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 2wg3_1_C DATA FIRST_RESID 215 DATA SEQUENCE NcFcIQEVVS GLRQPVGALH SGDGSQRLFI LEKEGYVKIL TPEGEIFKEP DATA SEQUENCE YLDIHKLVQS GIKGGDERGL LSLAFHPNYK KNGKLYVSYT TNQERWAIGP DATA SEQUENCE HDHILRVVEY TVSRKNPHQV DLRTARVFLE VAELHRKHLG GQLLFGPDGF DATA SEQUENCE LYIILGDGMI TLDDMEEMDG LSDFTGSVLR LDVDTDMcNV PYSIPRSNPH DATA SEQUENCE FNSTNQPPEV FAHGLHDPGR cAVDRHPTDI NINLTILcSD SXXXXXXSAR DATA SEQUENCE ILQIIXXXXY ESEPSLLEFK PXXXXPLVGG FVYRGcQSER LYGSYVFGDR DATA SEQUENCE NGNFLTLQQX XXXXQWQEKP LcLGTSGScR GYFSGHILGF GEDELGEVYI DATA SEQUENCE LSSSKSMTQT HNGKLYKIVD PKRPLMPEEc RATVQPAQTL TSEcSRLcRN DATA SEQUENCE GYcTPTGKcc cSPGWEGDFc RTAKC 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 215 N HA 0.000 nan 4.740 nan 0.000 0.220 215 N C 0.000 175.420 175.510 -0.150 0.000 1.280 215 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 215 N CB 0.000 38.462 38.487 -0.043 0.000 1.341 216 c N 0.764 119.289 118.600 -0.125 0.000 2.480 216 c HA 0.590 5.289 4.570 0.214 0.000 0.358 216 c C 0.801 174.737 174.090 -0.257 0.000 1.309 216 c CA -0.323 55.975 56.329 -0.051 0.000 2.465 216 c CB -0.316 42.210 42.510 0.027 0.000 2.379 216 c HN 0.132 nan 8.230 nan 0.000 0.642 217 F N -0.180 119.736 119.950 -0.056 0.000 2.497 217 F HA 0.593 5.249 4.527 0.215 0.000 0.331 217 F C 0.489 176.248 175.800 -0.069 0.000 1.060 217 F CA -0.427 57.522 58.000 -0.084 0.000 0.989 217 F CB 0.878 39.796 39.000 -0.138 0.000 1.245 217 F HN 0.531 nan 8.300 nan 0.000 0.486 218 c N 1.548 120.205 118.600 0.095 0.000 2.779 218 c HA 0.755 5.453 4.570 0.214 0.000 0.314 218 c C -0.343 173.766 174.090 0.032 0.000 1.231 218 c CA -1.309 55.048 56.329 0.047 0.000 1.652 218 c CB 1.136 43.662 42.510 0.027 0.000 2.198 218 c HN 0.691 nan 8.230 nan 0.000 0.483 219 I N -0.151 120.437 120.570 0.030 0.000 2.362 219 I HA 0.509 4.808 4.170 0.214 0.000 0.289 219 I C -0.600 175.633 176.117 0.193 0.000 0.994 219 I CA -0.207 61.131 61.300 0.062 0.000 1.158 219 I CB 1.174 39.130 38.000 -0.074 0.000 1.315 219 I HN 0.765 nan 8.210 nan 0.000 0.451 220 Q N 5.540 125.456 119.800 0.194 0.000 2.325 220 Q HA 0.256 4.725 4.340 0.214 0.000 0.262 220 Q C -0.606 175.507 176.000 0.187 0.000 0.968 220 Q CA -0.521 55.384 55.803 0.171 0.000 0.877 220 Q CB 1.862 30.640 28.738 0.068 0.000 1.253 220 Q HN 0.814 nan 8.270 nan 0.000 0.448 221 E N 2.353 122.625 120.200 0.120 0.000 2.384 221 E HA 0.050 4.528 4.350 0.214 0.000 0.266 221 E C -0.225 176.305 176.600 -0.118 0.000 1.012 221 E CA -0.103 56.161 56.400 -0.227 0.000 0.901 221 E CB 0.926 30.473 29.700 -0.255 0.000 0.967 221 E HN 0.534 nan 8.360 nan 0.000 0.435 222 V N 4.153 123.980 119.914 -0.146 0.000 2.854 222 V HA 0.102 4.351 4.120 0.214 0.000 0.236 222 V C 0.323 176.369 176.094 -0.080 0.000 1.157 222 V CA 0.602 62.871 62.300 -0.051 0.000 1.187 222 V CB 0.875 32.724 31.823 0.045 0.000 0.949 222 V HN 0.657 nan 8.190 nan 0.000 0.488 223 V N -1.872 117.973 119.914 -0.115 0.000 3.206 223 V HA 0.971 5.220 4.120 0.214 0.000 0.305 223 V C -0.699 175.327 176.094 -0.114 0.000 1.257 223 V CA -0.075 62.166 62.300 -0.099 0.000 1.057 223 V CB 1.744 33.518 31.823 -0.082 0.000 1.075 223 V HN 0.386 nan 8.190 nan 0.000 0.443 224 S N -1.072 114.583 115.700 -0.074 0.000 2.851 224 S HA 0.894 5.492 4.470 0.214 0.000 0.313 224 S C 0.868 175.453 174.600 -0.025 0.000 1.163 224 S CA 0.013 58.184 58.200 -0.050 0.000 0.850 224 S CB 0.975 64.152 63.200 -0.037 0.000 1.245 224 S HN 2.877 nan 8.310 nan 0.000 0.558 225 G N -0.148 108.651 108.800 -0.002 0.000 2.148 225 G HA2 -0.200 3.889 3.960 0.214 0.000 0.254 225 G HA3 -0.200 3.889 3.960 0.214 0.000 0.254 225 G C -0.142 174.762 174.900 0.008 0.000 0.981 225 G CA 0.364 45.468 45.100 0.008 0.000 0.670 225 G HN 0.744 nan 8.290 nan 0.000 0.528 226 L N -0.335 120.891 121.223 0.005 0.000 2.397 226 L HA 0.514 4.982 4.340 0.214 0.000 0.271 226 L C 1.045 177.922 176.870 0.011 0.000 1.148 226 L CA -0.800 54.040 54.840 0.000 0.000 0.825 226 L CB 0.846 42.904 42.059 -0.001 0.000 1.117 226 L HN 0.138 nan 8.230 nan 0.000 0.456 227 R N 3.091 123.592 120.500 0.002 0.000 2.233 227 R HA 0.176 4.645 4.340 0.214 0.000 0.334 227 R C -0.526 175.774 176.300 0.000 0.000 1.037 227 R CA -0.208 55.887 56.100 -0.008 0.000 0.920 227 R CB 0.048 30.343 30.300 -0.009 0.000 1.137 227 R HN 0.571 nan 8.270 nan 0.000 0.492 228 Q N 3.061 122.847 119.800 -0.024 0.000 2.443 228 Q HA -0.164 4.304 4.340 0.214 0.000 0.337 228 Q C -2.071 173.943 176.000 0.024 0.000 1.401 228 Q CA 0.441 56.239 55.803 -0.008 0.000 0.943 228 Q CB -1.189 27.540 28.738 -0.015 0.000 1.177 228 Q HN 0.547 nan 8.270 nan 0.000 0.394 229 P HA 0.035 nan 4.420 nan 0.000 0.276 229 P C 0.678 177.999 177.300 0.036 0.000 1.235 229 P CA 0.110 63.231 63.100 0.035 0.000 0.772 229 P CB 1.422 33.139 31.700 0.028 0.000 0.871 230 V N 0.758 120.699 119.914 0.045 0.000 3.523 230 V HA 0.579 4.827 4.120 0.214 0.000 0.255 230 V C 0.689 176.817 176.094 0.058 0.000 1.226 230 V CA 0.785 63.115 62.300 0.049 0.000 1.092 230 V CB -0.173 31.685 31.823 0.059 0.000 0.817 230 V HN 0.694 nan 8.190 nan 0.000 0.458 231 G N -0.870 107.966 108.800 0.061 0.000 2.523 231 G HA2 0.758 4.847 3.960 0.214 0.000 0.291 231 G HA3 0.758 4.847 3.960 0.214 0.000 0.291 231 G C -1.647 173.289 174.900 0.060 0.000 1.450 231 G CA -0.146 44.999 45.100 0.075 0.000 0.790 231 G HN 0.979 nan 8.290 nan 0.000 0.496 232 A N -0.624 122.230 122.820 0.056 0.000 2.449 232 A HA 0.934 5.382 4.320 0.214 0.000 0.302 232 A C -1.649 175.964 177.584 0.047 0.000 1.048 232 A CA -0.638 51.407 52.037 0.014 0.000 0.708 232 A CB 2.151 21.087 19.000 -0.106 0.000 1.274 232 A HN 1.976 nan 8.150 nan 0.000 0.410 233 L N 1.594 122.875 121.223 0.097 0.000 2.556 233 L HA 0.642 5.110 4.340 0.214 0.000 0.257 233 L C -0.758 176.268 176.870 0.260 0.000 0.955 233 L CA -0.280 54.646 54.840 0.142 0.000 0.850 233 L CB 1.974 44.103 42.059 0.117 0.000 1.398 233 L HN 1.064 nan 8.230 nan 0.000 0.412 234 H N 0.014 119.183 119.070 0.164 0.000 2.595 234 H HA 0.725 5.409 4.556 0.213 0.000 0.346 234 H C 0.119 175.396 175.328 -0.086 0.000 1.181 234 H CA -0.177 55.937 56.048 0.110 0.000 1.242 234 H CB 1.435 31.212 29.762 0.025 0.000 1.652 234 H HN 0.450 nan 8.280 nan 0.000 0.548 235 S N -0.062 115.424 115.700 -0.358 0.000 2.554 235 S HA 0.240 4.839 4.470 0.214 0.000 0.226 235 S C 1.403 175.811 174.600 -0.319 0.000 0.980 235 S CA -0.225 57.343 58.200 -1.053 0.000 0.939 235 S CB -0.475 61.583 63.200 -1.903 0.000 0.832 235 S HN 1.396 nan 8.310 nan 0.000 0.486 236 G N 3.183 112.073 108.800 0.149 0.000 2.305 236 G HA2 -0.253 3.835 3.960 0.214 0.000 0.287 236 G HA3 -0.253 3.835 3.960 0.214 0.000 0.287 236 G C 0.006 174.962 174.900 0.093 0.000 1.036 236 G CA 0.442 45.650 45.100 0.181 0.000 0.887 236 G HN 0.797 nan 8.290 nan 0.000 0.505 237 D N -1.804 118.643 120.400 0.077 0.000 2.571 237 D HA 0.399 5.168 4.640 0.214 0.000 0.239 237 D C 1.625 177.954 176.300 0.049 0.000 1.267 237 D CA 0.141 54.189 54.000 0.080 0.000 0.823 237 D CB -0.343 40.540 40.800 0.138 0.000 1.056 237 D HN 1.348 nan 8.370 nan 0.000 0.494 238 G N 1.004 109.824 108.800 0.034 0.000 2.257 238 G HA2 -0.428 3.661 3.960 0.214 0.000 0.267 238 G HA3 -0.428 3.661 3.960 0.214 0.000 0.267 238 G C 1.337 176.243 174.900 0.010 0.000 0.984 238 G CA 1.157 46.265 45.100 0.013 0.000 0.626 238 G HN 0.790 nan 8.290 nan 0.000 0.540 239 S N -0.452 115.261 115.700 0.023 0.000 2.428 239 S HA 0.054 4.653 4.470 0.214 0.000 0.230 239 S C 1.438 176.032 174.600 -0.009 0.000 1.014 239 S CA 1.601 59.812 58.200 0.019 0.000 0.957 239 S CB -0.234 62.992 63.200 0.044 0.000 0.784 239 S HN 1.230 nan 8.310 nan 0.000 0.499 240 Q N -0.370 119.420 119.800 -0.017 0.000 2.460 240 Q HA -0.171 4.297 4.340 0.214 0.000 0.248 240 Q C -0.498 175.450 176.000 -0.086 0.000 0.847 240 Q CA 0.616 56.393 55.803 -0.043 0.000 1.214 240 Q CB -1.457 27.255 28.738 -0.042 0.000 1.523 240 Q HN 0.671 nan 8.270 nan 0.000 0.602 241 R N 0.380 120.805 120.500 -0.125 0.000 2.594 241 R HA 0.395 4.864 4.340 0.214 0.000 0.272 241 R C -0.220 175.886 176.300 -0.322 0.000 1.074 241 R CA -0.227 55.685 56.100 -0.312 0.000 1.105 241 R CB 0.488 30.502 30.300 -0.478 0.000 1.008 241 R HN 0.005 nan 8.270 nan 0.000 0.472 242 L N 3.050 124.018 121.223 -0.426 0.000 2.329 242 L HA 0.410 4.878 4.340 0.214 0.000 0.279 242 L C -1.282 175.323 176.870 -0.442 0.000 1.014 242 L CA -0.161 54.499 54.840 -0.299 0.000 0.814 242 L CB 1.185 43.067 42.059 -0.295 0.000 1.257 242 L HN 0.411 nan 8.230 nan 0.000 0.424 243 F N 5.635 125.515 119.950 -0.116 0.000 2.347 243 F HA 0.475 5.132 4.527 0.216 0.000 0.366 243 F C 0.048 175.824 175.800 -0.040 0.000 1.107 243 F CA -0.426 57.532 58.000 -0.069 0.000 1.058 243 F CB 0.749 39.758 39.000 0.016 0.000 1.236 243 F HN 0.189 nan 8.300 nan 0.000 0.456 244 I N 4.909 125.522 120.570 0.072 0.000 2.325 244 I HA 0.194 4.492 4.170 0.214 0.000 0.291 244 I C -0.620 175.554 176.117 0.095 0.000 1.019 244 I CA -0.704 60.623 61.300 0.046 0.000 1.302 244 I CB 0.823 38.814 38.000 -0.015 0.000 1.401 244 I HN 0.274 nan 8.210 nan 0.000 0.485 245 L N 7.379 128.656 121.223 0.090 0.000 2.305 245 L HA 0.305 4.773 4.340 0.214 0.000 0.281 245 L C 0.079 177.000 176.870 0.085 0.000 1.085 245 L CA 0.244 55.139 54.840 0.093 0.000 0.813 245 L CB 0.410 42.513 42.059 0.075 0.000 1.157 245 L HN 0.530 nan 8.230 nan 0.000 0.436 246 E N 2.494 122.757 120.200 0.105 0.000 2.191 246 E HA 0.199 4.678 4.350 0.214 0.000 0.263 246 E C 0.214 176.869 176.600 0.091 0.000 0.881 246 E CA -0.615 55.851 56.400 0.110 0.000 0.757 246 E CB 1.877 31.676 29.700 0.166 0.000 1.147 246 E HN 0.411 nan 8.360 nan 0.000 0.414 247 K N 2.320 122.760 120.400 0.066 0.000 2.144 247 K HA -0.280 4.169 4.320 0.214 0.000 0.209 247 K C 0.929 177.549 176.600 0.033 0.000 1.047 247 K CA 1.713 58.029 56.287 0.048 0.000 0.927 247 K CB 0.154 32.676 32.500 0.036 0.000 0.716 247 K HN 0.487 nan 8.250 nan 0.000 0.454 248 E N -1.395 118.834 120.200 0.048 0.000 2.478 248 E HA -0.036 4.443 4.350 0.214 0.000 0.198 248 E C 0.534 177.042 176.600 -0.153 0.000 1.046 248 E CA 0.493 56.900 56.400 0.011 0.000 0.870 248 E CB 0.222 29.990 29.700 0.113 0.000 0.818 248 E HN 0.570 nan 8.360 nan 0.000 0.527 249 G N 0.501 109.190 108.800 -0.185 0.000 2.327 249 G HA2 -0.203 3.886 3.960 0.214 0.000 0.159 249 G HA3 -0.203 3.886 3.960 0.214 0.000 0.159 249 G C -0.820 173.768 174.900 -0.520 0.000 1.056 249 G CA -0.660 44.242 45.100 -0.331 0.000 0.751 249 G HN 0.123 nan 8.290 nan 0.000 0.488 250 Y N -1.278 119.019 120.300 -0.005 0.000 2.485 250 Y HA 0.673 5.352 4.550 0.214 0.000 0.345 250 Y C 0.316 176.238 175.900 0.036 0.000 0.998 250 Y CA -1.316 56.786 58.100 0.003 0.000 1.059 250 Y CB 2.377 40.834 38.460 -0.005 0.000 1.234 250 Y HN 0.122 nan 8.280 nan 0.000 0.461 251 V N 3.830 123.886 119.914 0.237 0.000 2.417 251 V HA 0.444 4.692 4.120 0.214 0.000 0.291 251 V C -0.526 175.745 176.094 0.294 0.000 1.024 251 V CA -1.206 61.257 62.300 0.272 0.000 0.861 251 V CB 1.340 33.378 31.823 0.360 0.000 0.985 251 V HN 0.583 nan 8.190 nan 0.000 0.436 252 K N 4.998 125.510 120.400 0.187 0.000 2.221 252 K HA 0.614 5.062 4.320 0.214 0.000 0.258 252 K C -0.794 175.766 176.600 -0.065 0.000 0.944 252 K CA -0.581 55.755 56.287 0.081 0.000 0.823 252 K CB 2.861 35.369 32.500 0.013 0.000 1.113 252 K HN 0.509 nan 8.250 nan 0.000 0.431 253 I N 3.418 123.864 120.570 -0.207 0.000 2.352 253 I HA 0.088 4.387 4.170 0.214 0.000 0.290 253 I C -0.108 175.642 176.117 -0.613 0.000 1.036 253 I CA -0.832 60.110 61.300 -0.596 0.000 1.336 253 I CB 0.639 38.182 38.000 -0.763 0.000 1.407 253 I HN 0.227 nan 8.210 nan 0.000 0.497 254 L N 8.260 129.158 121.223 -0.541 0.000 2.264 254 L HA 0.404 4.872 4.340 0.214 0.000 0.289 254 L C 0.560 177.141 176.870 -0.482 0.000 1.044 254 L CA 0.118 54.699 54.840 -0.433 0.000 0.807 254 L CB 1.247 43.128 42.059 -0.296 0.000 1.192 254 L HN 0.691 nan 8.230 nan 0.000 0.425 255 T N 2.349 116.624 114.554 -0.465 0.000 2.849 255 T HA 0.432 4.910 4.350 0.214 0.000 0.284 255 T C -1.847 172.730 174.700 -0.206 0.000 1.004 255 T CA -1.485 60.398 62.100 -0.363 0.000 1.021 255 T CB 0.886 69.576 68.868 -0.296 0.000 1.013 255 T HN 0.534 nan 8.240 nan 0.000 0.527 256 P HA 0.015 nan 4.420 nan 0.000 0.222 256 P C 0.888 178.153 177.300 -0.058 0.000 1.147 256 P CA 0.800 63.851 63.100 -0.082 0.000 0.790 256 P CB 0.045 31.711 31.700 -0.056 0.000 0.780 257 E N -1.605 118.560 120.200 -0.058 0.000 2.371 257 E HA 0.194 4.672 4.350 0.214 0.000 0.194 257 E C 1.550 178.128 176.600 -0.038 0.000 1.012 257 E CA 0.982 57.361 56.400 -0.034 0.000 0.860 257 E CB -0.530 29.160 29.700 -0.016 0.000 0.811 257 E HN 0.235 nan 8.360 nan 0.000 0.502 258 G N 0.373 109.135 108.800 -0.063 0.000 2.227 258 G HA2 -0.173 3.915 3.960 0.214 0.000 0.168 258 G HA3 -0.173 3.915 3.960 0.214 0.000 0.168 258 G C -0.214 174.644 174.900 -0.069 0.000 1.006 258 G CA -0.092 44.971 45.100 -0.062 0.000 0.684 258 G HN 0.211 nan 8.290 nan 0.000 0.489 259 E N 1.469 121.627 120.200 -0.069 0.000 2.242 259 E HA 0.629 5.108 4.350 0.214 0.000 0.275 259 E C -0.319 176.219 176.600 -0.103 0.000 1.002 259 E CA -0.864 55.512 56.400 -0.041 0.000 0.841 259 E CB 1.928 31.653 29.700 0.041 0.000 1.109 259 E HN 0.089 nan 8.360 nan 0.000 0.394 260 I N 2.329 122.861 120.570 -0.064 0.000 2.428 260 I HA 0.168 4.467 4.170 0.214 0.000 0.289 260 I C 0.213 176.382 176.117 0.087 0.000 1.019 260 I CA -0.734 60.515 61.300 -0.086 0.000 1.351 260 I CB -0.095 37.865 38.000 -0.066 0.000 1.412 260 I HN 0.439 nan 8.210 nan 0.000 0.513 261 F N 5.315 125.201 119.950 -0.108 0.000 2.456 261 F HA 0.174 4.830 4.527 0.215 0.000 0.358 261 F C 1.612 177.374 175.800 -0.063 0.000 1.095 261 F CA -0.585 57.359 58.000 -0.092 0.000 1.216 261 F CB 0.249 39.190 39.000 -0.099 0.000 1.125 261 F HN 0.544 nan 8.300 nan 0.000 0.549 262 K N 1.679 122.146 120.400 0.111 0.000 1.987 262 K HA -0.235 4.214 4.320 0.214 0.000 0.216 262 K C 0.266 176.889 