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 1pqc_1_B DATA FIRST_RESID 219 DATA SEQUENCE QLTAAQELMI QQLVAAQLQC NKRSFSDQPK VTPWPLGADP XXRDARQQRF DATA SEQUENCE AHFTELAIIS VQEIVDFAKQ VPGFLQLGRE DQIALLKAST IEIMLLETAR DATA SEQUENCE RYNHETECIT FLKDFTYSKD DFHRAGLQVE FINPIFEFSR AMRRLGLDDA DATA SEQUENCE EYALLIAINI FSADRPNVQE PGRVEALQQP YVEALLSYTR IKRPQDQLRF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD 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 219 Q HA 0.000 nan 4.340 nan 0.000 0.214 219 Q C 0.000 175.984 176.000 -0.026 0.000 1.003 219 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 219 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 220 L N 2.518 123.728 121.223 -0.020 0.000 2.485 220 L HA 0.463 4.803 4.340 0.000 0.000 0.275 220 L C 1.544 178.415 176.870 0.002 0.000 1.207 220 L CA 0.261 55.101 54.840 0.001 0.000 0.855 220 L CB 1.105 43.182 42.059 0.031 0.000 1.114 220 L HN 1.039 nan 8.230 nan 0.000 0.485 221 T N -0.411 114.144 114.554 0.001 0.000 2.788 221 T HA 0.314 4.664 4.350 0.000 0.000 0.287 221 T C 1.133 175.836 174.700 0.006 0.000 1.007 221 T CA -0.221 61.878 62.100 -0.002 0.000 1.005 221 T CB 1.396 70.259 68.868 -0.009 0.000 1.012 221 T HN 0.644 nan 8.240 nan 0.000 0.530 222 A N 1.013 123.835 122.820 0.003 0.000 1.902 222 A HA 0.181 4.501 4.320 0.000 0.000 0.217 222 A C 2.677 180.266 177.584 0.007 0.000 1.181 222 A CA 1.810 53.852 52.037 0.007 0.000 0.623 222 A CB -1.597 17.406 19.000 0.004 0.000 0.818 222 A HN 1.254 nan 8.150 nan 0.000 0.443 223 A N -0.705 122.113 122.820 -0.003 0.000 1.908 223 A HA -0.261 4.059 4.320 0.000 0.000 0.218 223 A C 2.137 179.716 177.584 -0.008 0.000 1.181 223 A CA 1.827 53.857 52.037 -0.011 0.000 0.627 223 A CB -0.598 18.386 19.000 -0.027 0.000 0.818 223 A HN 0.667 nan 8.150 nan 0.000 0.445 224 Q N -0.953 118.846 119.800 -0.002 0.000 2.119 224 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 224 Q C 2.034 178.063 176.000 0.049 0.000 0.972 224 Q CA 1.444 57.255 55.803 0.014 0.000 0.847 224 Q CB -0.119 28.632 28.738 0.021 0.000 0.903 224 Q HN 0.771 nan 8.270 nan 0.000 0.433 225 E N 0.267 120.497 120.200 0.050 0.000 2.072 225 E HA -0.174 4.176 4.350 0.000 0.000 0.191 225 E C 1.889 178.524 176.600 0.059 0.000 0.985 225 E CA 0.563 57.002 56.400 0.066 0.000 0.801 225 E CB 0.041 29.774 29.700 0.055 0.000 0.750 225 E HN 0.135 nan 8.360 nan 0.000 0.452 226 L N 1.291 122.540 121.223 0.042 0.000 2.056 226 L HA -0.140 4.200 4.340 0.000 0.000 0.207 226 L C 2.304 179.209 176.870 0.058 0.000 1.078 226 L CA 1.631 56.496 54.840 0.042 0.000 0.749 226 L CB -0.453 41.622 42.059 0.027 0.000 0.901 226 L HN 0.195 nan 8.230 nan 0.000 0.433 227 M N -1.809 117.826 119.600 0.058 0.000 2.229 227 M HA -0.173 4.307 4.480 0.000 0.000 0.264 227 M C 2.018 178.410 176.300 0.153 0.000 1.063 227 M CA 1.915 57.276 55.300 0.101 0.000 1.114 227 M CB -0.414 32.208 32.600 0.038 0.000 1.387 227 M HN 0.246 nan 8.290 nan 0.000 0.420 228 I N 0.652 121.291 120.570 0.115 0.000 2.286 228 I HA -0.241 3.929 4.170 0.000 0.000 0.245 228 I C 2.527 178.695 176.117 0.085 0.000 1.104 228 I CA 1.313 62.672 61.300 0.098 0.000 1.397 228 I CB -0.479 37.557 38.000 0.060 0.000 1.072 228 I HN 0.441 nan 8.210 nan 0.000 0.417 229 Q N 0.199 120.044 119.800 0.075 0.000 2.079 229 Q HA -0.243 4.097 4.340 0.000 0.000 0.200 229 Q C 2.237 178.277 176.000 0.067 0.000 0.974 229 Q CA 1.243 57.084 55.803 0.063 0.000 0.840 229 Q CB -0.143 28.626 28.738 0.051 0.000 0.898 229 Q HN 0.491 nan 8.270 nan 0.000 0.430 230 Q N 0.601 120.445 119.800 0.074 0.000 2.045 230 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 230 Q C 2.068 178.123 176.000 0.091 0.000 0.991 230 Q CA 1.430 57.276 55.803 0.072 0.000 0.851 230 Q CB -0.075 28.709 28.738 0.077 0.000 0.911 230 Q HN 0.363 nan 8.270 nan 0.000 0.418 231 L N -0.737 120.562 121.223 0.127 0.000 2.027 231 L HA -0.180 4.160 4.340 0.000 0.000 0.206 231 L C 2.303 179.303 176.870 0.216 0.000 1.074 231 L CA 0.802 55.758 54.840 0.193 0.000 0.745 231 L CB -0.415 41.769 42.059 0.208 0.000 0.898 231 L HN 0.154 nan 8.230 nan 0.000 0.433 232 V N -0.034 119.952 119.914 0.121 0.000 2.427 232 V HA -0.248 3.872 4.120 0.000 0.000 0.248 232 V C 2.629 178.759 176.094 0.059 0.000 1.051 232 V CA 1.745 64.086 62.300 0.069 0.000 1.048 232 V CB -0.640 31.207 31.823 0.040 0.000 0.666 232 V HN 0.469 nan 8.190 nan 0.000 0.456 233 A N -0.244 122.617 122.820 0.069 0.000 1.930 233 A HA 0.076 4.396 4.320 0.000 0.000 0.215 233 A C 2.410 180.035 177.584 0.068 0.000 1.176 233 A CA 1.505 53.572 52.037 0.051 0.000 0.632 233 A CB -0.625 18.400 19.000 0.042 0.000 0.819 233 A HN 0.517 nan 8.150 nan 0.000 0.445 234 A N -0.426 122.462 122.820 0.114 0.000 1.940 234 A HA -0.243 4.077 4.320 0.000 0.000 0.219 234 A C 2.153 179.874 177.584 0.228 0.000 1.176 234 A CA 1.993 54.124 52.037 0.158 0.000 0.631 234 A CB -0.600 18.482 19.000 0.137 0.000 0.814 234 A HN 0.627 nan 8.150 nan 0.000 0.446 235 Q N -0.953 118.978 119.800 0.218 0.000 2.135 235 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 235 Q C 1.816 177.785 176.000 -0.052 0.000 0.981 235 Q CA 1.731 57.526 55.803 -0.014 0.000 0.856 235 Q CB -0.258 28.416 28.738 -0.108 0.000 0.902 235 Q HN 0.532 nan 8.270 nan 0.000 0.425 236 L N 0.115 121.327 121.223 -0.018 0.000 2.072 236 L HA -0.117 4.223 4.340 0.000 0.000 0.205 236 L C 2.475 179.328 176.870 -0.028 0.000 1.079 236 L CA 1.690 56.505 54.840 -0.041 0.000 0.752 236 L CB -0.417 41.624 42.059 -0.030 0.000 0.906 236 L HN 0.306 nan 8.230 nan 0.000 0.436 237 Q N -1.467 118.334 119.800 0.002 0.000 2.167 237 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 237 Q C 2.349 178.353 176.000 0.006 0.000 0.970 237 Q CA 1.714 57.521 55.803 0.007 0.000 0.855 237 Q CB -0.055 28.695 28.738 0.021 0.000 0.911 237 Q HN 0.583 nan 8.270 nan 0.000 0.438 238 C N 0.102 119.412 119.300 0.017 0.000 2.450 238 C HA -0.044 4.416 4.460 0.000 0.000 0.279 238 C C 2.227 177.189 174.990 -0.047 0.000 1.335 238 C CA 0.792 59.812 59.018 0.003 0.000 1.749 238 C CB -1.298 26.467 27.740 0.041 0.000 1.963 238 C HN 0.608 nan 8.230 nan 0.000 0.501 239 N N 0.506 119.160 118.700 -0.075 0.000 2.550 239 N HA -0.065 4.675 4.740 0.000 0.000 0.186 239 N C 1.562 177.033 175.510 -0.065 0.000 1.110 239 N CA 0.633 53.617 53.050 -0.110 0.000 0.912 239 N CB -0.032 38.370 38.487 -0.143 0.000 0.968 239 N HN 0.482 nan 8.380 nan 0.000 0.448 240 K N -0.401 119.982 120.400 -0.029 0.000 2.217 240 K HA -0.055 4.265 4.320 0.000 0.000 0.202 240 K C 1.849 178.460 176.600 0.017 0.000 1.051 240 K CA 0.427 56.723 56.287 0.014 0.000 0.952 240 K CB 0.048 32.558 32.500 0.016 0.000 0.736 240 K HN 0.024 nan 8.250 nan 0.000 0.453 241 R N 1.069 121.561 120.500 -0.012 0.000 2.117 241 R HA -0.107 4.233 4.340 0.000 0.000 0.243 241 R C 2.165 178.442 176.300 -0.038 0.000 1.143 241 R CA 1.713 57.799 56.100 -0.024 0.000 0.968 241 R CB -0.625 29.657 30.300 -0.031 0.000 0.863 241 R HN 0.005 nan 8.270 nan 0.000 0.444 242 S N -0.885 114.778 115.700 -0.062 0.000 2.356 242 S HA -0.095 4.375 4.470 0.000 0.000 0.223 242 S C 1.440 176.028 174.600 -0.021 0.000 1.032 242 S CA 1.213 59.357 58.200 -0.094 0.000 1.005 242 S CB -0.378 62.712 63.200 -0.183 0.000 0.867 242 S HN 0.394 nan 8.310 nan 0.000 0.449 243 F N 1.904 121.769 119.950 -0.142 0.000 2.259 243 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 243 F C 2.615 178.362 175.800 -0.089 0.000 1.088 243 F CA 1.310 59.233 58.000 -0.129 0.000 1.358 243 F CB -0.692 38.241 39.000 -0.111 0.000 1.040 243 F HN 0.277 nan 8.300 nan 0.000 0.505 244 S N -0.664 114.987 115.700 -0.081 0.000 2.371 244 S HA -0.155 4.315 4.470 0.000 0.000 0.224 244 S C 1.607 176.127 174.600 -0.135 0.000 1.029 244 S CA 1.563 59.684 58.200 -0.131 0.000 0.978 244 S CB -0.544 62.629 63.200 -0.045 0.000 0.833 244 S HN 0.354 nan 8.310 nan 0.000 0.466 245 D N 0.914 121.261 120.400 -0.088 0.000 2.328 245 D HA 0.051 4.691 4.640 0.000 0.000 0.226 245 D C 1.753 178.027 176.300 -0.043 0.000 1.066 245 D CA 0.185 54.154 54.000 -0.053 0.000 0.861 245 D CB -0.034 40.751 40.800 -0.026 0.000 0.912 245 D HN 0.748 nan 8.370 nan 0.000 0.521 246 Q N 1.068 120.801 119.800 -0.113 0.000 1.990 246 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 246 Q C -0.898 175.139 176.000 0.063 0.000 0.980 246 Q CA 1.165 56.907 55.803 -0.101 0.000 0.832 