58.000 0.051 0.000 1.177 603 F CB 0.693 39.720 39.000 0.045 0.000 1.110 603 F HN 0.457 nan 8.300 nan 0.000 0.522 604 R N 2.780 122.955 120.500 -0.542 0.000 2.039 604 R HA 0.279 4.618 4.340 -0.001 0.000 0.218 604 R C -0.186 175.671 176.300 -0.737 0.000 1.220 604 R CA 1.067 56.941 56.100 -0.377 0.000 0.993 604 R CB 0.031 30.232 30.300 -0.165 0.000 0.881 604 R HN 0.723 nan 8.270 nan 0.000 0.450 605 S N -1.340 113.825 115.700 -0.892 0.000 2.651 605 S HA 0.247 4.717 4.470 -0.001 0.000 0.279 605 S C 0.080 174.435 174.600 -0.408 0.000 1.148 605 S CA -0.919 56.932 58.200 -0.582 0.000 0.837 605 S CB 1.548 64.644 63.200 -0.173 0.000 1.138 605 S HN 0.303 nan 8.310 nan 0.000 0.478 606 E N 0.828 121.079 120.200 0.086 0.000 2.448 606 E HA -0.188 4.162 4.350 -0.001 0.000 0.203 606 E C 1.101 177.590 176.600 -0.186 0.000 1.046 606 E CA 1.459 57.959 56.400 0.166 0.000 0.871 606 E CB -0.195 29.586 29.700 0.135 0.000 0.790 606 E HN 0.860 nan 8.360 nan 0.000 0.545 607 E N 0.029 120.095 120.200 -0.224 0.000 2.538 607 E HA 0.160 4.510 4.350 -0.001 0.000 0.207 607 E C 0.059 176.553 176.600 -0.178 0.000 1.002 607 E CA -0.202 55.986 56.400 -0.354 0.000 0.952 607 E CB 0.838 30.427 29.700 -0.186 0.000 1.031 607 E HN -0.110 nan 8.360 nan 0.000 0.476 608 S N 0.691 116.398 115.700 0.011 0.000 2.614 608 S HA 0.555 5.024 4.470 -0.001 0.000 0.275 608 S C -1.336 173.344 174.600 0.134 0.000 1.161 608 S CA -0.696 57.592 58.200 0.148 0.000 0.969 608 S CB 0.926 64.141 63.200 0.023 0.000 1.059 608 S HN 0.273 nan 8.310 nan 0.000 0.482 609 L N 5.447 126.762 121.223 0.153 0.000 2.393 609 L HA 0.698 5.037 4.340 -0.001 0.000 0.260 609 L C -0.819 176.072 176.870 0.035 0.000 1.002 609 L CA -0.921 53.920 54.840 0.001 0.000 0.818 609 L CB 2.432 44.371 42.059 -0.199 0.000 1.369 609 L HN 0.857 nan 8.230 nan 0.000 0.412 610 H N 0.523 119.553 119.070 -0.067 0.000 2.996 610 H HA 0.680 5.236 4.556 -0.001 0.000 0.368 610 H C -1.437 173.867 175.328 -0.040 0.000 1.185 610 H CA -0.719 55.291 56.048 -0.063 0.000 1.160 610 H CB 1.970 31.702 29.762 -0.051 0.000 1.820 610 H HN 0.894 nan 8.280 nan 0.000 0.547 611 C N 1.091 120.323 119.300 -0.115 0.000 3.335 611 C HA 0.834 5.294 4.460 -0.001 0.000 0.356 611 C C -0.356 174.606 174.990 -0.046 0.000 1.570 611 C CA -0.397 58.530 59.018 -0.151 0.000 1.271 611 C CB 1.336 29.030 27.740 -0.077 0.000 1.873 611 C HN 0.997 nan 8.230 nan 0.000 0.439 612 S N 0.151 115.792 115.700 -0.099 0.000 2.593 612 S HA 0.770 5.239 4.470 -0.001 0.000 0.297 612 S C -0.772 173.673 174.600 -0.258 0.000 1.112 612 S CA -0.466 57.669 58.200 -0.109 0.000 1.043 612 S CB 0.850 63.993 63.200 -0.095 0.000 1.054 612 S HN 0.650 nan 8.310 nan 0.000 0.516 613 