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 3boe_1_A DATA FIRST_RESID 224 DATA SEQUENCE ISPAQIAEAL QGRGWDAEIV TDASMAGQLV DVRPEGILKC VDGRGSDNTR DATA SEQUENCE MGGPKMPGGI YAIAHNRGVT SIEGLKQITK EVASKGHLPS VHGDHSSDML DATA SEQUENCE GCGFFKLWVT GRFDDMGYPR PQFDADQGAN AVKDAGGIIE MHHGSHTEKV DATA SEQUENCE VYINLLANKT LEPNENDQRF IVDGWAADKF GLDVPKFLIA AAATVEMLGG DATA SEQUENCE PKNAKIVVP 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 224 I HA 0.000 nan 4.170 nan 0.000 0.288 224 I C 0.000 176.130 176.117 0.021 0.000 1.063 224 I CA 0.000 61.310 61.300 0.017 0.000 1.566 224 I CB 0.000 38.011 38.000 0.019 0.000 1.214 225 S N 6.099 121.810 115.700 0.017 0.000 2.632 225 S HA 0.554 5.012 4.470 -0.020 0.000 0.267 225 S C -2.156 172.457 174.600 0.022 0.000 1.276 225 S CA -0.912 57.301 58.200 0.020 0.000 0.998 225 S CB 1.395 64.605 63.200 0.016 0.000 0.953 225 S HN 0.512 nan 8.310 nan 0.000 0.547 226 P HA -0.052 nan 4.420 nan 0.000 0.216 226 P C 1.514 178.825 177.300 0.019 0.000 1.150 226 P CA 1.953 65.071 63.100 0.029 0.000 0.837 226 P CB -0.228 31.493 31.700 0.036 0.000 0.786 227 A N -0.530 122.300 122.820 0.017 0.000 1.930 227 A HA -0.235 4.073 4.320 -0.020 0.000 0.217 227 A C 2.238 179.825 177.584 0.005 0.000 1.175 227 A CA 1.439 53.483 52.037 0.013 0.000 0.627 227 A CB -1.223 17.785 19.000 0.013 0.000 0.815 227 A HN 0.184 nan 8.150 nan 0.000 0.443 228 Q N -0.562 119.240 119.800 0.004 0.000 2.124 228 Q HA -0.093 4.235 4.340 -0.020 0.000 0.202 228 Q C 1.977 177.968 176.000 -0.015 0.000 0.977 228 Q CA 1.425 57.226 55.803 -0.003 0.000 0.850 228 Q CB -0.296 28.443 28.738 0.001 0.000 0.901 228 Q HN 0.752 nan 8.270 nan 0.000 0.429 229 I N 0.425 120.986 120.570 -0.015 0.000 2.179 229 I HA -0.272 3.886 4.170 -0.020 0.000 0.242 229 I C 2.418 178.499 176.117 -0.061 0.000 1.088 229 I CA 0.961 62.237 61.300 -0.040 0.000 1.357 229 I CB -0.398 37.589 38.000 -0.022 0.000 1.051 229 I HN 0.154 nan 8.210 nan 0.000 0.409 230 A N 0.327 123.130 122.820 -0.029 0.000 1.902 230 A HA -0.282 4.026 4.320 -0.020 0.000 0.217 230 A C 2.325 179.897 177.584 -0.020 0.000 1.181 230 A CA 2.041 54.066 52.037 -0.020 0.000 0.623 230 A CB -0.698 18.307 19.000 0.009 0.000 0.818 230 A HN 0.524 nan 8.150 nan 0.000 0.443 231 E N -0.081 120.110 120.200 -0.015 0.000 2.077 231 E HA -0.143 4.195 4.350 -0.020 0.000 0.193 231 E C 2.119 178.704 176.600 -0.024 0.000 0.989 231 E CA 1.134 57.529 56.400 -0.009 0.000 0.800 231 E CB -0.284 29.414 29.700 -0.004 0.000 0.746 231 E HN 0.524 nan 8.360 nan 0.000 0.452 232 A N 1.052 123.842 122.820 -0.049 0.000 1.902 232 A HA -0.143 4.165 4.320 -0.020 0.000 0.217 232 A C 2.220 179.732 177.584 -0.121 0.000 1.181 232 A CA 1.224 53.218 52.037 -0.072 0.000 0.623 232 A CB -0.614 18.335 19.000 -0.083 0.000 0.818 232 A HN 0.320 nan 8.150 nan 0.000 0.443 233 L N -1.056 120.053 121.223 -0.190 0.000 2.056 233 L HA -0.215 4.113 4.340 -0.020 0.000 0.207 233 L C 2.842 179.688 176.870 -0.040 0.000 1.078 233 L CA 1.389 56.027 54.840 -0.338 0.000 0.749 233 L CB -0.612 41.163 42.059 -0.473 0.000 0.901 233 L HN 0.467 nan 8.230 nan 0.000 0.433 234 Q N -0.119 119.697 119.800 0.027 0.000 2.170 234 Q HA -0.138 4.190 4.340 -0.020 0.000 0.203 234 Q C 2.265 178.314 176.000 0.081 0.000 0.976 234 Q CA 1.316 57.175 55.803 0.092 0.000 0.858 234 Q CB -0.370 28.404 28.738 0.060 0.000 0.907 234 Q HN 0.603 nan 8.270 nan 0.000 0.433 235 G N 0.759 109.583 108.800 0.040 0.000 2.470 235 G HA2 -0.219 3.729 3.960 -0.020 0.000 0.220 235 G HA3 -0.219 3.729 3.960 -0.020 0.000 