246 Q CB -0.487 28.061 28.738 -0.317 0.000 0.897 246 Q HN 0.078 nan 8.270 nan 0.000 0.427 247 P HA -0.102 nan 4.420 nan 0.000 0.225 247 P C 0.274 177.618 177.300 0.074 0.000 1.148 247 P CA 1.195 64.338 63.100 0.071 0.000 0.779 247 P CB -0.009 31.681 31.700 -0.015 0.000 0.780 248 K N -0.777 119.649 120.400 0.044 0.000 2.283 248 K HA 0.015 4.335 4.320 0.000 0.000 0.202 248 K C 0.722 177.370 176.600 0.079 0.000 1.048 248 K CA 0.435 56.748 56.287 0.045 0.000 0.948 248 K CB -0.362 32.149 32.500 0.019 0.000 0.742 248 K HN 0.069 nan 8.250 nan 0.000 0.458 249 V N 2.165 122.155 119.914 0.127 0.000 3.096 249 V HA -0.047 4.073 4.120 0.000 0.000 0.306 249 V C 0.569 176.779 176.094 0.193 0.000 1.088 249 V CA 0.097 62.490 62.300 0.155 0.000 1.129 249 V CB 1.270 33.218 31.823 0.208 0.000 1.014 249 V HN 0.211 nan 8.190 nan 0.000 0.486 250 T N 6.435 121.106 114.554 0.196 0.000 2.751 250 T HA 0.124 4.474 4.350 0.000 0.000 0.279 250 T C -2.271 172.628 174.700 0.330 0.000 0.941 250 T CA -0.379 61.846 62.100 0.208 0.000 1.192 250 T CB 0.147 69.119 68.868 0.172 0.000 0.883 250 T HN 0.501 nan 8.240 nan 0.000 0.534 251 P HA -0.000 nan 4.420 nan 0.000 0.269 251 P C 0.019 177.308 177.300 -0.019 0.000 1.209 251 P CA -0.687 62.467 63.100 0.090 0.000 0.776 251 P CB 0.497 32.219 31.700 0.037 0.000 0.876 252 W N 5.305 126.347 121.300 -0.430 0.000 2.251 252 W HA 0.088 4.748 4.660 -0.000 0.000 0.327 252 W C -2.117 174.282 176.519 -0.200 0.000 1.361 252 W CA -1.648 55.444 57.345 -0.422 0.000 1.234 252 W CB 0.287 29.465 29.460 -0.470 0.000 1.212 252 W HN 0.330 nan 8.180 nan 0.000 0.557 253 P HA 0.093 nan 4.420 nan 0.000 0.275 253 P C -0.478 176.720 177.300 -0.170 0.000 1.276 253 P CA 0.399 63.328 63.100 -0.284 0.000 0.782 253 P CB 0.455 31.946 31.700 -0.350 0.000 0.851 254 L N 2.229 123.421 121.223 -0.051 0.000 2.375 254 L HA 0.489 4.829 4.340 0.000 0.000 0.271 254 L C 1.581 178.437 176.870 -0.023 0.000 1.107 254 L CA -0.056 54.784 54.840 -0.000 0.000 0.806 254 L CB 0.410 42.481 42.059 0.019 0.000 1.146 254 L HN 0.684 nan 8.230 nan 0.000 0.447 255 G N 1.505 110.300 108.800 -0.009 0.000 2.141 255 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 255 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 255 G C 0.267 175.151 174.900 -0.027 0.000 0.982 255 G CA -0.013 45.079 45.100 -0.014 0.000 0.662 255 G HN 0.955 nan 8.290 nan 0.000 0.527 256 A N -0.105 122.690 122.820 -0.042 0.000 2.371 256 A HA 0.625 4.945 4.320 0.000 0.000 0.257 256 A C 0.575 178.136 177.584 -0.039 0.000 1.089 256 A CA 0.564 52.567 52.037 -0.057 0.000 0.794 256 A CB 0.410 19.352 19.000 -0.097 0.000 1.029 256 A HN 0.444 nan 8.150 nan 0.000 0.488 257 D N 1.363 121.740 120.400 -0.039 0.000 2.348 257 D HA 0.434 5.074 4.640 0.000 0.000 0.272 257 D C -1.581 174.700 176.300 -0.033 0.000 1.237 257 D CA -0.385 53.597 54.000 -0.029 0.000 1.042 257 D CB -0.904 39.880 40.800 -0.027 0.000 1.117 257 D HN 0.485 nan 8.370 nan 0.000 0.548 262 D N 1.369 121.729 120.400 -0.067 0.000 2.230 262 D HA -0.204 4.436 4.640 0.000 0.000 0.189 262 D C 2.068 178.312 176.300 -0.093 0.000 1.006 262 D CA 2.700 56.659 54.000 -0.068 0.000 0.853 262 D CB -0.276 40.489 40.800 -0.060 0.000 0.959 262 D HN 0.711 nan 8.370 nan 0.000 0.449 263 A N 0.528 123.277 122.820 -0.118 0.000 2.019 263 A HA -0.157 4.163 4.320 0.000 0.000 0.219 263 A C 2.256 179.710 177.584 -0.216 0.000 1.164 263 A CA 1.129 53.060 52.037 -0.178 0.000 0.644 263 A CB -0.360 18.526 19.000 -0.189 0.000 0.805 263 A HN 0.135 nan 8.150 nan 0.000 0.449 264 R N -0.798 119.602 120.500 -0.168 0.000 2.096 264 R HA -0.108 4.232 4.340 0.000 0.000 0.235 264 R C 2.187 178.416 176.300 -0.119 0.000 1.127 264 R CA 1.386 57.385 56.100 -0.168 0.000 0.968 264 R CB -0.289 29.925 30.300 -0.143 0.000 0.861 264 R HN 0.540 nan 8.270 nan 0.000 0.440 265 Q N 0.398 120.151 119.800 -0.078 0.000 2.123 265 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 265 Q C 1.885 177.902 176.000 0.028 0.000 0.966 265 Q CA 1.327 57.131 55.803 0.002 0.000 0.845 265 Q CB 0.027 28.758 28.738 -0.011 0.000 0.907 265 Q HN 0.421 nan 8.270 nan 0.000 0.439 266 Q N -0.125 119.635 119.800 -0.065 0.000 2.083 266 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 266 Q C 2.031 177.972 176.000 -0.098 0.000 0.969 266 Q CA 0.837 56.597 55.803 -0.073 0.000 0.838 266 Q CB 0.157 28.820 28.738 -0.125 0.000 0.900 266 Q HN 0.249 nan 8.270 nan 0.000 0.436 267 R N -0.505 119.822 120.500 -0.287 0.000 2.081 267 R HA -0.158 4.182 4.340 0.000 0.000 0.235 267 R C 2.169 178.416 176.300 -0.090 0.000 1.131 267 R CA 1.525 57.363 56.100 -0.436 0.000 0.960 267 R CB -0.433 29.370 30.300 -0.827 0.000 0.856 267 R HN 0.256 nan 8.270 nan 0.000 0.436 268 F N 1.529 121.370 119.950 -0.183 0.000 2.075 268 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 268 F C 2.345 178.183 175.800 0.063 0.000 1.113 268 F CA 1.419 59.366 58.000 -0.088 0.000 1.218 268 F CB -0.643 38.304 39.000 -0.088 0.000 0.984 268 F HN 0.003 nan 8.300 nan 0.000 0.472 269 A N -0.532 122.292 122.820 0.007 0.000 1.927 269 A HA -0.365 3.955 4.320 0.000 0.000 0.220 269 A C 2.099 179.691 177.584 0.014 0.000 1.185 269 A CA 2.325 54.346 52.037 -0.026 0.000 0.639 269 A CB -1.621 17.417 19.000 0.063 0.000 0.820 269 A HN 0.712 nan 8.150 nan 0.000 0.451 270 H N -2.040 117.056 119.070 0.043 0.000 2.352 270 H HA -0.145 4.411 4.556 0.000 0.000 0.299 270 H C 1.651 177.084 175.328 0.174 0.000 1.097 270 H CA 2.204 58.354 56.048 0.170 0.000 1.311 270 H CB -0.285 29.681 29.762 0.339 0.000 1.377 270 H HN 0.416 nan 8.280 nan 0.000 0.504 271 F N 0.475 120.366 119.950 -0.098 0.000 2.186 271 F HA -0.157 4.370 4.527 0.000 0.000 0.299 271 F C 2.884 178.496 175.800 -0.313 0.000 1.090 271 F CA 1.720 59.553 58.000 -0.278 0.000 1.307 271 F CB -1.024 37.807 39.000 -0.282 0.000 1.019 271 F HN 0.415 nan 8.300 nan 0.000 0.489 272 T N -2.856 111.581 114.554 -0.194 0.000 2.821 272 T HA -0.159 4.191 4.350 0.000 0.000 0.267 272 T C 1.784 176.431 174.700 -0.089 0.000 1.046 272 T CA 1.460 63.453 62.100 -0.179 0.000 1.139 272 T CB -0.465 68.238 68.868 -0.275 0.000 0.871 272 T HN 0.321 nan 8.240 nan 0.000 0.454 273 E N 0.778 120.921 120.200 -0.095 0.000 2.152 273 E HA 0.074 4.424 4.350 0.000 0.000 0.192 273 E C 2.175 178.745 176.600 -0.050 0.000 0.983 273 E CA 0.739 57.104 56.400 -0.059 0.000 0.818 273 E CB -0.212 29.463 29.700 -0.042 0.000 0.758 273 E HN 0.514 nan 8.360 nan 0.000 0.467 274 L N 0.254 121.412 121.223 -0.109 0.000 2.109 274 L HA -0.081 4.260 4.340 0.000 0.000 0.207 274 L C 2.566 179.475 176.870 0.066 0.000 1.086 274 L CA 0.725 55.565 54.840 -0.001 0.000 0.760 274 L CB -0.443 41.526 42.059 -0.149 0.000 0.910 274 L HN 0.126 nan 8.230 nan 0.000 0.437 275 A N 0.676 123.470 122.820 -0.044 0.000 1.902 275 A HA -0.187 4.133 4.320 0.000 0.000 0.217 275 A C 2.234 179.862 177.584 0.072 0.000 1.181 275 A CA 1.486 53.555 52.037 0.054 0.000 0.623 275 A CB -0.625 18.458 19.000 0.138 0.000 0.818 275 A HN 0.304 nan 8.150 nan 0.000 0.443 276 I N -0.386 120.197 120.570 0.022 0.000 2.127 276 I HA -0.305 3.865 4.170 0.000 0.000 0.241 276 I C 2.325 178.451 176.117 0.016 0.000 1.075 276 I CA 1.667 62.962 61.300 -0.008 0.000 1.334 276 I CB -0.351 37.638 38.000 -0.017 0.000 1.040 276 I HN 0.310 nan 8.210 nan 0.000 0.405 277 I N -0.258 120.338 120.570 0.045 0.000 2.248 277 I HA -0.353 3.817 4.170 0.000 0.000 0.248 277 I C 2.686 178.834 176.117 0.051 0.000 1.107 277 I CA 1.384 62.710 61.300 0.044 0.000 1.373 277 I CB -0.339 37.695 38.000 0.058 0.000 1.055 277 I HN 0.167 nan 8.210 nan 0.000 0.418 278 S N -0.127 115.650 115.700 0.128 0.000 2.387 278 S HA -0.100 4.370 4.470 0.000 0.000 0.226 278 S C 2.084 176.723 174.600 0.065 0.000 1.026 278 S CA 0.939 59.221 58.200 0.137 0.000 0.972 278 S CB -0.084 63.315 63.200 0.332 0.000 0.814 278 S HN 0.216 nan 8.310 nan 0.000 0.477 279 V N 1.792 121.731 119.914 0.042 0.000 2.332 279 V HA -0.225 3.895 4.120 0.000 0.000 0.248 279 V C 2.405 178.489 176.094 -0.018 0.000 1.055 279 V CA 1.874 64.166 62.300 -0.012 0.000 1.038 279 V CB -0.745 31.019 31.823 -0.097 0.000 0.651 279 V HN 0.533 nan 8.190 nan 0.000 0.450 280 Q N -0.512 119.279 119.800 -0.015 0.000 2.172 280 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 280 Q C 2.258 178.253 176.000 -0.009 0.000 0.964 280 Q CA 1.407 57.201 55.803 -0.015 0.000 0.855 