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 3l0e_1_A DATA FIRST_RESID 219 DATA SEQUENCE QLTAAQELMI QQLVAAQLQS NKRSFSDQPK VTPWPLGADP QSRDARQQRF DATA SEQUENCE AHFTELAIIS VQEIVDFAKQ VPGFLQLGRE DQIALLKAST IEIMLLETAR DATA SEQUENCE RYNHETESIT FLKDFTYSKD DFHRAGLQVE FINPIFEFSR AMSSLGLDDA DATA SEQUENCE EYALLIAINI FSADRPNVQE PGRVEALQQP YVEALLSYTR IKRPQDQLRF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLADAA LPPLLSEIWD VHE 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 -0.027 0.000 1.003 219 Q CA 0.000 55.783 55.803 -0.032 0.000 1.022 219 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 220 L N 3.780 124.991 121.223 -0.021 0.000 2.499 220 L HA 0.064 4.402 4.340 -0.003 0.000 0.273 220 L C 0.968 177.838 176.870 -0.000 0.000 1.195 220 L CA 0.449 55.289 54.840 0.000 0.000 0.882 220 L CB 0.535 42.611 42.059 0.029 0.000 1.133 220 L HN 0.269 nan 8.230 nan 0.000 0.483 221 T N 0.228 114.781 114.554 -0.002 0.000 2.802 221 T HA 0.187 4.534 4.350 -0.003 0.000 0.305 221 T C 1.234 175.935 174.700 0.003 0.000 1.053 221 T CA -0.186 61.912 62.100 -0.004 0.000 1.058 221 T CB 1.296 70.158 68.868 -0.011 0.000 0.988 221 T HN 0.666 nan 8.240 nan 0.000 0.539 222 A N 1.509 124.330 122.820 0.001 0.000 1.933 222 A HA 0.172 4.490 4.320 -0.003 0.000 0.218 222 A C 2.658 180.245 177.584 0.005 0.000 1.175 222 A CA 1.729 53.769 52.037 0.005 0.000 0.628 222 A CB -1.492 17.509 19.000 0.002 0.000 0.814 222 A HN 1.261 nan 8.150 nan 0.000 0.444 223 A N -0.825 121.993 122.820 -0.003 0.000 1.933 223 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 223 A C 2.120 179.699 177.584 -0.007 0.000 1.175 223 A CA 1.614 53.646 52.037 -0.009 0.000 0.628 223 A CB -0.451 18.537 19.000 -0.021 0.000 0.814 223 A HN 0.661 nan 8.150 nan 0.000 0.444 224 Q N -0.747 119.052 119.800 -0.001 0.000 2.083 224 Q HA -0.150 4.188 4.340 -0.003 0.000 0.198 224 Q C 1.998 178.022 176.000 0.040 0.000 0.969 224 Q CA 1.418 57.228 55.803 0.011 0.000 0.838 224 Q CB -0.137 28.611 28.738 0.017 0.000 0.900 224 Q HN 0.767 nan 8.270 nan 0.000 0.436 225 E N 0.661 120.887 120.200 0.043 0.000 2.058 225 E HA -0.229 4.119 4.350 -0.003 0.000 0.194 225 E C 1.948 178.578 176.600 0.050 0.000 0.997 225 E CA 1.086 57.520 56.400 0.057 0.000 0.801 225 E CB -0.113 29.614 29.700 0.045 0.000 0.746 225 E HN 0.141 nan 8.360 nan 0.000 0.450 226 L N 0.925 122.169 121.223 0.035 0.000 2.012 226 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 226 L C 2.345 179.241 176.870 0.043 0.000 1.073 226 L CA 1.840 56.700 54.840 0.033 0.000 0.748 226 L CB -0.383 41.689 42.059 0.022 0.000 0.891 226 L HN 0.229 nan 8.230 nan 0.000 0.431 227 M N -1.089 118.534 119.600 0.038 0.000 2.080 227 M HA -0.252 4.225 4.480 -0.003 0.000 0.260 227 M C 2.216 178.573 176.300 0.096 0.000 1.068 227 M CA 2.227 57.560 55.300 0.056 0.000 1.109 227 M CB -0.275 32.328 32.600 0.005 0.000 1.342 227 M HN 0.331 nan 8.290 nan 0.000 0.405 228 I N 0.160 120.778 120.570 0.080 0.000 2.252 228 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 228 I C 2.515 178.674 176.117 0.070 0.000 1.102 228 I CA 1.284 62.629 61.300 0.075 0.000 1.385 228 I CB -0.481 37.547 38.000 0.047 0.000 1.064 228 I HN 0.437 nan 8.210 nan 0.000 0.414 229 Q N 0.204 120.042 119.800 0.065 0.000 2.096 229 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 229 Q C 2.296 178.333 176.000 0.062 0.000 0.982 229 Q CA 1.398 57.235 55.803 0.057 0.000 0.850 229 Q CB -0.064 28.703 28.738 0.048 0.000 0.901 229 Q HN 0.487 nan 8.270 nan 0.000 0.422 230 Q N 0.112 119.954 119.800 0.071 0.000 2.123 230 Q HA -0.069 4.269 4.340 -0.003 0.000 0.199 230 Q C 2.209 178.273 176.000 0.107 0.000 0.966 230 Q CA 0.924 56.772 55.803 0.075 0.000 0.845 230 Q CB -0.109 28.670 28.738 0.068 0.000 0.907 230 Q HN 0.442 nan 8.270 nan 0.000 0.439 231 L N -0.187 121.121 121.223 0.142 0.000 2.046 231 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 231 L C 2.414 179.423 176.870 0.232 0.000 1.077 231 L CA 0.817 55.798 54.840 0.235 0.000 0.747 231 L CB -0.522 41.691 42.059 0.256 0.000 0.896 231 L HN 0.023 nan 8.230 nan 0.000 0.432 232 V N -0.013 119.971 119.914 0.117 0.000 2.427 232 V HA -0.251 3.867 4.120 -0.003 0.000 0.248 232 V C 2.678 178.799 176.094 0.045 0.000 1.051 232 V CA 1.757 64.090 62.300 0.055 0.000 1.048 232 V CB -0.711 31.129 31.823 0.028 0.000 0.666 232 V HN 0.468 nan 8.190 nan 0.000 0.456 233 A N -0.093 122.762 122.820 0.058 0.000 1.897 233 A HA 0.003 4.321 4.320 -0.003 0.000 0.215 233 A C 2.427 180.048 177.584 0.061 0.000 1.181 233 A CA 1.673 53.734 52.037 0.041 0.000 0.620 233 A CB -0.714 18.308 19.000 0.036 0.000 0.821 233 A HN 0.535 nan 8.150 nan 0.000 0.443 234 A N -0.729 122.161 122.820 0.117 0.000 1.940 234 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 234 A C 2.148 179.867 177.584 0.224 0.000 1.176 234 A CA 1.982 54.121 52.037 0.170 0.000 0.631 234 A CB -0.498 18.616 19.000 0.190 0.000 0.814 234 A HN 0.633 nan 8.150 nan 0.000 0.446 235 Q N -1.432 118.470 119.800 0.170 0.000 2.245 235 Q HA 0.003 4.341 4.340 -0.003 0.000 0.201 235 Q C 1.853 177.805 176.000 -0.079 0.000 0.955 235 Q CA 0.875 56.644 55.803 -0.057 0.000 0.870 235 Q CB -0.124 28.424 28.738 -0.318 0.000 0.945 235 Q HN 0.516 nan 8.270 nan 0.000 0.461 236 L N 0.744 121.935 121.223 -0.053 0.000 2.056 236 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 236 L C 2.308 179.132 176.870 -0.077 0.000 1.078 236 L CA 1.953 56.742 54.840 -0.087 0.000 0.749 236 L CB -0.651 41.364 42.059 -0.073 0.000 0.901 236 L HN 0.329 nan 8.230 nan 0.000 0.433 237 Q N -1.123 118.660 119.800 -0.029 0.000 2.050 237 Q HA -0.200 4.138 4.340 -0.003 0.000 0.202 237 Q C 2.090 178.083 176.000 -0.011 0.000 0.980 237 Q CA 2.172 57.965 55.803 -0.017 0.000 0.840 237 Q CB -0.059 28.684 28.738 0.009 0.000 0.898 237 Q HN 0.562 nan 8.270 nan 0.000 0.424 238 S N 1.069 116.776 115.700 0.012 0.000 2.399 238 S HA -0.145 4.323 4.470 -0.003 0.000 0.231 238 S C 1.608 176.202 174.600 -0.009 0.000 1.022 238 S CA 1.250 59.461 58.200 0.017 0.000 0.983 238 S CB -0.382 62.850 63.200 0.054 0.000 0.803 238 S HN 0.486 nan 8.310 nan 0.000 0.480 239 N N 1.067 119.737 118.700 -0.051 0.000 2.250 239 N HA -0.032 4.706 4.740 -0.003 0.000 0.181 239 N C 1.426 176.887 175.510 -0.081 0.000 1.017 239 N CA 0.828 53.840 53.050 -0.063 0.000 0.866 239 N CB 0.009 38.410 38.487 -0.144 0.000 0.985 239 N HN 0.349 nan 8.380 nan 0.000 0.429 240 K N 0.529 120.842 120.400 -0.144 0.000 2.217 240 K HA 0.009 4.327 4.320 -0.003 0.000 0.202 240 K C 2.142 178.750 176.600 0.013 0.000 1.051 240 K CA 0.539 56.739 56.287 -0.144 0.000 0.952 240 K CB 0.097 32.506 32.500 -0.153 0.000 0.736 240 K HN 0.170 nan 8.250 nan 0.000 0.453 241 R N 0.339 120.851 120.500 0.020 0.000 2.091 241 R HA -0.091 4.247 4.340 -0.003 0.000 0.238 241 R C 2.368 178.715 176.300 0.078 0.000 1.136 241 R CA 1.613 57.738 56.100 0.042 0.000 0.959 241 R CB -0.232 30.082 30.300 0.024 0.000 0.856 241 R HN 0.067 nan 8.270 nan 0.000 0.437 242 S N 0.602 116.369 115.700 0.112 0.000 2.356 242 S HA -0.107 4.361 4.470 -0.003 0.000 0.223 242 S C 1.663 176.375 174.600 0.186 0.000 1.032 242 S CA 1.239 59.521 58.200 0.136 0.000 1.005 242 S CB -0.327 62.969 63.200 0.161 0.000 0.867 242 S HN 0.248 nan 8.310 nan 0.000 0.449 243 F N 2.263 122.195 119.950 -0.030 0.000 2.333 243 F HA -0.152 4.373 4.527 -0.003 0.000 0.300 243 F C 2.847 178.632 175.800 -0.024 0.000 1.083 243 F CA 0.822 58.800 58.000 -0.037 0.000 1.395 243 F CB -0.351 38.621 39.000 -0.046 0.000 1.056 243 F HN 0.299 nan 8.300 nan 0.000 0.529 244 S N -0.919 114.877 115.700 0.160 0.000 2.382 244 S HA -0.179 4.289 4.470 -0.003 0.000 0.228 244 S C 0.923 175.555 174.600 0.052 0.000 1.027 244 S CA 1.426 59.676 58.200 0.084 0.000 0.991 244 S CB -0.242 62.994 63.200 0.061 0.000 0.823 244 S HN 0.184 nan 8.310 nan 0.000 0.469 245 D N 0.699 121.125 120.400 0.045 0.000 3.123 245 D HA 0.256 4.894 4.640 -0.003 0.000 0.305 245 D C 0.928 177.242 176.300 0.023 0.000 1.373 245 D CA -0.097 53.920 54.000 0.029 0.000 0.889 245 D CB 0.621 41.434 40.800 0.022 0.000 1.070 245 D HN 0.687 nan 8.370 nan 0.000 0.494 246 Q N 0.870 120.673 119.800 0.006 0.000 2.123 246 Q HA 0.040 4.378 4.340 -0.003 0.000 0.196 246 Q C -1.045 175.012 176.000 0.094 0.000 0.958 246 Q CA 0.561 56.369 55.803 0.009 0.000 0.841 246 Q CB -0.097 28.541 28.738 -0.167 0.000 0.915 246 Q HN 0.030 nan 8.270 nan 0.000 0.455 247 P HA 0.036 nan 4.420 nan 0.000 0.256 247 P C -0.424 176.925 177.300 0.082 0.000 1.335 247 P CA 0.699 63.852 63.100 0.088 0.000 0.808 247 P CB 0.070 31.804 31.700 0.056 0.000 1.305 248 K N -0.446 119.998 120.400 0.072 0.000 2.373 248 