176.600 0.038 0.000 1.051 262 K CA 1.553 57.858 56.287 0.029 0.000 0.942 262 K CB -0.113 32.381 32.500 -0.010 0.000 0.722 262 K HN 0.563 nan 8.250 nan 0.000 0.444 263 E N 1.677 121.909 120.200 0.053 0.000 2.328 263 E HA 0.061 4.539 4.350 0.214 0.000 0.265 263 E C -2.443 174.248 176.600 0.151 0.000 1.057 263 E CA -1.932 54.513 56.400 0.074 0.000 0.916 263 E CB 0.937 30.671 29.700 0.057 0.000 0.993 263 E HN 0.087 nan 8.360 nan 0.000 0.446 264 P HA -0.067 nan 4.420 nan 0.000 0.269 264 P C -0.315 177.146 177.300 0.268 0.000 1.215 264 P CA 0.205 63.424 63.100 0.198 0.000 0.780 264 P CB 0.376 32.206 31.700 0.217 0.000 0.898 265 Y N 2.753 123.173 120.300 0.200 0.000 2.200 265 Y HA 0.021 4.699 4.550 0.213 0.000 0.290 265 Y C 0.496 176.484 175.900 0.145 0.000 1.137 265 Y CA 0.953 59.198 58.100 0.242 0.000 1.163 265 Y CB 0.158 38.844 38.460 0.377 0.000 0.988 265 Y HN 0.175 nan 8.280 nan 0.000 0.518 266 L N 1.584 122.847 121.223 0.066 0.000 2.406 266 L HA 0.330 4.798 4.340 0.214 0.000 0.272 266 L C -1.869 174.988 176.870 -0.021 0.000 0.980 266 L CA -0.592 54.159 54.840 -0.149 0.000 0.831 266 L CB 1.563 43.475 42.059 -0.245 0.000 1.253 266 L HN 0.049 nan 8.230 nan 0.000 0.406 267 D N 5.271 125.648 120.400 -0.038 0.000 2.453 267 D HA 0.384 5.152 4.640 0.214 0.000 0.238 267 D C -0.111 176.129 176.300 -0.100 0.000 1.088 267 D CA -0.222 53.792 54.000 0.024 0.000 0.854 267 D CB 0.730 41.652 40.800 0.204 0.000 1.076 267 D HN 0.520 nan 8.370 nan 0.000 0.533 268 I N 1.549 121.982 120.570 -0.229 0.000 3.241 268 I HA 0.275 4.574 4.170 0.214 0.000 0.333 268 I C 1.150 177.080 176.117 -0.313 0.000 1.534 268 I CA -0.649 60.485 61.300 -0.276 0.000 0.979 268 I CB 0.289 38.052 38.000 -0.395 0.000 1.497 268 I HN 0.289 nan 8.210 nan 0.000 0.530 269 H N 1.313 120.139 119.070 -0.407 0.000 2.529 269 H HA 0.134 4.818 4.556 0.214 0.000 0.277 269 H C 1.034 176.250 175.328 -0.186 0.000 0.999 269 H CA 0.848 56.655 56.048 -0.402 0.000 1.256 269 H CB 0.030 29.410 29.762 -0.637 0.000 1.402 269 H HN 0.428 nan 8.280 nan 0.000 0.566 270 K N 0.642 120.619 120.400 -0.705 0.000 2.103 270 K HA 0.087 4.536 4.320 0.214 0.000 0.204 270 K C 2.435 178.924 176.600 -0.185 0.000 1.052 270 K CA 0.729 56.766 56.287 -0.417 0.000 0.945 270 K CB 0.184 32.477 32.500 -0.345 0.000 0.722 270 K HN 0.196 nan 8.250 nan 0.000 0.443 271 L N 1.007 122.133 121.223 -0.162 0.000 2.291 271 L HA -0.020 4.449 4.340 0.214 0.000 0.214 271 L C 0.730 177.628 176.870 0.047 0.000 1.120 271 L CA 0.123 54.942 54.840 -0.035 0.000 0.799 271 L CB -0.010 42.023 42.059 -0.044 0.000 0.925 271 L HN 0.039 nan 8.230 nan 0.000 0.446 272 V N -1.772 118.111 119.914 -0.052 0.000 2.435 272 V HA 0.393 4.642 4.120 0.214 0.000 0.290 272 V C -0.339 175.779 176.094 0.041 0.000 1.030 272 V CA -0.767 61.572 62.300 0.065 0.000 0.881 272 V CB 1.610 33.423 31.823 -0.016 0.000 0.983 272 V HN 0.047 nan 8.190 nan 0.000 0.445 273 Q N 4.066 123.908 119.800 0.070 0.000 2.322 273 Q HA 0.552 5.021 4.340 0.214 0.000 0.256 273 Q C 0.020 176.020 176.000 -0.001 0.000 0.960 273 Q CA 0.196 56.008 55.803 0.015 0.000 0.934 273 Q CB 1.138 29.870 28.738 -0.010 0.000 1.200 273 Q HN 1.172 nan 8.270 nan 0.000 0.435 274 S N 1.539 117.237 115.700 -0.004 0.000 2.664 274 S HA 0.865 5.464 4.470 0.214 0.000 0.304 274 S C 0.308 174.895 174.600 -0.021 0.000 1.099 274 S CA -0.639 57.560 58.200 -0.003 0.000 1.003 274 S CB 1.494 64.701 63.200 0.012 0.000 1.092 274 S HN 0.688 nan 8.310 nan 0.000 0.525 275 G N -0.378 108.411 108.800 -0.019 0.000 2.594 275 G HA2 0.448 4.537 3.960 0.214 0.000 0.243 275 G HA3 0.448 4.537 3.960 0.214 0.000 0.243 275 G C 0.353 175.240 174.900 -0.022 0.000 1.229 275 G CA -0.257 44.825 45.100 -0.029 0.000 0.843 275 G HN 0.916 nan 8.290 nan 0.000 0.578 276 I N -2.140 118.413 120.570 -0.028 0.000 4.530 276 I HA 0.374 4.673 4.170 0.214 0.000 0.318 276 I C 0.867 176.972 176.117 -0.021 0.000 1.257 276 I CA -0.043 61.246 61.300 -0.020 0.000 1.301 276 I CB -0.078 37.912 38.000 -0.016 0.000 1.297 276 I HN 0.540 nan 8.210 nan 0.000 0.451 277 K N 1.324 121.708 120.400 -0.027 0.000 2.400 277 K HA 0.798 5.247 4.320 0.214 0.000 0.249 277 K C 0.422 177.008 176.600 -0.024 0.000 1.069 277 K CA -0.757 55.516 56.287 -0.024 0.000 0.965 277 K CB -0.072 32.412 32.500 -0.026 0.000 1.365 277 K HN -0.005 nan 8.250 nan 0.000 0.539 278 G N -1.584 107.203 108.800 -0.022 0.000 2.467 278 G HA2 0.388 4.477 3.960 0.214 0.000 0.257 278 G HA3 0.388 4.477 3.960 0.214 0.000 0.257 278 G C 0.752 175.647 174.900 -0.009 0.000 1.227 278 G CA -0.208 44.881 45.100 -0.018 0.000 0.835 278 G HN 1.045 nan 8.290 nan 0.000 0.556 279 G N 1.146 109.949 108.800 0.004 0.000 2.253 279 G HA2 -0.289 3.799 3.960 0.214 0.000 0.251 279 G HA3 -0.289 3.799 3.960 0.214 0.000 0.251 279 G C 0.540 175.455 174.900 0.025 0.000 0.998 279 G CA 0.517 45.630 45.100 0.022 0.000 0.621 279 G HN 0.905 nan 8.290 nan 0.000 0.524 280 D N 1.633 122.035 120.400 0.003 0.000 2.416 280 D HA 0.342 5.110 4.640 0.214 0.000 0.240 280 D C 1.328 177.637 176.300 0.016 0.000 1.250 280 D CA -0.105 53.893 54.000 -0.004 0.000 0.967 280 D CB 0.016 40.794 40.800 -0.038 0.000 1.059 280 D HN 0.579 nan 8.370 nan 0.000 0.512 281 E N 2.000 122.229 120.200 0.048 0.000 2.512 281 E HA -0.002 4.476 4.350 0.214 0.000 0.195 281 E C 0.488 177.126 176.600 0.062 0.000 1.083 281 E CA 0.047 56.485 56.400 0.065 0.000 0.873 281 E CB 0.365 30.124 29.700 0.098 0.000 0.897 281 E HN 0.291 nan 8.360 nan 0.000 0.514 282 R N 0.471 120.988 120.500 0.028 0.000 2.784 282 R HA 0.319 4.788 4.340 0.214 0.000 0.266 282 R C 0.607 176.926 176.300 0.031 0.000 1.044 282 R CA 0.734 56.839 56.100 0.008 0.000 1.151 282 R CB 0.631 30.868 30.300 -0.105 0.000 1.037 282 R HN 0.216 nan 8.270 nan 0.000 0.478 283 G N 0.462 109.300 108.800 0.063 0.000 2.298 283 G HA2 -0.088 4.000 3.960 0.214 0.000 0.309 283 G HA3 -0.088 4.000 3.960 0.214 0.000 0.309 283 G C -1.712 173.266 174.900 0.129 0.000 1.279 283 G CA -0.921 44.225 45.100 0.076 0.000 1.042 283 G HN 0.479 nan 8.290 nan 0.000 0.480 284 L N 1.210 122.489 121.223 0.093 0.000 2.477 284 L HA 0.586 5.054 4.340 0.214 0.000 0.272 284 L C 1.153 178.088 176.870 0.109 0.000 1.157 284 L CA 0.340 55.247 54.840 0.111 0.000 0.889 284 L CB 0.207 42.285 42.059 0.033 0.000 1.158 284 L HN 0.567 nan 8.230 nan 0.000 0.473 285 L N 2.944 124.247 121.223 0.133 0.000 2.286 285 L HA 0.313 4.781 4.340 0.214 0.000 0.203 285 L C 0.902 177.825 176.870 0.088 0.000 1.068 285 L CA 0.377 55.281 54.840 0.106 0.000 0.811 285 L CB 0.017 42.141 42.059 0.110 0.000 0.989 285 L HN 0.741 nan 8.230 nan 0.000 0.467 286 S N -1.077 114.674 115.700 0.085 0.000 2.611 286 S HA 0.668 5.267 4.470 0.214 0.000 0.268 286 S C -2.220 172.399 174.600 0.032 0.000 1.156 286 S CA -0.469 57.764 58.200 0.055 0.000 0.817 286 S CB 1.610 64.838 63.200 0.046 0.000 1.122 286 S HN -0.044 nan 8.310 nan 0.000 0.466 287 L N 1.920 123.134 121.223 -0.015 0.000 2.513 287 L HA 0.951 5.419 4.340 0.214 0.000 0.261 287 L C -1.199 175.586 176.870 -0.141 0.000 0.945 287 L CA -0.006 54.772 54.840 -0.103 0.000 0.848 287 L CB 1.420 43.374 42.059 -0.175 0.000 1.334 287 L HN 0.979 nan 8.230 nan 0.000 0.407 288 A N 3.590 126.323 122.820 -0.145 0.000 2.449 288 A HA 0.831 5.280 4.320 0.214 0.000 0.302 288 A C -1.742 175.800 177.584 -0.071 0.000 1.048 288 A CA -0.363 51.665 52.037 -0.014 0.000 0.708 288 A CB 0.997 20.127 19.000 0.215 0.000 1.274 288 A HN 0.503 nan 8.150 nan 0.000 0.410 289 F N 1.838 121.815 119.950 0.045 0.000 2.443 289 F HA 0.333 4.987 4.527 0.212 0.000 0.335 289 F C 1.063 176.793 175.800 -0.116 0.000 1.104 289 F CA -0.228 57.725 58.000 -0.078 0.000 1.013 289 F CB 1.260 40.045 39.000 -0.357 0.000 1.136 289 F HN 0.672 nan 8.300 nan 0.000 0.470 290 H N 4.896 124.002 119.070 0.060 0.000 3.038 290 H HA 0.009 4.696 4.556 0.218 0.000 0.338 290 H C -1.743 173.423 175.328 -0.270 0.000 1.041 290 H CA -0.926 54.920 56.048 -0.337 0.000 1.394 290 H CB 1.407 31.196 29.762 0.044 0.000 1.357 290 H HN 0.339 nan 8.280 nan 0.000 0.600 291 P HA -0.124 nan 4.420 nan 0.000 0.224 291 P C 0.567 177.953 177.300 0.144 0.000 1.142 291 P CA 1.349 64.386 63.100 -0.105 0.000 0.778 291 P CB 0.297 31.886 31.700 -0.185 0.000 0.764 292 N N -2.455 116.480 118.700 0.391 0.000 2.291 292 N HA 0.021 4.889 4.740 0.214 0.000 0.244 292 N C 0.876 176.445 175.510 0.098 0.000 1.216 292 N CA -0.530 52.630 53.050 0.183 0.000 0.879 292 N CB -0.638 37.909 38.487 0.099 0.000 1.167 292 N HN -0.024 nan 8.380 nan 0.000 0.515 293 Y N 1.290 121.622 120.300 0.054 0.000 2.173 293 Y HA -0.321 4.357 4.550 0.213 0.000 0.282 293 Y C 2.150 178.048 175.900 -0.005 0.000 1.192 293 Y CA 1.976 60.096 58.100 0.034 0.000 1.176 293 Y CB 0.215 38.692 38.460 0.029 0.000 0.969 293 Y HN 0.066 nan 8.280 nan 0.000 0.519 294 K N 0.129 120.506 120.400 -0.037 0.000 2.280 294 K HA -0.187 4.261 4.320 0.214 0.000 0.202 294 K C 1.514 178.017 176.600 -0.162 0.000 1.047 294 K CA 1.716 57.933 56.287 -0.116 0.000 0.942 294 K CB 0.006 32.503 32.500 -0.005 0.000 0.739 294 K HN 0.397 nan 8.250 nan 0.000 0.457 295 K N -0.654 119.666 120.400 -0.134 0.000 2.367 295 K HA 0.014 4.463 4.320 0.214 0.000 0.198 295 K C 1.360 177.877 176.600 -0.138 0.000 1.132 295 K CA 0.753 56.972 56.287 -0.114 0.000 0.941 295 K CB 0.231 32.692 32.500 -0.065 0.000 1.052 295 K HN 0.175 nan 8.250 nan 0.000 0.507 296 N N -0.060 118.544 118.700 -0.161 0.000 2.325 296 N HA 0.037 4.905 4.740 0.214 0.000 0.182 296 N C 0.942 176.365 175.510 -0.146 0.000 1.088 296 N CA 0.718 53.682 53.050 -0.142 0.000 0.879 296 N CB 0.397 38.776 38.487 -0.180 0.000 0.983 296 N HN 0.135 nan 8.380 nan 0.000 0.471 297 G N 0.418 109.046 108.800 -0.287 0.000 2.249 297 G HA2 -0.278 3.811 3.960 0.214 0.000 0.273 297 G HA3 -0.278 3.811 3.960 0.214 0.000 0.273 297 G C -0.661 174.293 174.900 0.090 0.000 1.036 297 G CA 0.186 45.069 45.100 -0.363 0.000 0.824 297 G HN 0.300 nan 8.290 nan 0.000 0.504 298 K N 0.222 120.756 120.400 0.223 0.000 2.263 298 K HA 0.604 5.052 4.320 0.214 0.000 0.272 298 K C 0.676 177.411 176.600 0.226 0.000 1.033 298 K CA -0.481 55.897 56.287 0.151 0.000 0.884 298 K CB 1.341 33.893 32.500 0.088 0.000 1.107 298 K HN 0.623 nan 8.250 nan 0.000 0.460 299 L N -0.099 121.095 121.223 -0.048 0.000 2.301 299 L HA 0.716 5.184 4.340 0.214 0.000 0.264 299 L C -1.086 175.460 176.870 -0.540 0.000 1.016 299 L CA -1.072 53.662 54.840 -0.177 0.000 0.821 299 L CB 1.258 43.197 42.059 -0.199 0.000 1.346 299 L HN 0.297 nan 8.230 nan 0.000 0.429 300 Y N 0.703 120.972 120.300 -0.051 0.000 2.421 300 Y HA 0.670 5.353 4.550 0.221 0.000 0.339 300 Y C -0.325 175.544 175.900 -0.053 0.000 0.996 300 Y CA -0.977 57.086 58.100 -0.062 0.000 1.046 300 Y CB 2.317 40.716 38.460 -0.101 0.000 1.226 300 Y HN 0.591 nan 8.280 nan 0.000 0.445 301 V N -0.007 119.996 119.914 0.148 0.000 2.680 301 V HA 0.927 5.175 4.120 0.214 0.000 0.309 301 V C -0.412 175.802 176.094 0.201 0.000 1.052 301 V CA -0.877 61.518 62.300 0.158 0.000 0.908 301 V CB 1.700 33.641 31.823 0.196 0.000 1.001 301 V HN 0.776 nan 8.190 nan 0.000 0.431 302 S N 4.309 120.110 115.700 0.170 0.000 2.454 302 S HA 0.903 5.502 4.470 0.214 0.000 0.306 302 S C -0.904 173.845 174.600 0.247 0.000 1.100 302 S CA -0.535 57.749 58.200 0.141 0.000 1.087 302 S CB 1.204 64.443 63.200 0.064 0.000 1.019 302 S HN 1.835 nan 8.310 nan 0.000 0.480 303 Y N -1.188 119.154 120.300 0.070 0.000 2.609 303 Y HA 0.744 5.422 4.550 0.214 0.000 0.336 303 Y C -0.414 175.542 175.900 0.093 0.000 1.129 303 Y CA -1.043 57.099 58.100 0.069 0.000 1.040 303 Y CB 0.476 38.967 38.460 0.052 0.000 1.310 303 Y HN 0.743 nan 8.280 nan 0.000 0.460 304 T N -0.468 114.199 114.554 0.187 0.000 2.909 304 T HA 0.648 5.126 4.350 0.214 0.000 0.289 304 T C -0.245 174.577 174.700 0.204 0.000 1.005 304 T CA -0.017 62.184 62.100 0.169 0.000 1.084 304 T CB 1.654 70.641 68.868 0.198 0.000 0.975 304 T HN 1.003 nan 8.240 nan 0.000 0.509 305 T N 0.925 115.575 114.554 0.159 0.000 2.754 305 T HA 0.403 4.881 4.350 0.214 0.000 0.296 305 T C -0.921 173.865 174.700 0.145 0.000 1.205 305 T CA -0.850 61.352 62.100 0.171 0.000 1.009 305 T CB 1.151 70.124 68.868 0.176 0.000 1.368 305 T HN 0.674 nan 8.240 nan 0.000 0.509 306 N N 2.484 121.256 118.700 0.120 0.000 2.454 306 N HA 0.284 5.153 4.740 0.214 0.000 0.260 306 N C -0.637 174.931 175.510 0.096 0.000 1.218 306 N CA 0.260 53.371 53.050 0.102 0.000 0.904 306 N CB 0.696 39.230 38.487 0.078 0.000 1.065 306 N HN 0.442 nan 8.380 nan 0.000 0.462 307 Q N 2.064 121.924 119.800 0.101 0.000 2.456 307 Q HA 0.251 4.719 4.340 0.214 0.000 0.252 307 Q C -1.346 174.706 176.000 0.087 0.000 1.042 307 Q CA -0.430 55.424 55.803 0.084 0.000 0.766 307 Q CB 0.293 29.076 28.738 0.075 0.000 1.196 307 Q HN 0.458 nan 8.270 nan 0.000 0.504 308 E N 1.158 121.412 120.200 0.090 0.000 2.252 308 E HA -0.253 4.226 4.350 0.214 0.000 0.199 308 E C -0.736 175.916 176.600 0.086 0.000 1.352 308 E CA 1.070 57.522 56.400 0.087 0.000 0.682 308 E CB -0.639 29.105 29.700 0.073 0.000 1.142 308 E HN 0.802 nan 8.360 nan 0.000 0.367 309 R N -0.227 120.345 120.500 0.119 0.000 2.076 309 R HA 0.327 4.796 4.340 0.214 0.000 0.125 309 R C -0.303 176.150 176.300 0.254 0.000 1.907 309 R CA -0.086 56.127 56.100 0.190 0.000 1.623 309 R CB 0.120 30.572 30.300 0.253 0.000 1.357 309 R HN 0.171 nan 8.270 nan 0.000 0.476 310 W N 2.261 123.561 121.300 -0.001 0.000 2.435 310 W HA 0.151 4.939 4.660 0.214 0.000 0.337 310 W C 0.010 176.523 176.519 -0.009 0.000 1.300 310 W CA -0.128 57.214 57.345 -0.005 0.000 1.298 310 W CB -0.237 29.217 29.460 -0.009 0.000 1.217 310 W HN 0.337 nan 8.180 nan 0.000 0.565 311 A N 4.848 127.740 122.820 0.120 0.000 2.409 311 A HA 0.340 4.788 4.320 0.214 0.000 0.262 311 A C 0.797 178.416 177.584 0.059 0.000 1.113 311 A CA -0.373 51.700 52.037 0.060 0.000 0.790 311 A CB 0.251 19.254 19.000 0.004 0.000 1.046 311 A HN 0.634 nan 8.150 nan 0.000 0.496 312 I N 1.888 122.478 120.570 0.034 0.000 2.716 312 I HA 