280 Q CB -0.155 28.575 28.738 -0.014 0.000 0.918 280 Q HN 0.685 nan 8.270 nan 0.000 0.444 281 E N 0.536 120.729 120.200 -0.011 0.000 2.150 281 E HA -0.146 4.204 4.350 0.000 0.000 0.193 281 E C 1.832 178.436 176.600 0.007 0.000 0.985 281 E CA 0.773 57.162 56.400 -0.018 0.000 0.814 281 E CB 0.035 29.698 29.700 -0.061 0.000 0.752 281 E HN 0.377 nan 8.360 nan 0.000 0.466 282 I N 0.229 120.801 120.570 0.003 0.000 2.500 282 I HA -0.193 3.977 4.170 0.000 0.000 0.252 282 I C 2.215 178.332 176.117 -0.001 0.000 1.142 282 I CA 0.343 61.655 61.300 0.020 0.000 1.451 282 I CB 0.010 38.017 38.000 0.011 0.000 1.093 282 I HN -0.024 nan 8.210 nan 0.000 0.430 283 V N 1.039 120.941 119.914 -0.019 0.000 2.223 283 V HA -0.322 3.798 4.120 0.000 0.000 0.244 283 V C 2.115 178.177 176.094 -0.053 0.000 1.045 283 V CA 2.215 64.490 62.300 -0.042 0.000 1.000 283 V CB -0.628 31.187 31.823 -0.015 0.000 0.635 283 V HN 0.374 nan 8.190 nan 0.000 0.445 284 D N -0.534 119.860 120.400 -0.010 0.000 2.149 284 D HA -0.222 4.418 4.640 0.000 0.000 0.194 284 D C 1.841 178.145 176.300 0.006 0.000 1.001 284 D CA 1.535 55.536 54.000 0.001 0.000 0.849 284 D CB -0.430 40.380 40.800 0.018 0.000 0.939 284 D HN 0.423 nan 8.370 nan 0.000 0.449 285 F N 1.521 121.393 119.950 -0.131 0.000 2.069 285 F HA -0.185 4.342 4.527 0.000 0.000 0.298 285 F C 2.266 177.928 175.800 -0.231 0.000 1.113 285 F CA 1.695 59.602 58.000 -0.154 0.000 1.214 285 F CB -0.667 38.238 39.000 -0.158 0.000 0.978 285 F HN -0.036 nan 8.300 nan 0.000 0.474 286 A N 0.285 122.853 122.820 -0.420 0.000 1.940 286 A HA -0.241 4.079 4.320 0.000 0.000 0.219 286 A C 2.258 179.412 177.584 -0.717 0.000 1.176 286 A CA 1.925 53.441 52.037 -0.870 0.000 0.631 286 A CB -0.791 17.473 19.000 -1.227 0.000 0.814 286 A HN 0.484 nan 8.150 nan 0.000 0.446 287 K N -0.459 119.727 120.400 -0.357 0.000 2.211 287 K HA -0.160 4.160 4.320 0.000 0.000 0.204 287 K C 1.820 178.381 176.600 -0.065 0.000 1.047 287 K CA 1.478 57.722 56.287 -0.072 0.000 0.935 287 K CB -0.131 32.365 32.500 -0.007 0.000 0.728 287 K HN 0.689 nan 8.250 nan 0.000 0.452 288 Q N 0.350 120.039 119.800 -0.185 0.000 2.392 288 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 288 Q C 0.149 176.036 176.000 -0.188 0.000 0.917 288 Q CA 0.093 55.804 55.803 -0.153 0.000 0.939 288 Q CB 0.520 29.164 28.738 -0.157 0.000 1.063 288 Q HN 0.006 nan 8.270 nan 0.000 0.516 289 V N 4.471 124.203 119.914 -0.304 0.000 2.479 289 V HA 0.073 4.193 4.120 0.000 0.000 0.281 289 V C -2.111 174.054 176.094 0.118 0.000 1.031 289 V CA -1.210 60.989 62.300 -0.169 0.000 1.038 289 V CB 0.122 31.759 31.823 -0.309 0.000 0.981 289 V HN 0.063 nan 8.190 nan 0.000 0.478 290 P HA 0.251 nan 4.420 nan 0.000 0.264 290 P C 1.012 178.446 177.300 0.224 0.000 1.193 290 P CA 1.328 64.527 63.100 0.164 0.000 0.763 290 P CB 0.701 32.480 31.700 0.133 0.000 0.810 291 G N 2.615 111.515 108.800 0.168 0.000 2.345 291 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 291 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 291 G C 0.940 175.951 174.900 0.186 0.000 1.058 291 G CA 0.192 45.365 45.100 0.122 0.000 0.632 291 G HN 0.475 nan 8.290 nan 0.000 0.508 292 F N 1.821 121.908 119.950 0.230 0.000 2.043 292 F HA 0.015 4.542 4.527 0.000 0.000 0.297 292 F C 2.627 178.493 175.800 0.111 0.000 1.121 292 F CA 2.607 60.748 58.000 0.236 0.000 1.199 292 F CB -0.359 38.732 39.000 0.151 0.000 0.968 292 F HN 0.208 nan 8.300 nan 0.000 0.478 293 L N -0.393 120.950 121.223 0.201 0.000 2.349 293 L HA -0.222 4.118 4.340 0.000 0.000 0.220 293 L C 1.870 178.731 176.870 -0.015 0.000 1.130 293 L CA 0.955 55.843 54.840 0.081 0.000 0.791 293 L CB -0.582 41.549 42.059 0.119 0.000 0.918 293 L HN 0.254 nan 8.230 nan 0.000 0.444 294 Q N -0.639 119.152 119.800 -0.014 0.000 2.425 294 Q HA 0.180 4.520 4.340 0.000 0.000 0.204 294 Q C 0.228 176.190 176.000 -0.065 0.000 0.933 294 Q CA 0.220 56.006 55.803 -0.029 0.000 0.939 294 Q CB 0.171 28.902 28.738 -0.010 0.000 1.044 294 Q HN 0.409 nan 8.270 nan 0.000 0.513 295 L N 0.378 121.530 121.223 -0.119 0.000 2.439 295 L HA 0.239 4.579 4.340 0.000 0.000 0.269 295 L C 0.970 177.762 176.870 -0.130 0.000 1.179 295 L CA -0.581 54.176 54.840 -0.138 0.000 0.828 295 L CB 0.226 42.155 42.059 -0.216 0.000 1.106 295 L HN 0.151 nan 8.230 nan 0.000 0.467 296 G N 1.109 109.855 108.800 -0.089 0.000 2.368 296 G HA2 -0.083 3.877 3.960 0.000 0.000 0.233 296 G HA3 -0.083 3.877 3.960 0.000 0.000 0.233 296 G C 0.858 175.706 174.900 -0.086 0.000 1.267 296 G CA -0.152 44.907 45.100 -0.068 0.000 0.873 296 G HN 0.865 nan 8.290 nan 0.000 0.539 297 R N 1.032 121.496 120.500 -0.060 0.000 2.127 297 R HA -0.125 4.215 4.340 0.000 0.000 0.238 297 R C 2.226 178.503 176.300 -0.038 0.000 1.134 297 R CA 1.982 58.052 56.100 -0.051 0.000 0.975 297 R CB -0.098 30.190 30.300 -0.020 0.000 0.865 297 R HN 0.812 nan 8.270 nan 0.000 0.447 298 E N -0.215 119.968 120.200 -0.027 0.000 2.106 298 E HA -0.165 4.185 4.350 0.000 0.000 0.192 298 E C 1.369 177.961 176.600 -0.012 0.000 0.984 298 E CA 1.271 57.664 56.400 -0.012 0.000 0.806 298 E CB 0.031 29.728 29.700 -0.006 0.000 0.750 298 E HN 0.375 nan 8.360 nan 0.000 0.458 299 D N 0.512 120.892 120.400 -0.034 0.000 2.183 299 D HA -0.112 4.528 4.640 0.000 0.000 0.203 299 D C 1.858 178.124 176.300 -0.058 0.000 0.969 299 D CA 0.795 54.776 54.000 -0.032 0.000 0.842 299 D CB -0.062 40.712 40.800 -0.043 0.000 0.957 299 D HN 0.154 nan 8.370 nan 0.000 0.484 300 Q N 0.055 119.766 119.800 -0.149 0.000 2.030 300 Q HA -0.105 4.235 4.340 0.000 0.000 0.204 300 Q C 2.365 178.420 176.000 0.091 0.000 0.986 300 Q CA 0.914 56.590 55.803 -0.211 0.000 0.843 300 Q CB -0.087 28.484 28.738 -0.278 0.000 0.904 300 Q HN 0.319 nan 8.270 nan 0.000 0.420 301 I N 0.421 121.026 120.570 0.057 0.000 2.208 301 I HA -0.316 3.854 4.170 0.000 0.000 0.245 301 I C 2.311 178.475 176.117 0.078 0.000 1.097 301 I CA 1.083 62.428 61.300 0.075 0.000 1.363 301 I CB -0.304 37.720 38.000 0.040 0.000 1.051 301 I HN 0.209 nan 8.210 nan 0.000 0.413 302 A N 0.458 123.315 122.820 0.062 0.000 1.969 302 A HA -0.095 4.225 4.320 0.000 0.000 0.218 302 A C 2.246 179.886 177.584 0.093 0.000 1.169 302 A CA 1.135 53.212 52.037 0.066 0.000 0.635 302 A CB -0.630 18.399 19.000 0.049 0.000 0.810 302 A HN 0.387 nan 8.150 nan 0.000 0.445 303 L N -0.928 120.368 121.223 0.121 0.000 2.109 303 L HA -0.099 4.241 4.340 0.000 0.000 0.207 303 L C 2.414 179.373 176.870 0.148 0.000 1.086 303 L CA 0.825 55.758 54.840 0.154 0.000 0.760 303 L CB -0.468 41.728 42.059 0.227 0.000 0.910 303 L HN 0.331 nan 8.230 nan 0.000 0.437 304 L N -0.584 120.740 121.223 0.169 0.000 2.156 304 L HA -0.131 4.209 4.340 0.000 0.000 0.208 304 L C 2.614 179.540 176.870 0.094 0.000 1.095 304 L CA 0.946 55.855 54.840 0.115 0.000 0.770 304 L CB -0.384 41.743 42.059 0.113 0.000 0.914 304 L HN 0.158 nan 8.230 nan 0.000 0.439 305 K N 0.061 120.516 120.400 0.091 0.000 2.103 305 K HA -0.165 4.155 4.320 0.000 0.000 0.207 305 K C 2.098 178.798 176.600 0.167 0.000 1.048 305 K CA 1.515 57.860 56.287 0.097 0.000 0.930 305 K CB -0.094 32.454 32.500 0.081 0.000 0.716 305 K HN 0.325 nan 8.250 nan 0.000 0.444 306 A N 0.811 123.715 122.820 0.140 0.000 1.911 306 A HA -0.066 4.254 4.320 0.000 0.000 0.212 306 A C 2.048 179.714 177.584 0.137 0.000 1.189 306 A CA 1.344 53.465 52.037 0.140 0.000 0.639 306 A CB -0.234 18.828 19.000 0.103 0.000 0.839 306 A HN 0.335 nan 8.150 nan 0.000 0.449 307 S N -1.291 114.477 115.700 0.113 0.000 2.527 307 S HA -0.049 4.421 4.470 0.000 0.000 0.222 307 S C 1.650 176.314 174.600 0.105 0.000 0.985 307 S CA 1.322 59.574 58.200 0.086 0.000 0.921 307 S CB -0.634 62.595 63.200 0.048 0.000 0.772 307 S HN 0.389 nan 8.310 nan 0.000 0.529 308 T N 2.843 117.493 114.554 0.159 0.000 2.674 308 T HA -0.011 4.339 4.350 0.000 0.000 0.265 308 T C 1.601 176.443 174.700 0.236 0.000 1.039 308 T CA 1.554 63.769 62.100 0.192 0.000 1.150 308 T CB -0.497 68.497 68.868 0.211 0.000 0.864 308 T HN 0.398 nan 8.240 nan 0.000 0.427 309 I N 1.389 122.139 120.570 0.299 0.000 2.208 309 I HA -0.144 4.026 4.170 0.000 0.000 0.245 309 I C 2.213 178.348 176.117 0.029 0.000 1.097 309 I CA 1.640 63.000 61.300 0.101 0.000 1.363 309 I CB -0.382 37.555 38.000 -0.106 0.000 1.051 309 I HN 0.323 nan 8.210 nan 0.000 0.413 310 E N 0.235 120.461 120.200 0.043 0.000 2.077 310 E HA -0.221 4.129 4.350 0.000 0.000 0.193 310 E C 2.336 178.961 176.600 0.042 0.000 0.989 310 E CA 1.792 58.197 56.400 0.008 0.000 0.800 310 E CB -0.289 29.416 29.700 0.008 0.000 0.746 310 E HN 0.533 nan 8.360 nan 0.000 0.452 311 I N 0.724 121.328 120.570 0.057 0.000 2.208 311 I HA -0.309 3.861 4.170 0.000 0.000 0.245 311 I C 2.480 178.636 176.117 0.065 0.000 1.097 311 I CA 1.156 62.486 61.300 0.050 0.000 1.363 311 I CB -0.187 37.825 38.000 0.021 0.000 1.051 311 I HN 0.156 nan 8.210 nan 0.000 0.413 312 M N -0.100 119.549 119.600 0.080 0.000 2.149 312 M HA -0.236 4.244 4.480 0.000 0.000 0.261 312 M C 2.278 178.626 176.300 0.081 0.000 1.064 312 M CA 1.882 57.242 55.300 0.099 0.000 1.102 312 M CB -0.320 32.331 32.600 0.087 0.000 1.369 312 M HN 0.222 nan 8.290 nan 0.000 0.408 313 L N -0.593 120.663 121.223 0.056 0.000 2.093 313 L HA -0.201 4.139 4.340 0.000 0.000 0.208 313 L C 2.247 179.279 176.870 0.270 0.000 1.085 313 L CA 0.446 55.335 54.840 0.082 0.000 0.755 313 L CB -0.430 41.592 42.059 -0.062 0.000 0.904 313 L HN 0.269 nan 8.230 nan 0.000 0.435 314 L N -0.471 120.912 121.223 0.267 0.000 2.083 314 L HA -0.176 4.164 4.340 0.000 0.000 0.209 314 L C 2.620 179.582 176.870 0.153 0.000 1.083 314 L CA 1.696 56.734 54.840 0.330 0.000 0.752 314 L CB -1.008 41.219 42.059 0.280 0.000 0.899 314 L HN 0.270 nan 8.230 nan 0.000 0.433 315 E N -1.101 119.141 120.200 0.071 0.000 2.112 315 E HA -0.084 4.266 4.350 0.000 0.000 0.190 315 E C 2.067 178.695 176.600 0.046 0.000 0.979 315 E CA 1.167 57.558 56.400 -0.016 0.000 0.814 315 E CB -0.088 29.631 29.700 0.033 0.000 0.762 315 E HN 0.409 nan 8.360 nan 0.000 0.460 316 T N 1.456 116.076 114.554 0.110 0.000 2.652 316 T HA -0.172 4.178 4.350 0.000 0.000 0.267 316 T C 1.943 176.652 174.700 0.015 0.000 1.039 316 T CA 1.785 63.929 62.100 0.073 0.000 1.153 316 T CB -0.244 68.627 68.868 0.005 0.000 0.863 316 T HN 0.261 nan 8.240 nan 0.000 0.428 317 A N 1.526 124.355 122.820 0.016 0.000 1.933 317 A HA -0.100 4.220 4.320 0.000 0.000 0.218 317 A C 2.282 179.867 177.584 0.001 0.000 1.175 317 A CA 1.743 53.749 52.037 -0.051 0.000 0.628 317 A CB -0.599 18.299 19.000 -0.170 0.000 0.814 317 A HN 0.440 nan 8.150 nan 0.000 0.444 318 R N -0.607 119.837 120.500 -0.093 0.000 2.152 318 R HA -0.039 4.301 4.340 0.000 0.000 0.232 318 R C 1.748 177.958 176.300 -0.150 0.000 1.117 318 R CA 1.411 57.322 56.100 -0.316 0.000 0.981 318 R CB -0.138 29.640 30.300 -0.869 0.000 0.870 318 R HN 0.444 nan 8.270 nan 0.000 0.451 319 R N -0.861 119.604 120.500 -0.058 0.000 2.334 319 R HA 0.029 4.369 4.340 0.000 0.000 0.216 319 R C -0.403 175.929 176.300 0.054 0.000 0.905 319 R CA -0.332 55.764 56.100 -0.007 0.000 1.064 319 R CB 0.210 30.529 30.300 0.031 0.000 1.046 319 R HN 0.096 nan 8.270 nan 0.000 0.508 320 Y N 1.515 121.781 120.300 -0.057 0.000 2.497 320 Y HA 0.053 4.603 4.550 0.000 0.000 0.334 320 Y C -0.282 175.621 175.900 0.004 0.000 1.199 320 Y CA -0.392 57.681 58.100 -0.046 0.000 1.425 320 Y CB 0.413 38.810 38.460 -0.106 0.000 1.291 320 Y HN -0.088 nan 8.280 nan 0.000 0.562 321 N N 3.898 122.129 118.700 -0.782 0.000 2.448 321 N HA 0.074 4.814 4.740 0.000 0.000 0.279 321 N C -0.484 174.540 175.510 -0.810 0.000 1.025 321 N CA -0.438 52.280 53.050 -0.554 0.000 0.898 321 N CB 0.533 38.867 38.487 -0.254 0.000 1.303 321 N HN 0.898 nan 8.380 nan 0.000 0.495 322 H N 2.699 121.389 119.070 -0.634 0.000 2.548 322 H HA 0.231 4.787 4.556 0.000 0.000 0.268 322 H C 0.888 176.131 175.328 -0.141 0.000 0.975 322 H CA 1.247 57.090 56.048 -0.342 0.000 1.195 322 H CB 0.635 30.390 29.762 -0.010 0.000 1.397 322 H HN 0.682 nan 8.280 nan 0.000 0.572 323 E N -0.873 119.222 120.200 -0.176 0.000 2.047 323 E HA -0.126 4.224 4.350 0.000 0.000 0.191 323 E C 1.758 178.271 176.600 -0.145 0.000 0.987 323 E CA 1.809 58.115 56.400 -0.157 0.000 0.799 323 E CB 0.143 29.784 29.700 -0.098 0.000 0.752 323 E HN 0.601 nan 8.360 nan 0.000 0.449 324 T N -2.459 112.016 114.554 -0.132 0.000 3.044 324 T HA 0.071 4.421 4.350 0.000 0.000 0.250 324 T C 0.237 174.923 174.700 -0.024 0.000 1.081 324 T CA 0.095 62.151 62.100 -0.073 0.000 1.040 324 T CB 0.050 68.883 68.868 -0.059 0.000 0.962 324 T HN 0.144 nan 8.240 nan 0.000 0.506 325 E N -0.042 120.131 120.200 -0.045 0.000 2.389 325 E HA -0.159 4.191 4.350 0.000 0.000 0.243 325 E C -0.784 176.033 176.600 0.362 0.000 1.154 325 E CA 0.051 56.576 56.400 0.208 0.000 0.723 325 E CB -2.498 27.347 29.700 0.241 0.000 1.261 325 E HN 0.583 nan 8.360 nan 0.000 0.390 326 C N 0.119 119.513 119.300 0.156 0.000 2.712 326 C HA 0.665 5.125 4.460 0.000 0.000 0.308 326 C C 0.359 175.471 174.990 0.203 0.000 1.201 326 C CA -0.781 58.388 59.018 0.252 0.000 1.554 326 C CB 1.034 28.840 27.740 0.111 0.000 2.117 326 C HN 0.340 nan 8.230 nan 0.000 0.480 327 I N 1.875 122.629 120.570 0.307 0.000 2.392 327 I HA 0.348 4.518 4.170 0.000 0.000 0.295 327 I C 0.519 176.795 176.117 0.265 0.000 0.985 327 I CA 0.680 62.132 61.300 0.253 0.000 1.221 327 I CB 1.684 39.817 38.000 0.222 0.000 1.366 327 I HN 0.635 nan 8.210 nan 0.000 0.467 328 T N 6.103 120.776 114.554 0.200 0.000 2.875 328 T HA 0.529 4.879 4.350 0.000 0.000 0.284 328 T C -0.927 173.979 174.700 0.343 0.000 0.995 328 T CA -0.159 62.056 62.100 0.192 0.000 1.060 328 T CB 0.651 69.558 68.868 0.066 0.000 0.967 328 T HN 0.183 nan 8.240 nan 0.000 0.476 329 F N 1.559 121.583 119.950 0.123 0.000 2.613 329 F HA 0.531 5.058 4.527 -0.000 0.000 0.310 329 F C 0.496 176.299 175.800 0.005 0.000 1.085 329 F CA -1.014 57.031 58.000 0.075 0.000 0.945 329 F CB 1.094 40.168 39.000 0.123 0.000 1.298 329 F HN 0.577 nan 8.300 nan 0.000 0.455 330 L N 4.029 125.029 121.223 -0.370 0.000 3.737 330 L HA -0.245 4.095 4.340 0.000 0.000 0.418 330 L C 1.266 178.007 176.870 -0.216 0.000 1.216 330 L CA 2.031 56.691 54.840 -0.301 0.000 0.915 330 L CB -2.844 39.097 42.059 -0.197 0.000 1.834 330 L HN 1.022 nan 8.230 nan 0.000 0.943 331 K N -3.641 116.652 120.400 -0.177 0.000 5.103 331 K HA -0.260 4.060 4.320 0.000 0.000 0.455 331 K C 1.083 177.622 176.600 -0.101 0.000 0.360 331 K CA 1.935 58.145 56.287 -0.128 0.000 1.953 331 K CB -1.417 31.051 32.500 -0.052 0.000 0.621 331 K HN 0.836 nan 8.250 nan 0.000 0.595 332 D N -1.037 119.274 120.400 -0.149 0.000 2.531 332 D HA 0.242 4.882 4.640 0.000 0.000 0.263 332 D C 0.385 176.730 176.300 0.075 0.000 1.057 332 D CA 0.156 54.117 54.000 -0.065 0.000 0.909 332 D CB 0.367 41.120 40.800 -0.078 0.000 1.236 332 D HN 0.118 nan 8.370 nan 0.000 0.494 333 F N 1.759 121.718 119.950 0.014 0.000 2.429 333 F HA 0.226 4.753 4.527 0.000 0.000 0.348 333 F C 1.095 176.729 175.800 -0.276 0.000 1.109 333 F CA -0.292 57.638 58.000 -0.117 0.000 1.232 333 F CB 1.197 40.213 39.000 0.026 0.000 1.157 333 F HN -0.235 nan 8.300 nan 0.000 0.564 334 T N -0.033 114.298 114.554 -0.372 0.000 2.893 334 T HA 0.611 4.961 4.350 0.000 0.000 0.291 334 T C -1.310 172.907 174.700 -0.804 0.000 1.028 334 T CA -0.814 61.055 62.100 -0.386 0.000 0.995 334 T CB 1.590 70.379 68.868 -0.130 0.000 1.051 334 T HN 0.381 nan 8.240 nan 0.000 0.470 335 Y N 0.644 120.998 120.300 0.090 0.000 2.462 335 Y HA 0.643 5.193 4.550 0.000 0.000 0.346 335 Y C 0.702 176.807 175.900 0.342 0.000 0.976 335 Y CA -1.008 57.175 58.100 0.138 0.000 1.044 335 Y CB 2.354 40.930 38.460 0.193 0.000 1.230 335 Y HN 1.010 nan 8.280 nan 0.000 0.455 336 S N 0.691 116.647 115.700 0.427 0.000 2.722 336 S HA 0.419 4.889 4.470 0.000 0.000 0.292 336 S C 0.755 175.550 174.600 0.325 0.000 1.135 336 S CA -0.935 57.474 58.200 0.347 0.000 1.003 336 S CB 1.734 65.034 63.200 0.167 0.000 1.067 336 S HN 0.762 nan 8.310 nan 0.000 0.546 337 K N 0.268 120.527 120.400 -0.235 0.000 2.107 337 K HA -0.198 4.122 4.320 0.000 0.000 0.211 337 K C 1.034 177.667 176.600 0.055 0.000 1.049 337 K CA 2.249 58.248 56.287 -0.479 0.000 0.927 337 K CB -0.348 31.740 32.500 -0.687 0.000 0.714 337 K HN 0.583 nan 8.250 nan 0.000 0.452 338 D N 0.283 120.755 120.400 0.121 0.000 2.234 338 D HA -0.084 4.556 4.640 0.000 0.000 0.205 338 D C 1.380 177.886 176.300 0.344 0.000 0.962 338 D CA 0.851 54.981 54.000 0.218 0.000 0.855 338 D CB -0.152 40.740 40.800 0.152 0.000 0.951 338 D HN 0.137 nan 8.370 nan 0.000 0.500 339 D N -0.036 120.615 120.400 0.418 0.000 2.097 339 D HA -0.129 4.511 4.640 0.000 0.000 0.195 339 D C 1.882 178.503 176.300 0.534 0.000 0.989 339 D CA 