K HA 0.134 4.452 4.320 -0.003 0.000 0.200 248 K C 0.681 177.310 176.600 0.047 0.000 1.054 248 K CA 0.033 56.350 56.287 0.051 0.000 1.065 248 K CB 0.997 33.516 32.500 0.032 0.000 0.886 248 K HN 0.065 nan 8.250 nan 0.000 0.546 249 V N 0.324 120.277 119.914 0.065 0.000 2.649 249 V HA 0.224 4.342 4.120 -0.003 0.000 0.292 249 V C 0.208 176.348 176.094 0.077 0.000 1.055 249 V CA -0.632 61.682 62.300 0.023 0.000 1.023 249 V CB 1.169 32.953 31.823 -0.066 0.000 0.992 249 V HN 0.005 nan 8.190 nan 0.000 0.480 250 T N 7.840 122.437 114.554 0.071 0.000 2.800 250 T HA 0.116 4.463 4.350 -0.003 0.000 0.283 250 T C -2.094 172.738 174.700 0.221 0.000 0.999 250 T CA 0.287 62.458 62.100 0.118 0.000 1.176 250 T CB -0.069 68.861 68.868 0.103 0.000 0.973 250 T HN 0.850 nan 8.240 nan 0.000 0.519 251 P HA 0.001 nan 4.420 nan 0.000 0.268 251 P C -0.067 177.293 177.300 0.101 0.000 1.205 251 P CA -0.608 62.593 63.100 0.168 0.000 0.771 251 P CB 0.567 32.345 31.700 0.129 0.000 0.858 252 W N 4.934 126.084 121.300 -0.249 0.000 2.303 252 W HA 0.134 4.792 4.660 -0.003 0.000 0.318 252 W C -2.242 174.207 176.519 -0.116 0.000 1.362 252 W CA -1.855 55.274 57.345 -0.360 0.000 1.234 252 W CB 0.152 29.327 29.460 -0.475 0.000 1.248 252 W HN 0.310 nan 8.180 nan 0.000 0.546 253 P HA 0.001 nan 4.420 nan 0.000 0.264 253 P C 0.249 177.459 177.300 -0.150 0.000 1.229 253 P CA 0.216 63.148 63.100 -0.280 0.000 0.780 253 P CB -0.094 31.391 31.700 -0.360 0.000 0.808 254 L N 3.317 124.537 121.223 -0.005 0.000 2.361 254 L HA 0.588 4.926 4.340 -0.003 0.000 0.278 254 L C 1.423 178.310 176.870 0.028 0.000 1.113 254 L CA 0.379 55.258 54.840 0.066 0.000 0.849 254 L CB -0.917 41.194 42.059 0.086 0.000 1.155 254 L HN 0.803 nan 8.230 nan 0.000 0.452 255 G N 2.253 111.078 108.800 0.042 0.000 2.583 255 G HA2 0.371 4.329 3.960 -0.003 0.000 0.292 255 G HA3 0.371 4.329 3.960 -0.003 0.000 0.292 255 G C 0.905 175.793 174.900 -0.020 0.000 1.203 255 G CA 1.406 46.519 45.100 0.021 0.000 0.987 255 G HN 3.542 nan 8.290 nan 0.000 0.554 256 A N -1.747 121.059 122.820 -0.024 0.000 2.435 256 A HA 0.370 4.688 4.320 -0.003 0.000 0.686 256 A C -0.035 177.524 177.584 -0.040 0.000 0.138 256 A CA 1.119 53.129 52.037 -0.046 0.000 0.024 256 A CB -1.087 17.861 19.000 -0.088 0.000 3.974 256 A HN 2.368 nan 8.150 nan 0.000 0.548 257 D N 3.560 123.939 120.400 -0.035 0.000 2.583 257 D HA 0.177 4.815 4.640 -0.003 0.000 0.232 257 D C -0.871 175.405 176.300 -0.040 0.000 1.128 257 D CA 0.045 54.027 54.000 -0.030 0.000 0.859 257 D CB 0.733 41.517 40.800 -0.027 0.000 1.169 257 D HN 0.263 nan 8.370 nan 0.000 0.481 258 P HA -0.024 nan 4.420 nan 0.000 0.237 258 P C 0.432 177.707 177.300 -0.041 0.000 1.178 258 P CA 0.781 63.861 63.100 -0.034 0.000 0.766 258 P CB 0.267 31.959 31.700 -0.013 0.000 0.876 259 Q N -0.915 118.862 119.800 -0.037 0.000 2.188 259 Q HA 0.159 4.497 4.340 -0.003 0.000 0.212 259 Q C 0.123 176.095 176.000 -0.047 0.000 0.846 259 Q CA -0.173 55.606 55.803 -0.039 0.000 0.989 259 Q CB 0.292 29.013 28.738 -0.028 0.000 1.114 259 Q HN 0.012 nan 8.270 nan 0.000 0.488 260 S N 0.551 116.217 115.700 -0.057 0.000 2.455 260 S HA 0.135 4.603 4.470 -0.003 0.000 0.278 260 S C 0.911 175.466 174.600 -0.074 0.000 1.216 260 S CA -0.380 57.783 58.200 -0.062 0.000 1.055 260 S CB 0.737 63.896 63.200 -0.067 0.000 0.939 260 S HN 0.262 nan 8.310 nan 0.000 0.494 261 R N 4.064 124.525 120.500 -0.065 0.000 2.189 261 R HA -0.002 4.336 4.340 -0.003 0.000 0.218 261 R C 1.117 177.373 176.300 -0.074 0.000 1.074 261 R CA 1.682 57.739 56.100 -0.072 0.000 0.991 261 R CB -0.484 29.779 30.300 -0.062 0.000 0.883 261 R HN 0.651 nan 8.270 nan 0.000 0.457 262 D N 0.030 120.390 120.400 -0.066 0.000 2.097 262 D HA -0.089 4.549 4.640 -0.003 0.000 0.195 262 D C 1.644 177.892 176.300 -0.087 0.000 0.989 262 D CA 1.805 55.767 54.000 -0.063 0.000 0.827 262 D CB -0.347 40.423 40.800 -0.050 0.000 0.966 262 D HN 0.327 nan 8.370 nan 0.000 0.456 263 A N 0.841 123.594 122.820 -0.112 0.000 1.933 263 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 263 A C 2.173 179.631 177.584 -0.210 0.000 1.175 263 A CA 1.777 53.710 52.037 -0.173 0.000 0.628 263 A CB -0.528 18.364 19.000 -0.180 0.000 0.814 263 A HN 0.160 nan 8.150 nan 0.000 0.444 264 R N -1.016 119.386 120.500 -0.162 0.000 2.081 264 R HA -0.206 4.131 4.340 -0.003 0.000 0.235 264 R C 2.273 178.510 176.300 -0.106 0.000 1.131 264 R CA 1.919 57.926 56.100 -0.155 0.000 0.960 264 R CB -0.278 29.945 30.300 -0.130 0.000 0.856 264 R HN 0.464 nan 8.270 nan 0.000 0.436 265 Q N 0.378 120.133 119.800 -0.076 0.000 2.079 265 Q HA -0.136 4.202 4.340 -0.003 0.000 0.200 265 Q C 1.983 178.005 176.000 0.037 0.000 0.974 265 Q CA 1.830 57.627 55.803 -0.010 0.000 0.840 265 Q CB 0.059 28.784 28.738 -0.021 0.000 0.898 265 Q HN 0.442 nan 8.270 nan 0.000 0.430 266 Q N -0.738 119.037 119.800 -0.042 0.000 2.084 266 Q HA -0.100 4.238 4.340 -0.003 0.000 0.202 266 Q C 2.070 178.039 176.000 -0.051 0.000 0.978 266 Q CA 1.229 57.005 55.803 -0.044 0.000 0.844 266 Q CB 0.015 28.689 28.738 -0.107 0.000 0.898 266 Q HN 0.240 nan 8.270 nan 0.000 0.426 267 R N -0.575 119.799 120.500 -0.211 0.000 2.073 267 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 267 R C 2.113 178.466 176.300 0.087 0.000 1.134 267 R CA 1.353 57.266 56.100 -0.311 0.000 0.952 267 R CB -0.396 29.488 30.300 -0.693 0.000 0.850 267 R HN 0.232 nan 8.270 nan 0.000 0.433 268 F N 1.519 121.426 119.950 -0.071 0.000 2.095 268 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 268 F C 2.294 178.151 175.800 0.096 0.000 1.104 268 F CA 1.575 59.572 58.000 -0.005 0.000 1.232 268 F CB -0.416 38.559 39.000 -0.042 0.000 0.987 268 F HN -0.003 nan 8.300 nan 0.000 0.475 269 A N -0.719 122.173 122.820 0.120 0.000 1.877 269 A HA -0.274 4.043 4.320 -0.003 0.000 0.216 269 A C 2.047 179.652 177.584 0.035 0.000 1.186 269 A CA 1.957 54.013 52.037 0.033 0.000 0.620 269 A CB -1.505 17.553 19.000 0.097 0.000 0.822 269 A HN 0.672 nan 8.150 nan 0.000 0.443 270 H N -1.543 117.554 119.070 0.045 0.000 2.265 270 H HA -0.226 4.327 4.556 -0.004 0.000 0.293 270 H C 1.696 177.032 175.328 0.014 0.000 1.089 270 H CA 2.684 58.773 56.048 0.068 0.000 1.244 270 H CB -0.417 29.503 29.762 0.263 0.000 1.355 270 H HN 0.412 nan 8.280 nan 0.000 0.485 271 F N 0.379 120.292 119.950 -0.062 0.000 2.095 271 F HA -0.219 4.307 4.527 -0.003 0.000 0.298 271 F C 3.005 178.621 175.800 -0.306 0.000 1.104 271 F CA 1.976 59.835 58.000 -0.235 0.000 1.232 271 F CB -1.041 37.832 39.000 -0.211 0.000 0.987 271 F HN 0.453 nan 8.300 nan 0.000 0.475 272 T N -2.845 111.604 114.554 -0.175 0.000 2.962 272 T HA -0.130 4.218 4.350 -0.003 0.000 0.270 272 T C 1.623 176.216 174.700 -0.178 0.000 1.088 272 T CA 1.432 63.403 62.100 -0.216 0.000 1.127 272 T CB -0.417 68.250 68.868 -0.336 0.000 0.883 272 T HN 0.365 nan 8.240 nan 0.000 0.493 273 E N 0.825 120.914 120.200 -0.185 0.000 2.158 273 E HA 0.145 4.493 4.350 -0.003 0.000 0.191 273 E C 2.129 178.593 176.600 -0.227 0.000 0.982 273 E CA 0.536 56.831 56.400 -0.175 0.000 0.823 273 E CB -0.209 29.404 29.700 -0.146 0.000 0.766 273 E HN 0.468 nan 8.360 nan 0.000 0.468 274 L N 0.673 121.691 121.223 -0.341 0.000 2.093 274 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 274 L C 2.595 179.266 176.870 -0.330 0.000 1.085 274 L CA 0.880 55.483 54.840 -0.395 0.000 0.755 274 L CB -0.469 41.196 42.059 -0.657 0.000 0.904 274 L HN 0.142 nan 8.230 nan 0.000 0.435 275 A N 0.481 123.128 122.820 -0.288 0.000 1.908 275 A HA -0.200 4.118 4.320 -0.003 0.000 0.218 275 A C 2.231 179.724 177.584 -0.153 0.000 1.181 275 A CA 1.591 53.525 52.037 -0.172 0.000 0.627 275 A CB -0.665 18.305 19.000 -0.050 0.000 0.818 275 A HN 0.340 nan 8.150 nan 0.000 0.445 276 I N -0.406 120.069 120.570 -0.158 0.000 2.226 276 I HA -0.269 3.899 4.170 -0.003 0.000 0.245 276 I C 2.287 178.335 176.117 -0.115 0.000 1.100 276 I CA 1.365 62.580 61.300 -0.141 0.000 1.374 276 I CB -0.290 37.637 38.000 -0.121 0.000 1.057 276 I HN 0.322 nan 8.210 nan 0.000 0.413 277 I N -0.304 120.198 120.570 -0.113 0.000 2.226 277 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 277 I C 2.759 178.832 176.117 -0.073 0.000 1.100 277 I CA 1.355 62.607 61.300 -0.081 0.000 1.374 277 I CB -0.399 37.555 38.000 -0.077 0.000 1.057 277 I HN 0.193 nan 8.210 nan 0.000 0.413 278 S N 0.472 116.113 115.700 -0.098 0.000 2.359 278 S HA -0.160 4.308 4.470 -0.003 0.000 0.224 278 S C 2.124 176.686 174.600 -0.064 0.000 1.035 278 S CA 1.585 59.739 58.200 -0.076 0.000 1.018 278 S CB -0.266 62.879 63.200 -0.091 0.000 0.876 278 S HN 0.238 nan 8.310 nan 0.000 0.448 279 V N 1.684 121.548 119.914 -0.084 