I N 2.413 122.829 120.570 -0.257 0.000 2.529 613 I HA 0.334 4.503 4.170 -0.001 0.000 0.284 613 I C -2.228 173.649 176.117 -0.400 0.000 1.082 613 I CA -1.793 59.222 61.300 -0.475 0.000 1.406 613 I CB -0.256 37.619 38.000 -0.209 0.000 1.405 613 I HN 0.449 nan 8.210 nan 0.000 0.548 614 P HA 0.322 nan 4.420 nan 0.000 0.281 614 P C -2.615 174.684 177.300 -0.001 0.000 1.249 614 P CA -1.615 61.320 63.100 -0.276 0.000 0.810 614 P CB 0.104 31.593 31.700 -0.352 0.000 1.008 615 P HA -0.048 nan 4.420 nan 0.000 0.267 615 P C 1.039 178.330 177.300 -0.016 0.000 1.209 615 P CA 0.159 63.283 63.100 0.040 0.000 0.763 615 P CB 0.238 31.937 31.700 -0.002 0.000 0.816 616 V N 2.991 122.857 119.914 -0.080 0.000 2.242 616 V HA -0.401 3.718 4.120 -0.001 0.000 0.257 616 V C 2.253 178.210 176.094 -0.228 0.000 1.073 616 V CA 2.830 64.853 62.300 -0.462 0.000 1.058 616 V CB -2.096 29.523 31.823 -0.340 0.000 0.664 616 V HN 0.682 nan 8.190 nan 0.000 0.451 617 S N 1.929 117.569 115.700 -0.099 0.000 2.389 617 S HA -0.383 4.086 4.470 -0.001 0.000 0.231 617 S C 1.836 176.424 174.600 -0.020 0.000 1.052 617 S CA 2.161 60.337 58.200 -0.040 0.000 1.053 617 S CB -0.778 62.412 63.200 -0.017 0.000 0.886 617 S HN 0.921 nan 8.310 nan 0.000 0.456 618 Q N -0.009 119.775 119.800 -0.027 0.000 2.392 618 Q HA 0.377 4.716 4.340 -0.001 0.000 0.203 618 Q C 1.662 177.675 176.000 0.022 0.000 0.917 618 Q CA 0.345 56.147 55.803 -0.003 0.000 0.939 618 Q CB -0.205 28.521 28.738 -0.020 0.000 1.063 618 Q HN 0.393 nan 8.270 nan 0.000 0.516 619 V N 1.502 121.419 119.914 0.005 0.000 3.510 619 V HA 0.016 4.136 4.120 -0.001 0.000 0.270 619 V C 0.322 176.531 176.094 0.193 0.000 1.201 619 V CA 0.865 63.208 62.300 0.071 0.000 1.166 619 V CB -0.362 31.484 31.823 0.038 0.000 0.825 619 V HN 0.466 nan 8.190 nan 0.000 0.484 620 R N 0.971 121.578 120.500 0.179 0.000 2.664 620 R HA 0.259 4.599 4.340 -0.001 0.000 0.260 620 R C -1.653 174.755 176.300 0.180 0.000 1.062 620 R CA -0.245 56.013 56.100 0.264 0.000 0.902 620 R CB 1.237 31.739 30.300 0.337 0.000 1.258 620 R HN 0.294 nan 8.270 nan 0.000 0.465 621 N N 0.455 119.256 118.700 0.168 0.000 3.100 621 N HA 0.266 5.006 4.740 -0.001 0.000 0.344 621 N C 0.251 175.841 175.510 0.133 0.000 1.413 621 N CA -0.586 52.540 53.050 0.127 0.000 0.752 621 N CB 0.596 39.140 38.487 0.095 0.000 1.519 621 N HN 0.639 nan 8.380 nan 0.000 0.620 622 E N -0.997 119.250 120.200 0.079 0.000 2.072 622 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 622 E C 1.258 177.899 176.600 0.067 0.000 0.985 622 E CA 0.834 57.269 56.400 0.057 0.000 0.801 622 E CB -0.085 29.617 29.700 0.003 0.000 0.750 622 E HN 0.514 nan 8.360 nan 0.000 0.452 623 Q N 0.218 120.048 