0.577 54.911 54.000 0.557 0.000 0.827 339 D CB -0.480 40.568 40.800 0.413 0.000 0.966 339 D HN 0.185 nan 8.370 nan 0.000 0.456 340 F N 0.392 120.579 119.950 0.395 0.000 2.120 340 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 340 F C 2.455 178.361 175.800 0.177 0.000 1.095 340 F CA 1.376 59.570 58.000 0.323 0.000 1.249 340 F CB -0.564 38.678 39.000 0.404 0.000 0.995 340 F HN 0.136 nan 8.300 nan 0.000 0.480 341 H N -0.243 119.002 119.070 0.291 0.000 2.470 341 H HA 0.068 4.624 4.556 -0.000 0.000 0.289 341 H C 2.172 177.558 175.328 0.097 0.000 1.033 341 H CA 1.294 57.439 56.048 0.161 0.000 1.331 341 H CB 0.002 29.834 29.762 0.117 0.000 1.414 341 H HN 0.050 nan 8.280 nan 0.000 0.545 342 R N -0.486 120.046 120.500 0.053 0.000 2.235 342 R HA 0.121 4.461 4.340 0.000 0.000 0.213 342 R C 1.737 177.943 176.300 -0.157 0.000 1.059 342 R CA 0.698 56.768 56.100 -0.050 0.000 0.997 342 R CB 0.191 30.553 30.300 0.105 0.000 0.884 342 R HN 0.295 nan 8.270 nan 0.000 0.462 343 A N -0.113 122.606 122.820 -0.168 0.000 2.278 343 A HA 0.244 4.564 4.320 0.000 0.000 0.212 343 A C 1.306 178.817 177.584 -0.121 0.000 1.213 343 A CA 0.662 52.538 52.037 -0.269 0.000 0.840 343 A CB -0.053 18.480 19.000 -0.778 0.000 0.866 343 A HN 0.405 nan 8.150 nan 0.000 0.489 344 G N -1.071 107.637 108.800 -0.153 0.000 2.176 344 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 344 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 344 G C 0.177 175.065 174.900 -0.021 0.000 0.979 344 G CA 0.256 45.269 45.100 -0.145 0.000 0.641 344 G HN 0.451 nan 8.290 nan 0.000 0.530 345 L N 0.912 122.197 121.223 0.103 0.000 2.452 345 L HA 0.414 4.754 4.340 0.000 0.000 0.267 345 L C 1.211 178.257 176.870 0.294 0.000 1.188 345 L CA -0.274 54.723 54.840 0.261 0.000 0.821 345 L CB 0.496 42.821 42.059 0.443 0.000 1.102 345 L HN 0.579 nan 8.230 nan 0.000 0.470 346 Q N 0.467 120.443 119.800 0.294 0.000 2.193 346 Q HA 0.282 4.622 4.340 0.000 0.000 0.246 346 Q C 0.338 176.486 176.000 0.248 0.000 0.959 346 Q CA -0.872 55.086 55.803 0.258 0.000 0.904 346 Q CB 1.875 30.720 28.738 0.178 0.000 1.238 346 Q HN 0.363 nan 8.270 nan 0.000 0.469 347 V N 1.372 121.380 119.914 0.157 0.000 2.759 347 V HA -0.213 3.907 4.120 0.000 0.000 0.256 347 V C 1.452 177.611 176.094 0.107 0.000 1.080 347 V CA 1.951 64.302 62.300 0.086 0.000 1.101 347 V CB -0.625 31.198 31.823 0.000 0.000 0.698 347 V HN 0.769 nan 8.190 nan 0.000 0.477 348 E N -0.786 119.496 120.200 0.136 0.000 2.333 348 E HA -0.165 4.185 4.350 0.000 0.000 0.198 348 E C 1.634 178.367 176.600 0.221 0.000 1.007 348 E CA 1.058 57.541 56.400 0.138 0.000 0.845 348 E CB -0.127 29.641 29.700 0.114 0.000 0.766 348 E HN 0.672 nan 8.360 nan 0.000 0.507 349 F N -0.594 119.406 119.950 0.083 0.000 2.514 349 F HA 0.273 4.800 4.527 -0.000 0.000 0.281 349 F C 1.514 177.382 175.800 0.113 0.000 1.060 349 F CA 0.005 58.064 58.000 0.097 0.000 1.397 349 F CB -0.049 39.034 39.000 0.138 0.000 1.129 349 F HN -0.108 nan 8.300 nan 0.000 0.620 350 I N 0.728 121.330 120.570 0.053 0.000 2.142 350 I HA -0.339 3.831 4.170 0.000 0.000 0.240 350 I C 1.978 178.084 176.117 -0.018 0.000 1.078 350 I CA 1.446 62.717 61.300 -0.047 0.000 1.343 350 I CB -0.669 37.362 38.000 0.052 0.000 1.046 350 I HN 0.131 nan 8.210 nan 0.000 0.405 351 N N 0.826 119.527 118.700 0.002 0.000 2.043 351 N HA -0.143 4.597 4.740 0.000 0.000 0.193 351 N C -0.737 174.791 175.510 0.029 0.000 1.037 351 N CA 1.588 54.643 53.050 0.007 0.000 0.851 351 N CB -1.803 36.684 38.487 0.001 0.000 1.027 351 N HN 0.226 nan 8.380 nan 0.000 0.422 352 P HA -0.072 nan 4.420 nan 0.000 0.217 352 P C 1.451 178.742 177.300 -0.015 0.000 1.148 352 P CA 0.893 64.003 63.100 0.016 0.000 0.828 352 P CB 0.041 31.760 31.700 0.033 0.000 0.783 353 I N -2.376 118.129 120.570 -0.108 0.000 2.202 353 I HA -0.232 3.938 4.170 0.000 0.000 0.242 353 I C 2.027 178.002 176.117 -0.237 0.000 1.091 353 I CA 1.437 62.606 61.300 -0.218 0.000 1.368 353 I CB -0.503 37.221 38.000 -0.459 0.000 1.058 353 I HN -0.158 nan 8.210 nan 0.000 0.410 354 F N 0.789 120.577 119.950 -0.270 0.000 2.206 354 F HA -0.171 4.356 4.527 0.000 0.000 0.298 354 F C 2.530 178.161 175.800 -0.282 0.000 1.090 354 F CA 1.321 59.132 58.000 -0.316 0.000 1.323 354 F CB -0.479 38.367 39.000 -0.255 0.000 1.028 354 F HN 0.041 nan 8.300 nan 0.000 0.492 355 E N 0.212 120.410 120.200 -0.004 0.000 2.072 355 E HA -0.239 4.111 4.350 0.000 0.000 0.191 355 E C 2.070 178.640 176.600 -0.049 0.000 0.985 355 E CA 1.183 57.564 56.400 -0.032 0.000 0.801 355 E CB -0.682 29.025 29.700 0.011 0.000 0.750 355 E HN 0.288 nan 8.360 nan 0.000 0.452 356 F N 0.827 120.679 119.950 -0.163 0.000 2.095 356 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 356 F C 2.247 177.922 175.800 -0.207 0.000 1.104 356 F CA 1.942 59.849 58.000 -0.156 0.000 1.232 356 F CB -0.699 38.217 39.000 -0.140 0.000 0.987 356 F HN -0.010 nan 8.300 nan 0.000 0.475 357 S N 0.208 115.670 115.700 -0.397 0.000 2.402 357 S HA -0.124 4.346 4.470 0.000 0.000 0.229 357 S C 2.049 176.309 174.600 -0.567 0.000 1.021 357 S CA 0.993 58.848 58.200 -0.575 0.000 0.974 357 S CB -0.307 62.428 63.200 -0.776 0.000 0.800 357 S HN 0.383 nan 8.310 nan 0.000 0.484 358 R N 1.031 121.195 120.500 -0.560 0.000 2.073 358 R HA 0.049 4.389 4.340 0.000 0.000 0.229 358 R C 2.644 178.788 176.300 -0.261 0.000 1.120 358 R CA 1.152 57.018 56.100 -0.391 0.000 0.967 358 R CB -0.489 29.635 30.300 -0.294 0.000 0.862 358 R HN 0.405 nan 8.270 nan 0.000 0.436 359 A N 1.096 123.765 122.820 -0.251 0.000 1.877 359 A HA -0.173 4.147 4.320 0.000 0.000 0.216 359 A C 2.124 179.561 177.584 -0.245 0.000 1.186 359 A CA 1.320 53.237 52.037 -0.200 0.000 0.620 359 A CB -0.342 18.569 19.000 -0.148 0.000 0.822 359 A HN 0.127 nan 8.150 nan 0.000 0.443 360 M N -0.949 118.415 119.600 -0.393 0.000 2.213 360 M HA -0.110 4.370 4.480 0.000 0.000 0.263 360 M C 2.176 178.377 176.300 -0.165 0.000 1.062 360 M CA 1.561 56.647 55.300 -0.356 0.000 1.105 360 M CB -1.098 31.196 32.600 -0.509 0.000 1.385 360 M HN 0.576 nan 8.290 nan 0.000 0.417 361 R N 0.240 120.667 120.500 -0.121 0.000 2.115 361 R HA -0.065 4.275 4.340 0.000 0.000 0.226 361 R C 2.088 178.360 176.300 -0.048 0.000 1.100 361 R CA 0.975 57.058 56.100 -0.028 0.000 0.980 361 R CB 0.068 30.393 30.300 0.042 0.000 0.875 361 R HN 0.283 nan 8.270 nan 0.000 0.445 362 R N 0.018 120.467 120.500 -0.085 0.000 2.237 362 R HA -0.024 4.316 4.340 0.000 0.000 0.219 362 R C 2.006 178.277 176.300 -0.049 0.000 1.080 362 R CA 0.750 56.812 56.100 -0.063 0.000 0.995 362 R CB -0.037 30.220 30.300 -0.072 0.000 0.875 362 R HN 0.264 nan 8.270 nan 0.000 0.462 363 L N -0.502 120.681 121.223 -0.067 0.000 2.341 363 L HA 0.119 4.459 4.340 0.000 0.000 0.214 363 L C 0.951 177.801 176.870 -0.033 0.000 1.115 363 L CA 0.406 55.212 54.840 -0.056 0.000 0.820 363 L CB -0.100 41.903 42.059 -0.093 0.000 0.944 363 L HN 0.381 nan 8.230 nan 0.000 0.452 364 G N 1.581 110.369 108.800 -0.021 0.000 2.350 364 G HA2 -0.266 3.694 3.960 0.000 0.000 0.298 364 G HA3 -0.266 3.694 3.960 0.000 0.000 0.298 364 G C 0.091 175.006 174.900 0.024 0.000 1.037 364 G CA -0.167 44.941 45.100 0.015 0.000 1.074 364 G HN 0.213 nan 8.290 nan 0.000 0.511 365 L N 0.409 121.629 121.223 -0.005 0.000 2.426 365 L HA 0.368 4.708 4.340 0.000 0.000 0.271 365 L C 1.006 177.946 176.870 0.116 0.000 1.169 365 L CA -0.368 54.454 54.840 -0.029 0.000 0.836 365 L CB 0.298 42.139 42.059 -0.363 0.000 1.112 365 L HN 0.547 nan 8.230 nan 0.000 0.465 366 D N 0.203 120.667 120.400 0.106 0.000 2.511 366 D HA 0.092 4.732 4.640 0.000 0.000 0.276 366 D C 0.370 176.754 176.300 0.141 0.000 1.220 366 D CA -0.574 53.500 54.000 0.124 0.000 1.077 366 D CB 0.625 41.497 40.800 0.120 0.000 1.126 366 D HN 0.341 nan 8.370 nan 0.000 0.583 367 D N -0.679 119.771 120.400 0.083 0.000 2.117 367 D HA -0.098 4.542 4.640 0.000 0.000 0.198 367 D C 2.029 178.339 176.300 0.016 0.000 0.982 367 D CA 1.908 55.942 54.000 0.056 0.000 0.828 367 D CB -0.657 40.149 40.800 0.010 0.000 0.967 367 D HN 0.512 nan 8.370 nan 0.000 0.464 368 A N 1.111 123.888 122.820 -0.071 0.000 1.908 368 A HA -0.242 4.078 4.320 0.000 0.000 0.218 368 A C 2.094 179.516 177.584 -0.270 0.000 1.181 368 A CA 1.682 53.590 52.037 -0.216 0.000 0.627 368 A CB -0.552 18.177 19.000 -0.451 0.000 0.818 368 A HN 0.224 nan 8.150 nan 0.000 0.445 369 E