0.000 2.332 279 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 279 V C 2.598 178.651 176.094 -0.068 0.000 1.055 279 V CA 2.144 64.391 62.300 -0.089 0.000 1.038 279 V CB -0.902 30.831 31.823 -0.149 0.000 0.651 279 V HN 0.547 nan 8.190 nan 0.000 0.450 280 Q N -0.331 119.431 119.800 -0.062 0.000 2.050 280 Q HA -0.241 4.097 4.340 -0.003 0.000 0.202 280 Q C 2.333 178.319 176.000 -0.024 0.000 0.980 280 Q CA 1.886 57.664 55.803 -0.041 0.000 0.840 280 Q CB -0.230 28.487 28.738 -0.036 0.000 0.898 280 Q HN 0.687 nan 8.270 nan 0.000 0.424 281 E N 0.433 120.620 120.200 -0.021 0.000 2.085 281 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 281 E C 1.980 178.583 176.600 0.006 0.000 0.994 281 E CA 1.079 57.474 56.400 -0.009 0.000 0.801 281 E CB -0.143 29.543 29.700 -0.024 0.000 0.743 281 E HN 0.375 nan 8.360 nan 0.000 0.453 282 I N 0.394 120.956 120.570 -0.014 0.000 2.163 282 I HA -0.255 3.913 4.170 -0.003 0.000 0.240 282 I C 2.414 178.514 176.117 -0.029 0.000 1.081 282 I CA 0.782 62.080 61.300 -0.005 0.000 1.353 282 I CB -0.261 37.723 38.000 -0.027 0.000 1.054 282 I HN -0.025 nan 8.210 nan 0.000 0.407 283 V N 0.707 120.589 119.914 -0.053 0.000 2.287 283 V HA -0.351 3.767 4.120 -0.003 0.000 0.248 283 V C 2.335 178.380 176.094 -0.081 0.000 1.053 283 V CA 2.274 64.526 62.300 -0.080 0.000 1.027 283 V CB -0.683 31.117 31.823 -0.039 0.000 0.646 283 V HN 0.545 nan 8.190 nan 0.000 0.447 284 D N -0.810 119.574 120.400 -0.026 0.000 2.149 284 D HA -0.232 4.406 4.640 -0.003 0.000 0.198 284 D C 2.060 178.364 176.300 0.007 0.000 0.990 284 D CA 1.539 55.536 54.000 -0.005 0.000 0.839 284 D CB 0.008 40.819 40.800 0.017 0.000 0.948 284 D HN 0.431 nan 8.370 nan 0.000 0.460 285 F N 1.508 121.377 119.950 -0.136 0.000 2.128 285 F HA 0.008 4.533 4.527 -0.004 0.000 0.295 285 F C 2.262 177.915 175.800 -0.246 0.000 1.100 285 F CA 1.499 59.406 58.000 -0.156 0.000 1.260 285 F CB -0.673 38.236 39.000 -0.151 0.000 1.009 285 F HN -0.029 nan 8.300 nan 0.000 0.476 286 A N 0.597 123.137 122.820 -0.466 0.000 1.892 286 A HA -0.281 4.037 4.320 -0.003 0.000 0.218 286 A C 2.241 179.332 177.584 -0.822 0.000 1.188 286 A CA 2.243 53.718 52.037 -0.938 0.000 0.631 286 A CB -0.867 17.426 19.000 -1.178 0.000 0.822 286 A HN 0.482 nan 8.150 nan 0.000 0.447 287 K N -0.606 119.547 120.400 -0.412 0.000 2.211 287 K HA -0.171 4.147 4.320 -0.003 0.000 0.204 287 K C 2.062 178.618 176.600 -0.074 0.000 1.047 287 K CA 1.625 57.864 56.287 -0.080 0.000 0.935 287 K CB -0.147 32.349 32.500 -0.005 0.000 0.728 287 K HN 0.652 nan 8.250 nan 0.000 0.452 288 Q N 0.254 119.933 119.800 -0.201 0.000 2.424 288 Q HA 0.041 4.378 4.340 -0.003 0.000 0.204 288 Q C -0.236 175.631 176.000 -0.222 0.000 0.933 288 Q CA 0.052 55.754 55.803 -0.169 0.000 0.929 288 Q CB 0.593 29.245 28.738 -0.143 0.000 1.037 288 Q HN 0.014 nan 8.270 nan 0.000 0.511 289 V N 3.810 123.503 119.914 -0.369 0.000 2.446 289 V HA 0.084 4.202 4.120 -0.003 0.000 0.276 289 V C -2.138 174.023 176.094 0.112 0.000 1.030 289 V CA -1.386 60.768 62.300 -0.243 0.000 1.033 289 V CB 0.241 31.777 31.823 -0.479 0.000 0.993 289 V HN 0.051 nan 8.190 nan 0.000 0.477 290 P HA 0.244 nan 4.420 nan 0.000 0.264 290 P C 1.010 178.488 177.300 0.297 0.000 1.193 290 P CA 1.393 64.624 63.100 0.218 0.000 0.763 290 P CB 0.703 32.512 31.700 0.182 0.000 0.810 291 G N 2.479 111.401 108.800 0.203 0.000 2.349 291 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.213 291 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.213 291 G C 0.890 175.919 174.900 0.214 0.000 1.044 291 G CA 0.146 45.322 45.100 0.127 0.000 0.633 291 G HN 0.479 nan 8.290 nan 0.000 0.506 292 F N 1.768 121.885 119.950 0.277 0.000 2.075 292 F HA 0.262 4.786 4.527 -0.004 0.000 0.297 292 F C 2.449 178.324 175.800 0.124 0.000 1.113 292 F CA 2.219 60.386 58.000 0.278 0.000 1.218 292 F CB -0.244 38.833 39.000 0.129 0.000 0.984 292 F HN 0.161 nan 8.300 nan 0.000 0.472 293 L N 0.314 121.634 121.223 0.162 0.000 2.551 293 L HA -0.128 4.210 4.340 -0.003 0.000 0.228 293 L C 1.672 178.523 176.870 -0.032 0.000 1.153 293 L CA 0.247 55.108 54.840 0.035 0.000 0.851 293 L CB -0.522 41.603 42.059 0.110 0.000 0.959 293 L HN 0.264 nan 8.230 nan 0.000 0.451 294 Q N -0.268 119.516 119.800 -0.026 0.000 2.424 294 Q HA 0.184 4.522 4.340 -0.003 0.000 0.204 294 Q C 0.778 176.735 176.000 -0.072 0.000 0.933 294 Q CA 0.353 56.134 55.803 -0.036 0.000 0.929 294 Q CB -0.094 28.633 28.738 -0.017 0.000 1.037 294 Q HN 0.419 nan 8.270 nan 0.000 0.511 295 L N 0.698 121.847 121.223 -0.124 0.000 2.464 295 L HA 0.286 4.624 4.340 -0.003 0.000 0.264 295 L C 1.081 177.871 176.870 -0.134 0.000 1.199 295 L CA -0.373 54.384 54.840 -0.137 0.000 0.818 295 L CB 0.140 42.081 42.059 -0.197 0.000 1.102 295 L HN 0.100 nan 8.230 nan 0.000 0.473 296 G N 0.230 108.973 108.800 -0.096 0.000 2.614 296 G HA2 0.020 3.978 3.960 -0.003 0.000 0.239 296 G HA3 0.020 3.978 3.960 -0.003 0.000 0.239 296 G C 0.731 175.573 174.900 -0.097 0.000 1.240 296 G CA -0.287 44.767 45.100 -0.076 0.000 0.842 296 G HN 0.710 nan 8.290 nan 0.000 0.584 297 R N 0.031 120.491 120.500 -0.067 0.000 2.105 297 R HA -0.081 4.257 4.340 -0.003 0.000 0.239 297 R C 2.257 178.530 176.300 -0.045 0.000 1.135 297 R CA 1.739 57.804 56.100 -0.058 0.000 0.967 297 R CB -0.197 30.086 30.300 -0.029 0.000 0.861 297 R HN 0.612 nan 8.270 nan 0.000 0.442 298 E N 0.286 120.467 120.200 -0.032 0.000 2.152 298 E HA -0.118 4.230 4.350 -0.003 0.000 0.192 298 E C 1.407 177.998 176.600 -0.014 0.000 0.983 298 E CA 1.097 57.488 56.400 -0.015 0.000 0.818 298 E CB -0.158 29.537 29.700 -0.007 0.000 0.758 298 E HN 0.377 nan 8.360 nan 0.000 0.467 299 D N 0.908 121.287 120.400 -0.034 0.000 2.117 299 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 299 D C 1.998 178.268 176.300 -0.050 0.000 0.982 299 D CA 0.781 54.763 54.000 -0.031 0.000 0.828 299 D CB -0.218 40.557 40.800 -0.042 0.000 0.967 299 D HN 0.212 nan 8.370 nan 0.000 0.464 300 Q N 0.031 119.743 119.800 -0.147 0.000 2.096 300 Q HA -0.166 4.172 4.340 -0.003 0.000 0.208 300 Q C 2.387 178.431 176.000 0.073 0.000 0.993 300 Q CA 1.049 56.736 55.803 -0.193 0.000 0.862 300 Q CB -0.142 28.430 28.738 -0.278 0.000 0.915 300 Q HN 0.371 nan 8.270 nan 0.000 0.416 301 I N 0.191 120.786 120.570 0.042 0.000 2.202 301 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 301 I C 2.420 178.577 176.117 0.067 0.000 1.091 301 I CA 0.870 62.206 61.300 0.061 0.000 1.368 301 I CB -0.388 37.632 38.000 0.033 0.000 1.058 301 I HN 0.171 nan 8.210 nan 0.000 0.410 302 A N 0.966 123.818 122.820 0.053 0.000 1.902 302 A HA -0.163 4.155 4.320 -0.003 0.000 0.217 302 A C 2.285 179.916 177.584 0.080 0.000 1.181 302 A CA 1.479 53.551 52.037 0.059 0.000 0.623 302 A CB -0.853 18.175 19.000 0.046 0.000 0.818 302 A HN 0.386 nan 8.150 nan 0.000 0.443 303 L N -0.934 120.350 121.223 0.102 0.000 2.056 303 L HA -0.121 4.217 4.340 -0.003 0.000 0.207 303 L C 2.535 179.477 176.870 0.121 0.000 1.078 303 L CA 0.863 55.780 54.840 0.128 0.000 0.749 303 L CB -0.504 41.670 42.059 0.192 0.000 0.901 303 L HN 0.346 nan 8.230 nan 0.000 0.433 304 L N -0.400 120.909 121.223 0.143 0.000 2.109 304 L HA -0.173 4.165 4.340 -0.003 0.000 0.207 304 L C 2.626 179.539 176.870 0.072 0.000 1.086 304 L CA 1.205 56.102 54.840 0.094 0.000 0.760 304 L CB -0.340 41.782 42.059 0.106 0.000 0.910 304 L HN 0.188 nan 8.230 nan 0.000 0.437 305 K N 0.059 120.506 120.400 0.079 0.000 2.026 305 K HA -0.163 4.155 4.320 -0.003 0.000 0.208 305 K C 2.201 178.881 176.600 0.133 0.000 1.048 305 K CA 1.523 57.865 56.287 0.092 0.000 0.929 305 K CB -0.263 32.287 32.500 0.083 0.000 0.713 305 K HN 0.280 nan 8.250 nan 0.000 0.439 306 A N 0.634 123.517 122.820 0.105 0.000 1.929 306 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 306 A C 2.068 179.701 177.584 0.081 0.000 1.176 306 A CA 1.599 53.692 52.037 0.094 0.000 0.628 306 A CB -0.257 18.787 19.000 0.072 0.000 0.816 306 A HN 0.163 nan 8.150 nan 0.000 0.444 307 S N -0.741 115.000 115.700 0.069 0.000 2.496 307 S HA -0.050 4.418 4.470 -0.003 0.000 0.224 307 S C 1.878 176.508 174.600 0.051 0.000 0.996 307 S CA 1.128 59.353 58.200 0.042 0.000 0.927 307 S CB -0.257 62.950 63.200 0.013 0.000 0.774 307 S HN 0.655 nan 8.310 nan 0.000 0.524 308 T N 2.692 117.302 114.554 0.093 0.000 2.652 308 T HA -0.080 4.268 4.350 -0.003 0.000 0.267 308 T C 1.764 176.545 174.700 0.134 0.000 1.039 308 T CA 1.244 63.410 62.100 0.110 0.000 1.153 308 T CB -0.372 68.577 68.868 0.135 0.000 0.863 308 T HN 0.281 nan 8.240 nan 0.000 0.428 309 I N 1.430 122.095 120.570 0.159 0.000 2.286 309 I HA -0.129 4.039 4.170 -0.003 0.000 0.248 309 