119.800 0.050 0.000 2.197 623 Q HA -0.148 4.191 4.340 -0.001 0.000 0.207 623 Q C 1.806 177.822 176.000 0.026 0.000 0.984 623 Q CA 1.977 57.802 55.803 0.037 0.000 0.869 623 Q CB 0.019 28.784 28.738 0.046 0.000 0.906 623 Q HN 0.387 nan 8.270 nan 0.000 0.426 624 T N -5.114 109.451 114.554 0.018 0.000 3.091 624 T HA 0.078 4.428 4.350 -0.001 0.000 0.277 624 T C 1.071 175.698 174.700 -0.122 0.000 0.996 624 T CA 0.125 62.140 62.100 -0.141 0.000 0.897 624 T CB -0.084 68.633 68.868 -0.251 0.000 1.109 624 T HN 0.239 nan 8.240 nan 0.000 0.534 625 H N 0.332 119.393 119.070 -0.014 0.000 2.289 625 H HA -0.101 4.455 4.556 -0.001 0.000 0.296 625 H C 1.721 177.092 175.328 0.072 0.000 1.091 625 H CA 2.737 58.811 56.048 0.043 0.000 1.274 625 H CB -0.391 29.411 29.762 0.067 0.000 1.364 625 H HN 0.472 nan 8.280 nan 0.000 0.490 626 W N 1.691 122.984 121.300 -0.011 0.000 2.274 626 W HA -0.416 4.244 4.660 -0.001 0.000 0.333 626 W C 2.822 179.252 176.519 -0.149 0.000 1.290 626 W CA 3.141 60.448 57.345 -0.062 0.000 1.208 626 W CB -1.014 28.416 29.460 -0.050 0.000 1.155 626 W HN 0.493 nan 8.180 nan 0.000 0.462 627 M N -1.468 118.009 119.600 -0.204 0.000 2.144 627 M HA -0.218 4.262 4.480 -0.001 0.000 0.260 627 M C 1.086 177.266 176.300 -0.201 0.000 1.067 627 M CA 2.032 57.087 55.300 -0.408 0.000 1.095 627 M CB -1.442 30.895 32.600 -0.438 0.000 1.365 627 M HN 0.005 nan 8.290 nan 0.000 0.406 628 F N 1.943 121.847 119.950 -0.076 0.000 2.660 628 F HA 0.351 4.877 4.527 -0.001 0.000 0.297 628 F C 0.024 175.752 175.800 -0.120 0.000 1.132 628 F CA -0.740 57.223 58.000 -0.062 0.000 1.372 628 F CB -1.009 38.000 39.000 0.015 0.000 1.003 628 F HN 0.035 nan 8.300 nan 0.000 0.524 629 T N -0.955 113.562 114.554 -0.062 0.000 2.848 629 T HA 0.174 4.523 4.350 -0.001 0.000 0.285 629 T C -0.171 174.470 174.700 -0.098 0.000 0.995 629 T CA -0.853 61.177 62.100 -0.118 0.000 0.970 629 T CB 1.814 70.518 68.868 -0.274 0.000 0.976 629 T HN 0.159 nan 8.240 nan 0.000 0.441 630 N N 2.325 120.992 118.700 -0.055 0.000 2.406 630 N HA 0.002 4.742 4.740 -0.001 0.000 0.269 630 N C 1.745 177.228 175.510 -0.045 0.000 1.210 630 N CA -0.729 52.289 53.050 -0.054 0.000 0.966 630 N CB 0.429 38.898 38.487 -0.031 0.000 1.293 630 N HN 0.546 nan 8.380 nan 0.000 0.491 631 R N 1.371 121.832 120.500 -0.064 0.000 2.204 631 R HA -0.198 4.142 4.340 -0.001 0.000 0.253 631 R C 1.010 177.309 176.300 -0.002 0.000 1.172 631 R CA 1.829 57.915 56.100 -0.024 0.000 0.994 631 R CB -0.721 29.558 30.300 -0.034 0.000 0.874 631 R HN 0.406 nan 8.270 nan 0.000 0.462 632 T N 0.648 115.194 114.554 -0.013 0.000 2.896 632 T HA -0.090 4.259 4.350 -0.001 0.000 0.238 632 T C 2.018 176.718 174.700 0.000 0.000 