0.208 4.506 4.170 0.214 0.000 0.259 312 I C 1.429 177.533 176.117 -0.022 0.000 1.172 312 I CA 1.665 62.972 61.300 0.012 0.000 1.478 312 I CB -0.308 37.686 38.000 -0.010 0.000 1.104 312 I HN 0.748 nan 8.210 nan 0.000 0.439 313 G N -1.141 107.632 108.800 -0.045 0.000 2.554 313 G HA2 0.515 4.603 3.960 0.214 0.000 0.306 313 G HA3 0.515 4.603 3.960 0.214 0.000 0.306 313 G C -3.000 171.842 174.900 -0.097 0.000 1.320 313 G CA -0.809 44.244 45.100 -0.078 0.000 0.800 313 G HN -0.302 nan 8.290 nan 0.000 0.481 314 P HA 0.266 nan 4.420 nan 0.000 0.271 314 P C -0.399 176.794 177.300 -0.178 0.000 1.244 314 P CA 0.265 63.212 63.100 -0.255 0.000 0.793 314 P CB -0.053 31.380 31.700 -0.445 0.000 0.984 315 H N -2.745 116.349 119.070 0.040 0.000 2.484 315 H HA -0.226 4.459 4.556 0.214 0.000 0.321 315 H C -0.267 175.161 175.328 0.167 0.000 1.065 315 H CA -0.070 56.028 56.048 0.084 0.000 1.118 315 H CB -1.586 28.238 29.762 0.103 0.000 1.511 315 H HN 0.393 nan 8.280 nan 0.000 0.403 316 D N 0.285 120.804 120.400 0.199 0.000 2.256 316 D HA 0.390 5.159 4.640 0.214 0.000 0.250 316 D C 0.418 176.873 176.300 0.259 0.000 1.093 316 D CA 0.029 54.117 54.000 0.146 0.000 0.882 316 D CB 0.670 41.502 40.800 0.054 0.000 1.185 316 D HN 0.627 nan 8.370 nan 0.000 0.437 317 H N 0.396 119.479 119.070 0.023 0.000 2.863 317 H HA 0.466 5.151 4.556 0.214 0.000 0.274 317 H C -1.280 174.058 175.328 0.016 0.000 1.457 317 H CA -1.186 54.879 56.048 0.028 0.000 1.151 317 H CB 0.441 30.228 29.762 0.041 0.000 1.844 317 H HN 0.277 nan 8.280 nan 0.000 0.562 318 I N 0.345 120.947 120.570 0.053 0.000 2.646 318 I HA 0.550 4.849 4.170 0.214 0.000 0.299 318 I C -1.427 174.697 176.117 0.012 0.000 1.036 318 I CA -1.362 59.920 61.300 -0.030 0.000 1.074 318 I CB 2.446 40.439 38.000 -0.013 0.000 1.258 318 I HN 0.688 nan 8.210 nan 0.000 0.430 319 L N 6.354 127.560 121.223 -0.028 0.000 2.265 319 L HA 0.564 5.033 4.340 0.214 0.000 0.289 319 L C -0.487 176.329 176.870 -0.091 0.000 1.033 319 L CA -0.485 54.339 54.840 -0.027 0.000 0.814 319 L CB 0.625 42.695 42.059 0.020 0.000 1.203 319 L HN 0.775 nan 8.230 nan 0.000 0.423 320 R N 3.644 123.993 120.500 -0.251 0.000 2.474 320 R HA 0.596 5.064 4.340 0.214 0.000 0.295 320 R C -1.219 174.984 176.300 -0.163 0.000 0.980 320 R CA -0.721 55.220 56.100 -0.264 0.000 0.934 320 R CB 2.239 32.216 30.300 -0.538 0.000 1.101 320 R HN 0.448 nan 8.270 nan 0.000 0.469 321 V N 4.091 123.990 119.914 -0.026 0.000 2.378 321 V HA 0.351 4.599 4.120 0.214 0.000 0.288 321 V C -0.442 175.708 176.094 0.093 0.000 1.016 321 V CA -0.627 61.693 62.300 0.033 0.000 0.840 321 V CB 1.752 33.589 31.823 0.024 0.000 0.994 321 V HN 0.438 nan 8.190 nan 0.000 0.431 322 V N 4.049 124.019 119.914 0.094 0.000 2.656 322 V HA 0.470 4.719 4.120 0.214 0.000 0.307 322 V C -0.141 175.926 176.094 -0.046 0.000 1.051 322 V CA -0.760 61.581 62.300 0.068 0.000 0.893 322 V CB 2.137 34.043 31.823 0.138 0.000 0.999 322 V HN 0.897 nan 8.190 nan 0.000 0.426 323 E N 2.714 122.810 120.200 -0.174 0.000 2.197 323 E HA 0.477 4.955 4.350 0.214 0.000 0.281 323 E C -1.811 174.568 176.600 -0.367 0.000 0.995 323 E CA -0.316 55.867 56.400 -0.362 0.000 0.808 323 E CB 1.120 30.654 29.700 -0.277 0.000 1.093 323 E HN 0.621 nan 8.360 nan 0.000 0.394 324 Y N 0.998 121.153 120.300 -0.242 0.000 2.598 324 Y HA 0.363 5.041 4.550 0.213 0.000 0.340 324 Y C 0.054 175.883 175.900 -0.118 0.000 1.038 324 Y CA -0.596 57.424 58.100 -0.134 0.000 1.100 324 Y CB 2.472 40.861 38.460 -0.118 0.000 1.281 324 Y HN 0.343 nan 8.280 nan 0.000 0.488 325 T N 1.188 115.824 114.554 0.137 0.000 2.863 325 T HA 0.337 4.815 4.350 0.214 0.000 0.285 325 T C -0.870 173.898 174.700 0.114 0.000 1.009 325 T CA -0.668 61.496 62.100 0.106 0.000 0.989 325 T CB 1.803 70.712 68.868 0.068 0.000 1.004 325 T HN 0.486 nan 8.240 nan 0.000 0.455 326 V N 3.081 123.084 119.914 0.147 0.000 2.788 326 V HA 0.187 4.435 4.120 0.214 0.000 0.307 326 V C 0.848 176.983 176.094 0.068 0.000 1.069 326 V CA 0.151 62.540 62.300 0.149 0.000 1.173 326 V CB 1.266 33.217 31.823 0.213 0.000 0.925 326 V HN 1.072 nan 8.190 nan 0.000 0.492 327 S N 5.905 121.641 115.700 0.059 0.000 2.544 327 S HA 0.048 4.646 4.470 0.214 0.000 0.290 327 S C 1.461 176.075 174.600 0.024 0.000 1.276 327 S CA 0.430 58.653 58.200 0.039 0.000 1.075 327 S CB 0.250 63.475 63.200 0.041 0.000 0.849 327 S HN 0.905 nan 8.310 nan 0.000 0.494 328 R N 4.001 124.505 120.500 0.006 0.000 2.285 328 R HA 0.043 4.511 4.340 0.214 0.000 0.213 328 R C 1.039 177.332 176.300 -0.011 0.000 1.068 328 R CA 0.989 57.081 56.100 -0.013 0.000 1.004 328 R CB -0.141 30.145 30.300 -0.022 0.000 0.873 328 R HN 0.528 nan 8.270 nan 0.000 0.467 329 K N 0.117 120.518 120.400 0.002 0.000 2.355 329 K HA 0.088 4.536 4.320 0.214 0.000 0.198 329 K C -0.211 176.397 176.600 0.013 0.000 1.039 329 K CA -0.006 56.282 56.287 0.003 0.000 1.075 329 K CB 0.454 32.957 32.500 0.005 0.000 0.870 329 K HN 0.093 nan 8.250 nan 0.000 0.540 330 N N 0.534 119.248 118.700 0.025 0.000 2.655 330 N HA 0.145 5.013 4.740 0.214 0.000 0.277 330 N C -2.767 172.773 175.510 0.051 0.000 1.177 330 N CA -1.361 51.716 53.050 0.045 0.000 0.882 330 N CB 1.760 40.290 38.487 0.072 0.000 1.481 330 N HN -0.287 nan 8.380 nan 0.000 0.547 331 P HA 0.020 nan 4.420 nan 0.000 0.230 331 P C -0.000 177.307 177.300 0.012 0.000 1.158 331 P CA 0.948 64.004 63.100 -0.073 0.000 0.769 331 P CB 0.059 31.614 31.700 -0.240 0.000 0.807 332 H N -1.093 118.182 119.070 0.342 0.000 2.524 332 H HA 0.366 5.051 4.556 0.214 0.000 0.299 332 H C 0.236 175.877 175.328 0.521 0.000 1.074 332 H CA 0.151 56.481 56.048 0.471 0.000 1.115 332 H CB 0.330 30.368 29.762 0.460 0.000 1.522 332 H HN 0.256 nan 8.280 nan 0.000 0.543 333 Q N 1.124 121.205 119.800 0.470 0.000 2.378 333 Q HA 0.288 4.757 4.340 0.214 0.000 0.262 333 Q C -1.101 174.886 176.000 -0.022 0.000 0.978 333 Q CA -0.623 55.297 55.803 0.196 0.000 0.918 333 Q CB 2.528 31.357 28.738 0.152 0.000 1.415 333 Q HN 0.171 nan 8.270 nan 0.000 0.409 334 V N 0.714 120.439 119.914 -0.316 0.000 2.785 334 V HA 0.497 4.746 4.120 0.214 0.000 0.300 334 V C -0.328 175.700 176.094 -0.111 0.000 1.062 334 V CA -0.341 61.797 62.300 -0.270 0.000 1.029 334 V CB 1.679 33.215 31.823 -0.479 0.000 1.024 334 V HN 0.858 nan 8.190 nan 0.000 0.477 335 D N 3.420 123.813 120.400 -0.012 0.000 2.365 335 D HA 0.226 4.995 4.640 0.214 0.000 0.237 335 D C 1.056 177.416 176.300 0.100 0.000 1.190 335 D CA -0.008 54.015 54.000 0.038 0.000 0.867 335 D CB 1.080 41.912 40.800 0.054 0.000 1.050 335 D HN 0.672 nan 8.370 nan 0.000 0.491 336 L N 3.531 124.796 121.223 0.071 0.000 2.265 336 L HA -0.124 4.344 4.340 0.214 0.000 0.215 336 L C 2.128 179.128 176.870 0.217 0.000 1.117 336 L CA 0.824 55.758 54.840 0.157 0.000 0.782 336 L CB -0.084 42.016 42.059 0.069 0.000 0.914 336 L HN 0.341 nan 8.230 nan 0.000 0.441 337 R N -0.520 120.055 120.500 0.125 0.000 2.236 337 R HA -0.073 4.396 4.340 0.214 0.000 0.208 337 R C 2.009 178.349 176.300 0.066 0.000 1.036 337 R CA 1.418 57.569 56.100 0.086 0.000 1.001 337 R CB -0.350 29.985 30.300 0.059 0.000 0.896 337 R HN 0.412 nan 8.270 nan 0.000 0.464 338 T N -1.490 113.118 114.554 0.089 0.000 3.160 338 T HA 0.220 4.698 4.350 0.214 0.000 0.257 338 T C 0.870 175.497 174.700 -0.123 0.000 1.147 338 T CA 0.059 62.179 62.100 0.034 0.000 1.064 338 T CB -0.066 68.848 68.868 0.078 0.000 0.949 338 T HN 0.166 nan 8.240 nan 0.000 0.526 339 A N 1.488 124.152 122.820 -0.260 0.000 2.587 339 A HA 0.432 4.881 4.320 0.214 0.000 0.235 339 A C 0.512 177.907 177.584 -0.316 0.000 1.044 339 A CA -0.094 51.567 52.037 -0.626 0.000 0.754 339 A CB -0.141 18.585 19.000 -0.457 0.000 0.968 339 A HN 0.665 nan 8.150 nan 0.000 0.509 340 R N 2.291 122.623 120.500 -0.279 0.000 2.605 340 R HA 0.431 4.899 4.340 0.214 0.000 0.291 340 R C -1.623 174.727 176.300 0.084 0.000 1.226 340 R CA -0.427 55.605 56.100 -0.114 0.000 0.981 340 R CB 1.307 31.525 30.300 -0.136 0.000 1.215 340 R HN 0.576 nan 8.270 nan 0.000 0.428 341 V N 5.639 125.590 119.914 0.061 0.000 2.614 341 V HA 0.215 4.463 4.120 0.214 0.000 0.291 341 V C 0.663 176.922 176.094 0.274 0.000 1.049 341 V CA 0.384 62.774 62.300 0.150 0.000 1.038 341 V CB 1.025 32.886 31.823 0.063 0.000 0.980 341 V HN 0.755 nan 8.190 nan 0.000 0.481 342 F N 2.786 122.774 119.950 0.063 0.000 2.390 342 F HA 0.376 5.029 4.527 0.210 0.000 0.281 342 F C 0.372 176.278 175.800 0.177 0.000 1.016 342 F CA 0.253 58.342 58.000 0.148 0.000 1.286 342 F CB 0.536 39.638 39.000 0.170 0.000 1.134 342 F HN 0.279 nan 8.300 nan 0.000 0.597 343 L N 0.089 121.498 121.223 0.310 0.000 2.371 343 L HA 0.398 4.867 4.340 0.214 0.000 0.262 343 L C -1.090 175.864 176.870 0.141 0.000 1.006 343 L CA -0.856 54.117 54.840 0.220 0.000 0.818 343 L CB 2.116 44.264 42.059 0.148 0.000 1.354 343 L HN -0.043 nan 8.230 nan 0.000 0.415 344 E N 1.751 122.034 120.200 0.137 0.000 2.302 344 E HA 0.409 4.887 4.350 0.214 0.000 0.263 344 E C -1.546 175.101 176.600 0.079 0.000 0.897 344 E CA -0.464 55.976 56.400 0.068 0.000 0.809 344 E CB 2.553 32.276 29.700 0.038 0.000 1.270 344 E HN 0.180 nan 8.360 nan 0.000 0.410 345 V N 2.372 122.323 119.914 0.061 0.000 2.350 345 V HA 0.360 4.608 4.120 0.214 0.000 0.276 345 V C 0.409 176.487 176.094 -0.026 0.000 1.028 345 V CA -0.573 61.756 62.300 0.048 0.000 0.860 345 V CB 1.201 33.078 31.823 0.090 0.000 0.990 345 V HN 0.774 nan 8.190 nan 0.000 0.453 346 A N 5.531 128.321 122.820 -0.051 0.000 2.511 346 A HA 0.453 4.901 4.320 0.214 0.000 0.242 346 A C 0.199 177.701 177.584 -0.136 0.000 1.069 346 A CA -0.012 51.971 52.037 -0.091 0.000 0.763 346 A CB 0.140 19.093 19.000 -0.079 0.000 1.001 346 A HN 0.764 nan 8.150 nan 0.000 0.498 347 E N 2.216 122.264 120.200 -0.253 0.000 2.256 347 E HA 0.354 4.833 4.350 0.214 0.000 0.268 347 E C 0.076 176.477 176.600 -0.330 0.000 0.877 347 E CA -0.512 55.689 56.400 -0.332 0.000 0.757 347 E CB 1.736 31.078 29.700 -0.596 0.000 1.183 347 E HN 0.616 nan 8.360 nan 0.000 0.418 348 L N 1.275 122.347 121.223 -0.252 0.000 2.354 348 L HA 0.102 4.570 4.340 0.214 0.000 0.212 348 L C 0.514 177.143 176.870 -0.402 0.000 1.091 348 L CA 0.802 55.419 54.840 -0.372 0.000 0.828 348 L CB 0.075 41.803 42.059 -0.551 0.000 0.973 348 L HN 0.427 nan 8.230 nan 0.000 0.461 349 H N -2.052 117.067 119.070 0.081 0.000 2.927 349 H HA 0.436 5.120 4.556 0.214 0.000 0.316 349 H C 0.052 175.544 175.328 0.273 0.000 1.403 349 H CA -0.897 55.251 56.048 0.166 0.000 1.288 349 H CB 1.118 30.923 29.762 0.072 0.000 1.944 349 H HN -0.207 nan 8.280 nan 0.000 0.629 350 R N 0.278 120.982 120.500 0.340 0.000 2.543 350 R HA 0.276 4.744 4.340 0.214 0.000 0.323 350 R C -0.331 176.064 176.300 0.160 0.000 1.002 350 R CA -0.046 56.193 56.100 0.231 0.000 1.106 350 R CB 0.650 30.994 30.300 0.073 0.000 1.280 350 R HN 0.368 nan 8.270 nan 0.000 0.549 351 K N -0.106 120.386 120.400 0.154 0.000 2.346 351 K HA 0.364 4.813 4.320 0.214 0.000 0.238 351 K C -0.334 176.421 176.600 0.257 0.000 1.039 351 K CA -1.000 55.383 56.287 0.160 0.000 0.861 351 K CB 1.307 33.852 32.500 0.074 0.000 1.278 351 K HN 0.133 nan 8.250 nan 0.000 0.460 352 H N 0.469 119.593 119.070 0.091 0.000 2.741 352 H HA -0.166 4.519 4.556 0.215 0.000 0.305 352 H C 0.607 175.998 175.328 0.105 0.000 1.169 352 H CA -0.021 56.086 56.048 0.097 0.000 1.144 352 H CB -1.464 28.357 29.762 0.098 0.000 1.397 352 H HN 0.406 nan 8.280 nan 0.000 0.409 353 L N -0.475 120.873 121.223 0.209 0.000 2.249 353 L HA 0.090 4.559 4.340 0.214 0.000 0.207 353 L C 1.992 178.937 176.870 0.125 0.000 1.090 353 L CA 0.882 55.821 54.840 0.166 0.000 0.802 353 L CB -0.059 42.102 42.059 0.170 0.000 0.947 353 L HN 0.648 nan 8.230 nan 0.000 0.453 354 G N 0.026 108.892 108.800 0.109 0.000 2.552 354 G HA2 -0.111 3.978 3.960 0.214 0.000 0.265 354 G HA3 -0.111 3.978 3.960 0.214 0.000 0.265 354 G C 0.713 175.661 174.900 0.079 0.000 1.234 354 G CA 0.021 45.171 45.100 0.083 0.000 0.944 354 G HN 0.780 nan 8.290 nan 0.000 0.568 355 G N -1.966 106.869 108.800 0.059 0.000 2.336 355 G HA2 -0.013 4.075 3.960 0.214 0.000 0.194 355 G HA3 -0.013 4.075 3.960 0.214 0.000 0.194 355 G C 0.467 175.387 174.900 0.034 0.000 0.999 355 G CA 1.115 46.245 45.100 0.050 0.000 0.669 355 G HN 1.555 nan 8.290 nan 0.000 0.482 356 Q N 1.087 120.909 119.800 0.037 0.000 2.262 356 Q HA 0.370 4.838 4.340 0.214 0.000 0.298 356 Q C 0.028 176.023 176.000 -0.008 0.000 1.083 356 Q CA 0.322 56.142 55.803 0.028 0.000 0.962 356 Q CB 0.085 28.845 28.738 0.038 0.000 1.104 356 Q HN 0.500 nan 8.270 nan 0.000 0.376 357 L N 6.023 127.234 121.223 -0.021 0.000 2.309 357 L HA 0.584 5.052 4.340 0.214 0.000 0.282 357 L C -0.734 176.096 176.870 -0.068 0.000 1.036 357 L CA -0.966 53.827 54.840 -0.078 0.000 0.806 357 L CB 1.074 43.089 42.059 -0.073 0.000 1.220 357 L HN 0.636 nan 8.230 nan 0.000 0.429 358 L N 0.364 121.511 121.223 -0.128 0.000 2.549 358 L HA 0.575 5.044 4.340 0.214 0.000 0.259 358 L C -1.523 175.262 176.870 -0.142 0.000 0.934 358 L CA -0.360 54.440 54.840 -0.066 0.000 0.865 358 L CB 1.349 43.380 42.059 -0.047 0.000 1.352 358 L HN 0.188 nan 8.230 nan 0.000 0.410 359 F N 1.544 121.486 119.950 -0.015 0.000 2.394 359 F HA 0.774 5.425 4.527 0.208 0.000 0.340 359 F C 1.346 177.139 175.800 -0.011 0.000 1.105 359 F CA 0.536 58.536 58.000 0.000 0.000 1.124 359 F CB 1.870 40.827 39.000 -0.072 0.000 1.145 359 F HN 0.834 nan 8.300 nan 0.000 0.505 360 G N 2.699 111.615 108.800 0.193 0.000 2.522 360 G HA2 0.352 4.441 3.960 0.214 0.000 0.304 360 G HA3 0.352 4.441 3.960 0.214 0.000 0.304 360 G C -1.908 173.002 174.900 0.016 0.000 1.210 360 G CA -1.328 43.788 45.100 0.027 0.000 0.960 360 G HN 0.415 nan 8.290 nan 0.000 0.497 361 P HA -0.076 nan 4.420 nan 0.000 0.225 361 P C 0.637 177.873 177.300 -0.108 0.000 1.148 361 P CA 1.255 64.298 63.100 -0.095 0.000 0.779 361 P CB 0.111 31.725 31.700 -0.143 0.000 0.780 362 D N -1.181 119.142 120.400 -0.129 0.000 2.363 362 D HA 0.062 4.830 4.640 0.214 0.000 0.220 362 D C 1.580 