I C 2.196 178.284 176.117 -0.048 0.000 1.115 309 I CA 1.541 62.825 61.300 -0.026 0.000 1.392 309 I CB -0.387 37.428 38.000 -0.309 0.000 1.065 309 I HN 0.311 nan 8.210 nan 0.000 0.418 310 E N 0.078 120.262 120.200 -0.028 0.000 2.072 310 E HA -0.166 4.182 4.350 -0.003 0.000 0.190 310 E C 2.324 178.920 176.600 -0.007 0.000 0.982 310 E CA 1.555 57.928 56.400 -0.046 0.000 0.803 310 E CB -0.178 29.504 29.700 -0.029 0.000 0.755 310 E HN 0.524 nan 8.360 nan 0.000 0.453 311 I N 0.739 121.318 120.570 0.015 0.000 2.353 311 I HA -0.227 3.941 4.170 -0.003 0.000 0.248 311 I C 2.507 178.641 176.117 0.028 0.000 1.119 311 I CA 0.806 62.121 61.300 0.024 0.000 1.417 311 I CB -0.160 37.844 38.000 0.006 0.000 1.078 311 I HN 0.108 nan 8.210 nan 0.000 0.421 312 M N 0.242 119.862 119.600 0.033 0.000 2.106 312 M HA -0.247 4.231 4.480 -0.003 0.000 0.259 312 M C 2.300 178.645 176.300 0.075 0.000 1.068 312 M CA 2.013 57.343 55.300 0.050 0.000 1.100 312 M CB -0.325 32.319 32.600 0.072 0.000 1.351 312 M HN 0.247 nan 8.290 nan 0.000 0.404 313 L N -0.534 120.719 121.223 0.049 0.000 2.109 313 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 313 L C 2.253 179.235 176.870 0.186 0.000 1.086 313 L CA 0.772 55.643 54.840 0.052 0.000 0.760 313 L CB -0.464 41.514 42.059 -0.134 0.000 0.910 313 L HN 0.295 nan 8.230 nan 0.000 0.437 314 L N -0.632 120.712 121.223 0.201 0.000 2.083 314 L HA -0.190 4.148 4.340 -0.003 0.000 0.209 314 L C 2.692 179.655 176.870 0.155 0.000 1.083 314 L CA 1.031 56.059 54.840 0.314 0.000 0.752 314 L CB -0.415 41.810 42.059 0.276 0.000 0.899 314 L HN 0.256 nan 8.230 nan 0.000 0.433 315 E N -0.471 119.758 120.200 0.048 0.000 2.107 315 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 315 E C 2.204 178.811 176.600 0.012 0.000 0.982 315 E CA 1.426 57.795 56.400 -0.051 0.000 0.809 315 E CB -0.189 29.494 29.700 -0.027 0.000 0.756 315 E HN 0.442 nan 8.360 nan 0.000 0.459 316 T N 1.236 115.861 114.554 0.117 0.000 2.746 316 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 316 T C 1.959 176.681 174.700 0.036 0.000 1.039 316 T CA 1.506 63.696 62.100 0.151 0.000 1.142 316 T CB -0.214 68.785 68.868 0.217 0.000 0.866 316 T HN 0.249 nan 8.240 nan 0.000 0.444 317 A N 1.963 124.829 122.820 0.076 0.000 1.908 317 A HA -0.154 4.164 4.320 -0.003 0.000 0.218 317 A C 2.269 179.873 177.584 0.033 0.000 1.181 317 A CA 2.097 54.161 52.037 0.046 0.000 0.627 317 A CB -0.667 18.401 19.000 0.113 0.000 0.818 317 A HN 0.491 nan 8.150 nan 0.000 0.445 318 R N -0.288 120.144 120.500 -0.113 0.000 2.159 318 R HA -0.102 4.236 4.340 -0.003 0.000 0.237 318 R C 1.649 177.859 176.300 -0.150 0.000 1.131 318 R CA 1.768 57.667 56.100 -0.336 0.000 0.982 318 R CB -0.210 29.536 30.300 -0.923 0.000 0.868 318 R HN 0.472 nan 8.270 nan 0.000 0.453 319 R N -0.897 119.544 120.500 -0.098 0.000 2.359 319 R HA 0.042 4.380 4.340 -0.003 0.000 0.231 319 R C -0.477 175.774 176.300 -0.082 0.000 0.913 319 R CA -0.281 55.760 56.100 -0.098 0.000 1.075 319 R CB 0.169 30.395 30.300 -0.124 0.000 1.087 319 R HN 0.149 nan 8.270 nan 0.000 0.515 320 Y N 1.670 121.871 120.300 -0.166 0.000 2.425 320 Y HA 0.097 4.645 4.550 -0.003 0.000 0.331 320 Y C -0.219 175.635 175.900 -0.077 0.000 1.157 320 Y CA -0.935 57.071 58.100 -0.158 0.000 1.372 320 Y CB 0.405 38.762 38.460 -0.173 0.000 1.253 320 Y HN -0.119 nan 8.280 nan 0.000 0.536 321 N N 3.959 122.275 118.700 -0.641 0.000 2.476 321 N HA 0.100 4.838 4.740 -0.003 0.000 0.257 321 N C 0.196 175.261 175.510 -0.741 0.000 0.970 321 N CA -0.267 52.484 53.050 -0.497 0.000 0.938 321 N CB 0.333 38.647 38.487 -0.288 0.000 1.144 321 N HN 0.806 nan 8.380 nan 0.000 0.500 322 H N 3.061 121.778 119.070 -0.589 0.000 2.395 322 H HA 0.103 4.657 4.556 -0.004 0.000 0.299 322 H C 0.916 176.132 175.328 -0.186 0.000 1.070 322 H CA 1.663 57.494 56.048 -0.362 0.000 1.356 322 H CB 0.478 30.245 29.762 0.009 0.000 1.401 322 H HN 0.692 nan 8.280 nan 0.000 0.524 323 E N -0.793 119.283 120.200 -0.206 0.000 2.065 323 E HA -0.182 4.166 4.350 -0.003 0.000 0.201 323 E C 1.739 178.230 176.600 -0.182 0.000 1.016 323 E CA 2.160 58.440 56.400 -0.201 0.000 0.818 323 E CB -0.083 29.542 29.700 -0.125 0.000 0.749 323 E HN 0.663 nan 8.360 nan 0.000 0.453 324 T N -2.481 111.974 114.554 -0.165 0.000 3.086 324 T HA 0.090 4.438 4.350 -0.003 0.000 0.250 324 T C 0.065 174.718 174.700 -0.079 0.000 1.074 324 T CA 0.048 62.082 62.100 -0.111 0.000 0.988 324 T CB 0.068 68.881 68.868 -0.092 0.000 0.988 324 T HN 0.155 nan 8.240 nan 0.000 0.530 325 E N 1.333 121.456 120.200 -0.127 0.000 2.230 325 E HA -0.156 4.192 4.350 -0.003 0.000 0.206 325 E C -0.556 176.168 176.600 0.207 0.000 1.309 325 E CA 0.486 56.928 56.400 0.069 0.000 0.697 325 E CB -2.072 27.742 29.700 0.189 0.000 1.146 325 E HN 0.853 nan 8.360 nan 0.000 0.363 326 S N -0.741 114.976 115.700 0.029 0.000 2.533 326 S HA 0.708 5.176 4.470 -0.003 0.000 0.271 326 S C -0.483 174.093 174.600 -0.040 0.000 1.143 326 S CA -1.032 57.247 58.200 0.131 0.000 0.891 326 S CB 1.670 64.904 63.200 0.057 0.000 1.105 326 S HN 0.216 nan 8.310 nan 0.000 0.468 327 I N 2.186 122.738 120.570 -0.030 0.000 2.359 327 I HA 0.386 4.554 4.170 -0.003 0.000 0.294 327 I C -0.212 175.649 176.117 -0.427 0.000 0.987 327 I CA -0.331 60.814 61.300 -0.257 0.000 1.225 327 I CB 2.009 39.794 38.000 -0.359 0.000 1.366 327 I HN 0.682 nan 8.210 nan 0.000 0.466 328 T N 6.419 120.723 114.554 -0.416 0.000 2.770 328 T HA 0.459 4.807 4.350 -0.003 0.000 0.297 328 T C -0.419 174.084 174.700 -0.328 0.000 0.997 328 T CA -0.329 61.555 62.100 -0.360 0.000 0.949 328 T CB 0.054 68.789 68.868 -0.221 0.000 0.941 328 T HN 0.055 nan 8.240 nan 0.000 0.457 329 F N 3.523 123.449 119.950 -0.041 0.000 2.385 329 F HA 0.592 5.117 4.527 -0.004 0.000 0.336 329 F C 1.136 176.876 175.800 -0.100 0.000 1.100 329 F CA -1.323 56.665 58.000 -0.020 0.000 1.116 329 F CB 0.110 39.124 39.000 0.023 0.000 1.166 329 F HN 0.492 nan 8.300 nan 0.000 0.511 330 L N -0.082 121.162 121.223 0.035 0.000 7.010 330 L HA -0.491 3.847 4.340 -0.003 0.000 0.053 330 L C 1.775 178.289 176.870 -0.594 0.000 1.604 330 L CA 1.219 55.820 54.840 -0.399 0.000 1.640 330 L CB -1.358 40.417 42.059 -0.474 0.000 2.749 330 L HN 0.570 nan 8.230 nan 0.000 1.088 331 K N 0.255 120.068 120.400 -0.979 0.000 1.984 331 K HA -0.113 4.205 4.320 -0.003 0.000 0.209 331 K C 0.470 176.856 176.600 -0.357 0.000 1.046 331 K CA 2.196 58.145 56.287 -0.564 0.000 0.934 331 K CB -0.484 31.715 32.500 -0.502 0.000 0.717 331 K HN 0.830 nan 8.250 nan 0.000 0.438 332 D N -1.181 118.914 120.400 -0.510 0.000 3.256 332 D HA 0.148 4.786 4.640 -0.003 0.000 0.332 332 D C -1.074 175.003 176.300 -0.371 0.000 1.327 332 D CA -0.493 53.291 54.000 -0.361 0.000 0.735 332 D CB -1.082 39.567 40.800 -0.252 0.000 1.280 332 D HN 0.180 nan 8.370 nan 0.000 0.572 333 F N 1.187 120.988 119.950 -0.249 0.000 2.318 333 F HA 0.348 4.873 4.527 -0.003 0.000 0.356 333 F C 0.487 175.798 175.800 -0.815 0.000 1.109 333 F CA -0.823 56.923 58.000 -0.423 0.000 1.234 333 F CB 1.043 40.002 39.000 -0.068 0.000 1.545 333 F HN -0.221 nan 8.300 nan 0.000 0.534 334 T N 2.878 117.050 114.554 -0.637 0.000 2.728 334 T HA 0.431 4.779 4.350 -0.003 0.000 0.296 334 T C -0.816 173.488 174.700 -0.661 0.000 0.940 334 T CA -0.163 61.615 62.100 -0.536 0.000 1.013 334 T CB 0.195 68.902 68.868 -0.268 0.000 0.912 334 T HN 0.105 nan 8.240 nan 0.000 0.484 335 Y N 1.174 121.495 120.300 0.035 0.000 2.446 335 Y HA 0.551 5.100 4.550 -0.003 0.000 0.345 335 Y C 0.826 176.924 175.900 0.330 0.000 0.984 335 Y CA -1.403 56.806 58.100 0.181 0.000 1.058 335 Y CB 1.589 40.238 38.460 0.315 0.000 1.220 335 Y HN 0.699 nan 8.280 nan 0.000 0.455 336 S N 0.927 116.909 115.700 0.470 0.000 2.690 336 S HA 0.442 4.910 4.470 -0.003 0.000 0.285 336 S C 0.825 175.577 174.600 0.252 0.000 1.135 336 S CA -0.777 57.611 58.200 0.313 0.000 1.020 336 S CB 1.296 64.596 63.200 0.166 0.000 1.159 336 S HN 0.674 nan 8.310 nan 0.000 0.534 337 K N 0.333 120.612 120.400 -0.201 0.000 2.057 337 K HA -0.116 4.202 4.320 -0.003 0.000 0.206 337 K C 1.732 178.359 176.600 0.044 0.000 1.050 337 K CA 1.677 57.736 56.287 -0.379 0.000 0.935 337 K CB -0.511 31.616 32.500 -0.623 0.000 0.715 337 K HN 0.734 nan 8.250 nan 0.000 0.439 338 D N 1.213 121.662 120.400 0.081 0.000 2.133 338 D HA -0.195 4.443 4.640 -0.003 0.000 0.195 338 D C 1.440 177.910 176.300 0.283 0.000 0.997 338 D CA 1.532 55.636 54.000 0.173 0.000 0.840 338 D CB 0.098 40.982 40.800 0.140 0.000 0.947 338 D HN 0.110 nan 8.370 nan 0.000 0.452 339 D N -0.843 119.769 120.400 0.353 0.000 2.144 339 D HA -0.129 4.509 4.640 -0.003 0.000 0.200 339 D C 1.870 