N -1.756 118.283 120.200 -0.268 0.000 2.072 369 E HA -0.160 4.190 4.350 0.000 0.000 0.190 369 E C 1.851 178.381 176.600 -0.118 0.000 0.982 369 E CA 1.229 57.503 56.400 -0.211 0.000 0.803 369 E CB -0.271 29.338 29.700 -0.151 0.000 0.755 369 E HN 0.794 nan 8.360 nan 0.000 0.453 370 Y N 0.711 120.966 120.300 -0.076 0.000 2.181 370 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 370 Y C 2.372 178.236 175.900 -0.060 0.000 1.146 370 Y CA 1.086 59.151 58.100 -0.059 0.000 1.164 370 Y CB -0.145 38.273 38.460 -0.071 0.000 0.982 370 Y HN 0.068 nan 8.280 nan 0.000 0.515 371 A N 0.127 123.009 122.820 0.102 0.000 1.845 371 A HA -0.199 4.121 4.320 0.000 0.000 0.215 371 A C 2.190 179.815 177.584 0.068 0.000 1.195 371 A CA 1.716 53.793 52.037 0.067 0.000 0.616 371 A CB -1.188 17.851 19.000 0.066 0.000 0.832 371 A HN 0.465 nan 8.150 nan 0.000 0.443 372 L N -1.236 120.016 121.223 0.048 0.000 2.081 372 L HA -0.214 4.126 4.340 0.000 0.000 0.212 372 L C 2.541 179.450 176.870 0.064 0.000 1.080 372 L CA 1.105 55.993 54.840 0.080 0.000 0.754 372 L CB -0.436 41.673 42.059 0.084 0.000 0.893 372 L HN 0.403 nan 8.230 nan 0.000 0.433 373 L N -0.504 120.744 121.223 0.042 0.000 2.156 373 L HA -0.119 4.221 4.340 0.000 0.000 0.208 373 L C 2.179 179.073 176.870 0.040 0.000 1.095 373 L CA 1.529 56.392 54.840 0.039 0.000 0.770 373 L CB -0.194 41.860 42.059 -0.008 0.000 0.914 373 L HN 0.090 nan 8.230 nan 0.000 0.439 374 I N -1.087 119.508 120.570 0.042 0.000 2.252 374 I HA -0.248 3.922 4.170 0.000 0.000 0.245 374 I C 2.530 178.638 176.117 -0.016 0.000 1.102 374 I CA 1.070 62.387 61.300 0.029 0.000 1.385 374 I CB -0.498 37.505 38.000 0.006 0.000 1.064 374 I HN 0.259 nan 8.210 nan 0.000 0.414 375 A N 1.076 123.855 122.820 -0.069 0.000 1.883 375 A HA -0.194 4.126 4.320 0.000 0.000 0.217 375 A C 2.303 179.767 177.584 -0.200 0.000 1.186 375 A CA 1.590 53.438 52.037 -0.315 0.000 0.624 375 A CB -0.904 17.685 19.000 -0.685 0.000 0.822 375 A HN 0.373 nan 8.150 nan 0.000 0.444 376 I N 0.064 120.623 120.570 -0.019 0.000 2.163 376 I HA -0.300 3.870 4.170 0.000 0.000 0.243 376 I C 2.541 178.707 176.117 0.082 0.000 1.085 376 I CA 1.590 62.962 61.300 0.120 0.000 1.347 376 I CB -0.474 37.611 38.000 0.142 0.000 1.044 376 I HN 0.483 nan 8.210 nan 0.000 0.408 377 N N 1.485 120.202 118.700 0.028 0.000 2.166 377 N HA -0.178 4.562 4.740 0.000 0.000 0.186 377 N C 1.956 177.463 175.510 -0.005 0.000 1.019 377 N CA 1.479 54.544 53.050 0.025 0.000 0.856 377 N CB -0.002 38.499 38.487 0.023 0.000 0.993 377 N HN 0.323 nan 8.380 nan 0.000 0.426 378 I N -0.057 120.444 120.570 -0.115 0.000 2.202 378 I HA -0.206 3.964 4.170 0.000 0.000 0.242 378 I C 0.681 176.724 176.117 -0.123 0.000 1.091 378 I CA 0.891 62.063 61.300 -0.213 0.000 1.368 378 I CB -0.256 37.439 38.000 -0.509 0.000 1.058 378 I HN -0.010 nan 8.210 nan 0.000 0.410 379 F N 1.339 121.347 119.950 0.096 0.000 2.783 379 F HA 0.102 4.629 4.527 0.000 0.000 0.338 379 F C 0.725 176.580 175.800 0.091 0.000 1.178 379 F CA -0.453 57.613 58.000 0.111 0.000 1.343 379 F CB -0.392 38.684 39.000 0.128 0.000 1.496 379 F HN -0.118 nan 8.300 nan 0.000 0.583 380 S N 0.866 116.694 115.700 0.214 0.000 2.411 380 S HA 0.339 4.809 4.470 0.000 0.000 0.294 380 S C 1.114 175.796 174.600 0.137 0.000 1.115 380 S CA -0.459 57.830 58.200 0.149 0.000 1.071 380 S CB 1.451 64.712 63.200 0.101 0.000 0.967 380 S HN 0.541 nan 8.310 nan 0.000 0.488 381 A N 2.659 125.552 122.820 0.121 0.000 2.119 381 A HA -0.064 4.256 4.320 0.000 0.000 0.217 381 A C 1.536 179.162 177.584 0.071 0.000 1.153 381 A CA 0.997 53.091 52.037 0.095 0.000 0.692 381 A CB -0.162 18.883 19.000 0.075 0.000 0.799 381 A HN 0.800 nan 8.150 nan 0.000 0.458 382 D N -0.693 119.747 120.400 0.066 0.000 2.395 382 D HA 0.027 4.667 4.640 0.000 0.000 0.226 382 D C 0.130 176.460 176.300 0.049 0.000 1.146 382 D CA -0.363 53.667 54.000 0.050 0.000 0.830 382 D CB -0.158 40.667 40.800 0.043 0.000 0.958 382 D HN 0.037 nan 8.370 nan 0.000 0.501 383 R N 1.240 121.776 120.500 0.060 0.000 2.738 383 R HA 0.316 4.657 4.340 0.000 0.000 0.268 383 R C -2.197 174.133 176.300 0.049 0.000 1.062 383 R CA -1.668 54.467 56.100 0.059 0.000 1.158 383 R CB -0.857 29.486 30.300 0.072 0.000 1.046 383 R HN 0.105 nan 8.270 nan 0.000 0.493 384 P HA 0.085 nan 4.420 nan 0.000 0.268 384 P C -0.500 176.823 177.300 0.039 0.000 1.205 384 P CA 0.122 63.246 63.100 0.039 0.000 0.771 384 P CB 0.246 31.970 31.700 0.040 0.000 0.858 385 N N -1.396 117.323 118.700 0.031 0.000 2.741 385 N HA -0.144 4.596 4.740 0.000 0.000 0.251 385 N C -0.648 174.877 175.510 0.026 0.000 1.112 385 N CA 0.142 53.208 53.050 0.027 0.000 0.750 385 N CB -2.049 36.454 38.487 0.026 0.000 1.119 385 N HN 0.103 nan 8.380 nan 0.000 0.561 386 V N 0.976 120.908 119.914 0.031 0.000 2.508 386 V HA 0.023 4.143 4.120 0.000 0.000 0.281 386 V C 1.348 177.454 176.094 0.019 0.000 1.041 386 V CA 0.354 62.672 62.300 0.029 0.000 1.016 386 V CB 1.573 33.421 31.823 0.042 0.000 0.984 386 V HN 0.271 nan 8.190 nan 0.000 0.478 387 Q N 2.566 122.373 119.800 0.011 0.000 2.352 387 Q HA 0.210 4.550 4.340 0.000 0.000 0.212 387 Q C 0.113 176.115 176.000 0.004 0.000 0.888 387 Q CA 0.371 56.178 55.803 0.006 0.000 0.934 387 Q CB 0.730 29.469 28.738 0.001 0.000 1.093 387 Q HN 0.753 nan 8.270 nan 0.000 0.523 388 E N 0.569 120.772 120.200 0.004 0.000 3.666 388 E HA 0.105 4.455 4.350 0.000 0.000 0.230 388 E C -2.167 174.438 176.600 0.008 0.000 1.235 388 E CA -1.350 55.050 56.400 0.001 0.000 1.096 388 E CB 1.149 30.843 29.700 -0.010 0.000 1.287 388 E HN 0.058 nan 8.360 nan 0.000 0.406 389 P HA -0.147 nan 4.420 nan 0.000 0.216 389 P C 1.618 178.932 177.300 0.023 0.000 1.153 389 P CA 1.073 64.190 63.100 0.029 0.000 0.848 389 P CB 0.210 31.928 31.700 0.030 0.000 0.787 390 G N 1.168 109.975 108.800 0.012 0.000 2.606 390 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 390 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 390 G C 1.701 176.595 174.900 -0.010 0.000 1.152 390 G CA 0.846 45.947 45.100 0.003 0.000 0.765 390 G HN 0.195 nan 8.290 nan 0.000 0.595 391 R N 0.024 120.514 120.500 -0.017 0.000 2.148 391 R HA 0.049 4.389 4.340 0.000 0.000 0.227 391 R C 2.613 178.877 176.300 -0.061 0.000 1.103 391 R CA 0.767 56.843 56.100 -0.041 0.000 0.983 391 R CB -0.921 29.355 30.300 -0.041 0.000 0.874 391 R HN 0.433 nan 8.270 nan 0.000 0.451 392 V N 0.876 120.783 119.914 -0.013 0.000 2.302 392 V HA -0.171 3.949 4.120 0.000 0.000 0.243 392 V C 2.338 178.432 176.094 0.001 0.000 1.036 392 V CA 1.572 63.888 62.300 0.026 0.000 1.020 392 V CB -0.503 31.399 31.823 0.131 0.000 0.657 392 V HN 0.273 nan 8.190 nan 0.000 0.453 393 E N 0.219 120.438 120.200 0.031 0.000 2.169 393 E HA -0.315 4.035 4.350 0.000 0.000 0.202 393 E C 2.152 178.748 176.600 -0.007 0.000 1.016 393 E CA 1.712 58.131 56.400 0.033 0.000 0.817 393 E CB -0.244 29.474 29.700 0.031 0.000 0.736 393 E HN 0.591 nan 8.360 nan 0.000 0.462 394 A N 0.236 123.027 122.820 -0.049 0.000 1.929 394 A HA -0.100 4.220 4.320 0.000 0.000 0.216 394 A C 2.107 179.616 177.584 -0.126 0.000 1.176 394 A CA 0.888 52.883 52.037 -0.070 0.000 0.628 394 A CB -0.398 18.560 19.000 -0.071 0.000 0.816 394 A HN 0.265 nan 8.150 nan 0.000 0.444 395 L N -0.980 120.095 121.223 -0.247 0.000 2.156 395 L HA -0.166 4.174 4.340 0.000 0.000 0.208 395 L C 2.818 179.570 176.870 -0.196 0.000 1.095 395 L CA 1.411 55.986 54.840 -0.441 0.000 0.770 395 L CB -0.419 40.970 42.059 -1.116 0.000 0.914 395 L HN 0.560 nan 8.230 nan 0.000 0.439 396 Q N 0.133 119.922 119.800 -0.018 0.000 2.083 396 Q HA -0.272 4.068 4.340 0.000 0.000 0.198 396 Q C 2.212 178.359 176.000 0.245 0.000 0.969 396 Q CA 1.643 57.613 55.803 0.279 0.000 0.838 396 Q CB 0.070 28.962 28.738 0.257 0.000 0.900 396 Q HN 0.442 nan 8.270 nan 0.000 0.436 397 Q N 0.158 120.024 119.800 0.111 0.000 2.045 397 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 397 Q C -0.977 175.054 176.000 0.051 0.000 0.991 397 Q CA 2.343 58.195 55.803 0.081 0.000 0.851 397 Q CB -0.593 28.165 28.738 0.033 0.000 0.911 397 Q HN 0.331 nan 8.270 nan 0.000 0.418 398 P HA -0.179 nan 4.420 nan 0.000 0.216 398 P C 0.329 177.555 177.300 -0.123 0.000 1.150 398 P CA 1.416 64.436 63.100 -0.135 0.000 0.843 398 P CB -0.190 31.346 31.700 -0.274 0.000 0.787 399 Y N -1.204 119.150 120.300 0.091 0.000 2.293 399 Y HA -0.128 