177.546 176.300 -0.556 0.000 0.994 362 D CA 0.866 54.676 54.000 -0.316 0.000 0.890 362 D CB -1.051 39.572 40.800 -0.295 0.000 0.906 362 D HN 0.255 nan 8.370 nan 0.000 0.530 363 G N -0.745 107.889 108.800 -0.277 0.000 2.179 363 G HA2 -0.275 3.813 3.960 0.214 0.000 0.260 363 G HA3 -0.275 3.813 3.960 0.214 0.000 0.260 363 G C 0.053 174.918 174.900 -0.059 0.000 0.977 363 G CA 0.015 45.007 45.100 -0.180 0.000 0.641 363 G HN 0.399 nan 8.290 nan 0.000 0.533 364 F N -0.244 119.760 119.950 0.091 0.000 2.375 364 F HA 0.619 5.216 4.527 0.117 0.000 0.333 364 F C 0.733 176.383 175.800 -0.251 0.000 1.104 364 F CA -1.274 56.666 58.000 -0.100 0.000 1.149 364 F CB 1.086 39.904 39.000 -0.302 0.000 1.190 364 F HN 0.063 nan 8.300 nan 0.000 0.533 365 L N 4.078 125.074 121.223 -0.380 0.000 2.313 365 L HA 0.272 4.740 4.340 0.214 0.000 0.282 365 L C -1.260 175.280 176.870 -0.550 0.000 1.092 365 L CA -0.285 54.033 54.840 -0.869 0.000 0.831 365 L CB -0.372 41.044 42.059 -1.071 0.000 1.159 365 L HN 0.365 nan 8.230 nan 0.000 0.442 366 Y N 5.502 125.534 120.300 -0.446 0.000 2.361 366 Y HA 0.592 5.251 4.550 0.181 0.000 0.332 366 Y C 0.021 175.749 175.900 -0.286 0.000 1.101 366 Y CA -0.647 57.265 58.100 -0.313 0.000 1.137 366 Y CB 1.353 39.667 38.460 -0.243 0.000 1.207 366 Y HN 0.410 nan 8.280 nan 0.000 0.463 367 I N 4.681 125.183 120.570 -0.113 0.000 2.466 367 I HA 0.354 4.653 4.170 0.214 0.000 0.289 367 I C -0.900 175.190 176.117 -0.045 0.000 1.026 367 I CA -0.541 60.695 61.300 -0.107 0.000 1.078 367 I CB 1.755 39.656 38.000 -0.166 0.000 1.249 367 I HN 0.474 nan 8.210 nan 0.000 0.429 368 I N 7.390 127.953 120.570 -0.012 0.000 2.388 368 I HA 0.350 4.649 4.170 0.214 0.000 0.281 368 I C -0.568 175.566 176.117 0.028 0.000 1.046 368 I CA -0.251 61.057 61.300 0.014 0.000 1.187 368 I CB 0.712 38.724 38.000 0.020 0.000 1.351 368 I HN 0.316 nan 8.210 nan 0.000 0.472 369 L N 5.268 126.513 121.223 0.037 0.000 2.322 369 L HA 0.654 5.123 4.340 0.214 0.000 0.279 369 L C 0.895 177.807 176.870 0.070 0.000 1.036 369 L CA -0.502 54.374 54.840 0.061 0.000 0.807 369 L CB 1.574 43.680 42.059 0.079 0.000 1.226 369 L HN 0.531 nan 8.230 nan 0.000 0.433 370 G N 0.041 108.894 108.800 0.089 0.000 2.557 370 G HA2 0.185 4.273 3.960 0.214 0.000 0.292 370 G HA3 0.185 4.273 3.960 0.214 0.000 0.292 370 G C 0.338 175.322 174.900 0.141 0.000 1.237 370 G CA -0.208 44.955 45.100 0.104 0.000 0.978 370 G HN 0.812 nan 8.290 nan 0.000 0.498 371 D N -2.107 118.408 120.400 0.192 0.000 2.348 371 D HA 0.099 4.868 4.640 0.214 0.000 0.216 371 D C 1.802 178.223 176.300 0.201 0.000 0.970 371 D CA 0.876 55.002 54.000 0.210 0.000 0.889 371 D CB -0.420 40.554 40.800 0.289 0.000 0.912 371 D HN 1.013 nan 8.370 nan 0.000 0.524 372 G N 0.493 109.428 108.800 0.225 0.000 2.200 372 G HA2 -0.426 3.662 3.960 0.214 0.000 0.267 372 G HA3 -0.426 3.662 3.960 0.214 0.000 0.267 372 G C 0.806 175.822 174.900 0.194 0.000 0.993 372 G CA 0.451 45.665 45.100 0.191 0.000 0.701 372 G HN 0.456 nan 8.290 nan 0.000 0.524 373 M N -1.852 117.820 119.600 0.119 0.000 2.393 373 M HA -0.178 4.430 4.480 0.214 0.000 0.201 373 M C 0.021 176.416 176.300 0.157 0.000 0.403 373 M CA 0.838 56.138 55.300 0.001 0.000 0.471 373 M CB -1.682 30.707 32.600 -0.352 0.000 1.669 373 M HN 0.218 nan 8.290 nan 0.000 0.864 374 I N 1.030 121.699 120.570 0.166 0.000 2.371 374 I HA 0.251 4.549 4.170 0.214 0.000 0.290 374 I C 1.366 177.540 176.117 0.095 0.000 1.028 374 I CA 0.094 61.472 61.300 0.131 0.000 1.345 374 I CB 0.926 38.973 38.000 0.078 0.000 1.407 374 I HN 0.277 nan 8.210 nan 0.000 0.501 375 T N 2.978 117.579 114.554 0.079 0.000 2.881 375 T HA 0.312 4.790 4.350 0.214 0.000 0.278 375 T C 1.094 175.817 174.700 0.039 0.000 0.982 375 T CA -0.699 61.434 62.100 0.056 0.000 0.989 375 T CB 1.495 70.390 68.868 0.045 0.000 1.058 375 T HN 0.391 nan 8.240 nan 0.000 0.529 376 L N 0.662 121.904 121.223 0.032 0.000 2.046 376 L HA 0.017 4.485 4.340 0.214 0.000 0.208 376 L C 1.899 178.774 176.870 0.009 0.000 1.077 376 L CA 1.952 56.803 54.840 0.019 0.000 0.747 376 L CB -1.307 40.763 42.059 0.018 0.000 0.896 376 L HN 0.759 nan 8.230 nan 0.000 0.432 377 D N 0.045 120.453 120.400 0.012 0.000 2.126 377 D HA -0.219 4.549 4.640 0.214 0.000 0.190 377 D C 1.834 178.137 176.300 0.004 0.000 1.001 377 D CA 1.686 55.690 54.000 0.007 0.000 0.841 377 D CB -0.255 40.551 40.800 0.011 0.000 0.949 377 D HN 0.435 nan 8.370 nan 0.000 0.446 378 D N -0.285 120.121 120.400 0.011 0.000 2.116 378 D HA -0.161 4.607 4.640 0.214 0.000 0.193 378 D C 2.205 178.498 176.300 -0.011 0.000 0.998 378 D CA 0.921 54.923 54.000 0.002 0.000 0.836 378 D CB -0.285 40.522 40.800 0.012 0.000 0.951 378 D HN 0.320 nan 8.370 nan 0.000 0.449 379 M N 0.419 120.013 119.600 -0.010 0.000 2.175 379 M HA -0.111 4.497 4.480 0.214 0.000 0.264 379 M C 1.970 178.253 176.300 -0.028 0.000 1.063 379 M CA 1.174 56.460 55.300 -0.024 0.000 1.119 379 M CB -0.245 32.341 32.600 -0.023 0.000 1.377 379 M HN -0.015 nan 8.290 nan 0.000 0.415 380 E N 0.262 120.450 120.200 -0.020 0.000 2.274 380 E HA -0.152 4.326 4.350 0.214 0.000 0.194 380 E C 1.350 177.937 176.600 -0.021 0.000 0.996 380 E CA 0.880 57.267 56.400 -0.021 0.000 0.840 380 E CB 0.081 29.772 29.700 -0.015 0.000 0.772 380 E HN 0.589 nan 8.360 nan 0.000 0.491 381 E N -0.537 119.652 120.200 -0.018 0.000 2.473 381 E HA 0.144 4.623 4.350 0.214 0.000 0.204 381 E C -0.031 176.557 176.600 -0.020 0.000 0.994 381 E CA 0.098 56.488 56.400 -0.017 0.000 0.945 381 E CB 0.611 30.304 29.700 -0.011 0.000 0.990 381 E HN 0.107 nan 8.360 nan 0.000 0.493 382 M N 1.440 121.025 119.600 -0.026 0.000 2.259 382 M HA 0.322 4.931 4.480 0.214 0.000 0.304 382 M C -1.226 175.051 176.300 -0.038 0.000 1.019 382 M CA -0.831 54.452 55.300 -0.029 0.000 0.922 382 M CB 2.198 34.779 32.600 -0.031 0.000 1.600 382 M HN -0.241 nan 8.290 nan 0.000 0.433 383 D N 2.188 122.566 120.400 -0.036 0.000 2.350 383 D HA 0.360 5.129 4.640 0.214 0.000 0.249 383 D C 1.126 177.396 176.300 -0.049 0.000 1.119 383 D CA 0.916 54.889 54.000 -0.045 0.000 0.886 383 D CB 1.482 42.257 40.800 -0.042 0.000 1.195 383 D HN 1.023 nan 8.370 nan 0.000 0.437 384 G N 1.541 110.303 108.800 -0.063 0.000 2.144 384 G HA2 -0.207 3.882 3.960 0.214 0.000 0.218 384 G HA3 -0.207 3.882 3.960 0.214 0.000 0.218 384 G C 0.238 175.091 174.900 -0.078 0.000 0.988 384 G CA -0.391 44.669 45.100 -0.067 0.000 0.659 384 G HN 0.418 nan 8.290 nan 0.000 0.522 385 L N 0.288 121.460 121.223 -0.085 0.000 2.439 385 L HA 0.632 5.101 4.340 0.214 0.000 0.259 385 L C 1.794 178.579 176.870 -0.141 0.000 1.129 385 L CA 0.167 54.951 54.840 -0.093 0.000 0.803 385 L CB 1.351 43.367 42.059 -0.073 0.000 1.161 385 L HN 0.174 nan 8.230 nan 0.000 0.462 386 S N -0.854 114.751 115.700 -0.159 0.000 2.404 386 S HA -0.071 4.527 4.470 0.214 0.000 0.223 386 S C 0.727 175.050 174.600 -0.462 0.000 1.040 386 S CA 0.939 58.962 58.200 -0.296 0.000 0.957 386 S CB -0.018 63.062 63.200 -0.200 0.000 0.826 386 S HN 0.886 nan 8.310 nan 0.000 0.491 387 D N -1.228 119.017 120.400 -0.260 0.000 2.911 387 D HA -0.124 4.644 4.640 0.214 0.000 0.199 387 D C 0.135 176.399 176.300 -0.060 0.000 1.041 387 D CA 1.151 55.027 54.000 -0.206 0.000 1.013 387 D CB -1.507 39.135 40.800 -0.263 0.000 1.093 387 D HN 0.480 nan 8.370 nan 0.000 0.431 388 F N 0.318 120.267 119.950 -0.001 0.000 2.678 388 F HA 0.140 4.799 4.527 0.219 0.000 0.291 388 F C 1.802 177.612 175.800 0.017 0.000 1.123 388 F CA 0.647 58.651 58.000 0.006 0.000 1.395 388 F CB -0.705 38.295 39.000 -0.000 0.000 1.121 388 F HN -0.132 nan 8.300 nan 0.000 0.592 389 T N -1.281 113.379 114.554 0.177 0.000 2.937 389 T HA 0.355 4.834 4.350 0.214 0.000 0.316 389 T C 1.474 176.246 174.700 0.119 0.000 1.079 389 T CA 0.289 62.467 62.100 0.129 0.000 1.131 389 T CB 0.881 69.806 68.868 0.096 0.000 1.000 389 T HN 0.695 nan 8.240 nan 0.000 0.549 390 G N 1.651 110.514 108.800 0.106 0.000 2.168 390 G HA2 -0.194 3.894 3.960 0.214 0.000 0.257 390 G HA3 -0.194 3.894 3.960 0.214 0.000 0.257 390 G C 0.149 175.094 174.900 0.076 0.000 0.997 390 G CA 0.215 45.361 45.100 0.076 0.000 0.708 390 G HN 1.118 nan 8.290 nan 0.000 0.520 391 S N -1.762 113.996 115.700 0.096 0.000 2.599 391 S HA 0.694 5.293 4.470 0.214 0.000 0.287 391 S C -0.088 174.557 174.600 0.075 0.000 1.105 391 S CA -0.593 57.673 58.200 0.110 0.000 0.899 391 S CB 2.720 66.011 63.200 0.151 0.000 1.100 391 S HN 0.669 nan 8.310 nan 0.000 0.482 392 V N 2.971 122.937 119.914 0.086 0.000 2.383 392 V HA 0.376 4.625 4.120 0.214 0.000 0.275 392 V C -0.313 175.808 176.094 0.045 0.000 1.036 392 V CA -0.448 61.897 62.300 0.075 0.000 0.889 392 V CB 0.399 32.298 31.823 0.127 0.000 0.985 392 V HN 0.623 nan 8.190 nan 0.000 0.459 393 L N 5.243 126.424 121.223 -0.070 0.000 2.343 393 L HA 0.673 5.142 4.340 0.214 0.000 0.275 393 L C 0.149 176.834 176.870 -0.308 0.000 1.056 393 L CA -0.615 54.103 54.840 -0.204 0.000 0.804 393 L CB 1.280 43.115 42.059 -0.374 0.000 1.203 393 L HN 0.573 nan 8.230 nan 0.000 0.440 394 R N 2.934 123.203 120.500 -0.385 0.000 2.451 394 R HA 0.683 5.151 4.340 0.214 0.000 0.307 394 R C -1.592 174.377 176.300 -0.551 0.000 0.965 394 R CA -0.399 55.319 56.100 -0.636 0.000 0.865 394 R CB 1.065 30.943 30.300 -0.703 0.000 1.174 394 R HN 0.583 nan 8.270 nan 0.000 0.455 395 L N 1.869 122.762 121.223 -0.550 0.000 2.323 395 L HA 0.519 4.987 4.340 0.214 0.000 0.265 395 L C -0.754 175.983 176.870 -0.222 0.000 1.012 395 L CA -1.202 53.371 54.840 -0.444 0.000 0.820 395 L CB 2.037 43.744 42.059 -0.586 0.000 1.334 395 L HN 0.523 nan 8.230 nan 0.000 0.427 396 D N 0.626 121.004 120.400 -0.037 0.000 2.441 396 D HA 0.259 5.027 4.640 0.214 0.000 0.231 396 D C 0.546 177.019 176.300 0.287 0.000 1.073 396 D CA -0.449 53.672 54.000 0.201 0.000 0.850 396 D CB 1.924 42.844 40.800 0.200 0.000 1.062 396 D HN 0.341 nan 8.370 nan 0.000 0.524 397 V N 0.633 120.744 119.914 0.328 0.000 3.461 397 V HA 0.148 4.397 4.120 0.214 0.000 0.267 397 V C 0.335 176.692 176.094 0.438 0.000 1.186 397 V CA 0.441 63.012 62.300 0.452 0.000 1.154 397 V CB -0.157 31.937 31.823 0.451 0.000 0.802 397 V HN 0.253 nan 8.190 nan 0.000 0.474 398 D N 2.671 123.291 120.400 0.367 0.000 3.038 398 D HA 0.192 4.960 4.640 0.214 0.000 0.243 398 D C 0.790 177.232 176.300 0.236 0.000 1.245 398 D CA 0.345 54.534 54.000 0.314 0.000 0.871 398 D CB -0.001 40.970 40.800 0.286 0.000 1.089 398 D HN 0.639 nan 8.370 nan 0.000 0.464 399 T N -1.904 112.786 114.554 0.227 0.000 2.849 399 T HA 0.230 4.708 4.350 0.214 0.000 0.284 399 T C 0.681 175.463 174.700 0.137 0.000 1.004 399 T CA -0.660 61.537 62.100 0.161 0.000 1.021 399 T CB 1.767 70.710 68.868 0.125 0.000 1.013 399 T HN -0.151 nan 8.240 nan 0.000 0.527 400 D N 0.007 120.463 120.400 0.094 0.000 2.431 400 D HA 0.201 4.969 4.640 0.214 0.000 0.213 400 D C 0.225 176.548 176.300 0.039 0.000 1.130 400 D CA -0.075 53.962 54.000 0.061 0.000 0.834 400 D CB 0.182 41.007 40.800 0.041 0.000 0.985 400 D HN 0.411 nan 8.370 nan 0.000 0.504 401 M N 0.168 119.797 119.600 0.048 0.000 2.233 401 M HA 0.068 4.677 4.480 0.214 0.000 0.350 401 M C 1.032 177.361 176.300 0.048 0.000 1.176 401 M CA -0.037 55.280 55.300 0.029 0.000 1.150 401 M CB 1.627 34.235 32.600 0.012 0.000 1.530 401 M HN 0.040 nan 8.290 nan 0.000 0.459 402 c N 1.133 119.755 118.600 0.037 0.000 2.525 402 c HA -0.046 4.652 4.570 0.214 0.000 0.291 402 c C 2.175 176.328 174.090 0.104 0.000 1.351 402 c CA 0.139 56.523 56.329 0.092 0.000 1.771 402 c CB -0.949 41.572 42.510 0.019 0.000 2.177 402 c HN 0.919 nan 8.230 nan 0.000 0.510 403 N N 1.600 120.320 118.700 0.032 0.000 2.223 403 N HA -0.075 4.794 4.740 0.214 0.000 0.185 403 N C 0.412 175.887 175.510 -0.058 0.000 1.016 403 N CA 0.966 54.013 53.050 -0.005 0.000 0.863 403 N CB -0.585 37.890 38.487 -0.020 0.000 0.983 403 N HN 0.354 nan 8.380 nan 0.000 0.429 404 V N 1.990 121.858 119.914 -0.077 0.000 2.483 404 V HA 0.290 4.538 4.120 0.214 0.000 0.295 404 V C -1.492 174.481 176.094 -0.202 0.000 1.035 404 V CA -1.717 60.472 62.300 -0.185 0.000 0.896 404 V CB 2.235 33.945 31.823 -0.188 0.000 0.986 404 V HN 0.104 nan 8.190 nan 0.000 0.447 405 P HA 0.096 nan 4.420 nan 0.000 0.239 405 P C -0.823 176.262 177.300 -0.359 0.000 1.188 405 P CA 0.672 63.457 63.100 -0.525 0.000 0.794 405 P CB 0.206 31.322 31.700 -0.974 0.000 0.937 406 Y N -2.029 118.144 120.300 -0.213 0.000 2.581 406 Y HA 0.658 5.337 4.550 0.215 0.000 0.337 406 Y C -0.437 175.456 175.900 -0.013 0.000 1.108 406 Y CA -1.844 56.229 58.100 -0.046 0.000 1.033 406 Y CB 0.283 38.735 38.460 -0.013 0.000 1.318 406 Y HN -0.175 nan 8.280 nan 0.000 0.459 407 S N 2.317 118.173 115.700 0.261 0.000 2.718 407 S HA 0.762 5.361 4.470 0.214 0.000 0.300 407 S C -0.902 173.844 174.600 0.243 0.000 1.117 407 S CA -0.808 57.513 58.200 0.203 0.000 1.002 407 S CB 1.330 64.623 63.200 0.156 0.000 1.092 407 S HN 0.625 nan 8.310 nan 0.000 0.542 408 I N 1.918 122.614 120.570 0.210 0.000 2.321 408 I HA 0.405 4.703 4.170 0.214 0.000 0.291 408 I C -2.457 173.720 176.117 0.101 0.000 0.998 408 I CA -2.569 58.826 61.300 0.159 0.000 1.227 408 I CB 0.379 38.525 38.000 0.244 0.000 1.368 408 I HN 0.455 nan 8.210 nan 0.000 0.466 409 P HA 0.120 nan 4.420 nan 0.000 0.264 409 P C 0.788 177.904 177.300 -0.308 0.000 1.183 409 P CA -0.027 62.849 63.100 -0.374 0.000 0.763 409 P CB 0.500 31.680 31.700 -0.867 0.000 0.807 410 R N 1.592 121.774 120.500 -0.530 0.000 2.193 410 R HA -0.098 4.371 4.340 0.214 0.000 0.229 410 R C 1.754 177.775 176.300 -0.465 0.000 1.110 410 R CA 1.807 57.274 56.100 -1.056 0.000 0.988 410 R CB -0.476 29.334 30.300 -0.817 0.000 0.871 410 R HN 0.596 nan 8.270 nan 0.000 0.458 411 S N -0.216 115.376 115.700 -0.180 0.000 2.528 411 S HA 0.018 4.617 4.470 0.214 0.000 0.219 411 S C 0.577 175.235 174.600 0.097 0.000 0.985 411 S CA -0.438 57.775 58.200 0.021 0.000 0.914 411 S CB -0.086 63.191 63.200 0.128 0.000 0.776 411 S HN 0.100 nan 8.310 nan 0.000 0.526 412 N N 4.182 122.904 118.700 0.036 