178.361 176.300 0.317 0.000 0.978 339 D CA 0.521 54.765 54.000 0.408 0.000 0.833 339 D CB -0.323 40.734 40.800 0.429 0.000 0.961 339 D HN 0.309 nan 8.370 nan 0.000 0.470 340 F N 0.682 120.745 119.950 0.188 0.000 2.171 340 F HA -0.136 4.389 4.527 -0.004 0.000 0.300 340 F C 2.447 178.273 175.800 0.043 0.000 1.090 340 F CA 0.954 59.020 58.000 0.110 0.000 1.293 340 F CB -0.685 38.520 39.000 0.342 0.000 1.013 340 F HN 0.086 nan 8.300 nan 0.000 0.486 341 H N 0.066 119.263 119.070 0.211 0.000 2.389 341 H HA -0.028 4.526 4.556 -0.004 0.000 0.299 341 H C 2.231 177.590 175.328 0.051 0.000 1.081 341 H CA 1.703 57.819 56.048 0.113 0.000 1.345 341 H CB -0.031 29.785 29.762 0.090 0.000 1.393 341 H HN 0.034 nan 8.280 nan 0.000 0.520 342 R N -0.335 120.160 120.500 -0.009 0.000 2.189 342 R HA 0.101 4.439 4.340 -0.003 0.000 0.218 342 R C 2.061 178.276 176.300 -0.143 0.000 1.074 342 R CA 0.770 56.813 56.100 -0.095 0.000 0.991 342 R CB 0.066 30.383 30.300 0.028 0.000 0.883 342 R HN 0.327 nan 8.270 nan 0.000 0.457 343 A N -0.046 122.656 122.820 -0.197 0.000 2.235 343 A HA 0.227 4.545 4.320 -0.003 0.000 0.208 343 A C 1.345 178.855 177.584 -0.123 0.000 1.172 343 A CA 0.784 52.610 52.037 -0.353 0.000 0.786 343 A CB -0.171 18.006 19.000 -1.372 0.000 0.804 343 A HN 0.415 nan 8.150 nan 0.000 0.479 344 G N -1.675 107.071 108.800 -0.089 0.000 2.144 344 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.218 344 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.218 344 G C -0.021 174.923 174.900 0.074 0.000 0.988 344 G CA 0.076 45.182 45.100 0.009 0.000 0.659 344 G HN 0.388 nan 8.290 nan 0.000 0.522 345 L N 1.046 122.330 121.223 0.101 0.000 2.357 345 L HA 0.571 4.909 4.340 -0.003 0.000 0.273 345 L C 1.063 178.117 176.870 0.307 0.000 1.080 345 L CA -0.992 54.000 54.840 0.253 0.000 0.803 345 L CB 1.203 43.499 42.059 0.395 0.000 1.174 345 L HN 0.462 nan 8.230 nan 0.000 0.443 346 Q N 0.948 120.925 119.800 0.295 0.000 2.227 346 Q HA 0.225 4.563 4.340 -0.003 0.000 0.245 346 Q C 0.646 176.795 176.000 0.247 0.000 0.926 346 Q CA -0.752 55.206 55.803 0.259 0.000 0.895 346 Q CB 1.871 30.707 28.738 0.163 0.000 1.230 346 Q HN 0.420 nan 8.270 nan 0.000 0.450 347 V N 1.524 121.526 119.914 0.146 0.000 2.594 347 V HA -0.268 3.850 4.120 -0.003 0.000 0.253 347 V C 1.320 177.473 176.094 0.098 0.000 1.069 347 V CA 2.256 64.597 62.300 0.069 0.000 1.082 347 V CB -0.418 31.390 31.823 -0.026 0.000 0.680 347 V HN 0.843 nan 8.190 nan 0.000 0.469 348 E N -0.539 119.735 120.200 0.123 0.000 2.204 348 E HA -0.174 4.173 4.350 -0.003 0.000 0.195 348 E C 1.647 178.381 176.600 0.223 0.000 0.990 348 E CA 1.581 58.059 56.400 0.131 0.000 0.821 348 E CB -0.247 29.515 29.700 0.104 0.000 0.750 348 E HN 0.770 nan 8.360 nan 0.000 0.477 349 F N -0.472 119.528 119.950 0.084 0.000 2.500 349 F HA 0.244 4.770 4.527 -0.003 0.000 0.285 349 F C 1.575 177.475 175.800 0.167 0.000 1.088 349 F CA 0.110 58.178 58.000 0.114 0.000 1.432 349 F CB 0.032 39.110 39.000 0.130 0.000 1.131 349 F HN -0.093 nan 8.300 nan 0.000 0.582 350 I N 0.521 121.166 120.570 0.125 0.000 2.179 350 I HA -0.320 3.848 4.170 -0.003 0.000 0.242 350 I C 2.021 178.154 176.117 0.028 0.000 1.088 350 I CA 1.214 62.550 61.300 0.060 0.000 1.357 350 I CB -0.622 37.447 38.000 0.115 0.000 1.051 350 I HN 0.096 nan 8.210 nan 0.000 0.409 351 N N 0.723 119.432 118.700 0.015 0.000 2.069 351 N HA -0.132 4.606 4.740 -0.003 0.000 0.191 351 N C -0.668 174.863 175.510 0.034 0.000 1.031 351 N CA 1.576 54.632 53.050 0.009 0.000 0.852 351 N CB -1.810 36.678 38.487 0.001 0.000 1.018 351 N HN 0.225 nan 8.380 nan 0.000 0.423 352 P HA -0.069 nan 4.420 nan 0.000 0.215 352 P C 1.665 178.959 177.300 -0.010 0.000 1.157 352 P CA 0.889 64.000 63.100 0.019 0.000 0.868 352 P CB 0.017 31.736 31.700 0.033 0.000 0.788 353 I N -2.111 118.384 120.570 -0.125 0.000 2.113 353 I HA -0.304 3.864 4.170 -0.003 0.000 0.242 353 I C 2.151 178.172 176.117 -0.160 0.000 1.064 353 I CA 1.743 62.933 61.300 -0.183 0.000 1.320 353 I CB -0.682 37.120 38.000 -0.331 0.000 1.028 353 I HN -0.135 nan 8.210 nan 0.000 0.406 354 F N 0.588 120.394 119.950 -0.240 0.000 2.234 354 F HA -0.174 4.351 4.527 -0.004 0.000 0.299 354 F C 2.567 178.186 175.800 -0.302 0.000 1.087 354 F CA 1.528 59.351 58.000 -0.295 0.000 1.340 354 F CB -0.469 38.402 39.000 -0.216 0.000 1.031 354 F HN 0.114 nan 8.300 nan 0.000 0.500 355 E N -0.231 119.970 120.200 0.001 0.000 2.047 355 E HA -0.259 4.089 4.350 -0.003 0.000 0.191 355 E C 2.205 178.760 176.600 -0.076 0.000 0.987 355 E CA 1.225 57.603 56.400 -0.037 0.000 0.799 355 E CB -0.350 29.360 29.700 0.016 0.000 0.752 355 E HN 0.354 nan 8.360 nan 0.000 0.449 356 F N 1.053 120.901 119.950 -0.169 0.000 2.134 356 F HA -0.168 4.357 4.527 -0.003 0.000 0.299 356 F C 2.337 177.998 175.800 -0.232 0.000 1.097 356 F CA 1.666 59.570 58.000 -0.160 0.000 1.264 356 F CB -0.324 38.604 39.000 -0.119 0.000 1.001 356 F HN -0.035 nan 8.300 nan 0.000 0.479 357 S N 0.270 115.780 115.700 -0.316 0.000 2.368 357 S HA -0.209 4.259 4.470 -0.003 0.000 0.225 357 S C 2.102 176.276 174.600 -0.709 0.000 1.030 357 S CA 1.325 59.186 58.200 -0.565 0.000 0.999 357 S CB -0.418 62.269 63.200 -0.855 0.000 0.844 357 S HN 0.378 nan 8.310 nan 0.000 0.459 358 R N 0.801 120.854 120.500 -0.745 0.000 2.075 358 R HA -0.031 4.307 4.340 -0.003 0.000 0.232 358 R C 2.435 178.518 176.300 -0.363 0.000 1.126 358 R CA 1.223 56.993 56.100 -0.548 0.000 0.963 358 R CB -0.378 29.692 30.300 -0.384 0.000 0.858 358 R HN 0.408 nan 8.270 nan 0.000 0.435 359 A N 0.440 123.057 122.820 -0.338 0.000 1.930 359 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 359 A C 2.081 179.474 177.584 -0.318 0.000 1.175 359 A CA 1.032 52.899 52.037 -0.283 0.000 0.627 359 A CB -0.268 18.581 19.000 -0.250 0.000 0.815 359 A HN 0.192 nan 8.150 nan 0.000 0.443 360 M N -0.372 118.952 119.600 -0.459 0.000 2.108 360 M HA -0.107 4.371 4.480 -0.003 0.000 0.261 360 M C 2.426 178.624 176.300 -0.171 0.000 1.066 360 M CA 1.740 56.818 55.300 -0.369 0.000 1.107 360 M CB -1.513 30.830 32.600 -0.427 0.000 1.356 360 M HN 0.487 nan 8.290 nan 0.000 0.406 361 S N 0.700 116.322 115.700 -0.129 0.000 2.370 361 S HA -0.131 4.337 4.470 -0.003 0.000 0.226 361 S C 2.061 176.641 174.600 -0.035 0.000 1.033 361 S CA 2.056 60.248 58.200 -0.013 0.000 1.011 361 S CB -0.183 63.057 63.200 0.066 0.000 0.852 361 S HN 0.675 nan 8.310 nan 0.000 0.457 362 S N 1.029 116.677 115.700 -0.086 0.000 2.423 362 S HA 0.080 4.548 4.470 -0.003 0.000 0.231 362 S C 1.816 176.385 174.600 -0.051 0.000 1.014 362 S CA 0.713 58.877 58.200 -0.059 0.000 0.965 362 S CB -0.632 62.522 63.200 -0.077 0.000 0.785 362 S HN 0.533 nan 8.310 nan 0.000 0.495 363 L N 1.266 122.443 121.223 -0.078 0.000 2.275 363 L HA 0.108 4.446 4.340 -0.003 0.000 0.215 363 L C 1.778 178.623 176.870 -0.042 0.000 1.119 363 L CA 0.577 55.374 54.840 -0.070 0.000 0.790 363 L CB -1.231 40.760 42.059 -0.114 0.000 0.919 363 L HN 0.637 nan 8.230 nan 0.000 0.443 364 G N 1.208 109.993 108.800 -0.025 0.000 2.338 364 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.296 364 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.296 364 G C 0.138 175.045 174.900 0.012 0.000 1.040 364 G CA -0.160 44.947 45.100 0.011 0.000 1.004 364 G HN 0.209 nan 8.290 nan 0.000 0.509 365 L N 0.338 121.541 121.223 -0.033 0.000 2.461 365 L HA 0.363 4.701 4.340 -0.003 0.000 0.272 365 L C 0.975 177.890 176.870 0.074 0.000 1.197 365 L CA 0.027 54.809 54.840 -0.098 0.000 0.836 365 L CB 0.414 42.147 42.059 -0.543 0.000 1.105 365 L HN 0.607 nan 8.230 nan 0.000 0.477 366 D N -0.177 120.274 120.400 0.085 0.000 2.588 366 D HA 0.140 4.778 4.640 -0.003 0.000 0.268 366 D C 0.327 176.719 176.300 0.154 0.000 1.176 366 D CA -0.597 53.486 54.000 0.139 0.000 1.080 366 D CB 0.588 41.469 40.800 0.136 0.000 1.186 366 D HN 0.304 nan 8.370 nan 0.000 0.619 367 D N -0.425 120.036 120.400 0.102 0.000 2.097 367 D HA -0.133 4.505 4.640 -0.003 0.000 0.195 367 D C 1.990 178.293 176.300 0.006 0.000 0.989 367 D CA 2.185 56.223 54.000 0.064 0.000 0.827 367 D CB -0.661 40.148 40.800 0.016 0.000 0.966 367 D HN 0.524 nan 8.370 nan 0.000 0.456 368 A N 1.028 123.791 122.820 -0.095 0.000 1.908 368 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 368 A C 2.113 179.527 177.584 -0.283 0.000 1.181 368 A CA 1.728 53.606 52.037 -0.265 0.000 0.627 368 A CB -0.576 18.055 19.000 -0.615 0.000 0.818 368 A HN 0.225 nan 8.150 nan 0.000 0.445 369 E N -1.613 118.426 120.200 -0.267 0.000 2.072 369 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 369 E C 1.859 178.385 176.600 -0.122 0.000 0.985 369 E CA 1.324 57.614 56.400 -0.184 0.000 0.801 369 E CB -0.299 29.322 29.700 -0.132 0.000 0.750 369 E HN 0.748 nan 8.360 nan 0.000 0.452 370 Y N 0.741 121.003 120.300 -0.064 0.000 2.128 370 Y HA -0.247 4.301 4.550 -0.004 0.000 0.284 370 Y C 2.383 178.237 175.900 -0.076 0.000 1.154 370 Y CA 1.323 59.386 58.100 -0.061 0.000 1.149 370 Y CB -0.608 37.805 38.460 -0.079 0.000 0.976 370 Y HN 0.055 nan 8.280 nan 0.000 0.505 371 A N -0.105 122.758 122.820 0.072 0.000 1.883 371 A HA -0.187 4.131 4.320 -0.003 0.000 0.217 371 A C 2.287 179.946 177.584 0.127 0.000 1.186 371 A CA 1.845 53.907 52.037 0.040 0.000 0.624 371 A CB -1.138 17.899 19.000 0.061 0.000 0.822 371 A HN 0.475 nan 8.150 nan 0.000 0.444 372 L N -1.403 119.871 121.223 0.086 0.000 2.056 372 L HA -0.148 4.190 4.340 -0.003 0.000 0.207 372 L C 2.529 179.463 176.870 0.106 0.000 1.078 372 L CA 0.936 55.851 54.840 0.125 0.000 0.749 372 L CB -0.479 41.641 42.059 0.103 0.000 0.901 372 L HN 0.387 nan 8.230 nan 0.000 0.433 373 L N 0.013 121.277 121.223 0.068 0.000 2.042 373 L HA -0.213 4.125 4.340 -0.003 0.000 0.210 373 L C 2.295 179.202 176.870 0.062 0.000 1.076 373 L CA 1.737 56.614 54.840 0.061 0.000 0.749 373 L CB -0.347 41.719 42.059 0.011 0.000 0.893 373 L HN 0.100 nan 8.230 nan 0.000 0.432 374 I N -1.009 119.603 120.570 0.069 0.000 2.142 374 I HA -0.328 3.840 4.170 -0.003 0.000 0.240 374 I C 2.572 178.694 176.117 0.007 0.000 1.078 374 I CA 1.275 62.610 61.300 0.058 0.000 1.343 374 I CB -0.629 37.396 38.000 0.042 0.000 1.046 374 I HN 0.306 nan 8.210 nan 0.000 0.405 375 A N 1.036 123.849 122.820 -0.012 0.000 1.883 375 A HA -0.215 4.103 4.320 -0.003 0.000 0.217 375 A C 2.316 179.759 177.584 -0.235 0.000 1.186 375 A CA 1.726 53.577 52.037 -0.310 0.000 0.624 375 A CB -0.958 17.700 19.000 -0.569 0.000 0.822 375 A HN 0.406 nan 8.150 nan 0.000 0.444 376 I N -0.078 120.487 120.570 -0.009 0.000 2.163 376 I HA -0.296 3.872 4.170 -0.003 0.000 0.243 376 I C 2.559 178.723 176.117 0.078 0.000 1.085 376 I CA 1.623 62.997 61.300 0.124 0.000 1.347 376 I CB -0.510 37.585 38.000 0.158 0.000 1.044 376 I HN 0.491 nan 8.210 nan 0.000 0.408 377 N N 1.595 120.310 118.700 0.025 0.000 2.166 377 N HA -0.179 4.559 4.740 -0.003 0.000 0.186 377 N C 1.959 177.456 175.510 -0.021 0.000 1.019 377 N CA 1.461 54.521 53.050 0.017 0.000 0.856 377 N CB -0.014 38.484 38.487 0.018 0.000 0.993 377 N HN 0.326 nan 8.380 nan 0.000 0.426 378 I N 0.012 120.498 120.570 -0.139 0.000 2.179 378 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 378 I C 0.480 176.517 176.117 -0.133 0.000 1.088 378 I CA 0.874 62.031 61.300 -0.239 0.000 1.357 378 I CB -0.299 37.363 38.000 -0.563 0.000 1.051 378 I HN -0.022 nan 8.210 nan 0.000 0.409 379 F N 1.646 121.637 119.950 0.069 0.000 2.833 379 F HA 0.158 4.683 4.527 -0.003 0.000 0.327 379 F C 0.750 176.595 175.800 0.075 0.000 1.184 379 F CA -0.440 57.611 58.000 0.086 0.000 1.328 379 F CB -0.959 38.098 39.000 0.094 0.000 1.440 379 F HN -0.180 nan 8.300 nan 0.000 0.569 380 S N 0.719 116.537 115.700 0.197 0.000 2.416 380 S HA 0.405 4.873 4.470 -0.003 0.000 0.287 380 S C 1.379 176.055 174.600 0.126 0.000 1.139 380 S CA -0.244 58.038 58.200 0.138 0.000 1.058 380 S CB 1.361 64.615 63.200 0.091 0.000 0.967 380 S HN 0.516 nan 8.310 nan 0.000 0.495 381 A N 2.921 125.808 122.820 0.111 0.000 2.019 381 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 381 A C 1.739 179.363 177.584 0.066 0.000 1.164 381 A CA 1.421 53.510 52.037 0.087 0.000 0.644 381 A CB -0.293 18.749 19.000 0.069 0.000 0.805 381 A HN 0.821 nan 8.150 nan 0.000 0.449 382 D N -0.739 119.697 120.400 0.060 0.000 2.328 382 D HA -0.015 4.623 4.640 -0.003 0.000 0.226 382 D C 0.272 176.600 176.300 0.046 0.000 1.066 382 D CA -0.236 53.792 54.000 0.047 0.000 0.861 382 D CB -0.273 40.551 40.800 0.040 0.000 0.912 382 D HN 0.063 nan 8.370 nan 0.000 0.521 383 R N 1.555 122.088 120.500 0.055 0.000 2.734 383 R HA 0.214 4.552 4.340 -0.003 0.000 0.266 383 R C -2.179 174.149 176.300 0.046 0.000 1.044 383 R CA -1.592 54.540 56.100 0.053 0.000 1.128 383 R CB -0.937 29.401 30.300 0.065 0.000 1.010 383 R HN 0.126 nan 8.270 nan 0.000 0.461 384 P HA 0.058 nan 4.420 nan 0.000 0.268 384 P C -0.197 177.126 177.300 0.039 0.000 1.204 384 P CA 0.143 63.266 63.100 0.038 0.000 0.768 384 P CB 0.391 32.114 31.700 0.039 0.000 0.842 385 N N -1.073 117.646 118.700 0.032 0.000 2.909 385 N HA -0.124 4.614 4.740 -0.003 0.000 0.242 385 N C -0.550 174.976 175.510 0.027 0.000 0.975 385 N CA 0.495 53.562 53.050 0.028 0.000 0.921 385 N CB -1.791 36.713 38.487 0.029 0.000 1.112 385 N HN 0.201 nan 8.380 nan 0.000 0.581 386 V N 1.896 121.828 119.914 0.031 0.000 2.446 386 V HA -0.034 4.084 4.120 -0.003 0.000 0.276 386 V C 1.676 177.783 176.094 0.021 0.000 1.030 386 V CA 0.673 62.991 62.300 0.030 0.000 1.033 386 V CB 1.272 33.121 31.823 0.043 0.000 0.993 386 V HN 0.217 nan 8.190 nan 0.000 0.477 387 Q N 2.676 122.483 119.800 0.013 0.000 2.354 387 Q HA 0.091 4.429 4.340 -0.003 0.000 0.203 387 Q C 0.463 176.467 176.000 0.005 0.000 0.933 387 Q CA 0.816 56.623 55.803 0.007 0.000 0.901 387 Q CB 0.391 29.130 28.738 0.002 0.000 1.007 387 Q HN 0.769 nan 8.270 nan 0.000 0.495 388 E N 0.647 120.850 120.200 0.005 0.000 3.568 388 E HA 0.097 4.445 4.350 -0.003 0.000 0.213 388 E C -2.049 174.556 176.600 0.009 0.000 1.197 388 E CA -1.337 55.063 56.400 0.002 0.000 1.126 388 E CB 0.945 30.639 29.700 -0.009 0.000 1.285 388 E HN 0.123 nan 8.360 nan 0.000 0.418 389 P HA -0.148 nan 4.420 nan 0.000 0.220 389 P C 1.425 178.738 177.300 0.022 0.000 1.148 389 P CA 0.885 64.001 63.100 0.028 0.000 0.803 389 P CB 0.332 32.049 31.700 0.029 0.000 0.782 390 G N 0.783 109.590 108.800 0.010 0.000 2.421 390 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 390 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 390 G C 1.864 176.759 174.900 -0.008 0.000 1.171 390 G CA 0.353 45.455 45.100 0.003 0.000 0.775 390 G HN 0.194 nan 8.290 nan 0.000 0.543 391 R N -0.175 120.315 120.500 -0.016 0.000 2.081 391 R HA -0.042 4.296 4.340 -0.003 0.000 0.235 391 R C 2.720 178.986 176.300 -0.057 0.000 1.131 391 R CA 1.283 57.360 56.100 -0.040 0.000 0.960 391 R CB -0.662 29.612 30.300 -0.042 0.000 0.856 391 R HN 0.343 nan 8.270 nan 0.000 0.436 392 V N 1.032 120.936 119.914 -0.016 0.000 2.295 392 V HA -0.246 3.872 4.120 -0.003 0.000 0.246 392 V C 2.337 178.443 176.094 0.020 0.000 1.049 392 V CA 2.044 64.356 62.300 0.021 0.000 1.024 392 V CB -0.516 31.374 31.823 0.111 0.000 0.648 392 V HN 0.403 nan 8.190 nan 0.000 0.447 393 E N 0.437 120.657 120.200 0.033 0.000 2.110 393 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 393 E C 2.196 178.804 176.600 0.013 0.000 0.988 393 E CA 1.305 57.731 56.400 0.045 0.000 0.804 393 E CB -0.279 29.446 29.700 0.042 0.000 0.745 393 E HN 0.552 nan 8.360 nan 0.000 0.458 394 A N 0.826 123.633 122.820 -0.022 0.000 1.933 394 A HA -0.142 4.176 4.320 -0.003 0.000 0.218 394 A C 2.156 179.689 177.584 -0.085 0.000 1.175 394 A CA 1.108 53.120 52.037 -0.042 0.000 0.628 394 A CB -0.582 18.389 19.000 -0.048 0.000 0.814 394 A HN 0.344 nan 8.150 nan 0.000 0.444 395 L N -1.081 120.033 121.223 -0.181 0.000 2.291 395 L HA -0.156 4.182 4.340 -0.003 0.000 0.214 395 L C 2.752 179.518 176.870 -0.174 0.000 1.120 395 L CA 1.259 55.885 54.840 -0.357 0.000 0.799 395 L CB -0.315 41.203 42.059 -0.901 0.000 0.925 395 L HN 0.557 nan 8.230 nan 0.000 0.446 396 Q N -0.513 119.294 119.800 0.012 0.000 2.172 396 Q HA -0.196 4.142 4.340 -0.003 0.000 0.200 396 Q C 2.163 178.309 176.000 0.244 0.000 0.964 396 Q CA 0.932 56.897 55.803 0.269 0.000 0.855 396 Q CB 0.254 29.138 28.738 0.243 0.000 0.918 396 Q HN 0.454 nan 8.270 nan 0.000 0.444 397 Q N 0.105 119.971 119.800 0.111 0.000 2.050 397 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 397 Q C -0.710 175.311 176.000 0.036 0.000 0.980 397 Q CA 1.495 57.343 55.803 0.075 0.000 0.840 397 Q CB -1.556 27.200 28.738 0.029 0.000 0.898 397 Q HN 0.480 nan 8.270 nan 0.000 0.424 398 P HA -0.152 nan 4.420 nan 0.000 0.218 398 P C 1.044 178.213 177.300 -0.218 0.000 1.149 398 P CA 1.329 64.312 63.100 -0.196 0.000 0.817 398 P CB -0.282 31.200 31.700 -0.364 0.000 0.785 399 Y N -0.435 119.924 120.300 0.097 0.000 2.263 399 Y HA -0.095 4.454 4.550 -0.003 0.000 0.292 399 Y C 2.623 178.602 175.900 0.132 0.000 1.130 399 Y CA 0.613 58.789 58.100 0.127 0.000 1.179 399 Y CB -1.535 37.039 38.460 0.189 0.000 0.998 399 Y HN -0.271 nan 8.280 nan 0.000 0.532 400 V N 0.201 120.283 119.914 0.280 0.000 2.343 400 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 400 V C 2.287 178.483 176.094 0.170 0.000 1.051 400 V CA 2.283 64.745 62.300 0.269 