1.045 632 T CA 1.496 63.593 62.100 -0.005 0.000 1.248 632 T CB -0.568 68.293 68.868 -0.012 0.000 0.955 632 T HN 0.558 nan 8.240 nan 0.000 0.416 633 T N -0.261 114.290 114.554 -0.005 0.000 2.803 633 T HA 0.113 4.463 4.350 -0.001 0.000 0.269 633 T C 1.910 176.614 174.700 0.007 0.000 1.052 633 T CA 1.553 63.653 62.100 -0.000 0.000 1.136 633 T CB -0.871 67.993 68.868 -0.006 0.000 0.864 633 T HN 0.818 nan 8.240 nan 0.000 0.467 634 G N 1.651 110.454 108.800 0.005 0.000 2.157 634 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.248 634 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.248 634 G C -0.339 174.566 174.900 0.008 0.000 0.979 634 G CA 0.098 45.206 45.100 0.014 0.000 0.650 634 G HN 0.683 nan 8.290 nan 0.000 0.529 635 D N -0.191 120.211 120.400 0.004 0.000 2.383 635 D HA 0.466 5.106 4.640 -0.001 0.000 0.248 635 D C 0.663 176.972 176.300 0.014 0.000 1.170 635 D CA -0.371 53.637 54.000 0.013 0.000 0.977 635 D CB 1.508 42.319 40.800 0.017 0.000 1.120 635 D HN 0.110 nan 8.370 nan 0.000 0.481 636 V N 0.760 120.701 119.914 0.044 0.000 2.432 636 V HA 0.187 4.306 4.120 -0.001 0.000 0.275 636 V C 0.167 176.361 176.094 0.165 0.000 1.043 636 V CA -0.168 62.178 62.300 0.077 0.000 0.925 636 V CB 0.480 32.298 31.823 -0.009 0.000 0.985 636 V HN 0.394 nan 8.190 nan 0.000 0.466 637 E N 3.535 123.822 120.200 0.144 0.000 2.265 637 E HA 0.540 4.890 4.350 -0.001 0.000 0.262 637 E C -1.137 175.531 176.600 0.112 0.000 0.889 637 E CA -0.566 55.903 56.400 0.115 0.000 0.789 637 E CB 2.423 32.150 29.700 0.044 0.000 1.221 637 E HN 0.592 nan 8.360 nan 0.000 0.414 638 V N 0.463 120.438 119.914 0.102 0.000 2.555 638 V HA 0.670 4.789 4.120 -0.001 0.000 0.302 638 V C -2.550 173.498 176.094 -0.076 0.000 1.038 638 V CA -2.825 59.407 62.300 -0.113 0.000 0.887 638 V CB 1.412 33.149 31.823 -0.143 0.000 0.991 638 V HN 0.442 nan 8.190 nan 0.000 0.434 639 P HA 0.335 nan 4.420 nan 0.000 0.275 639 P C -0.805 176.441 177.300 -0.091 0.000 1.227 639 P CA -0.108 62.961 63.100 -0.052 0.000 0.781 639 P CB 1.100 32.803 31.700 0.005 0.000 0.906 640 I N 2.374 122.881 120.570 -0.105 0.000 2.321 640 I HA 0.237 4.406 4.170 -0.001 0.000 0.291 640 I C 0.653 176.736 176.117 -0.056 0.000 0.998 640 I CA 0.003 61.193 61.300 -0.185 0.000 1.227 640 I CB 0.876 38.716 38.000 -0.268 0.000 1.368 640 I HN 0.318 nan 8.210 nan 0.000 0.466 641 S N 6.808 122.507 115.700 -0.003 0.000 2.638 641 S HA 0.736 5.206 4.470 -0.001 0.000 0.302 641 S C -0.429 174.205 174.600 0.056 0.000 1.096 641 S CA -0.764 57.460 58.200 0.040 0.000 0.953 641 S CB 2.650 65.854 63.200 0.007 0.000 1.107 641 S HN 0.370 nan 8.310 nan 0.000 0.503 642 L N 1.935 123.207 121.223 0.082 0.000 2.333 642 L