0.000 2.293 412 N HA 0.103 4.972 4.740 0.214 0.000 0.253 412 N C -1.403 174.099 175.510 -0.013 0.000 1.248 412 N CA -1.266 51.816 53.050 0.053 0.000 0.845 412 N CB 0.598 39.121 38.487 0.060 0.000 1.073 412 N HN 0.201 nan 8.380 nan 0.000 0.464 413 P HA -0.144 nan 4.420 nan 0.000 0.219 413 P C -0.066 177.051 177.300 -0.305 0.000 1.146 413 P CA 1.601 64.508 63.100 -0.321 0.000 0.808 413 P CB 0.238 31.544 31.700 -0.657 0.000 0.779 414 H N -2.077 117.005 119.070 0.020 0.000 2.486 414 H HA 0.219 4.909 4.556 0.224 0.000 0.284 414 H C 0.042 175.409 175.328 0.064 0.000 1.103 414 H CA -1.285 54.782 56.048 0.031 0.000 1.089 414 H CB -0.954 28.806 29.762 -0.003 0.000 1.603 414 H HN 0.107 nan 8.280 nan 0.000 0.557 415 F N 2.665 122.648 119.950 0.056 0.000 2.590 415 F HA -0.018 4.652 4.527 0.238 0.000 0.389 415 F C 1.132 176.960 175.800 0.047 0.000 1.049 415 F CA 0.810 58.833 58.000 0.038 0.000 1.199 415 F CB 0.061 39.069 39.000 0.015 0.000 1.058 415 F HN 0.319 nan 8.300 nan 0.000 0.556 416 N N 2.956 121.298 118.700 -0.596 0.000 2.829 416 N HA -0.261 4.608 4.740 0.214 0.000 0.250 416 N C -0.199 175.215 175.510 -0.159 0.000 1.090 416 N CA 0.465 53.235 53.050 -0.467 0.000 0.781 416 N CB -0.763 37.436 38.487 -0.480 0.000 1.124 416 N HN 0.585 nan 8.380 nan 0.000 0.559 417 S N -0.594 115.060 115.700 -0.076 0.000 2.579 417 S HA 0.230 4.828 4.470 0.214 0.000 0.275 417 S C 1.650 176.211 174.600 -0.065 0.000 1.345 417 S CA 0.718 58.901 58.200 -0.028 0.000 1.031 417 S CB 1.236 64.434 63.200 -0.003 0.000 0.892 417 S HN 0.351 nan 8.310 nan 0.000 0.529 418 T N 0.109 114.629 114.554 -0.056 0.000 3.022 418 T HA 0.132 4.610 4.350 0.214 0.000 0.250 418 T C 0.745 175.405 174.700 -0.066 0.000 1.060 418 T CA 0.373 62.438 62.100 -0.059 0.000 1.013 418 T CB -0.236 68.604 68.868 -0.047 0.000 0.982 418 T HN 0.677 nan 8.240 nan 0.000 0.508 419 N N -0.389 118.261 118.700 -0.082 0.000 2.118 419 N HA 0.231 5.100 4.740 0.214 0.000 0.226 419 N C -0.121 175.304 175.510 -0.142 0.000 1.305 419 N CA -0.355 52.637 53.050 -0.097 0.000 0.890 419 N CB 0.374 38.810 38.487 -0.085 0.000 1.118 419 N HN 0.398 nan 8.380 nan 0.000 0.511 420 Q N 0.817 120.509 119.800 -0.181 0.000 2.397 420 Q HA 0.532 5.001 4.340 0.214 0.000 0.275 420 Q C -2.817 173.101 176.000 -0.136 0.000 1.090 420 Q CA -2.144 53.502 55.803 -0.261 0.000 0.809 420 Q CB 3.014 31.364 28.738 -0.647 0.000 1.362 420 Q HN 0.034 nan 8.270 nan 0.000 0.431 421 P HA 0.082 nan 4.420 nan 0.000 0.266 421 P C -2.430 174.949 177.300 0.132 0.000 1.215 421 P CA -1.091 62.061 63.100 0.086 0.000 0.763 421 P CB 0.994 32.816 31.700 0.202 0.000 0.806 422 P HA -0.124 nan 4.420 nan 0.000 0.220 422 P C 1.191 178.555 177.300 0.107 0.000 1.148 422 P CA 1.244 64.425 63.100 0.135 0.000 0.803 422 P CB 0.109 31.861 31.700 0.087 0.000 0.782 423 E N -0.729 119.515 120.200 0.073 0.000 2.219 423 E HA -0.089 4.389 4.350 0.214 0.000 0.198 423 E C 0.415 176.963 176.600 -0.087 0.000 0.998 423 E CA 0.606 56.941 56.400 -0.108 0.000 0.818 423 E CB -0.745 28.738 29.700 -0.363 0.000 0.741 423 E HN 0.074 nan 8.360 nan 0.000 0.477 424 V N 1.808 121.760 119.914 0.064 0.000 2.427 424 V HA -0.001 4.247 4.120 0.214 0.000 0.268 424 V C 0.385 176.535 176.094 0.094 0.000 1.046 424 V CA 0.153 62.515 62.300 0.103 0.000 0.970 424 V CB 0.667 32.598 31.823 0.180 0.000 1.001 424 V HN 0.123 nan 8.190 nan 0.000 0.476 425 F N 3.967 123.876 119.950 -0.067 0.000 2.374 425 F HA 0.589 5.224 4.527 0.179 0.000 0.291 425 F C 1.025 176.784 175.800 -0.068 0.000 1.084 425 F CA 0.788 58.717 58.000 -0.117 0.000 1.413 425 F CB 0.427 39.327 39.000 -0.166 0.000 1.099 425 F HN 0.542 nan 8.300 nan 0.000 0.534 426 A N -0.807 122.116 122.820 0.171 0.000 2.593 426 A HA 0.596 5.044 4.320 0.214 0.000 0.290 426 A C -1.552 176.143 177.584 0.185 0.000 1.126 426 A CA -0.440 51.676 52.037 0.131 0.000 0.695 426 A CB 0.841 19.920 19.000 0.132 0.000 1.290 426 A HN 0.402 nan 8.150 nan 0.000 0.414 427 H N -1.829 117.246 119.070 0.009 0.000 2.949 427 H HA 0.774 5.457 4.556 0.211 0.000 0.356 427 H C 0.289 175.590 175.328 -0.045 0.000 1.212 427 H CA -0.478 55.568 56.048 -0.003 0.000 1.136 427 H CB 1.436 31.205 29.762 0.012 0.000 1.869 427 H HN 2.040 nan 8.280 nan 0.000 0.556 428 G N 0.233 108.954 108.800 -0.132 0.000 2.367 428 G HA2 -0.142 3.946 3.960 0.214 0.000 0.181 428 G HA3 -0.142 3.946 3.960 0.214 0.000 0.181 428 G C -0.122 174.525 174.900 -0.421 0.000 1.000 428 G CA -0.111 44.818 45.100 -0.285 0.000 0.693 428 G HN 0.537 nan 8.290 nan 0.000 0.480 429 L N 1.904 122.966 121.223 -0.267 0.000 2.416 429 L HA 0.438 4.907 4.340 0.214 0.000 0.272 429 L C 1.649 178.328 176.870 -0.319 0.000 1.161 429 L CA -0.692 53.996 54.840 -0.254 0.000 0.845 429 L CB 0.585 42.594 42.059 -0.085 0.000 1.119 429 L HN 0.142 nan 8.230 nan 0.000 0.464 430 H N 1.136 120.195 119.070 -0.019 0.000 2.320 430 H HA 0.123 4.809 4.556 0.217 0.000 0.318 430 H C -0.150 175.088 175.328 -0.149 0.000 1.098 430 H CA 0.294 56.319 56.048 -0.038 0.000 1.569 430 H CB 0.483 30.206 29.762 -0.065 0.000 1.506 430 H HN 0.521 nan 8.280 nan 0.000 0.632 431 D N 1.762 122.075 120.400 -0.144 0.000 2.552 431 D HA 0.194 4.963 4.640 0.214 0.000 0.285 431 D C -2.766 173.485 176.300 -0.082 0.000 1.206 431 D CA -1.916 51.931 54.000 -0.255 0.000 0.826 431 D CB 1.059 41.434 40.800 -0.708 0.000 1.179 431 D HN 0.040 nan 8.370 nan 0.000 0.508 432 P HA 0.344 nan 4.420 nan 0.000 0.280 432 P C 0.512 177.847 177.300 0.059 0.000 1.244 432 P CA -0.211 62.904 63.100 0.024 0.000 0.784 432 P CB 1.627 33.344 31.700 0.028 0.000 0.913 433 G N 2.718 111.571 108.800 0.088 0.000 2.543 433 G HA2 0.229 4.317 3.960 0.214 0.000 0.290 433 G HA3 0.229 4.317 3.960 0.214 0.000 0.290 433 G C -0.282 174.708 174.900 0.149 0.000 1.310 433 G CA -0.846 44.332 45.100 0.130 0.000 1.025 433 G HN 0.548 nan 8.290 nan 0.000 0.502 434 R N -1.247 119.368 120.500 0.192 0.000 2.523 434 R HA 0.027 4.495 4.340 0.214 0.000 0.281 434 R C -0.695 175.681 176.300 0.127 0.000 0.969 434 R CA 0.245 56.454 56.100 0.182 0.000 1.093 434 R CB -0.406 30.069 30.300 0.292 0.000 0.917 434 R HN 0.385 nan 8.270 nan 0.000 0.408 435 c N 3.665 122.318 118.600 0.088 0.000 2.355 435 c HA 0.500 5.198 4.570 0.214 0.000 0.332 435 c C 0.503 174.608 174.090 0.025 0.000 1.255 435 c CA -0.972 55.397 56.329 0.067 0.000 1.792 435 c CB 0.949 43.492 42.510 0.055 0.000 2.300 435 c HN 0.854 nan 8.230 nan 0.000 0.515 436 A N 2.694 125.519 122.820 0.009 0.000 2.450 436 A HA 0.515 4.963 4.320 0.214 0.000 0.255 436 A C -0.220 177.402 177.584 0.063 0.000 1.096 436 A CA -0.021 52.028 52.037 0.020 0.000 0.778 436 A CB 0.078 19.110 19.000 0.054 0.000 1.031 436 A HN 0.850 nan 8.150 nan 0.000 0.494 437 V N 3.840 123.771 119.914 0.030 0.000 2.293 437 V HA 0.194 4.443 4.120 0.214 0.000 0.275 437 V C -0.286 175.806 176.094 -0.003 0.000 1.021 437 V CA -0.749 61.544 62.300 -0.013 0.000 0.815 437 V CB 1.045 32.833 31.823 -0.058 0.000 1.025 437 V HN 0.889 nan 8.190 nan 0.000 0.448 438 D N 4.459 124.882 120.400 0.038 0.000 2.336 438 D HA 0.231 5.000 4.640 0.214 0.000 0.249 438 D C 1.188 177.461 176.300 -0.044 0.000 1.213 438 D CA -0.308 53.698 54.000 0.011 0.000 0.870 438 D CB 1.111 41.981 40.800 0.117 0.000 1.076 438 D HN 0.298 nan 8.370 nan 0.000 0.483 439 R N 2.651 123.096 120.500 -0.092 0.000 2.100 439 R HA -0.037 4.432 4.340 0.214 0.000 0.220 439 R C 0.260 176.301 176.300 -0.433 0.000 1.091 439 R CA 0.790 56.705 56.100 -0.309 0.000 0.986 439 R CB -0.279 29.729 30.300 -0.486 0.000 0.888 439 R HN 0.554 nan 8.270 nan 0.000 0.444 440 H N -0.149 118.906 119.070 -0.025 0.000 2.551 440 H HA 0.348 5.038 4.556 0.224 0.000 0.238 440 H C -2.360 172.962 175.328 -0.010 0.000 1.345 440 H CA -2.306 53.737 56.048 -0.008 0.000 1.105 440 H CB -0.163 29.600 29.762 0.002 0.000 1.805 440 H HN -0.042 nan 8.280 nan 0.000 0.553 441 P HA -0.118 nan 4.420 nan 0.000 0.269 441 P C 1.357 178.695 177.300 0.065 0.000 1.185 441 P CA 0.530 63.683 63.100 0.088 0.000 0.769 441 P CB 0.996 32.762 31.700 0.109 0.000 0.809 442 T N -0.307 114.269 114.554 0.037 0.000 2.684 442 T HA -0.144 4.335 4.350 0.214 0.000 0.267 442 T C 0.613 175.323 174.700 0.017 0.000 1.036 442 T CA 1.376 63.475 62.100 -0.001 0.000 1.148 442 T CB -0.607 68.217 68.868 -0.073 0.000 0.863 442 T HN 0.509 nan 8.240 nan 0.000 0.436 443 D N 1.004 121.426 120.400 0.038 0.000 2.371 443 D HA 0.064 4.832 4.640 0.214 0.000 0.256 443 D C 1.367 177.702 176.300 0.058 0.000 1.193 443 D CA -0.399 53.631 54.000 0.050 0.000 0.881 443 D CB 0.515 41.362 40.800 0.078 0.000 1.143 443 D HN 0.402 nan 8.370 nan 0.000 0.473 444 I N 0.973 121.572 120.570 0.048 0.000 3.001 444 I HA -0.084 4.214 4.170 0.214 0.000 0.268 444 I C 0.852 177.000 176.117 0.051 0.000 1.267 444 I CA 0.423 61.752 61.300 0.049 0.000 1.472 444 I CB -0.278 37.746 38.000 0.040 0.000 1.089 444 I HN 0.072 nan 8.210 nan 0.000 0.468 445 N N 1.751 120.484 118.700 0.055 0.000 2.449 445 N HA 0.263 5.131 4.740 0.214 0.000 0.191 445 N C -0.017 175.537 175.510 0.074 0.000 1.161 445 N CA 0.543 53.628 53.050 0.058 0.000 0.863 445 N CB 0.273 38.792 38.487 0.054 0.000 0.980 445 N HN 0.458 nan 8.380 nan 0.000 0.458 446 I N 0.600 121.219 120.570 0.080 0.000 2.468 446 I HA 0.187 4.485 4.170 0.214 0.000 0.285 446 I C 0.288 176.451 176.117 0.077 0.000 1.039 446 I CA -0.621 60.736 61.300 0.095 0.000 1.074 446 I CB 1.926 39.993 38.000 0.112 0.000 1.228 446 I HN -0.277 nan 8.210 nan 0.000 0.436 447 N N 4.127 122.874 118.700 0.079 0.000 2.106 447 N HA 0.008 4.877 4.740 0.214 0.000 0.188 447 N C -0.096 175.419 175.510 0.009 0.000 1.029 447 N CA 1.228 54.307 53.050 0.048 0.000 0.848 447 N CB 0.045 38.573 38.487 0.068 0.000 1.007 447 N HN 0.452 nan 8.380 nan 0.000 0.423 448 L N -1.727 119.503 121.223 0.013 0.000 2.518 448 L HA 0.539 5.008 4.340 0.214 0.000 0.257 448 L C -1.493 175.377 176.870 -0.001 0.000 0.980 448 L CA -0.283 54.533 54.840 -0.041 0.000 0.837 448 L CB 2.273 44.259 42.059 -0.121 0.000 1.410 448 L HN -0.187 nan 8.230 nan 0.000 0.410 449 T N 4.674 119.235 114.554 0.012 0.000 2.937 449 T HA 0.635 5.113 4.350 0.214 0.000 0.297 449 T C -0.733 173.991 174.700 0.039 0.000 0.991 449 T CA -0.083 62.057 62.100 0.066 0.000 0.990 449 T CB 0.846 69.839 68.868 0.208 0.000 0.991 449 T HN 0.481 nan 8.240 nan 0.000 0.440 450 I N 3.796 124.354 120.570 -0.019 0.000 2.354 450 I HA 0.514 4.812 4.170 0.214 0.000 0.292 450 I C -0.610 175.524 176.117 0.028 0.000 0.989 450 I CA -0.721 60.566 61.300 -0.022 0.000 1.188 450 I CB 1.468 39.408 38.000 -0.101 0.000 1.342 450 I HN 0.314 nan 8.210 nan 0.000 0.457 451 L N 6.438 127.718 121.223 0.095 0.000 2.381 451 L HA 0.606 5.075 4.340 0.214 0.000 0.274 451 L C -1.234 175.760 176.870 0.208 0.000 0.988 451 L CA -0.264 54.658 54.840 0.136 0.000 0.824 451 L CB 1.614 43.790 42.059 0.196 0.000 1.263 451 L HN 0.697 nan 8.230 nan 0.000 0.410 452 c N 1.329 120.031 118.600 0.169 0.000 2.634 452 c HA 0.624 5.322 4.570 0.214 0.000 0.313 452 c C 0.387 174.577 174.090 0.167 0.000 1.198 452 c CA -0.906 55.533 56.329 0.183 0.000 1.605 452 c CB 1.804 44.361 42.510 0.079 0.000 2.196 452 c HN 0.840 nan 8.230 nan 0.000 0.486 453 S N 1.240 117.073 115.700 0.220 0.000 2.592 453 S HA 0.654 5.252 4.470 0.214 0.000 0.271 453 S C -0.988 173.636 174.600 0.039 0.000 1.326 453 S CA -0.047 58.197 58.200 0.074 0.000 1.024 453 S CB 1.068 64.347 63.200 0.132 0.000 0.921 453 S HN 0.826 nan 8.310 nan 0.000 0.527 454 D N -0.554 119.843 120.400 -0.004 0.000 2.623 454 D HA 0.490 5.259 4.640 0.214 0.000 0.241 454 D C -0.803 175.491 176.300 -0.010 0.000 1.241 454 D CA -0.361 53.636 54.000 -0.006 0.000 0.788 454 D CB 2.268 43.061 40.800 -0.010 0.000 1.413 454 D HN 0.538 nan 8.370 nan 0.000 0.429 463 A N 2.295 125.044 122.820 -0.118 0.000 2.410 463 A HA 0.772 5.221 4.320 0.214 0.000 0.289 463 A C -0.632 176.896 177.584 -0.094 0.000 1.200 463 A CA -0.475 51.471 52.037 -0.153 0.000 0.751 463 A CB 0.719 19.573 19.000 -0.243 0.000 1.161 463 A HN 0.200 nan 8.150 nan 0.000 0.459 464 R N 2.425 122.874 120.500 -0.086 0.000 2.229 464 R HA 0.401 4.869 4.340 0.214 0.000 0.332 464 R C -0.685 175.539 176.300 -0.125 0.000 0.989 464 R CA -0.288 55.742 56.100 -0.118 0.000 0.842 464 R CB 1.401 31.644 30.300 -0.095 0.000 1.119 464 R HN 0.816 nan 8.270 nan 0.000 0.456 465 I N 2.967 123.392 120.570 -0.241 0.000 2.677 465 I HA 0.349 4.647 4.170 0.214 0.000 0.305 465 I C -0.971 175.045 176.117 -0.168 0.000 0.988 465 I CA -0.991 60.159 61.300 -0.250 0.000 1.260 465 I CB 1.217 38.900 38.000 -0.528 0.000 1.410 465 I HN 0.338 nan 8.210 nan 0.000 0.523 466 L N 5.620 126.784 121.223 -0.098 0.000 2.505 466 L HA 0.408 4.877 4.340 0.214 0.000 0.266 466 L C -1.578 175.292 176.870 -0.000 0.000 0.954 466 L CA -0.056 54.761 54.840 -0.039 0.000 0.852 466 L CB 1.879 43.931 42.059 -0.012 0.000 1.282 466 L HN 0.565 nan 8.230 nan 0.000 0.403 467 Q N 6.254 126.080 119.800 0.042 0.000 2.394 467 Q HA 0.487 4.956 4.340 0.214 0.000 0.261 467 Q C -0.981 175.115 176.000 0.159 0.000 1.023 467 Q CA -0.856 54.999 55.803 0.086 0.000 0.720 467 Q CB 2.121 30.910 28.738 0.085 0.000 1.241 467 Q HN 0.455 nan 8.270 nan 0.000 0.483 468 I N 3.913 124.569 120.570 0.144 0.000 2.436 468 I HA 0.075 4.373 4.170 0.214 0.000 0.289 468 I C 0.688 176.959 176.117 0.257 0.000 1.083 468 I CA 0.055 61.495 61.300 0.233 0.000 1.372 468 I CB -0.485 37.581 38.000 0.109 0.000 1.408 468 I HN 0.508 nan 8.210 nan 0.000 0.516 475 E N 0.648 120.864 120.200 0.027 0.000 2.474 475 E HA 0.231 4.710 4.350 0.214 0.000 0.215 475 E C -0.342 176.235 176.600 -0.039 0.000 0.867 475 E CA 0.484 56.884 56.400 -0.001 0.000 1.135 475 E CB 0.906 30.612 29.700 0.010 0.000 1.147 475 E HN 0.436 nan 8.360 nan 0.000 0.534 476 S N -0.594 115.084 115.700 -0.036 0.000 2.599 476 S HA 0.504 5.103 4.470 0.214 0.000 0.294 476 S C -0.311 174.233 174.600 -0.094 0.000 1.094 476 S CA -1.008 57.160 58.200 -0.054 0.000 0.931 476 S CB 1.811 65.023 63.200 0.021 0.000 1.093 476 S HN -0.034 nan 8.310 nan 0.000 0.488 477 E N 2.530 122.651 120.200 -0.132 0.000 2.415 477 E HA 0.190 4.669 4.350 0.214 0.000 0.263 477 E C -1.992 174.575 176.600 -0.055 0.000 0.995 477 E CA -1.125 55.175 56.400 -0.167 0.000 0.915 477 E CB 0.082 29.782 29.700 -0.000 0.000 0.951 477 E HN 0.429 nan 8.360 nan 0.000 0.449 478 P HA 0.007 nan 4.420 nan 0.000 0.274 478 P C -1.034 176.249 177.300 -0.028 0.000 1.231 478 P CA -0.410 62.702 63.100 0.020 0.000 0.790 478 P CB 0.917 32.669 31.700 0.087 0.000 0.951 479 S N 1.837 117.517 115.700 -0.034 0.000 2.462 479 S HA 0.401 4.999 4.470 0.214 0.000 0.294 479 S C 0.353 174.889 174.600 -0.106 0.000 1.144 479 S CA -0.996 57.142 58.200 -0.104 0.000 1.088 479 S CB 0.413 63.553 63.200 -0.100 0.000 1.009 479 S HN 0.312 nan 8.310 nan 0.000 0.484 480 L N 3.007 124.146 121.223 -0.141 0.000 2.584 480 L HA 0.095 4.564 4.340 0.214 0.000 0.272 480 L C -0.281 176.491 176.870 -0.163 0.000 1.195 480 L CA -0.031 54.726 54.840 -0.138 0.000 0.920 480 L CB -0.174 41.798 42.059 -0.144 0.000 1.173 480 L HN 0.559 nan 8.230 nan 0.000 0.489 481 L N 3.605 124.708 121.223 -0.200 0.000 2.326 481 L HA 0.257 4.725 4.340 0.214 0.000 0.278 481 L C 0.302 176.993 176.870 -0.298 0.000 1.092 481 L CA -0.469 54.220 54.840 -0.252 0.000 0.810 481 L CB 1.126 42.993 42.059 -0.320 0.000 1.153 481 L HN 0.513 nan 8.230 nan 0.000 0.439 482 E N 2.606 122.665 120.200 -0.236 0.000 2.283 482 E HA 0.214 4.693 4.350 0.214 0.000 0.278 482 E C -1.255 175.210 176.600 -0.225 0.000 1.027 482 E CA -0.225 56.059 56.400 -0.192 0.000 0.843 482 E CB 0.747 30.381 29.700 -0.109 0.000 1.062 482 E HN 0.209 nan 8.360 nan 0.000 0.401 483 F N 4.251 124.062 119.950 -0.231 0.000 2.421 483 F HA 0.257 4.913 4.527 0.216 0.000 0.358 483 F C 0.052 175.733 175.800 -0.198 0.000 1.115 483 F CA -0.369 57.469 58.000 -0.270 0.000 1.160 483 F CB 0.733 39.530 39.000 -0.339 0.000 1.123 483 F HN 0.468 nan 8.300 nan 0.000 0.508 484 K N 5.585 126.045 120.400 0.100 0.000 2.621 484 K HA 0.628 5.077 4.320 0.214 0.000 0.233 484 K C -2.883 173.725 176.600 0.013 0.000 0.972 484 K CA -1.294 55.003 56.287 0.017 0.000 0.988 484 K CB 1.133 33.625 32.500 -0.013 0.000 1.187 484 K HN 0.313 nan 8.250 nan 0.000 0.471 491 L N 0.196 121.438 121.223 0.031 0.000 2.461 491 L HA 0.206 4.674 4.340 0.214 0.000 0.272 491 L C 1.702 178.642 176.870 0.117 0.000 1.197 491 L CA -0.261 54.622 54.840 0.072 0.000 0.836 491 L CB 1.242 43.347 42.059 0.076 0.000 1.105 491 L HN -0.072 nan 8.230 nan 0.000 0.477 492 V N 1.417 121.434 119.914 0.172 0.000 2.825 492 V HA 0.301 4.550 4.120 0.214 0.000 0.246 492 V C 0.915 177.203 176.094 0.323 0.000 1.068 492 V CA 1.163 63.588 62.300 0.208 0.000 1.088 492 V CB 0.138 32.062 31.823 0.168 0.000 0.733 492 V HN 1.054 nan 8.190 nan 0.000 0.468 493 G N -1.596 107.447 108.800 0.404 0.000 2.345 493 G HA2 0.497 4.586 3.960 0.214 0.000 0.285 493 G HA3 0.497 4.586 3.960 0.214 0.000 0.285 493 G C -0.619 174.301 174.900 0.033 0.000 1.297 493 G CA 0.043 45.342 45.100 0.332 0.000 0.875 493 G HN 0.620 nan 8.290 nan 0.000 0.506 494 G N -1.679 106.843 108.800 -0.462 0.000 2.827 494 G HA2 1.050 5.138 3.960 0.214 0.000 0.296 494 G HA3 1.050 5.138 3.960 0.214 0.000 0.296 494 G C -1.215 173.209 174.900 -0.794 0.000 1.362 494 G CA 0.092 44.442 45.100 -1.249 0.000 0.809 494 G HN 1.844 nan 8.290 nan 0.000 0.522 495 F N -2.207 117.318 119.950 -0.709 0.000 2.713 495 F HA 0.745 5.399 4.527 0.212 0.000 0.311 495 F C -1.119 174.521 175.800 -0.267 0.000 1.141 495 F CA -1.456 56.315 58.000 -0.382 0.000 0.939 495 F CB 1.431 40.242 39.000 -0.315 0.000 1.325 495 F HN 0.422 nan 8.300 nan 0.000 0.453 496 V N 1.717 121.685 119.914 0.091 0.000 2.483 496 V HA 0.280 4.528 4.120 0.214 0.000 0.295 496 V C -1.237 174.926 176.094 0.115 0.000 1.035 496 V CA -0.725 61.529 62.300 -0.076 0.000 0.896 496 V CB 1.417 33.093 31.823 -0.245 0.000 0.986 496 V HN 0.777 nan 8.190 nan 0.000 0.447 497 Y N 5.430 125.703 120.300 -0.045 0.000 2.404 497 Y HA 0.468 5.147 4.550 0.215 0.000 0.344 497 Y C 0.897 176.716 175.900 -0.134 0.000 0.970 497 Y CA -0.434 57.662 58.100 -0.007 0.000 1.180 497 Y CB 0.554 39.036 38.460 0.036 0.000 1.138 497 Y HN 0.557 nan 8.280 nan 0.000 0.510 498 R N 4.631 124.810 120.500 -0.535 0.000 2.776 498 R HA 0.265 4.733 4.340 0.214 0.000 0.391 498 R C 0.554 176.605 176.300 -0.415 0.000 1.116 498 R CA -0.080 55.789 56.100 -0.385 0.000 1.056 498 R CB 0.685 30.869 30.300 -0.193 0.000 1.369 498 R HN 0.855 nan 8.270 nan 0.000 0.590 499 G N -0.378 107.752 108.800 -1.117 0.000 2.485 499 G HA2 0.065 4.153 3.960 0.214 0.000 0.260 499 G HA3 0.065 4.153 3.960 0.214 0.000 0.260 499 G C 0.487 175.254 174.900 -0.222 0.000 1.459 499 G CA -0.072 44.626 45.100 -0.671 0.000 1.060 499 G HN 0.309 nan 8.290 nan 0.000 0.546 500 c N -3.136 115.449 118.600 -0.025 0.000 3.264 500 c HA 0.267 4.966 4.570 0.214 0.000 0.555 500 c C 2.240 176.381 174.090 0.085 0.000 1.349 500 c CA 0.668 57.002 56.329 0.008 0.000 2.522 500 c CB -0.598 41.890 42.510 -0.036 0.000 3.588 500 c HN 0.714 nan 8.230 nan 0.000 0.547 501 Q N 1.127 121.008 119.800 0.135 0.000 2.096 501 Q HA -0.094 4.374 4.340 0.214 0.000 0.204 501 Q C 0.873 176.955 176.000 0.136 0.000 0.982 501 Q CA 1.592 57.463 55.803 0.113 0.000 0.850 501 Q CB -0.310 28.489 28.738 0.102 0.000 0.901 501 Q HN 0.582 nan 8.270 nan 0.000 0.422 502 S N 0.153 116.003 115.700 0.251 0.000 2.422 502 S HA 0.159 4.757 4.470 0.214 0.000 0.308 502 S C 0.362 175.105 174.600 0.239 0.000 1.097 502 S CA -0.359 57.959 58.200 0.197 0.000 1.099 502 S CB 1.016 64.289 63.200 0.122 0.000 0.976 502 S HN 0.236 nan 8.310 nan 0.000 0.471 503 E N 3.251 123.530 120.200 0.131 0.000 2.107 503 E HA -0.113 4.365 4.350 0.214 0.000 0.191 503 E C 2.171 178.862 176.600 0.153 0.000 0.982 503 E CA 0.708 57.172 56.400 0.107 0.000 0.809 503 E CB 0.090 29.811 29.700 0.035 0.000 0.756 503 E HN 0.760 nan 8.360 nan 0.000 0.459 504 R N 0.415 120.994 120.500 0.133 0.000 2.153 504 R HA -0.040 4.429 4.340 0.214 0.000 0.218 504 R C 2.027 178.432 176.300 0.176 0.000 1.072 504 R CA 0.720 56.901 56.100 0.134 0.000 0.990 504 R CB -0.267 30.087 30.300 0.090 0.000 0.889 504 R HN 0.085 nan 8.270 nan 0.000 0.452 505 L N 0.491 121.825 121.223 0.185 0.000 2.418 505 L HA 0.071 4.539 4.340 0.214 0.000 0.218 505 L C 0.222 177.227 176.870 0.225 0.000 1.125 505 L CA 0.371 55.245 54.840 0.056 0.000 0.835 505 L CB -0.542 41.282 42.059 -0.392 0.000 0.953 505 L HN 0.155 nan 8.230 nan 0.000 0.454 506 Y N 0.902 121.366 120.300 0.273 0.000 2.852 506 Y HA 0.287 4.965 4.550 0.214 0.000 0.343 506 Y C 1.435 177.397 175.900 0.103 0.000 1.280 506 Y CA 0.836 59.094 58.100 0.264 0.000 1.604 506 Y CB -0.184 38.355 38.460 0.132 0.000 1.216 506 Y HN 0.335 nan 8.280 nan 0.000 0.541 507 G N 3.033 111.526 108.800 -0.511 0.000 2.175 507 G HA2 -0.259 3.829 3.960 0.214 0.000 0.244 507 G HA3 -0.259 3.829 3.960 0.214 0.000 0.244 507 G C 0.161 174.875 174.900 -0.310 0.000 0.982 507 G CA 0.109 44.908 45.100 -0.502 0.000 0.641 507 G HN 0.736 nan 8.290 nan 0.000 0.527 508 S N 0.302 115.910 115.700 -0.152 0.000 2.548 508 S HA 0.546 5.145 4.470 0.214 0.000 0.277 508 S C -0.204 174.298 174.600 -0.163 0.000 1.315 508 S CA -0.245 57.902 58.200 -0.088 0.000 1.050 508 S CB 0.510 63.689 63.200 -0.036 0.000 0.918 508 S HN 0.294 nan 8.310 nan 0.000 0.497 509 Y N 1.479 121.771 120.300 -0.014 0.000 2.404 509 Y HA 0.366 5.042 4.550 0.209 0.000 0.344 509 Y C 0.178 175.958 175.900 -0.199 0.000 0.995 509 Y CA -0.578 57.475 58.100 -0.078 0.000 1.201 509 Y CB 0.340 38.882 38.460 0.137 0.000 1.151 509 Y HN 0.247 nan 8.280 nan 0.000 0.517 510 V N 5.720 125.341 119.914 -0.487 0.000 2.417 510 V HA 0.381 4.630 4.120 0.214 0.000 0.291 510 V C -0.570 174.997 176.094 -0.879 0.000 1.024 510 V CA -0.960 60.968 62.300 -0.620 0.000 0.861 510 V CB 0.721 31.989 31.823 -0.925 0.000 0.985 510 V HN 0.461 nan 8.190 nan 0.000 0.436 511 F N 2.209 121.987 119.950 -0.288 0.000 2.522 511 F HA 0.833 5.488 4.527 0.212 0.000 0.324 511 F C 0.710 176.433 175.800 -0.128 0.000 1.077 511 F CA -0.540 57.328 58.000 -0.220 0.000 0.944 511 F CB 2.330 41.245 39.000 -0.142 0.000 1.175 511 F HN 0.548 nan 8.300 nan 0.000 0.468 512 G N 1.279 110.098 108.800 0.033 0.000 2.617 512 G HA2 0.529 4.618 3.960 0.214 0.000 0.306 512 G HA3 0.529 4.618 3.960 0.214 0.000 0.306 512 G C -1.827 172.987 174.900 -0.145 0.000 1.360 512 G CA -0.739 44.094 45.100 -0.445 0.000 0.983 512 G HN 0.539 nan 8.290 nan 0.000 0.496 513 D N -0.079 120.181 120.400 -0.233 0.000 2.437 513 D HA 0.180 4.948 4.640 0.214 0.000 0.259 513 D C 1.598 177.867 176.300 -0.051 0.000 1.118 513 D CA -0.984 52.974 54.000 -0.069 0.000 1.017 513 D CB 1.107 41.880 40.800 -0.045 0.000 1.120 513 D HN 0.538 nan 8.370 nan 0.000 0.541 514 R N 0.122 120.638 120.500 0.027 0.000 2.159 514 R HA -0.098 4.370 4.340 0.214 0.000 0.237 514 R C 0.525 176.880 176.300 0.093 0.000 1.131 514 R CA 0.994 57.143 56.100 0.082 0.000 0.982 514 R CB -0.618 29.765 30.300 0.137 0.000 0.868 514 R HN 0.286 nan 8.270 nan 0.000 0.453 515 N N 0.353 119.081 118.700 0.047 0.000 2.398 515 N HA 0.043 4.912 4.740 0.214 0.000 0.188 515 N C 0.559 176.158 175.510 0.148 0.000 1.122 515 N CA 1.049 54.120 53.050 0.034 0.000 0.866 515 N CB 1.133 39.620 38.487 0.000 0.000 0.970 515 N HN 0.609 nan 8.380 nan 0.000 0.462 516 G N 0.979 109.859 108.800 0.134 0.000 2.130 516 G HA2 -0.211 3.878 3.960 0.214 0.000 0.216 516 G HA3 -0.211 3.878 3.960 0.214 0.000 0.216 516 G C -0.377 174.611 174.900 0.146 0.000 0.999 516 G CA -0.577 44.682 45.100 0.264 0.000 0.686 516 G HN 0.248 nan 8.290 nan 0.000 0.515 517 N N 0.246 118.911 118.700 -0.059 0.000 2.422 517 N HA 0.569 5.438 4.740 0.214 0.000 0.264 517 N C -0.433 174.963 175.510 -0.190 0.000 1.063 517 N CA 0.287 53.331 53.050 -0.011 0.000 0.959 517 N CB 0.693 39.175 38.487 -0.008 0.000 1.087 517 N HN 0.159 nan 8.380 nan 0.000 0.483 518 F N 1.613 121.607 119.950 0.072 0.000 2.483 518 F HA 0.559 5.214 4.527 0.213 0.000 0.329 518 F C 0.375 176.190 175.800 0.026 0.000 1.064 518 F CA -1.079 56.951 58.000 0.050 0.000 0.986 518 F CB 1.239 40.253 39.000 0.024 0.000 1.218 518 F HN 0.256 nan 8.300 nan 0.000 0.484 519 L N -1.094 120.244 121.223 0.192 0.000 2.469 519 L HA 0.793 5.261 4.340 0.214 0.000 0.256 519 L C -0.932 175.998 176.870 0.100 0.000 1.006 519 L CA -0.467 54.438 54.840 0.108 0.000 0.832 519 L CB 1.882 43.971 42.059 0.049 0.000 1.421 519 L HN 0.390 nan 8.230 nan 0.000 0.410 520 T N 2.041 116.633 114.554 0.064 0.000 2.823 520 T HA 0.778 5.257 4.350 0.214 0.000 0.279 520 T C -0.737 174.008 174.700 0.074 0.000 0.998 520 T CA -0.295 61.843 62.100 0.065 0.000 0.994 520 T CB 0.955 69.845 68.868 0.037 0.000 0.960 520 T HN 0.574 nan 8.240 nan 0.000 0.448 521 L N 3.490 124.802 121.223 0.147 0.000 2.346 521 L HA 0.644 5.112 4.340 0.214 0.000 0.276 521 L C -0.178 176.867 176.870 0.292 0.000 1.006 521 L CA -0.649 54.262 54.840 0.119 0.000 0.817 521 L CB 1.907 43.952 42.059 -0.024 0.000 1.272 521 L HN 0.512 nan 8.230 nan 0.000 0.421 522 Q N 1.974 121.925 119.800 0.252 0.000 2.353 522 Q HA 0.328 4.796 4.340 0.214 0.000 0.275 522 Q C -1.421 174.553 176.000 -0.043 0.000 1.029 522 Q CA -0.650 55.239 55.803 0.143 0.000 0.848 522 Q CB 3.436 32.215 28.738 0.067 0.000 1.390 522 Q HN 0.521 nan 8.270 nan 0.000 0.401 530 W N 1.778 123.117 121.300 0.065 0.000 2.936 530 W HA 0.697 5.481 4.660 0.207 0.000 0.338 530 W C -0.092 176.410 176.519 -0.028 0.000 1.121 530 W CA -0.578 56.785 57.345 0.030 0.000 1.209 530 W CB 1.285 30.773 29.460 0.046 0.000 1.420 530 W HN 0.578 nan 8.180 nan 0.000 0.516 531 Q N 0.300 120.210 119.800 0.183 0.000 2.456 531 Q HA 0.624 5.092 4.340 0.214 0.000 0.284 531 Q C -1.354 174.650 176.000 0.007 0.000 1.061 531 Q CA -1.137 54.703 55.803 0.060 0.000 0.799 531 Q CB 3.295 32.062 28.738 0.049 0.000 1.445 531 Q HN 0.498 nan 8.270 nan 0.000 0.411 532 E N 1.836 122.013 120.200 -0.038 0.000 2.191 532 E HA 0.352 4.830 4.350 0.214 0.000 0.263 532 E C -1.495 175.091 176.600 -0.023 0.000 0.881 532 E CA -0.527 55.838 56.400 -0.058 0.000 0.757 532 E CB 1.417 31.040 29.700 -0.129 0.000 1.147 532 E HN 0.663 nan 8.360 nan 0.000 0.414 533 K N 2.708 123.108 120.400 0.000 0.000 2.433 533 K HA 0.686 5.135 4.320 0.214 0.000 0.252 533 K C -2.882 173.734 176.600 0.027 0.000 1.015 533 K CA -2.258 54.038 56.287 0.014 0.000 0.860 533 K CB 1.717 34.232 32.500 0.025 0.000 1.359 533 K HN 0.132 nan 8.250 nan 0.000 0.452 534 P HA 0.218 nan 4.420 nan 0.000 0.277 534 P C -1.164 176.184 177.300 0.079 0.000 1.240 534 P CA -0.639 62.494 63.100 0.055 0.000 0.798 534 P CB 0.644 32.371 31.700 0.044 0.000 0.979 535 L N 2.545 123.833 121.223 0.109 0.000 2.316 535 L HA 0.405 4.874 4.340 0.214 0.000 0.280 535 L C -0.388 176.574 176.870 0.154 0.000 1.006 535 L CA -0.862 54.046 54.840 0.114 0.000 0.836 535 L CB 0.488 42.573 42.059 0.043 0.000 1.221 535 L HN 0.467 nan 8.230 nan 0.000 0.418 536 c N 6.746 125.448 118.600 0.170 0.000 2.593 536 c HA 0.434 5.133 4.570 0.214 0.000 0.409 536 c C -0.210 173.992 174.090 0.188 0.000 1.304 536 c CA -0.558 55.868 56.329 0.161 0.000 2.007 536 c CB 0.208 42.792 42.510 0.123 0.000 2.614 536 c HN 0.761 nan 8.230 nan 0.000 0.585 537 L N 7.569 128.896 121.223 0.173 0.000 2.529 537 L HA 0.441 4.909 4.340 0.214 0.000 0.258 537 L C 0.547 177.519 176.870 0.171 0.000 1.032 537 L CA 0.319 55.236 54.840 0.128 0.000 0.899 537 L CB 0.488 42.548 42.059 0.002 0.000 1.174 537 L HN 1.059 nan 8.230 nan 0.000 0.458 538 G N 2.566 111.446 108.800 0.133 0.000 2.570 538 G HA2 0.523 4.611 3.960 0.214 0.000 0.276 538 G HA3 0.523 4.611 3.960 0.214 0.000 0.276 538 G C -0.168 174.785 174.900 0.087 0.000 1.346 538 G CA 0.317 45.488 45.100 0.119 0.000 1.034 538 G HN 0.625 nan 8.290 nan 0.000 0.512 539 T N -3.208 111.376 114.554 0.050 0.000 2.883 539 T HA 0.612 5.090 4.350 0.214 0.000 0.296 539 T C 0.130 174.851 174.700 0.034 0.000 1.117 539 T CA -0.511 61.610 62.100 0.035 0.000 1.006 539 T