0.000 1.036 400 V CB -0.494 31.481 31.823 0.253 0.000 0.654 400 V HN 0.410 nan 8.190 nan 0.000 0.451 401 E N 0.036 120.284 120.200 0.079 0.000 2.150 401 E HA -0.159 4.189 4.350 -0.003 0.000 0.193 401 E C 2.185 178.766 176.600 -0.031 0.000 0.985 401 E CA 1.119 57.514 56.400 -0.008 0.000 0.814 401 E CB -0.199 29.491 29.700 -0.017 0.000 0.752 401 E HN 0.571 nan 8.360 nan 0.000 0.466 402 A N 0.784 123.609 122.820 0.009 0.000 1.930 402 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 402 A C 2.086 179.710 177.584 0.066 0.000 1.175 402 A CA 1.052 53.107 52.037 0.030 0.000 0.627 402 A CB -0.525 18.497 19.000 0.037 0.000 0.815 402 A HN 0.378 nan 8.150 nan 0.000 0.443 403 L N -0.812 120.464 121.223 0.088 0.000 2.093 403 L HA -0.050 4.288 4.340 -0.003 0.000 0.208 403 L C 2.155 178.979 176.870 -0.076 0.000 1.085 403 L CA 1.580 56.490 54.840 0.117 0.000 0.755 403 L CB -0.552 41.656 42.059 0.248 0.000 0.904 403 L HN 0.333 nan 8.230 nan 0.000 0.435 404 L N -1.081 119.901 121.223 -0.402 0.000 2.046 404 L HA -0.163 4.175 4.340 -0.003 0.000 0.208 404 L C 2.407 179.045 176.870 -0.387 0.000 1.077 404 L CA 2.118 56.413 54.840 -0.907 0.000 0.747 404 L CB -0.966 40.594 42.059 -0.832 0.000 0.896 404 L HN 0.312 nan 8.230 nan 0.000 0.432 405 S N -1.801 113.794 115.700 -0.175 0.000 2.371 405 S HA -0.165 4.303 4.470 -0.003 0.000 0.224 405 S C 1.838 176.419 174.600 -0.032 0.000 1.029 405 S CA 1.088 59.236 58.200 -0.087 0.000 0.978 405 S CB -0.608 62.568 63.200 -0.041 0.000 0.833 405 S HN 0.594 nan 8.310 nan 0.000 0.466 406 Y N 3.024 123.278 120.300 -0.076 0.000 2.145 406 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 406 Y C 2.874 178.754 175.900 -0.033 0.000 1.145 406 Y CA 2.011 60.090 58.100 -0.034 0.000 1.148 406 Y CB -0.872 37.587 38.460 -0.001 0.000 0.981 406 Y HN 0.409 nan 8.280 nan 0.000 0.507 407 T N -1.433 113.196 114.554 0.126 0.000 2.833 407 T HA -0.229 4.119 4.350 -0.003 0.000 0.269 407 T C 2.003 176.683 174.700 -0.033 0.000 1.054 407 T CA 1.458 63.603 62.100 0.075 0.000 1.135 407 T CB -0.539 68.411 68.868 0.137 0.000 0.869 407 T HN 0.419 nan 8.240 nan 0.000 0.466 408 R N 0.657 121.111 120.500 -0.076 0.000 2.115 408 R HA 0.103 4.441 4.340 -0.003 0.000 0.230 408 R C 2.233 178.477 176.300 -0.093 0.000 1.111 408 R CA 1.056 57.109 56.100 -0.079 0.000 0.976 408 R CB -0.385 29.858 30.300 -0.095 0.000 0.870 408 R HN 0.487 nan 8.270 nan 0.000 0.445 409 I N 0.499 120.984 120.570 -0.141 0.000 2.339 409 I HA -0.161 4.007 4.170 -0.003 0.000 0.245 409 I C 2.524 178.533 176.117 -0.180 0.000 1.096 409 I CA 0.958 62.160 61.300 -0.164 0.000 1.408 409 I CB -0.182 37.691 38.000 -0.211 0.000 1.092 409 I HN 0.134 nan 8.210 nan 0.000 0.423 410 K N 1.041 121.291 120.400 -0.250 0.000 2.026 410 K HA -0.097 4.221 4.320 -0.003 0.000 0.208 410 K C 0.546 177.092 176.600 -0.090 0.000 1.048 410 K CA 1.333 57.502 56.287 -0.197 0.000 0.929 410 K CB 0.226 32.597 32.500 -0.215 0.000 0.713 410 K HN -0.021 nan 8.250 nan 0.000 0.439 411 R N 0.298 120.762 120.500 -0.060 0.000 2.402 411 R HA 0.185 4.523 4.340 -0.003 0.000 0.290 411 R C -2.199 174.085 176.300 -0.026 0.000 1.321 411 R CA -1.747 54.336 56.100 -0.028 0.000 1.283 411 R CB 1.522 31.820 30.300 -0.004 0.000 1.111 411 R HN 0.170 nan 8.270 nan 0.000 0.578 412 P HA -0.083 nan 4.420 nan 0.000 0.236 412 P C 0.168 177.459 177.300 -0.016 0.000 1.177 412 P CA 0.730 63.812 63.100 -0.030 0.000 0.773 412 P CB 0.698 32.376 31.700 -0.037 0.000 0.878 413 Q N -0.143 119.650 119.800 -0.011 0.000 2.250 413 Q HA 0.015 4.353 4.340 -0.003 0.000 0.200 413 Q C 0.521 176.524 176.000 0.004 0.000 0.941 413 Q CA 0.893 56.694 55.803 -0.004 0.000 0.872 413 Q CB -0.633 28.102 28.738 -0.004 0.000 0.965 413 Q HN 0.258 nan 8.270 nan 0.000 0.480 414 D N 1.118 121.522 120.400 0.007 0.000 2.479 414 D HA 0.100 4.738 4.640 -0.003 0.000 0.218 414 D C 0.473 176.792 176.300 0.031 0.000 1.131 414 D CA 0.008 54.019 54.000 0.017 0.000 0.916 414 D CB 0.583 41.393 40.800 0.017 0.000 1.022 414 D HN -0.035 nan 8.370 nan 0.000 0.515 415 Q N 1.925 121.746 119.800 0.034 0.000 2.369 415 Q HA 0.061 4.399 4.340 -0.003 0.000 0.206 415 Q C 1.300 177.351 176.000 0.084 0.000 0.963 415 Q CA 0.680 56.516 55.803 0.055 0.000 0.894 415 Q CB 0.355 29.119 28.738 0.044 0.000 0.965 415 Q HN 0.584 nan 8.270 nan 0.000 0.475 416 L N -0.159 121.100 121.223 0.060 0.000 2.611 416 L HA 0.094 4.432 4.340 -0.003 0.000 0.229 416 L C 2.104 179.005 176.870 0.052 0.000 1.137 416 L CA 0.009 54.880 54.840 0.053 0.000 0.901 416 L CB -0.105 41.970 42.059 0.026 0.000 1.098 416 L HN 0.123 nan 8.230 nan 0.000 0.456 417 R N 0.367 120.913 120.500 0.076 0.000 2.073 417 R HA -0.171 4.167 4.340 -0.003 0.000 0.229 417 R C 2.288 178.656 176.300 0.114 0.000 1.120 417 R CA 1.375 57.519 56.100 0.072 0.000 0.967 417 R CB -0.176 30.168 30.300 0.073 0.000 0.862 417 R HN 0.252 nan 8.270 nan 0.000 0.436 418 F N 2.236 122.191 119.950 0.008 0.000 2.075 418 F HA 0.023 4.548 4.527 -0.003 0.000 0.297 418 F C -1.216 174.592 175.800 0.014 0.000 1.113 418 F CA 0.701 58.711 58.000 0.017 0.000 1.218 418 F CB -1.107 37.909 39.000 0.027 0.000 0.984 418 F HN 0.009 nan 8.300 nan 0.000 0.472 419 P HA -0.195 nan 4.420 nan 0.000 0.215 419 P C 1.546 178.744 177.300 -0.169 0.000 1.157 419 P CA 2.215 65.168 63.100 -0.245 0.000 0.874 419 P CB -0.177 31.476 31.700 -0.080 0.000 0.790 420 R N -1.362 119.087 120.500 -0.085 0.000 2.139 420 R HA -0.083 4.255 4.340 -0.003 0.000 0.243 420 R C 2.404 178.653 176.300 -0.086 0.000 1.145 420 R CA 1.555 57.615 56.100 -0.067 0.000 0.976 420 R CB -0.574 29.701 30.300 -0.041 0.000 0.866 420 R HN 0.235 nan 8.270 nan 0.000 0.449 421 M N -0.292 119.249 119.600 -0.100 0.000 2.160 421 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 421 M C 2.048 178.281 176.300 -0.112 0.000 1.073 421 M CA 1.398 56.640 55.300 -0.097 0.000 1.142 421 M CB -0.106 32.461 32.600 -0.054 0.000 1.358 421 M HN 0.145 nan 8.290 nan 0.000 0.422 422 L N -0.124 120.973 121.223 -0.210 0.000 2.131 422 L HA -0.217 4.121 4.340 -0.003 0.000 0.210 422 L C 2.575 179.387 176.870 -0.097 0.000 1.092 422 L CA 0.800 55.528 54.840 -0.188 0.000 0.759 422 L CB -0.564 41.291 42.059 -0.340 0.000 0.903 422 L HN 0.411 nan 8.230 nan 0.000 0.435 423 M N -0.494 119.052 119.600 -0.090 0.000 2.279 423 M HA -0.167 4.311 4.480 -0.003 0.000 0.264 423 M C 2.092 178.400 176.300 0.013 0.000 1.062 423 M CA 1.406 56.683 55.300 -0.038 0.000 1.099 423 M CB -0.852 31.725 32.600 -0.038 0.000 1.394 423 M HN 0.155 nan 8.290 nan 0.000 0.426 424 K N 0.636 121.053 120.400 0.028 0.000 2.147 424 K HA -0.012 4.306 4.320 -0.003 0.000 0.205 424 K C 2.042 178.738 176.600 0.159 0.000 1.049 424 K CA 0.939 57.311 56.287 0.142 0.000 0.936 424 K CB -0.640 31.933 32.500 0.121 0.000 0.722 424 K HN 0.426 nan 8.250 nan 0.000 0.446 425 L N 0.590 121.857 121.223 0.074 0.000 2.083 425 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 425 L C 2.358 179.247 176.870 0.031 0.000 1.083 425 L CA 0.702 55.571 54.840 0.049 0.000 0.752 425 L CB -0.642 41.435 42.059 0.029 0.000 0.899 425 L HN -0.121 nan 8.230 nan 0.000 0.433 426 V N -0.860 119.070 119.914 0.028 0.000 2.295 426 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 426 V C 2.571 178.680 176.094 0.024 0.000 1.049 426 V CA 2.076 64.388 62.300 0.020 0.000 1.024 426 V CB -0.548 31.283 31.823 0.014 0.000 0.648 426 V HN 0.369 nan 8.190 nan 0.000 0.447 427 S N -0.036 115.698 115.700 0.057 0.000 2.382 427 S HA -0.103 4.365 4.470 -0.003 0.000 0.228 427 S C 1.879 176.450 174.600 -0.048 0.000 1.027 427 S CA 1.390 59.627 58.200 0.062 0.000 0.991 427 S CB -0.383 62.943 63.200 0.209 0.000 0.823 427 S HN 0.464 nan 8.310 nan 0.000 0.469 428 L N 0.833 122.008 121.223 -0.080 0.000 2.201 428 L HA -0.047 4.291 4.340 -0.003 0.000 0.212 428 L C 2.631 179.440 176.870 -0.103 0.000 1.105 428 L CA 0.700 55.426 54.840 -0.190 0.000 0.775 428 L CB -0.269 41.710 42.059 -0.134 0.000 0.913 428 L HN 0.149 nan 8.230 nan 0.000 0.440 429 R N -0.566 119.906 120.500 -0.045 0.000 2.075 429 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 429 R C 2.227 178.512 176.300 -0.025 0.000 1.126 429 R CA 1.613 57.698 56.100 -0.025 0.000 0.963 429 R CB -1.153 29.144 30.300 -0.005 0.000 0.858 429 R HN 0.288 nan 8.270 nan 0.000 0.435 430 T N 2.122 116.662 114.554 -0.023 0.000 2.701 430 T HA -0.046 4.302 4.350 -0.003 0.000 0.263 430 T C 2.061 176.754 174.700 -0.012 0.000 1.040 430 T CA 0.951 63.044 62.100 -0.010 0.000 1.147 430 T CB -0.256 68.613 68.868 0.002 0.000 0.865 430 T HN 0.102 nan 8.240 nan 0.000 0.426 431 L N 0.963 122.161 121.223 -0.042 0.000 2.127 431 L HA -0.142 