HA 0.625 4.964 4.340 -0.001 0.000 0.280 642 L C -1.210 175.744 176.870 0.140 0.000 1.004 642 L CA -0.799 54.103 54.840 0.103 0.000 0.820 642 L CB 1.663 43.751 42.059 0.048 0.000 1.247 642 L HN 0.339 nan 8.230 nan 0.000 0.416 643 V N 3.420 123.393 119.914 0.099 0.000 2.513 643 V HA 0.467 4.586 4.120 -0.001 0.000 0.299 643 V C 0.099 176.251 176.094 0.096 0.000 1.035 643 V CA -0.770 61.511 62.300 -0.031 0.000 0.889 643 V CB 2.026 33.680 31.823 -0.281 0.000 0.988 643 V HN 0.676 nan 8.190 nan 0.000 0.440 644 R N 2.387 122.923 120.500 0.059 0.000 2.297 644 R HA 0.193 4.532 4.340 -0.001 0.000 0.308 644 R C 0.821 177.136 176.300 0.026 0.000 1.029 644 R CA -0.417 55.741 56.100 0.095 0.000 0.929 644 R CB 1.209 31.610 30.300 0.168 0.000 1.046 644 R HN 0.971 nan 8.270 nan 0.000 0.461 645 D N 1.743 122.166 120.400 0.038 0.000 2.401 645 D HA -0.227 4.412 4.640 -0.001 0.000 0.217 645 D C 0.353 176.648 176.300 -0.008 0.000 0.978 645 D CA 1.149 55.164 54.000 0.024 0.000 0.951 645 D CB 0.010 40.821 40.800 0.018 0.000 0.879 645 D HN 0.599 nan 8.370 nan 0.000 0.497 646 D N -1.950 118.427 120.400 -0.037 0.000 2.463 646 D HA 0.271 4.911 4.640 -0.001 0.000 0.224 646 D C 1.501 177.729 176.300 -0.119 0.000 1.174 646 D CA -0.157 53.804 54.000 -0.065 0.000 0.829 646 D CB -0.230 40.533 40.800 -0.062 0.000 0.993 646 D HN 0.275 nan 8.370 nan 0.000 0.497 647 G N -0.388 108.331 108.800 -0.134 0.000 2.143 647 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.249 647 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.249 647 G C 0.085 174.770 174.900 -0.358 0.000 0.981 647 G CA 0.155 45.120 45.100 -0.225 0.000 0.665 647 G HN 0.380 nan 8.290 nan 0.000 0.528 648 V N 0.956 120.661 119.914 -0.348 0.000 2.488 648 V HA 0.500 4.620 4.120 -0.001 0.000 0.277 648 V C 0.767 176.447 176.094 -0.691 0.000 1.046 648 V CA -0.481 61.507 62.300 -0.520 0.000 0.986 648 V CB 1.675 33.208 31.823 -0.484 0.000 0.989 648 V HN 0.236 nan 8.190 nan 0.000 0.475 649 V N 6.162 125.638 119.914 -0.730 0.000 2.435 649 V HA 0.446 4.565 4.120 -0.001 0.000 0.290 649 V C -0.925 174.840 176.094 -0.549 0.000 1.030 649 V CA -0.647 61.259 62.300 -0.657 0.000 0.881 649 V CB 1.402 32.779 31.823 -0.743 0.000 0.983 649 V HN 0.764 nan 8.190 nan 0.000 0.445 650 Y N 1.828 122.093 120.300 -0.058 0.000 2.376 650 Y HA 0.417 4.966 4.550 -0.001 0.000 0.326 650 Y C 0.808 176.748 175.900 0.068 0.000 0.970 650 Y CA -0.715 57.422 58.100 0.061 0.000 1.248 650 Y CB 1.463 39.982 38.460 0.098 0.000 1.117 650 Y HN 0.583 nan 8.280 nan 0.000 0.476 651 S N 0.920 116.767 115.700 0.246 0.000 2.537 651 S HA -0.035 4.435 4.470 -0.001 0.000 0.286 651 S C 1.236 175.932 174.600 0.159 0.000 1.299 651 S CA 