CB 1.369 70.235 68.868 -0.003 0.000 1.191 539 T HN 0.542 nan 8.240 nan 0.000 0.508 540 S N -0.066 115.671 115.700 0.061 0.000 2.572 540 S HA 0.418 5.017 4.470 0.214 0.000 0.262 540 S C 1.774 176.396 174.600 0.036 0.000 1.375 540 S CA 0.527 58.766 58.200 0.064 0.000 0.996 540 S CB -0.463 62.800 63.200 0.105 0.000 0.892 540 S HN 2.038 nan 8.310 nan 0.000 0.562 541 G N -0.474 108.345 108.800 0.031 0.000 2.299 541 G HA2 -0.190 3.899 3.960 0.214 0.000 0.237 541 G HA3 -0.190 3.899 3.960 0.214 0.000 0.237 541 G C 0.229 175.136 174.900 0.011 0.000 1.027 541 G CA 0.533 45.643 45.100 0.017 0.000 0.619 541 G HN 1.916 nan 8.290 nan 0.000 0.513 542 S N -2.271 113.437 115.700 0.013 0.000 3.165 542 S HA 0.127 4.726 4.470 0.214 0.000 0.221 542 S C 0.555 175.161 174.600 0.010 0.000 0.496 542 S CA 0.564 58.768 58.200 0.006 0.000 0.652 542 S CB -1.002 62.199 63.200 0.001 0.000 0.797 542 S HN 1.922 nan 8.310 nan 0.000 0.690 543 c N 4.945 123.551 118.600 0.010 0.000 2.427 543 c HA 0.331 5.030 4.570 0.214 0.000 0.407 543 c C 1.184 175.291 174.090 0.030 0.000 1.327 543 c CA -0.722 55.621 56.329 0.023 0.000 1.516 543 c CB -2.623 39.900 42.510 0.022 0.000 1.641 543 c HN 0.576 nan 8.230 nan 0.000 0.596 544 R N 1.432 121.945 120.500 0.021 0.000 2.594 544 R HA 0.494 4.963 4.340 0.214 0.000 0.272 544 R C 1.208 177.524 176.300 0.028 0.000 1.074 544 R CA 1.324 57.442 56.100 0.029 0.000 1.105 544 R CB 0.261 30.570 30.300 0.015 0.000 1.008 544 R HN 0.773 nan 8.270 nan 0.000 0.472 545 G N 1.039 109.875 108.800 0.059 0.000 2.693 545 G HA2 -0.277 3.812 3.960 0.214 0.000 0.226 545 G HA3 -0.277 3.812 3.960 0.214 0.000 0.226 545 G C -1.286 173.691 174.900 0.127 0.000 1.354 545 G CA 0.077 45.187 45.100 0.016 0.000 0.873 545 G HN 0.744 nan 8.290 nan 0.000 0.562 546 Y N -3.684 116.640 120.300 0.040 0.000 2.552 546 Y HA 0.663 5.341 4.550 0.214 0.000 0.337 546 Y C -0.256 175.698 175.900 0.090 0.000 1.094 546 Y CA -1.811 56.338 58.100 0.081 0.000 1.028 546 Y CB 0.574 39.085 38.460 0.085 0.000 1.321 546 Y HN 1.277 nan 8.280 nan 0.000 0.456 547 F N 3.134 123.149 119.950 0.109 0.000 2.607 547 F HA 0.461 5.118 4.527 0.215 0.000 0.374 547 F C -0.095 175.748 175.800 0.071 0.000 1.104 547 F CA 0.660 58.669 58.000 0.014 0.000 1.296 547 F CB 0.640 39.654 39.000 0.024 0.000 1.085 547 F HN 0.607 nan 8.300 nan 0.000 0.584 548 S N 4.187 119.298 115.700 -0.981 0.000 2.620 548 S HA 0.805 5.404 4.470 0.214 0.000 0.244 548 S C -0.404 173.610 174.600 -0.977 0.000 1.192 548 S CA -0.212 57.549 58.200 -0.731 0.000 1.148 548 S CB 0.839 63.831 63.200 -0.348 0.000 1.106 548 S HN 1.267 nan 8.310 nan 0.000 0.474 549 G N 1.283 109.506 108.800 -0.963 0.000 2.342 549 G HA2 0.478 4.567 3.960 0.214 0.000 0.297 549 G HA3 0.478 4.567 3.960 0.214 0.000 0.297 549 G C -2.032 172.832 174.900 -0.060 0.000 1.313 549 G CA -0.929 43.904 45.100 -0.445 0.000 0.830 549 G HN 0.625 nan 8.290 nan 0.000 0.506 550 H N 0.655 119.817 119.070 0.153 0.000 2.846 550 H HA 0.322 5.007 4.556 0.214 0.000 0.278 550 H C 0.589 176.043 175.328 0.209 0.000 1.117 550 H CA -0.424 55.722 56.048 0.163 0.000 1.406 550 H CB 0.678 30.496 29.762 0.094 0.000 1.445 550 H HN 0.172 nan 8.280 nan 0.000 0.469 551 I N 5.321 126.056 120.570 0.274 0.000 2.505 551 I HA -0.126 4.172 4.170 0.214 0.000 0.287 551 I C 1.023 177.155 176.117 0.025 0.000 1.104 551 I CA 0.574 61.931 61.300 0.095 0.000 1.387 551 I CB 0.374 38.348 38.000 -0.044 0.000 1.404 551 I HN 0.780 nan 8.210 nan 0.000 0.528 552 L N 5.789 127.006 121.223 -0.011 0.000 2.513 552 L HA 0.334 4.802 4.340 0.214 0.000 0.222 552 L C 1.054 177.870 176.870 -0.091 0.000 1.096 552 L CA 0.204 55.035 54.840 -0.015 0.000 0.857 552 L CB 0.153 42.228 42.059 0.026 0.000 1.026 552 L HN 0.870 nan 8.230 nan 0.000 0.469 553 G N -1.231 107.404 108.800 -0.275 0.000 2.333 553 G HA2 0.269 4.358 3.960 0.214 0.000 0.288 553 G HA3 0.269 4.358 3.960 0.214 0.000 0.288 553 G C -1.749 172.760 174.900 -0.653 0.000 1.286 553 G CA -0.759 44.129 45.100 -0.354 0.000 0.865 553 G HN -0.186 nan 8.290 nan 0.000 0.506 554 F N -0.612 119.424 119.950 0.142 0.000 2.664 554 F HA 0.890 5.547 4.527 0.216 0.000 0.329 554 F C 0.759 176.613 175.800 0.089 0.000 1.090 554 F CA -0.069 58.014 58.000 0.139 0.000 0.978 554 F CB 2.283 41.400 39.000 0.194 0.000 1.378 554 F HN 0.950 nan 8.300 nan 0.000 0.495 555 G N -0.183 108.785 108.800 0.281 0.000 2.692 555 G HA2 0.573 4.662 3.960 0.214 0.000 0.291 555 G HA3 0.573 4.662 3.960 0.214 0.000 0.291 555 G C -2.330 172.678 174.900 0.180 0.000 1.423 555 G CA -0.564 44.629 45.100 0.156 0.000 0.843 555 G HN 0.569 nan 8.290 nan 0.000 0.486 556 E N 0.075 120.365 120.200 0.150 0.000 2.290 556 E HA 0.378 4.857 4.350 0.214 0.000 0.274 556 E C -1.278 175.466 176.600 0.239 0.000 0.889 556 E CA -0.665 55.855 56.400 0.200 0.000 0.760 556 E CB 2.243 32.031 29.700 0.146 0.000 1.206 556 E HN 0.627 nan 8.360 nan 0.000 0.419 557 D N 1.854 122.391 120.400 0.228 0.000 2.437 557 D HA 0.058 4.827 4.640 0.214 0.000 0.259 557 D C 0.842 177.000 176.300 -0.237 0.000 1.118 557 D CA -0.424 53.631 54.000 0.092 0.000 1.017 557 D CB 0.880 41.782 40.800 0.170 0.000 1.120 557 D HN 0.511 nan 8.370 nan 0.000 0.541 558 E N -0.804 119.149 120.200 -0.413 0.000 2.160 558 E HA -0.115 4.363 4.350 0.214 0.000 0.195 558 E C 1.411 177.773 176.600 -0.397 0.000 0.991 558 E CA 1.070 57.036 56.400 -0.723 0.000 0.810 558 E CB -0.099 29.416 29.700 -0.308 0.000 0.742 558 E HN 0.510 nan 8.360 nan 0.000 0.466 559 L N -1.397 119.704 121.223 -0.203 0.000 2.592 559 L HA 0.278 4.746 4.340 0.214 0.000 0.227 559 L C 1.474 178.270 176.870 -0.123 0.000 1.127 559 L CA 0.356 55.119 54.840 -0.128 0.000 0.884 559 L CB 0.157 42.173 42.059 -0.072 0.000 1.065 559 L HN 0.380 nan 8.230 nan 0.000 0.457 560 G N -0.291 108.429 108.800 -0.133 0.000 2.176 560 G HA2 -0.215 3.874 3.960 0.214 0.000 0.253 560 G HA3 -0.215 3.874 3.960 0.214 0.000 0.253 560 G C 0.164 174.976 174.900 -0.147 0.000 0.979 560 G CA -0.209 44.804 45.100 -0.144 0.000 0.641 560 G HN 0.322 nan 8.290 nan 0.000 0.530 561 E N 0.244 120.419 120.200 -0.043 0.000 2.404 561 E HA 0.473 4.951 4.350 0.214 0.000 0.261 561 E C 0.939 177.531 176.600 -0.013 0.000 1.074 561 E CA 0.324 56.729 56.400 0.008 0.000 0.917 561 E CB 1.575 31.250 29.700 -0.040 0.000 0.965 561 E HN 1.070 nan 8.360 nan 0.000 0.433 562 V N -0.373 119.456 119.914 -0.142 0.000 2.919 562 V HA 0.702 4.951 4.120 0.214 0.000 0.316 562 V C -0.827 175.060 176.094 -0.345 0.000 1.077 562 V CA -0.903 61.276 62.300 -0.202 0.000 0.977 562 V CB 1.202 32.690 31.823 -0.558 0.000 1.039 562 V HN 0.589 nan 8.190 nan 0.000 0.441 563 Y N 0.969 121.193 120.300 -0.127 0.000 2.581 563 Y HA 0.770 5.448 4.550 0.213 0.000 0.345 563 Y C -0.312 175.635 175.900 0.078 0.000 1.036 563 Y CA -0.928 57.169 58.100 -0.005 0.000 1.042 563 Y CB 2.466 40.935 38.460 0.016 0.000 1.289 563 Y HN 0.568 nan 8.280 nan 0.000 0.471 564 I N 2.835 123.554 120.570 0.248 0.000 2.509 564 I HA 0.400 4.699 4.170 0.214 0.000 0.293 564 I C -1.137 175.068 176.117 0.145 0.000 1.020 564 I CA -0.735 60.649 61.300 0.141 0.000 1.088 564 I CB 1.904 39.934 38.000 0.050 0.000 1.267 564 I HN 0.331 nan 8.210 nan 0.000 0.430 565 L N 5.515 126.756 121.223 0.030 0.000 2.307 565 L HA 0.585 5.054 4.340 0.214 0.000 0.284 565 L C -0.037 176.894 176.870 0.100 0.000 1.023 565 L CA -0.060 54.826 54.840 0.076 0.000 0.810 565 L CB 1.668 43.741 42.059 0.024 0.000 1.231 565 L HN 0.740 nan 8.230 nan 0.000 0.423 566 S N 1.289 117.121 115.700 0.219 0.000 2.685 566 S HA 0.854 5.453 4.470 0.214 0.000 0.282 566 S C -0.831 173.933 174.600 0.274 0.000 1.159 566 S CA -0.801 57.579 58.200 0.299 0.000 0.833 566 S CB 2.153 65.660 63.200 0.511 0.000 1.151 566 S HN 0.491 nan 8.310 nan 0.000 0.485 567 S N -0.543 115.327 115.700 0.284 0.000 2.552 567 S HA 0.490 5.089 4.470 0.214 0.000 0.272 567 S C 0.464 175.202 174.600 0.230 0.000 1.150 567 S CA 0.017 58.345 58.200 0.214 0.000 0.849 567 S CB 1.207 64.495 63.200 0.147 0.000 1.113 567 S HN 1.438 nan 8.310 nan 0.000 0.458 568 S N 2.195 118.000 115.700 0.174 0.000 2.515 568 S HA 0.225 4.823 4.470 0.214 0.000 0.231 568 S C 0.561 175.308 174.600 0.245 0.000 0.987 568 S CA 0.355 58.654 58.200 0.165 0.000 0.936 568 S CB -0.316 62.942 63.200 0.097 0.000 0.766 568 S HN 0.618 nan 8.310 nan 0.000 0.528 569 K N 1.023 121.525 120.400 0.170 0.000 2.246 569 K HA 0.579 5.028 4.320 0.214 0.000 0.239 569 K C -0.369 176.149 176.600 -0.137 0.000 1.089 569 K CA -0.673 55.635 56.287 0.034 0.000 0.892 569 K CB 1.166 33.683 32.500 0.029 0.000 1.334 569 K HN 0.207 nan 8.250 nan 0.000 0.507 570 S N -0.214 115.358 115.700 -0.214 0.000 2.651 570 S HA 0.198 4.797 4.470 0.214 0.000 0.291 570 S C 1.327 175.870 174.600 -0.095 0.000 1.141 570 S CA -0.713 57.358 58.200 -0.215 0.000 1.027 570 S CB 0.985 64.047 63.200 -0.231 0.000 1.043 570 S HN 0.533 nan 8.310 nan 0.000 0.530 571 M N 1.593 121.154 119.600 -0.065 0.000 2.345 571 M HA -0.209 4.399 4.480 0.214 0.000 0.253 571 M C 2.202 178.466 176.300 -0.061 0.000 1.068 571 M CA 2.458 57.733 55.300 -0.042 0.000 1.069 571 M CB -2.506 30.081 32.600 -0.021 0.000 1.292 571 M HN 0.936 nan 8.290 nan 0.000 0.430 572 T N 0.124 114.643 114.554 -0.059 0.000 2.635 572 T HA -0.193 4.285 4.350 0.214 0.000 0.267 572 T C 1.361 176.001 174.700 -0.100 0.000 1.040 572 T CA 1.615 63.678 62.100 -0.062 0.000 1.156 572 T CB -0.172 68.672 68.868 -0.041 0.000 0.863 572 T HN 0.414 nan 8.240 nan 0.000 0.430 573 Q N 0.826 120.577 119.800 -0.081 0.000 2.217 573 Q HA 0.243 4.711 4.340 0.214 0.000 0.226 573 Q C -0.073 175.874 176.000 -0.088 0.000 0.875 573 Q CA 0.086 55.846 55.803 -0.070 0.000 0.974 573 Q CB 0.310 29.057 28.738 0.014 0.000 1.079 573 Q HN 0.175 nan 8.270 nan 0.000 0.463 574 T N 1.000 115.467 114.554 -0.145 0.000 2.739 574 T HA 0.139 4.617 4.350 0.214 0.000 0.298 574 T C 0.293 174.880 174.700 -0.189 0.000 0.929 574 T CA -0.222 61.826 62.100 -0.087 0.000 1.014 574 T CB 0.208 69.055 68.868 -0.035 0.000 0.914 574 T HN 0.345 nan 8.240 nan 0.000 0.509 575 H N 2.337 121.419 119.070 0.019 0.000 2.740 575 H HA 0.179 4.863 4.556 0.215 0.000 0.265 575 H C 0.835 176.169 175.328 0.009 0.000 0.978 575 H CA 0.020 56.074 56.048 0.010 0.000 1.198 575 H CB 0.722 30.488 29.762 0.005 0.000 1.467 575 H HN 0.366 nan 8.280 nan 0.000 0.511 576 N N 0.988 119.766 118.700 0.130 0.000 2.644 576 N HA 0.125 4.993 4.740 0.214 0.000 0.313 576 N C -0.091 175.463 175.510 0.073 0.000 1.863 576 N CA -0.160 52.941 53.050 0.084 0.000 0.918 576 N CB 0.294 38.828 38.487 0.079 0.000 1.320 576 N HN 0.163 nan 8.380 nan 0.000 0.490 577 G N 0.713 109.549 108.800 0.061 0.000 2.544 577 G HA2 0.271 4.360 3.960 0.214 0.000 0.242 577 G HA3 0.271 4.360 3.960 0.214 0.000 0.242 577 G C -0.416 174.514 174.900 0.050 0.000 1.247 577 G CA -0.166 44.975 45.100 0.069 0.000 0.840 577 G HN 0.314 nan 8.290 nan 0.000 0.578 578 K N 0.144 120.589 120.400 0.075 0.000 2.371 578 K HA 0.432 4.880 4.320 0.214 0.000 0.251 578 K C -1.329 175.255 176.600 -0.027 0.000 0.934 578 K CA -0.882 55.395 56.287 -0.016 0.000 0.798 578 K CB 2.616 35.101 32.500 -0.025 0.000 1.204 578 K HN 0.282 nan 8.250 nan 0.000 0.427 579 L N 2.871 124.015 121.223 -0.133 0.000 2.282 579 L HA 0.408 4.876 4.340 0.214 0.000 0.288 579 L C -1.665 175.114 176.870 -0.153 0.000 1.033 579 L CA -0.197 54.618 54.840 -0.041 0.000 0.807 579 L CB 0.434 42.481 42.059 -0.020 0.000 1.209 579 L HN 0.463 nan 8.230 nan 0.000 0.423 580 Y N 4.166 124.550 120.300 0.141 0.000 2.331 580 Y HA 0.410 5.088 4.550 0.214 0.000 0.334 580 Y C -0.049 175.872 175.900 0.036 0.000 0.960 580 Y CA -0.648 57.503 58.100 0.085 0.000 1.130 580 Y CB 1.591 40.072 38.460 0.035 0.000 1.164 580 Y HN 0.488 nan 8.280 nan 0.000 0.458 581 K N 4.218 124.651 120.400 0.055 0.000 2.249 581 K HA 0.440 4.889 4.320 0.214 0.000 0.280 581 K C -0.756 175.731 176.600 -0.188 0.000 1.033 581 K CA -0.216 55.863 56.287 -0.346 0.000 0.946 581 K CB 0.520 32.809 32.500 -0.353 0.000 1.005 581 K HN 0.696 nan 8.250 nan 0.000 0.469 582 I N 4.484 124.895 120.570 -0.264 0.000 2.428 582 I HA 0.183 4.482 4.170 0.214 0.000 0.289 582 I C -0.507 175.553 176.117 -0.094 0.000 1.019 582 I CA -0.775 60.434 61.300 -0.153 0.000 1.351 582 I CB 1.516 39.395 38.000 -0.203 0.000 1.412 582 I HN 0.308 nan 8.210 nan 0.000 0.513 583 V N 4.472 124.389 119.914 0.005 0.000 2.841 583 V HA 0.257 4.505 4.120 0.214 0.000 0.310 583 V C -0.765 175.388 176.094 0.099 0.000 1.090 583 V CA -0.715 61.606 62.300 0.034 0.000 0.930 583 V CB 2.385 34.208 31.823 0.001 0.000 1.014 583 V HN 0.633 nan 8.190 nan 0.000 0.425 584 D N 5.407 125.844 120.400 0.061 0.000 2.412 584 D HA 0.360 5.129 4.640 0.214 0.000 0.224 584 D C -1.513 174.713 176.300 -0.123 0.000 1.093 584 D CA -2.111 51.834 54.000 -0.091 0.000 0.850 584 D CB 2.131 42.905 40.800 -0.045 0.000 1.046 584 D HN 0.248 nan 8.370 nan 0.000 0.507 585 P HA -0.056 nan 4.420 nan 0.000 0.234 585 P C 0.706 177.946 177.300 -0.101 0.000 1.167 585 P CA 0.512 63.550 63.100 -0.104 0.000 0.763 585 P CB 0.443 32.083 31.700 -0.101 0.000 0.835 586 K N -1.024 119.296 120.400 -0.134 0.000 2.366 586 K HA 0.048 4.496 4.320 0.214 0.000 0.198 586 K C 1.203 177.762 176.600 -0.067 0.000 1.044 586 K CA 0.420 56.646 56.287 -0.102 0.000 0.973 586 K CB 0.162 32.588 32.500 -0.124 0.000 0.767 586 K HN 0.087 nan 8.250 nan 0.000 0.475 587 R N 0.549 121.014 120.500 -0.059 0.000 2.873 587 R HA 0.342 4.810 4.340 0.214 0.000 0.264 587 R C -2.727 173.558 176.300 -0.025 0.000 1.026 587 R CA -2.366 53.714 56.100 -0.033 0.000 1.002 587 R CB 0.904 31.195 30.300 -0.016 0.000 1.174 587 R HN -0.190 nan 8.270 nan 0.000 0.488 588 P HA 0.041 nan 4.420 nan 0.000 0.268 588 P C 0.857 178.151 177.300 -0.009 0.000 1.205 588 P CA 0.017 63.108 63.100 -0.014 0.000 0.771 588 P CB 0.605 32.297 31.700 -0.013 0.000 0.858 589 L N 1.623 122.841 121.223 -0.009 0.000 2.042 589 L HA -0.095 4.374 4.340 0.214 0.000 0.210 589 L C 0.950 177.818 176.870 -0.004 0.000 