4.196 4.340 -0.003 0.000 0.211 431 L C 2.814 179.696 176.870 0.018 0.000 1.089 431 L CA 0.891 55.719 54.840 -0.019 0.000 0.757 431 L CB -0.478 41.485 42.059 -0.160 0.000 0.899 431 L HN 0.271 nan 8.230 nan 0.000 0.434 432 S N -0.902 114.777 115.700 -0.035 0.000 2.368 432 S HA -0.190 4.278 4.470 -0.003 0.000 0.225 432 S C 2.197 176.781 174.600 -0.027 0.000 1.030 432 S CA 1.772 59.948 58.200 -0.040 0.000 0.999 432 S CB -0.044 63.130 63.200 -0.042 0.000 0.844 432 S HN 0.469 nan 8.310 nan 0.000 0.459 433 S N 0.755 116.442 115.700 -0.021 0.000 2.368 433 S HA -0.065 4.403 4.470 -0.003 0.000 0.225 433 S C 1.911 176.486 174.600 -0.041 0.000 1.030 433 S CA 1.306 59.487 58.200 -0.030 0.000 0.999 433 S CB -0.524 62.666 63.200 -0.016 0.000 0.844 433 S HN 0.409 nan 8.310 nan 0.000 0.459 434 V N 2.039 121.957 119.914 0.006 0.000 2.332 434 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 434 V C 2.397 178.425 176.094 -0.109 0.000 1.055 434 V CA 1.970 64.290 62.300 0.033 0.000 1.038 434 V CB -0.812 31.116 31.823 0.174 0.000 0.651 434 V HN 0.647 nan 8.190 nan 0.000 0.450 435 H N -0.023 118.866 119.070 -0.303 0.000 2.357 435 H HA -0.120 4.435 4.556 -0.002 0.000 0.301 435 H C 2.419 177.415 175.328 -0.554 0.000 1.082 435 H CA 1.823 57.438 56.048 -0.722 0.000 1.342 435 H CB 0.136 29.518 29.762 -0.634 0.000 1.389 435 H HN 0.422 nan 8.280 nan 0.000 0.511 436 S N 0.479 115.947 115.700 -0.386 0.000 2.399 436 S HA -0.125 4.343 4.470 -0.003 0.000 0.231 436 S C 1.928 176.351 174.600 -0.294 0.000 1.022 436 S CA 1.306 59.303 58.200 -0.339 0.000 0.983 436 S CB -0.073 63.030 63.200 -0.162 0.000 0.803 436 S HN 0.564 nan 8.310 nan 0.000 0.480 437 E N 0.804 120.863 120.200 -0.236 0.000 2.047 437 E HA -0.223 4.125 4.350 -0.003 0.000 0.191 437 E C 2.226 178.692 176.600 -0.224 0.000 0.987 437 E CA 1.175 57.470 56.400 -0.175 0.000 0.799 437 E CB -0.182 29.456 29.700 -0.104 0.000 0.752 437 E HN 0.398 nan 8.360 nan 0.000 0.449 438 Q N 1.175 120.770 119.800 -0.342 0.000 2.112 438 Q HA -0.179 4.159 4.340 -0.003 0.000 0.206 438 Q C 2.066 177.858 176.000 -0.346 0.000 0.987 438 Q CA 1.747 57.332 55.803 -0.363 0.000 0.858 438 Q CB -0.344 28.016 28.738 -0.629 0.000 0.905 438 Q HN 0.121 nan 8.270 nan 0.000 0.420 439 V N 0.320 119.937 119.914 -0.496 0.000 2.261 439 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 439 V C 2.073 178.052 176.094 -0.192 0.000 1.047 439 V CA 1.987 64.073 62.300 -0.356 0.000 1.015 439 V CB -0.808 30.754 31.823 -0.434 0.000 0.642 439 V HN 0.526 nan 8.190 nan 0.000 0.446 440 F N 1.229 121.072 119.950 -0.179 0.000 2.269 440 F HA -0.121 4.404 4.527 -0.003 0.000 0.301 440 F C 2.135 177.880 175.800 -0.090 0.000 1.082 440 F CA 1.180 59.111 58.000 -0.115 0.000 1.360 440 F CB -0.311 38.630 39.000 -0.099 0.000 1.041 440 F HN 0.077 nan 8.300 nan 0.000 0.512 441 A N 0.264 123.024 122.820 -0.100 0.000 1.929 441 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 441 A C 2.238 179.789 177.584 -0.055 0.000 1.176 441 A CA 1.283 53.280 52.037 -0.068 0.000 0.628 441 A CB -0.932 18.031 19.000 -0.062 0.000 0.816 441 A HN 0.459 nan 8.150 nan 0.000 0.444 442 L N -0.793 120.395 121.223 -0.059 0.000 1.989 442 L HA -0.246 4.092 4.340 -0.003 0.000 0.211 442 L C 3.073 179.920 176.870 -0.040 0.000 1.071 442 L CA 1.670 56.489 54.840 -0.034 0.000 0.749 442 L CB -0.579 41.489 42.059 0.015 0.000 0.890 442 L HN 0.323 nan 8.230 nan 0.000 0.431 443 R N -0.144 120.332 120.500 -0.041 0.000 2.134 443 R HA -0.174 4.164 4.340 -0.003 0.000 0.248 443 R C 1.584 177.866 176.300 -0.030 0.000 1.143 443 R CA 1.323 57.403 56.100 -0.034 0.000 0.957 443 R CB -1.431 28.837 30.300 -0.053 0.000 0.867 443 R HN 0.219 nan 8.270 nan 0.000 0.441 444 L N -0.020 121.181 121.223 -0.036 0.000 2.801 444 L HA 0.350 4.688 4.340 -0.003 0.000 0.250 444 L C 0.952 177.800 176.870 -0.036 0.000 1.222 444 L CA 0.973 55.794 54.840 -0.031 0.000 1.054 444 L CB -0.024 42.018 42.059 -0.030 0.000 1.330 444 L HN 0.326 nan 8.230 nan 0.000 0.426 445 A N -0.639 122.154 122.820 -0.046 0.000 2.556 445 A HA 0.316 4.634 4.320 -0.003 0.000 0.208 445 A C 0.063 177.592 177.584 -0.091 0.000 1.156 445 A CA -0.150 51.850 52.037 -0.061 0.000 1.290 445 A CB -0.459 18.505 19.000 -0.061 0.000 1.169 445 A HN 0.262 nan 8.150 nan 0.000 0.468 446 D N -1.226 119.126 120.400 -0.080 0.000 3.948 446 D HA 0.025 4.663 4.640 -0.003 0.000 0.244 446 D C 0.877 177.105 176.300 -0.120 0.000 1.039 446 D CA 0.893 54.831 54.000 -0.104 0.000 1.099 446 D CB -0.925 39.785 40.800 -0.150 0.000 0.877 446 D HN 1.073 nan 8.370 nan 0.000 0.401 447 A N 3.245 126.041 122.820 -0.041 0.000 1.904 447 A HA 0.401 4.719 4.320 -0.003 0.000 0.207 447 A C 1.983 179.600 177.584 0.055 0.000 1.231 447 A CA 2.224 54.271 52.037 0.016 0.000 0.655 447 A CB -1.004 18.032 19.000 0.060 0.000 0.875 447 A HN 2.076 nan 8.150 nan 0.000 0.478 448 A N -2.729 120.160 122.820 0.116 0.000 2.969 448 A HA -0.107 4.211 4.320 -0.003 0.000 0.252 448 A C 0.243 178.023 177.584 0.328 0.000 1.377 448 A CA 0.749 52.889 52.037 0.171 0.000 0.859 448 A CB -2.470 16.578 19.000 0.080 0.000 1.077 448 A HN 0.557 nan 8.150 nan 0.000 0.671 449 L N 0.993 122.387 121.223 0.286 0.000 2.380 449 L HA 0.333 4.671 4.340 -0.003 0.000 0.273 449 L C -1.183 175.773 176.870 0.142 0.000 1.138 449 L CA -1.628 53.351 54.840 0.231 0.000 0.832 449 L CB 0.465 42.656 42.059 0.219 0.000 1.124 449 L HN 0.277 nan 8.230 nan 0.000 0.454 450 P HA 0.101 nan 4.420 nan 0.000 0.270 450 P C -2.282 175.026 177.300 0.013 0.000 1.223 450 P CA -1.257 61.860 63.100 0.029 0.000 0.785 450 P CB -0.064 31.625 31.700 -0.019 0.000 0.923 451 P HA -0.158 nan 4.420 nan 0.000 0.215 451 P C 1.704 178.982 177.300 -0.037 0.000 1.157 451 P CA 0.894 63.995 63.100 0.002 0.000 0.874 451 P CB -0.196 31.498 31.700 -0.009 0.000 0.790 452 L N -1.004 120.173 121.223 -0.077 0.000 2.012 452 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 452 L C 2.228 178.960 176.870 -0.230 0.000 1.073 452 L CA 1.859 56.621 54.840 -0.131 0.000 0.748 452 L CB -1.297 40.680 42.059 -0.136 0.000 0.891 452 L HN -0.119 nan 8.230 nan 0.000 0.431 453 L N -0.861 120.201 121.223 -0.268 0.000 2.027 453 L HA -0.161 4.177 4.340 -0.003 0.000 0.206 453 L C 2.649 179.363 176.870 -0.259 0.000 1.074 453 L CA 1.499 56.051 54.840 -0.480 0.000 0.745 453 L CB -0.915 40.931 42.059 -0.355 0.000 0.898 453 L HN 0.515 nan 8.230 nan 0.000 0.433 454 S N -1.094 114.588 115.700 -0.031 0.000 2.447 454 S HA -0.208 4.260 4.470 -0.003 0.000 0.233 454 S C 1.743 176.383 174.600 0.067 0.000 1.006 454 S CA 1.105 59.354 58.200 0.082 0.000 0.957 454 S CB -0.209 63.096 63.200 0.175 0.000 0.773 454 S HN 0.474 nan 8.310 nan 0.000 0.507 455 E N 1.398 121.600 120.200 0.004 0.000 2.016 455 E HA -0.071 4.277 4.350 -0.003 0.000 0.190 455 E C 2.005 178.588 176.600 -0.028 0.000 0.985 455 E CA 1.182 57.583 56.400 0.002 0.000 0.802 455 E CB -0.281 29.406 29.700 -0.022 0.000 0.762 455 E HN 0.606 nan 8.360 nan 0.000 0.448 456 I N 0.283 120.767 120.570 -0.144 0.000 2.151 456 I HA -0.270 3.898 4.170 -0.003 0.000 0.243 456 I C 1.628 177.743 176.117 -0.004 0.000 1.080 456 I CA 1.036 62.230 61.300 -0.178 0.000 1.339 456 I CB -0.304 37.420 38.000 -0.461 0.000 1.039 456 I HN 0.348 nan 8.210 nan 0.000 0.409 457 W N 1.099 122.418 121.300 0.032 0.000 3.405 457 W HA 0.105 4.763 4.660 -0.004 0.000 0.300 457 W C 0.187 176.708 176.519 0.003 0.000 1.286 457 W CA -0.338 57.026 57.345 0.033 0.000 1.762 457 W CB -1.262 28.238 29.460 0.067 0.000 1.087 457 W HN 0.219 nan 8.180 nan 0.000 0.703 458 D N -0.816 119.689 120.400 0.174 0.000 2.772 458 D HA -0.166 4.472 4.640 -0.003 0.000 0.233 458 D C 1.294 177.624 176.300 0.051 0.000 1.143 458 D CA 0.736 54.796 54.000 0.100 0.000 0.700 458 D CB -1.483 39.371 40.800 0.090 0.000 1.076 458 D HN 0.053 nan 8.370 nan 0.000 0.430 459 V N -1.023 118.899 119.914 0.013 0.000 2.515 459 V HA -0.208 3.910 4.120 -0.003 0.000 0.250 459 V C 1.791 177.706 176.094 -0.299 0.000 1.058 459 V CA 1.960 64.161 62.300 -0.165 0.000 1.064 459 V CB -0.260 31.408 31.823 -0.259 0.000 0.675 459 V HN 0.465 nan 8.190 nan 0.000 0.461 460 H N -1.802 117.294 119.070 0.044 0.000 3.046 460 H HA 0.409 4.963 4.556 -0.004 0.000 0.262 460 H C 0.757 176.099 175.328 0.024 0.000 1.044 460 H CA 0.243 56.309 56.048 0.029 0.000 1.209 460 H CB 1.169 30.946 29.762 0.025 0.000 1.507 460 H HN 0.483 nan 8.280 nan 0.000 0.507 461 E N 0.000 120.272 120.200 0.121 0.000 2.725 461 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 461 E CA 0.000 56.449 56.400 0.082 0.000 0.976 461 E CB 0.000 29.748 29.700 0.081 0.000 0.812 461 E HN 0.000 nan 8.360 nan 0.000 0.440