4.422 4.550 0.000 0.000 0.291 399 Y C 2.383 178.358 175.900 0.125 0.000 1.137 399 Y CA 0.535 58.705 58.100 0.118 0.000 1.202 399 Y CB -1.047 37.516 38.460 0.172 0.000 0.990 399 Y HN -0.242 nan 8.280 nan 0.000 0.537 400 V N -0.043 120.035 119.914 0.275 0.000 2.358 400 V HA -0.257 3.863 4.120 0.000 0.000 0.246 400 V C 1.988 178.184 176.094 0.169 0.000 1.047 400 V CA 1.924 64.382 62.300 0.264 0.000 1.035 400 V CB -0.478 31.496 31.823 0.251 0.000 0.658 400 V HN 0.366 nan 8.190 nan 0.000 0.452 401 E N 0.044 120.297 120.200 0.088 0.000 2.118 401 E HA -0.205 4.145 4.350 0.000 0.000 0.195 401 E C 2.294 178.885 176.600 -0.015 0.000 0.992 401 E CA 1.319 57.725 56.400 0.010 0.000 0.804 401 E CB -0.285 29.413 29.700 -0.004 0.000 0.741 401 E HN 0.609 nan 8.360 nan 0.000 0.458 402 A N 0.819 123.658 122.820 0.030 0.000 1.855 402 A HA -0.167 4.153 4.320 0.000 0.000 0.215 402 A C 2.113 179.743 177.584 0.077 0.000 1.191 402 A CA 1.020 53.087 52.037 0.051 0.000 0.613 402 A CB -0.603 18.442 19.000 0.075 0.000 0.829 402 A HN 0.248 nan 8.150 nan 0.000 0.442 403 L N -0.655 120.628 121.223 0.100 0.000 2.012 403 L HA -0.145 4.195 4.340 0.000 0.000 0.210 403 L C 2.263 179.055 176.870 -0.130 0.000 1.073 403 L CA 2.002 56.908 54.840 0.111 0.000 0.748 403 L CB -0.735 41.484 42.059 0.268 0.000 0.891 403 L HN 0.370 nan 8.230 nan 0.000 0.431 404 L N -0.800 120.123 121.223 -0.501 0.000 1.978 404 L HA -0.267 4.073 4.340 0.000 0.000 0.218 404 L C 2.517 179.154 176.870 -0.389 0.000 1.075 404 L CA 2.456 56.730 54.840 -0.942 0.000 0.767 404 L CB -1.183 40.443 42.059 -0.723 0.000 0.890 404 L HN 0.379 nan 8.230 nan 0.000 0.434 405 S N -1.910 113.679 115.700 -0.184 0.000 2.383 405 S HA -0.197 4.273 4.470 0.000 0.000 0.227 405 S C 1.808 176.381 174.600 -0.046 0.000 1.026 405 S CA 1.193 59.336 58.200 -0.095 0.000 0.981 405 S CB -0.703 62.467 63.200 -0.051 0.000 0.818 405 S HN 0.610 nan 8.310 nan 0.000 0.472 406 Y N 3.073 123.323 120.300 -0.084 0.000 2.097 406 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 406 Y C 2.903 178.779 175.900 -0.041 0.000 1.152 406 Y CA 2.129 60.205 58.100 -0.040 0.000 1.136 406 Y CB -0.942 37.515 38.460 -0.005 0.000 0.975 406 Y HN 0.407 nan 8.280 nan 0.000 0.498 407 T N -1.443 113.187 114.554 0.127 0.000 2.746 407 T HA -0.209 4.141 4.350 0.000 0.000 0.267 407 T C 2.005 176.679 174.700 -0.042 0.000 1.039 407 T CA 1.486 63.629 62.100 0.071 0.000 1.142 407 T CB -0.536 68.406 68.868 0.123 0.000 0.866 407 T HN 0.325 nan 8.240 nan 0.000 0.444 408 R N 0.406 120.854 120.500 -0.087 0.000 2.096 408 R HA -0.011 4.329 4.340 0.000 0.000 0.240 408 R C 2.517 178.756 176.300 -0.101 0.000 1.139 408 R CA 1.948 57.996 56.100 -0.087 0.000 0.952 408 R CB -0.498 29.741 30.300 -0.100 0.000 0.854 408 R HN 0.477 nan 8.270 nan 0.000 0.436 409 I N 0.124 120.601 120.570 -0.155 0.000 2.277 409 I HA -0.232 3.938 4.170 0.000 0.000 0.243 409 I C 2.566 178.567 176.117 -0.193 0.000 1.094 409 I CA 0.945 62.141 61.300 -0.174 0.000 1.393 409 I CB -0.194 37.680 38.000 -0.210 0.000 1.078 409 I HN 0.145 nan 8.210 nan 0.000 0.417 410 K N 1.072 121.302 120.400 -0.283 0.000 2.097 410 K HA -0.109 4.211 4.320 0.000 0.000 0.206 410 K C 0.468 177.009 176.600 -0.098 0.000 1.049 410 K CA 1.245 57.400 56.287 -0.221 0.000 0.933 410 K CB 0.282 32.632 32.500 -0.251 0.000 0.717 410 K HN 0.088 nan 8.250 nan 0.000 0.442 411 R N 0.289 120.747 120.500 -0.070 0.000 2.653 411 R HA 0.170 4.510 4.340 0.000 0.000 0.269 411 R C -2.325 173.960 176.300 -0.026 0.000 1.603 411 R CA -1.451 54.631 56.100 -0.030 0.000 1.671 411 R CB 1.165 31.465 30.300 0.001 0.000 1.300 411 R HN 0.200 nan 8.270 nan 0.000 0.668 412 P HA -0.179 nan 4.420 nan 0.000 0.218 412 P C 0.578 177.870 177.300 -0.014 0.000 1.146 412 P CA 1.296 64.379 63.100 -0.029 0.000 0.813 412 P CB 0.483 32.163 31.700 -0.032 0.000 0.778 413 Q N -0.933 118.862 119.800 -0.009 0.000 2.319 413 Q HA 0.057 4.397 4.340 0.000 0.000 0.202 413 Q C 0.153 176.157 176.000 0.006 0.000 0.896 413 Q CA 0.456 56.258 55.803 -0.002 0.000 0.942 413 Q CB 0.090 28.826 28.738 -0.003 0.000 1.083 413 Q HN 0.249 nan 8.270 nan 0.000 0.510 414 D N 0.767 121.174 120.400 0.011 0.000 2.434 414 D HA 0.094 4.734 4.640 0.000 0.000 0.275 414 D C 0.599 176.922 176.300 0.037 0.000 1.172 414 D CA -0.218 53.795 54.000 0.022 0.000 0.916 414 D CB 0.716 41.530 40.800 0.024 0.000 1.041 414 D HN -0.213 nan 8.370 nan 0.000 0.501 415 Q N 1.520 121.342 119.800 0.036 0.000 2.364 415 Q HA 0.045 4.385 4.340 0.000 0.000 0.207 415 Q C 1.536 177.582 176.000 0.076 0.000 0.970 415 Q CA 0.607 56.441 55.803 0.052 0.000 0.888 415 Q CB 0.422 29.183 28.738 0.039 0.000 0.951 415 Q HN 0.619 nan 8.270 nan 0.000 0.469 416 L N -0.036 121.223 121.223 0.059 0.000 2.592 416 L HA 0.097 4.437 4.340 0.000 0.000 0.227 416 L C 2.299 179.205 176.870 0.059 0.000 1.127 416 L CA 0.081 54.953 54.840 0.053 0.000 0.884 416 L CB -0.123 41.953 42.059 0.029 0.000 1.065 416 L HN 0.135 nan 8.230 nan 0.000 0.457 417 R N 0.330 120.879 120.500 0.081 0.000 2.073 417 R HA -0.195 4.145 4.340 0.000 0.000 0.229 417 R C 2.300 178.677 176.300 0.129 0.000 1.120 417 R CA 1.356 57.503 56.100 0.080 0.000 0.967 417 R CB -0.409 29.937 30.300 0.077 0.000 0.862 417 R HN 0.163 nan 8.270 nan 0.000 0.436 418 F N 2.361 122.320 119.950 0.015 0.000 2.069 418 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 418 F C -1.105 174.705 175.800 0.016 0.000 1.113 418 F CA 0.882 58.895 58.000 0.021 0.000 1.214 418 F CB -1.094 37.925 39.000 0.031 0.000 0.978 418 F HN 0.047 nan 8.300 nan 0.000 0.474 419 P HA -0.186 nan 4.420 nan 0.000 0.215 419 P C 1.566 178.766 177.300 -0.167 0.000 1.157 419 P CA 2.195 65.171 63.100 -0.206 0.000 0.874 419 P CB -0.181 31.488 31.700 -0.052 0.000 0.790 420 R N -1.274 119.176 120.500 -0.083 0.000 2.105 420 R HA -0.086 4.254 4.340 0.000 0.000 0.239 420 R C 2.408 178.656 176.300 -0.087 0.000 1.135 420 R CA 1.474 57.535 56.100 -0.064 0.000 0.967 420 R CB -0.672 29.607 30.300 -0.036 0.000 0.861 420 R HN 0.269 nan 8.270 nan 0.000 0.442 421 M N 0.413 119.946 119.600 -0.112 0.000 2.059 421 M HA -0.203 4.277 4.480 0.000 0.000 0.259 421 M C 2.306 178.521 176.300 -0.141 0.000 1.072 421 M CA 1.798 57.029 55.300 -0.115 0.000 1.117 421 M CB -0.428 32.131 32.600 -0.068 0.000 1.320 421 M HN 0.141 nan 8.290 nan 0.000 0.408 422 L N -0.300 120.761 121.223 -0.271 0.000 2.081 422 L HA -0.261 4.079 4.340 0.000 0.000 0.212 422 L C 2.618 179.420 176.870 -0.113 0.000 1.080 422 L CA 0.929 55.635 54.840 -0.224 0.000 0.754 422 L CB -0.707 41.143 42.059 -0.347 0.000 0.893 422 L HN 0.434 nan 8.230 nan 0.000 0.433 423 M N -0.514 119.026 119.600 -0.100 0.000 2.374 423 M HA -0.132 4.348 4.480 0.000 0.000 0.264 423 M C 2.075 178.378 176.300 0.005 0.000 1.067 423 M CA 1.352 56.625 55.300 -0.044 0.000 1.103 423 M CB -0.756 31.822 32.600 -0.037 0.000 1.402 423 M HN 0.195 nan 8.290 nan 0.000 0.444 424 K N 0.602 121.018 120.400 0.027 0.000 2.148 424 K HA 0.014 4.334 4.320 0.000 0.000 0.204 424 K C 2.001 178.661 176.600 0.100 0.000 1.050 424 K CA 0.882 57.253 56.287 0.140 0.000 0.942 424 K CB -0.547 32.064 32.500 0.185 0.000 0.724 424 K HN 0.407 nan 8.250 nan 0.000 0.446 425 L N 0.726 121.970 121.223 0.036 0.000 2.191 425 L HA -0.152 4.188 4.340 0.000 0.000 0.212 425 L C 2.346 179.213 176.870 -0.005 0.000 1.103 425 L CA 0.578 55.427 54.840 0.016 0.000 0.769 425 L CB -0.628 41.437 42.059 0.010 0.000 0.908 425 L HN -0.136 nan 8.230 nan 0.000 0.438 426 V N -1.074 118.837 119.914 -0.005 0.000 2.307 426 V HA -0.242 3.878 4.120 0.000 0.000 0.245 426 V C 2.542 178.621 176.094 -0.026 0.000 1.045 426 V CA 1.994 64.286 62.300 -0.012 0.000 1.024 426 V CB -0.367 31.451 31.823 -0.009 0.000 0.651 426 V HN 0.359 nan 8.190 nan 0.000 0.449 427 S N -0.062 115.625 115.700 -0.022 0.000 2.400 427 S HA -0.113 4.358 4.470 0.000 0.000 0.232 427 S C 1.876 176.370 174.600 -0.177 0.000 1.025 427 S CA 1.373 59.533 58.200 -0.066 0.000 0.993 427 S CB -0.352 62.846 63.200 -0.003 0.000 0.808 427 S HN 0.444 nan 8.310 nan 0.000 0.478 428 L N 0.697 121.808 121.223 -0.187 0.000 2.141 428 L HA -0.046 4.294 4.340 0.000 0.000 0.209 428 L C 2.661 179.456 176.870 -0.125 0.000 1.094 428 L CA 0.761 55.458 54.840 -0.239 0.000 0.763 428 L CB -0.253 41.713 42.059 -0.155 0.000 0.908 428 L HN 0.138 nan 8.230 nan 0.000 0.437 429 R N -0.561 119.897 