0.009 58.327 58.200 0.197 0.000 1.067 651 S CB 1.052 64.369 63.200 0.196 0.000 0.864 651 S HN 0.887 nan 8.310 nan 0.000 0.494 652 S N 2.688 118.451 115.700 0.105 0.000 2.436 652 S HA 0.165 4.635 4.470 -0.001 0.000 0.228 652 S C 1.742 176.379 174.600 0.062 0.000 1.014 652 S CA 0.657 58.905 58.200 0.080 0.000 0.950 652 S CB -0.615 62.604 63.200 0.031 0.000 0.784 652 S HN 1.609 nan 8.310 nan 0.000 0.504 653 G N 0.311 109.142 108.800 0.052 0.000 2.253 653 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.251 653 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.251 653 G C -0.142 174.766 174.900 0.014 0.000 0.998 653 G CA 0.379 45.497 45.100 0.029 0.000 0.621 653 G HN 0.502 nan 8.290 nan 0.000 0.524 654 L N 0.865 122.096 121.223 0.012 0.000 2.416 654 L HA 0.813 5.152 4.340 -0.001 0.000 0.262 654 L C 0.579 177.444 176.870 -0.008 0.000 1.093 654 L CA -0.192 54.649 54.840 0.002 0.000 0.801 654 L CB 1.707 43.768 42.059 0.003 0.000 1.191 654 L HN 0.067 nan 8.230 nan 0.000 0.459 655 T N 1.864 116.417 114.554 -0.002 0.000 2.881 655 T HA 0.335 4.684 4.350 -0.001 0.000 0.291 655 T C -1.058 173.663 174.700 0.034 0.000 0.990 655 T CA -0.203 61.899 62.100 0.003 0.000 0.976 655 T CB 0.398 69.262 68.868 -0.007 0.000 0.970 655 T HN 0.217 nan 8.240 nan 0.000 0.438 656 F N 4.062 123.935 119.950 -0.129 0.000 2.375 656 F HA 0.540 5.066 4.527 -0.001 0.000 0.362 656 F C 0.569 176.342 175.800 -0.046 0.000 1.129 656 F CA -0.475 57.450 58.000 -0.125 0.000 1.154 656 F CB 0.555 39.425 39.000 -0.217 0.000 1.205 656 F HN 0.407 nan 8.300 nan 0.000 0.513 657 S N 4.885 120.279 115.700 -0.511 0.000 2.537 657 S HA 0.178 4.648 4.470 -0.001 0.000 0.275 657 S C 0.656 174.886 174.600 -0.616 0.000 1.272 657 S CA -0.358 57.635 58.200 -0.346 0.000 1.050 657 S CB 0.467 63.542 63.200 -0.208 0.000 0.961 657 S HN 0.659 nan 8.310 nan 0.000 0.496 658 Y N 3.140 123.260 120.300 -0.301 0.000 2.632 658 Y HA 0.117 4.666 4.550 -0.001 0.000 0.301 658 Y C 2.176 177.989 175.900 -0.144 0.000 1.172 658 Y CA 0.425 58.408 58.100 -0.196 0.000 1.328 658 Y CB 0.111 38.580 38.460 0.014 0.000 1.016 658 Y HN 0.625 nan 8.280 nan 0.000 0.529 659 K N 0.476 120.843 120.400 -0.054 0.000 2.304 659 K HA -0.203 4.116 4.320 -0.001 0.000 0.204 659 K C 1.073 177.642 176.600 -0.052 0.000 1.044 659 K CA 1.250 57.515 56.287 -0.036 0.000 0.932 659 K CB -0.558 31.900 32.500 -0.070 0.000 0.735 659 K HN 0.366 nan 8.250 nan 0.000 0.468 660 S N 0.000 115.606 115.700 -0.157 0.000 2.498 660 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 660 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 660 S CB 0.000 63.217 63.200 0.029 0.000 0.593 660 S HN 0.000 nan 8.310 nan 0.000 0.517