1.076 589 L CA 1.715 56.551 54.840 -0.006 0.000 0.749 589 L CB 0.007 42.062 42.059 -0.007 0.000 0.893 589 L HN 0.375 nan 8.230 nan 0.000 0.432 590 M N 0.175 119.772 119.600 -0.005 0.000 2.236 590 M HA 0.380 4.988 4.480 0.214 0.000 0.228 590 M C -2.400 173.895 176.300 -0.008 0.000 0.906 590 M CA -2.455 52.842 55.300 -0.006 0.000 0.761 590 M CB 0.698 33.295 32.600 -0.006 0.000 1.439 590 M HN -0.216 nan 8.290 nan 0.000 0.394 591 P HA 0.166 nan 4.420 nan 0.000 0.271 591 P C 0.207 177.498 177.300 -0.014 0.000 1.233 591 P CA -0.026 63.068 63.100 -0.011 0.000 0.789 591 P CB 0.773 32.468 31.700 -0.009 0.000 0.951 592 E N 0.876 121.066 120.200 -0.016 0.000 2.017 592 E HA -0.204 4.275 4.350 0.214 0.000 0.193 592 E C 1.512 178.099 176.600 -0.022 0.000 0.997 592 E CA 1.430 57.819 56.400 -0.018 0.000 0.804 592 E CB -0.517 29.172 29.700 -0.018 0.000 0.757 592 E HN 0.612 nan 8.360 nan 0.000 0.448 593 E N 0.275 120.460 120.200 -0.026 0.000 2.512 593 E HA -0.068 4.411 4.350 0.214 0.000 0.195 593 E C 0.644 177.222 176.600 -0.036 0.000 1.083 593 E CA 0.361 56.741 56.400 -0.032 0.000 0.873 593 E CB -0.330 29.347 29.700 -0.039 0.000 0.897 593 E HN 0.237 nan 8.360 nan 0.000 0.514 594 c N 1.012 119.595 118.600 -0.030 0.000 2.906 594 c HA 0.329 5.028 4.570 0.214 0.000 0.274 594 c C 1.006 175.079 174.090 -0.028 0.000 1.257 594 c CA -0.624 55.686 56.329 -0.031 0.000 1.695 594 c CB -1.095 41.402 42.510 -0.022 0.000 1.958 594 c HN 0.255 nan 8.230 nan 0.000 0.619 595 R N 1.689 122.174 120.500 -0.025 0.000 2.698 595 R HA 0.364 4.833 4.340 0.214 0.000 0.266 595 R C -0.070 176.215 176.300 -0.024 0.000 1.026 595 R CA 0.703 56.791 56.100 -0.021 0.000 1.102 595 R CB 0.154 30.443 30.300 -0.019 0.000 0.978 595 R HN 0.441 nan 8.270 nan 0.000 0.436 596 A N 1.724 124.531 122.820 -0.022 0.000 2.480 596 A HA 0.260 4.709 4.320 0.214 0.000 0.289 596 A C -0.799 176.774 177.584 -0.018 0.000 1.044 596 A CA -0.812 51.212 52.037 -0.023 0.000 0.761 596 A CB 1.523 20.505 19.000 -0.030 0.000 1.289 596 A HN 0.581 nan 8.150 nan 0.000 0.401 597 T N 2.565 117.110 114.554 -0.015 0.000 2.751 597 T HA 0.320 4.798 4.350 0.214 0.000 0.290 597 T C 0.666 175.361 174.700 -0.009 0.000 0.919 597 T CA 0.030 62.124 62.100 -0.010 0.000 1.136 597 T CB 0.109 68.972 68.868 -0.008 0.000 0.875 597 T HN 0.607 nan 8.240 nan 0.000 0.532 598 V N 5.150 125.059 119.914 -0.008 0.000 2.625 598 V HA -0.056 4.192 4.120 0.214 0.000 0.305 598 V C 0.621 176.717 176.094 0.003 0.000 1.055 598 V CA 0.524 62.821 62.300 -0.004 0.000 1.209 598 V CB -0.151 31.670 31.823 -0.003 0.000 0.877 598 V HN 0.821 nan 8.190 nan 0.000 0.489 599 Q N 6.408 126.212 119.800 0.007 0.000 2.413 599 Q HA 0.354 4.822 4.340 0.214 0.000 0.258 599 Q C -2.512 173.502 176.000 0.023 0.000 1.037 599 Q CA -1.825 53.985 55.803 0.012 0.000 0.764 599 Q CB 1.488 30.232 28.738 0.009 0.000 1.217 599 Q HN 0.520 nan 8.270 nan 0.000 0.490 600 P HA -0.116 nan 4.420 nan 0.000 0.264 600 P C -0.648 176.678 177.300 0.042 0.000 1.179 600 P CA 0.263 63.395 63.100 0.053 0.000 0.763 600 P CB 0.520 32.255 31.700 0.058 0.000 0.806 601 A N 3.692 126.543 122.820 0.052 0.000 2.483 601 A HA 0.193 4.641 4.320 0.214 0.000 0.238 601 A C 0.164 177.735 177.584 -0.022 0.000 1.070 601 A CA 0.290 52.334 52.037 0.012 0.000 0.770 601 A CB -0.131 18.861 19.000 -0.013 0.000 1.008 601 A HN 0.466 nan 8.150 nan 0.000 0.497 602 Q N 0.382 120.162 119.800 -0.035 0.000 2.394 602 Q HA 0.348 4.817 4.340 0.214 0.000 0.273 602 Q C -0.169 175.797 176.000 -0.058 0.000 1.089 602 Q CA -0.559 55.221 55.803 -0.039 0.000 0.812 602 Q CB 1.684 30.405 28.738 -0.027 0.000 1.353 602 Q HN 0.793 nan 8.270 nan 0.000 0.438 603 T N 1.519 116.044 114.554 -0.048 0.000 2.946 603 T HA 0.022 4.501 4.350 0.214 0.000 0.312 603 T C 0.286 174.948 174.700 -0.062 0.000 1.066 603 T CA -0.287 61.784 62.100 -0.049 0.000 1.138 603 T CB 0.039 68.886 68.868 -0.033 0.000 1.014 603 T HN 0.189 nan 8.240 nan 0.000 0.544 604 L N 4.595 125.775 121.223 -0.073 0.000 2.525 604 L HA 0.116 4.584 4.340 0.214 0.000 0.278 604 L C 1.697 178.527 176.870 -0.067 0.000 1.218 604 L CA 1.008 55.798 54.840 -0.084 0.000 0.878 604 L CB 0.611 42.619 42.059 -0.085 0.000 1.127 604 L HN 0.821 nan 8.230 nan 0.000 0.492 605 T N 0.112 114.626 114.554 -0.066 0.000 3.018 605 T HA 0.042 4.520 4.350 0.214 0.000 0.246 605 T C 0.850 175.515 174.700 -0.059 0.000 1.026 605 T CA 0.520 62.586 62.100 -0.057 0.000 1.081 605 T CB 0.156 68.996 68.868 -0.047 0.000 0.970 605 T HN 0.790 nan 8.240 nan 0.000 0.475 606 S N 1.389 117.055 115.700 -0.057 0.000 2.563 606 S HA 0.054 4.653 4.470 0.214 0.000 0.284 606 S C 1.103 175.662 174.600 -0.069 0.000 1.331 606 S CA -0.102 58.070 58.200 -0.047 0.000 1.047 606 S CB 0.884 64.065 63.200 -0.032 0.000 0.859 606 S HN 0.476 nan 8.310 nan 0.000 0.514 607 E N 1.000 121.160 120.200 -0.067 0.000 2.130 607 E HA -0.185 4.293 4.350 0.214 0.000 0.196 607 E C 2.132 178.587 176.600 -0.242 0.000 0.998 607 E CA 1.663 57.969 56.400 -0.156 0.000 0.806 607 E CB -0.303 29.347 29.700 -0.084 0.000 0.738 607 E HN 0.805 nan 8.360 nan 0.000 0.459 608 c N -0.432 118.150 118.600 -0.029 0.000 2.432 608 c HA -0.114 4.585 4.570 0.214 0.000 0.277 608 c C 3.005 177.079 174.090 -0.027 0.000 1.249 608 c CA 1.467 57.843 56.329 0.077 0.000 1.725 608 c CB -1.096 41.492 42.510 0.129 0.000 2.028 608 c HN 0.519 nan 8.230 nan 0.000 0.477 609 S N -0.347 115.328 115.700 -0.043 0.000 2.374 609 S HA -0.172 4.427 4.470 0.214 0.000 0.227 609 S C 2.077 176.626 174.600 -0.085 0.000 1.037 609 S CA 1.580 59.749 58.200 -0.051 0.000 1.024 609 S CB -0.302 62.866 63.200 -0.055 0.000 0.861 609 S HN 0.708 nan 8.310 nan 0.000 0.456 610 R N -0.030 120.389 120.500 -0.135 0.000 2.062 610 R HA 0.130 4.598 4.340 0.214 0.000 0.226 610 R C 2.320 178.505 176.300 -0.192 0.000 1.125 610 R CA 1.318 57.326 56.100 -0.152 0.000 0.966 610 R CB -0.394 29.806 30.300 -0.166 0.000 0.861 610 R HN 0.399 nan 8.270 nan 0.000 0.433 611 L N -0.195 120.836 121.223 -0.321 0.000 2.221 611 L HA 0.109 4.577 4.340 0.214 0.000 0.202 611 L C 1.538 178.305 176.870 -0.171 0.000 1.074 611 L CA -0.115 54.514 54.840 -0.352 0.000 0.795 611 L CB -0.114 41.471 42.059 -0.790 0.000 0.960 611 L HN 0.171 nan 8.230 nan 0.000 0.458 612 c N 2.166 120.714 118.600 -0.087 0.000 3.260 612 c HA 0.054 4.752 4.570 0.214 0.000 0.459 612 c C 1.932 176.012 174.090 -0.017 0.000 1.044 612 c CA 0.077 56.459 56.329 0.088 0.000 1.091 612 c CB -1.787 40.833 42.510 0.184 0.000 1.536 612 c HN 0.344 nan 8.230 nan 0.000 0.590 613 R N 1.309 121.762 120.500 -0.078 0.000 2.282 613 R HA 0.171 4.640 4.340 0.214 0.000 0.195 613 R C 0.630 176.817 176.300 -0.189 0.000 0.909 613 R CA 0.199 56.231 56.100 -0.113 0.000 1.039 613 R CB 0.058 30.289 30.300 -0.116 0.000 1.015 613 R HN 0.518 nan 8.270 nan 0.000 0.513 614 N N 0.963 119.484 118.700 -0.298 0.000 3.209 614 N HA 0.228 5.097 4.740 0.214 0.000 0.309 614 N C -0.450 174.912 175.510 -0.247 0.000 1.384 614 N CA 0.274 53.034 53.050 -0.484 0.000 1.173 614 N CB 1.298 39.085 38.487 -1.166 0.000 1.460 614 N HN 0.318 nan 8.380 nan 0.000 0.534 615 G N -0.055 108.690 108.800 -0.092 0.000 2.367 615 G HA2 0.163 4.252 3.960 0.214 0.000 0.272 615 G HA3 0.163 4.252 3.960 0.214 0.000 0.272 615 G C -2.038 172.918 174.900 0.093 0.000 1.271 615 G CA -0.827 44.278 45.100 0.008 0.000 0.893 615 G HN 0.183 nan 8.290 nan 0.000 0.485 616 Y N -1.504 118.805 120.300 0.016 0.000 2.524 616 Y HA 0.771 5.448 4.550 0.213 0.000 0.344 616 Y C -0.053 175.872 175.900 0.043 0.000 1.012 616 Y CA -1.672 56.444 58.100 0.028 0.000 1.068 616 Y CB 1.266 39.749 38.460 0.037 0.000 1.249 616 Y HN 0.586 nan 8.280 nan 0.000 0.468 617 c N 3.002 121.689 118.600 0.145 0.000 2.369 617 c HA 0.495 5.193 4.570 0.214 0.000 0.358 617 c C 0.841 175.051 174.090 0.201 0.000 1.274 617 c CA -0.286 56.091 56.329 0.081 0.000 1.935 617 c CB 0.005 42.563 42.510 0.081 0.000 2.431 617 c HN 0.959 nan 8.230 nan 0.000 0.545 618 T N 1.662 116.291 114.554 0.124 0.000 2.855 618 T HA 0.110 4.589 4.350 0.214 0.000 0.314 618 T C -1.746 173.062 174.700 0.181 0.000 1.077 618 T CA -0.765 61.469 62.100 0.224 0.000 1.095 618 T CB 0.329 69.291 68.868 0.157 0.000 0.987 618 T HN 0.463 nan 8.240 nan 0.000 0.546 619 P HA -0.007 nan 4.420 nan 0.000 0.226 619 P C 1.126 178.436 177.300 0.017 0.000 1.146 619 P CA 0.968 64.133 63.100 0.108 0.000 0.773 619 P CB -0.172 31.692 31.700 0.274 0.000 0.772 620 T N -6.457 108.146 114.554 0.082 0.000 3.129 620 T HA 0.471 4.950 4.350 0.214 0.000 0.267 620 T C 1.329 176.057 174.700 0.045 0.000 1.018 620 T CA 0.196 62.331 62.100 0.059 0.000 0.903 620 T CB -0.269 68.654 68.868 0.092 0.000 1.067 620 T HN 0.177 nan 8.240 nan 0.000 0.549 621 G N 1.687 110.514 108.800 0.045 0.000 2.175 621 G HA2 -0.266 3.823 3.960 0.214 0.000 0.244 621 G HA3 -0.266 3.823 3.960 0.214 0.000 0.244 621 G C -0.033 174.897 174.900 0.049 0.000 0.982 621 G CA 0.113 45.242 45.100 0.047 0.000 0.641 621 G HN 0.868 nan 8.290 nan 0.000 0.527 622 K N 0.116 120.529 120.400 0.021 0.000 2.295 622 K HA 0.474 4.922 4.320 0.214 0.000 0.270 622 K C 0.309 176.867 176.600 -0.070 0.000 1.011 622 K CA -0.108 56.161 56.287 -0.030 0.000 0.953 622 K CB 0.618 33.096 32.500 -0.037 0.000 0.956 622 K HN 0.297 nan 8.250 nan 0.000 0.477 623 c N 6.310 124.839 118.600 -0.119 0.000 2.246 623 c HA 0.447 5.145 4.570 0.214 0.000 0.329 623 c C -0.433 173.517 174.090 -0.234 0.000 1.221 623 c CA -0.732 55.511 56.329 -0.143 0.000 1.697 623 c CB -1.408 41.057 42.510 -0.075 0.000 2.312 623 c HN 0.772 nan 8.230 nan 0.000 0.509 624 c N 5.921 124.274 118.600 -0.412 0.000 2.295 624 c HA 0.483 5.182 4.570 0.214 0.000 0.331 624 c C 0.631 174.533 174.090 -0.314 0.000 1.280 624 c CA -0.685 55.374 56.329 -0.449 0.000 1.746 624 c CB -1.041 40.976 42.510 -0.821 0.000 2.328 624 c HN 0.958 nan 8.230 nan 0.000 0.521 625 c N 2.932 121.464 118.600 -0.113 0.000 2.534 625 c HA 0.462 5.161 4.570 0.214 0.000 0.385 625 c C 1.036 175.182 174.090 0.094 0.000 1.264 625 c CA -0.219 56.115 56.329 0.009 0.000 2.342 625 c CB 0.272 42.834 42.510 0.086 0.000 2.564 625 c HN 0.991 nan 8.230 nan 0.000 0.603 626 S N 2.754 118.545 115.700 0.150 0.000 2.600 626 S HA 0.274 4.873 4.470 0.214 0.000 0.265 626 S C -2.338 172.426 174.600 0.274 0.000 1.325 626 S CA -0.422 57.907 58.200 0.214 0.000 1.002 626 S CB -0.056 63.277 63.200 0.222 0.000 0.921 626 S HN 0.599 nan 8.310 nan 0.000 0.554 627 P HA 0.216 nan 4.420 nan 0.000 0.267 627 P C 0.854 178.211 177.300 0.095 0.000 1.200 627 P CA 0.831 64.006 63.100 0.126 0.000 0.772 627 P CB 0.093 31.839 31.700 0.076 0.000 0.855 628 G N -0.444 108.334 108.800 -0.038 0.000 2.179 628 G HA2 -0.205 3.883 3.960 0.214 0.000 0.260 628 G HA3 -0.205 3.883 3.960 0.214 0.000 0.260 628 G C -0.637 173.982 174.900 -0.468 0.000 0.977 628 G CA -0.482 44.453 45.100 -0.274 0.000 0.641 628 G HN 0.420 nan 8.290 nan 0.000 0.533 629 W N -0.514 120.790 121.300 0.007 0.000 2.864 629 W HA 0.837 5.626 4.660 0.214 0.000 0.343 629 W C 0.199 176.715 176.519 -0.005 0.000 1.109 629 W CA -0.846 56.502 57.345 0.006 0.000 1.192 629 W CB 1.654 31.122 29.460 0.012 0.000 1.426 629 W HN 0.020 nan 8.180 nan 0.000 0.529 630 E N 0.090 120.448 120.200 0.263 0.000 2.408 630 E HA 0.622 5.101 4.350 0.214 0.000 0.266 630 E C -0.113 176.557 176.600 0.116 0.000 1.025 630 E CA -0.109 56.372 56.400 0.135 0.000 0.881 630 E CB 1.682 31.422 29.700 0.067 0.000 1.660 630 E HN 0.634 nan 8.360 nan 0.000 0.458 631 G N 0.939 109.767 108.800 0.047 0.000 2.707 631 G HA2 -0.164 3.924 3.960 0.214 0.000 0.686 631 G HA3 -0.164 3.924 3.960 0.214 0.000 0.686 631 G C 0.321 175.199 174.900 -0.037 0.000 1.315 631 G CA 0.005 45.120 45.100 0.025 0.000 0.832 631 G HN 0.499 nan 8.290 nan 0.000 0.573 632 D N -0.488 119.864 120.400 -0.080 0.000 2.158 632 D HA -0.096 4.673 4.640 0.214 0.000 0.197 632 D C 1.319 177.269 176.300 -0.583 0.000 0.995 632 D CA 1.849 55.669 54.000 -0.299 0.000 0.846 632 D CB 0.027 40.682 40.800 -0.243 0.000 0.941 632 D HN 0.262 nan 8.370 nan 0.000 0.456 633 F N -0.503 119.435 119.950 -0.020 0.000 2.841 633 F HA 0.223 4.878 4.527 0.214 0.000 0.358 633 F C 0.329 176.092 175.800 -0.062 0.000 1.261 633 F CA -0.616 57.356 58.000 -0.045 0.000 1.233 633 F CB 0.045 39.017 39.000 -0.048 0.000 1.008 633 F HN -0.086 nan 8.300 nan 0.000 0.507 634 c N 0.139 118.772 118.600 0.054 0.000 4.356 634 c HA -0.244 4.454 4.570 0.214 0.000 0.296 634 c C 2.346 176.466 174.090 0.049 0.000 1.424 634 c CA 0.230 56.591 56.329 0.054 0.000 2.000 634 c CB -2.349 40.137 42.510 -0.040 0.000 1.262 634 c HN 0.611 nan 8.230 nan 0.000 0.789 635 R N 0.732 121.299 120.500 0.111 0.000 2.055 635 R HA -0.032 4.436 4.340 0.214 0.000 0.226 635 R C 1.192 177.680 176.300 0.314 0.000 1.135 635 R CA 1.661 57.831 56.100 0.116 0.000 0.959 635 R CB -0.516 29.849 30.300 0.109 0.000 0.854 635 R HN 0.771 nan 8.270 nan 0.000 0.431 636 T N 0.356 115.084 114.554 0.290 0.000 2.817 636 T HA 0.588 5.066 4.350 0.214 0.000 0.293 636 T C 0.127 174.994 174.700 0.279 0.000 0.964 636 T CA -0.686 61.575 62.100 0.267 0.000 1.085 636 T CB 1.851 70.798 68.868 0.132 0.000 0.921 636 T HN 0.216 nan 8.240 nan 0.000 0.502 637 A N 3.313 126.179 122.820 0.077 0.000 2.257 637 A HA 0.660 5.108 4.320 0.214 0.000 0.289 637 A C 0.336 177.782 177.584 -0.230 0.000 1.095 637 A CA -0.875 50.946 52.037 -0.360 0.000 0.836 637 A CB 0.468 18.993 19.000 -0.792 0.000 1.111 637 A HN 0.740 nan 8.150 nan 0.000 0.497 638 K N -0.925 119.292 120.400 -0.306 0.000 2.095 638 K HA 0.662 5.110 4.320 0.214 0.000 0.252 638 K C -0.809 175.686 176.600 -0.175 0.000 0.977 638 K CA -0.127 56.051 56.287 -0.182 0.000 0.900 638 K CB 1.297 33.705 32.500 -0.154 0.000 1.060 638 K HN 0.761 nan 8.250 nan 0.000 0.449 639 C N 0.000 119.233 119.300 -0.112 0.000 2.653 639 C HA 0.000 4.589 4.460 0.214 0.000 0.325 639 C CA 0.000 58.963 59.018 -0.092 0.000 1.963 639 C CB 0.000 27.693 27.740 -0.078 0.000 2.134 639 C HN 0.000 nan 8.230 nan 0.000 0.568