120.500 -0.070 0.000 2.066 429 R HA -0.087 4.253 4.340 0.000 0.000 0.232 429 R C 2.227 178.503 176.300 -0.039 0.000 1.131 429 R CA 1.633 57.711 56.100 -0.036 0.000 0.955 429 R CB -1.293 28.997 30.300 -0.018 0.000 0.851 429 R HN 0.245 nan 8.270 nan 0.000 0.432 430 T N 1.905 116.431 114.554 -0.047 0.000 2.867 430 T HA -0.048 4.302 4.350 0.000 0.000 0.268 430 T C 1.691 176.373 174.700 -0.030 0.000 1.057 430 T CA 0.617 62.697 62.100 -0.033 0.000 1.136 430 T CB -0.062 68.790 68.868 -0.027 0.000 0.874 430 T HN -0.054 nan 8.240 nan 0.000 0.466 431 L N 1.150 122.336 121.223 -0.062 0.000 2.141 431 L HA 0.053 4.393 4.340 0.000 0.000 0.209 431 L C 2.680 179.559 176.870 0.016 0.000 1.094 431 L CA 1.267 56.092 54.840 -0.025 0.000 0.763 431 L CB -1.492 40.472 42.059 -0.160 0.000 0.908 431 L HN 0.237 nan 8.230 nan 0.000 0.437 432 S N -1.199 114.484 115.700 -0.028 0.000 2.368 432 S HA -0.175 4.295 4.470 0.000 0.000 0.225 432 S C 2.228 176.811 174.600 -0.028 0.000 1.030 432 S CA 1.742 59.934 58.200 -0.015 0.000 0.999 432 S CB -0.002 63.195 63.200 -0.005 0.000 0.844 432 S HN 0.489 nan 8.310 nan 0.000 0.459 433 S N 0.655 116.336 115.700 -0.032 0.000 2.368 433 S HA -0.046 4.425 4.470 0.000 0.000 0.224 433 S C 1.880 176.432 174.600 -0.079 0.000 1.029 433 S CA 1.313 59.481 58.200 -0.053 0.000 0.988 433 S CB -0.469 62.707 63.200 -0.039 0.000 0.838 433 S HN 0.434 nan 8.310 nan 0.000 0.462 434 V N 1.730 121.620 119.914 -0.041 0.000 2.490 434 V HA -0.213 3.907 4.120 0.000 0.000 0.250 434 V C 2.253 178.200 176.094 -0.246 0.000 1.061 434 V CA 1.884 64.162 62.300 -0.036 0.000 1.064 434 V CB -0.813 31.081 31.823 0.119 0.000 0.670 434 V HN 0.661 nan 8.190 nan 0.000 0.461 435 H N -0.047 118.741 119.070 -0.470 0.000 2.363 435 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 435 H C 2.425 177.432 175.328 -0.534 0.000 1.074 435 H CA 1.565 57.089 56.048 -0.874 0.000 1.354 435 H CB 0.275 29.613 29.762 -0.707 0.000 1.397 435 H HN 0.440 nan 8.280 nan 0.000 0.516 436 S N 0.623 116.032 115.700 -0.485 0.000 2.383 436 S HA -0.149 4.321 4.470 0.000 0.000 0.229 436 S C 1.895 176.362 174.600 -0.222 0.000 1.030 436 S CA 1.439 59.418 58.200 -0.369 0.000 1.002 436 S CB -0.162 62.927 63.200 -0.185 0.000 0.829 436 S HN 0.533 nan 8.310 nan 0.000 0.467 437 E N 0.611 120.703 120.200 -0.180 0.000 2.110 437 E HA -0.216 4.134 4.350 0.000 0.000 0.193 437 E C 2.235 178.808 176.600 -0.044 0.000 0.988 437 E CA 1.133 57.489 56.400 -0.075 0.000 0.804 437 E CB -0.108 29.553 29.700 -0.066 0.000 0.745 437 E HN 0.372 nan 8.360 nan 0.000 0.458 438 Q N 0.664 120.344 119.800 -0.199 0.000 2.046 438 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 438 Q C 2.222 178.149 176.000 -0.123 0.000 0.975 438 Q CA 2.024 57.725 55.803 -0.170 0.000 0.836 438 Q CB -0.240 28.271 28.738 -0.378 0.000 0.896 438 Q HN 0.295 nan 8.270 nan 0.000 0.428 439 V N -1.096 118.678 119.914 -0.234 0.000 2.407 439 V HA -0.148 3.972 4.120 0.000 0.000 0.248 439 V C 2.117 178.187 176.094 -0.041 0.000 1.055 439 V CA 1.798 64.023 62.300 -0.125 0.000 1.049 439 V CB -1.144 30.569 31.823 -0.184 0.000 0.662 439 V HN 0.367 nan 8.190 nan 0.000 0.455 440 F N 2.486 122.356 119.950 -0.133 0.000 2.026 440 F HA -0.017 4.510 4.527 0.000 0.000 0.296 440 F C 2.568 178.326 175.800 -0.070 0.000 1.133 440 F CA 2.170 60.119 58.000 -0.084 0.000 1.188 440 F CB -0.941 38.011 39.000 -0.081 0.000 0.968 440 F HN 0.199 nan 8.300 nan 0.000 0.476 441 A N 0.251 123.090 122.820 0.031 0.000 2.032 441 A HA -0.191 4.129 4.320 0.000 0.000 0.221 441 A C 2.283 179.788 177.584 -0.132 0.000 1.165 441 A CA 1.873 53.885 52.037 -0.042 0.000 0.645 441 A CB -1.250 17.778 19.000 0.047 0.000 0.807 441 A HN 0.562 nan 8.150 nan 0.000 0.453 442 L N -1.405 119.736 121.223 -0.136 0.000 2.217 442 L HA -0.089 4.251 4.340 0.000 0.000 0.211 442 L C 2.684 179.412 176.870 -0.237 0.000 1.107 442 L CA 0.794 55.523 54.840 -0.184 0.000 0.783 442 L CB -0.255 41.711 42.059 -0.155 0.000 0.919 442 L HN 0.356 nan 8.230 nan 0.000 0.442 443 R N -0.059 120.296 120.500 -0.242 0.000 2.189 443 R HA -0.073 4.267 4.340 0.000 0.000 0.223 443 R C 1.945 178.105 176.300 -0.233 0.000 1.092 443 R CA 0.856 56.815 56.100 -0.236 0.000 0.989 443 R CB -0.250 29.895 30.300 -0.259 0.000 0.876 443 R HN 0.363 nan 8.270 nan 0.000 0.457 444 L N 1.047 122.119 121.223 -0.252 0.000 2.551 444 L HA -0.093 4.247 4.340 0.000 0.000 0.228 444 L C 1.172 177.952 176.870 -0.150 0.000 1.153 444 L CA 0.894 55.620 54.840 -0.190 0.000 0.851 444 L CB -0.241 41.718 42.059 -0.167 0.000 0.959 444 L HN 0.199 nan 8.230 nan 0.000 0.451 445 Q N -1.208 118.489 119.800 -0.172 0.000 2.141 445 Q HA 0.136 4.476 4.340 0.000 0.000 0.248 445 Q C -0.528 175.361 176.000 -0.185 0.000 0.834 445 Q CA -0.247 55.457 55.803 -0.165 0.000 1.096 445 Q CB 0.733 29.366 28.738 -0.174 0.000 1.189 445 Q HN 0.147 nan 8.270 nan 0.000 0.471 446 D N 1.473 121.773 120.400 -0.166 0.000 3.090 446 D HA -0.121 4.519 4.640 0.000 0.000 0.215 446 D C -0.666 175.524 176.300 -0.183 0.000 1.140 446 D CA 1.063 54.976 54.000 -0.144 0.000 0.937 446 D CB -0.550 40.181 40.800 -0.113 0.000 1.108 446 D HN 0.342 nan 8.370 nan 0.000 0.420 447 K N 1.008 121.244 120.400 -0.273 0.000 2.499 447 K HA 0.273 4.593 4.320 0.000 0.000 0.215 447 K C -0.047 176.423 176.600 -0.217 0.000 1.041 447 K CA -0.382 55.649 56.287 -0.427 0.000 1.031 447 K CB 1.107 33.016 32.500 -0.985 0.000 1.479 447 K HN -0.045 nan 8.250 nan 0.000 0.518 448 K N 2.158 122.537 120.400 -0.035 0.000 2.205 448 K HA 0.296 4.617 4.320 0.000 0.000 0.279 448 K C 0.055 176.778 176.600 0.205 0.000 1.027 448 K CA -0.557 55.764 56.287 0.057 0.000 0.932 448 K CB 1.058 33.577 32.500 0.032 0.000 1.032 448 K HN 0.220 nan 8.250 nan 0.000 0.466 449 L N 4.763 126.122 121.223 0.228 0.000 2.483 449 L HA 0.103 4.443 4.340 0.000 0.000 0.276 449 L C -1.537 175.428 176.870 0.159 0.000 1.213 449 L CA -1.486 53.511 54.840 0.260 0.000 0.843 449 L CB -0.242 41.971 42.059 0.257 0.000 1.107 449 L HN 0.497 nan 8.230 nan 0.000 0.487 450 P HA 0.110 nan 4.420 nan 0.000 0.271 450 P C -2.258 175.064 177.300 0.037 0.000 1.244 450 P CA -1.275 61.864 63.100 0.065 0.000 0.793 450 P CB -0.049 31.675 31.700 0.039 0.000 0.984 451 P HA -0.175 nan 4.420 nan 0.000 0.215 451 P C 1.752 179.036 177.300 -0.027 0.000 1.163 451 P CA 1.058 64.159 63.100 0.001 0.000 0.894 451 P CB -0.261 31.439 31.700 -0.001 0.000 0.791 452 L N -1.219 119.978 121.223 -0.043 0.000 2.131 452 L HA -0.104 4.236 4.340 0.000 0.000 0.210 452 L C 2.106 178.880 176.870 -0.159 0.000 1.092 452 L CA 1.717 56.506 54.840 -0.085 0.000 0.759 452 L CB -1.233 40.779 42.059 -0.079 0.000 0.903 452 L HN -0.103 nan 8.230 nan 0.000 0.435 453 L N -1.867 119.271 121.223 -0.142 0.000 2.270 453 L HA -0.052 4.288 4.340 0.000 0.000 0.210 453 L C 2.578 179.382 176.870 -0.109 0.000 1.104 453 L CA 0.951 55.650 54.840 -0.235 0.000 0.804 453 L CB -0.745 41.294 42.059 -0.033 0.000 0.937 453 L HN 0.272 nan 8.230 nan 0.000 0.450 454 S N 0.844 116.539 115.700 -0.009 0.000 2.370 454 S HA -0.238 4.232 4.470 0.000 0.000 0.226 454 S C 1.867 176.467 174.600 0.000 0.000 1.033 454 S CA 1.883 60.105 58.200 0.037 0.000 1.011 454 S CB -0.139 63.084 63.200 0.037 0.000 0.852 454 S HN 0.673 nan 8.310 nan 0.000 0.457 455 E N 0.114 120.282 120.200 -0.053 0.000 2.347 455 E HA -0.027 4.323 4.350 0.000 0.000 0.196 455 E C 1.751 178.302 176.600 -0.082 0.000 1.008 455 E CA 0.925 57.295 56.400 -0.050 0.000 0.852 455 E CB -0.301 29.369 29.700 -0.049 0.000 0.783 455 E HN 0.662 nan 8.360 nan 0.000 0.505 456 I N -1.071 119.378 120.570 -0.202 0.000 3.035 456 I HA 0.034 4.204 4.170 0.000 0.000 0.271 456 I C 1.203 177.277 176.117 -0.072 0.000 1.190 456 I CA 0.212 61.334 61.300 -0.297 0.000 1.472 456 I CB 0.059 37.611 38.000 -0.746 0.000 1.116 456 I HN 0.149 nan 8.210 nan 0.000 0.443 457 W N 0.311 121.641 121.300 0.048 0.000 2.355 457 W HA 0.291 4.951 4.660 -0.000 0.000 0.303 457 W C 0.373 176.894 176.519 0.003 0.000 0.939 457 W CA -0.563 56.801 57.345 0.031 0.000 1.377 457 W CB -0.153 29.338 29.460 0.051 0.000 1.048 457 W HN -0.084 nan 8.180 nan 0.000 0.542 458 D N 0.000 120.527 120.400 0.212 0.000 6.856 458 D HA 0.000 4.640 4.640 0.000 0.000 0.175 458 D CA 0.000 54.083 54.000 0.137 0.000 0.868 458 D CB 0.000 40.861 40.800 0.101 0.000 0.688 458 D HN 0.000 nan 8.370 nan 0.000 0.683