0.220 235 G C 1.198 176.137 174.900 0.064 0.000 1.121 235 G CA 0.169 45.292 45.100 0.038 0.000 0.766 235 G HN 0.200 nan 8.290 nan 0.000 0.553 236 R N -0.402 120.160 120.500 0.103 0.000 2.427 236 R HA 0.301 4.629 4.340 -0.020 0.000 0.262 236 R C 1.462 177.932 176.300 0.283 0.000 0.943 236 R CA 0.376 56.583 56.100 0.178 0.000 1.081 236 R CB 0.396 30.805 30.300 0.182 0.000 1.166 236 R HN 0.288 nan 8.270 nan 0.000 0.534 237 G N 0.353 109.286 108.800 0.222 0.000 2.141 237 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.242 237 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.242 237 G C -0.398 174.611 174.900 0.182 0.000 0.982 237 G CA -0.313 44.883 45.100 0.161 0.000 0.662 237 G HN 0.196 nan 8.290 nan 0.000 0.527 238 W N 0.604 121.898 121.300 -0.009 0.000 2.253 238 W HA 0.626 5.271 4.660 -0.025 0.000 0.348 238 W C 0.272 176.786 176.519 -0.009 0.000 1.229 238 W CA -0.528 56.810 57.345 -0.011 0.000 1.335 238 W CB 0.471 29.924 29.460 -0.013 0.000 1.165 238 W HN 0.073 nan 8.180 nan 0.000 0.631 239 D N 0.675 121.206 120.400 0.219 0.000 2.177 239 D HA 0.615 5.242 4.640 -0.020 0.000 0.247 239 D C -0.763 175.654 176.300 0.194 0.000 1.063 239 D CA -0.076 54.008 54.000 0.140 0.000 0.867 239 D CB 1.131 41.968 40.800 0.062 0.000 1.168 239 D HN 0.357 nan 8.370 nan 0.000 0.445 240 A N 2.488 125.388 122.820 0.133 0.000 2.455 240 A HA 0.633 4.941 4.320 -0.020 0.000 0.300 240 A C -1.118 176.506 177.584 0.067 0.000 1.040 240 A CA -0.855 51.247 52.037 0.109 0.000 0.697 240 A CB 1.281 20.331 19.000 0.083 0.000 1.265 240 A HN 0.621 nan 8.150 nan 0.000 0.407 241 E N 1.904 122.138 120.200 0.056 0.000 2.340 241 E HA 0.705 5.043 4.350 -0.020 0.000 0.273 241 E C -1.539 175.093 176.600 0.054 0.000 0.891 241 E CA -0.782 55.647 56.400 0.048 0.000 0.757 241 E CB 1.665 31.391 29.700 0.044 0.000 1.231 241 E HN 0.482 nan 8.360 nan 0.000 0.439 242 I N 2.883 123.483 120.570 0.051 0.000 2.331 242 I HA 0.334 4.492 4.170 -0.020 0.000 0.292 242 I C -0.053 176.102 176.117 0.065 0.000 0.998 242 I CA -0.984 60.350 61.300 0.058 0.000 1.267 242 I CB 1.334 39.362 38.000 0.046 0.000 1.386 242 I HN 0.509 nan 8.210 nan 0.000 0.476 243 V N 2.002 121.967 119.914 0.084 0.000 2.960 243 V HA 0.701 4.809 4.120 -0.020 0.000 0.315 243 V C 0.143 176.283 176.094 0.077 0.000 1.087 243 V CA -0.635 61.718 62.300 0.087 0.000 0.982 243 V CB 1.664 33.562 31.823 0.125 0.000 1.039 243 V HN 0.781 nan 8.190 nan 0.000 0.437 244 T N -0.566 114.025 114.554 0.062 0.000 2.899 244 T HA 0.284 4.622 4.350 -0.020 0.000 0.284 244 T C 0.802 175.526 174.700 0.041 0.000 1.004 244 T CA 0.340 62.467 62.100 0.045 0.000 1.043 244 T CB 1.180 70.068 68.868 0.033 0.000 1.013 244 T HN 0.968 nan 8.240 nan 0.000 0.518 245 D N 1.633 122.049 120.400 0.026 0.000 2.144 245 D HA -0.123 4.505 4.640 -0.020 0.000 0.199 245 D C 2.162 178.466 176.300 0.006 0.000 0.984 245 D CA 1.383 55.391 54.000 0.012 0.000 0.834 245 D CB -0.992 39.807 40.800 -0.001 0.000 0.955 245 D HN 0.685 nan 8.370 nan 0.000 0.465 246 A N 1.068 123.893 122.820 0.009 0.000 1.978 246 A HA -0.174 4.134 4.320 -0.020 0.000 0.220 246 A C 2.354 179.945 177.584 0.012 0.000 1.170 246 A CA 2.484 54.525 52.037 0.007 0.000 0.636 246 A CB -0.889 18.116 19.000 0.009 0.000 0.810 246 A HN 0.441 nan 8.150 nan 0.000 0.448 247 S N -1.389 114.325 115.700 0.023 0.000 2.474 247 S HA -0.016 4.442 4.470 -0.020 0.000 0.235 247 S C 1.336 175.950 174.600 0.023 0.000 0.997 247 S CA 1.234 59.453 58.200 0.032 0.000 0.949 247 S CB -0.243 62.989 63.200 0.053 0.000 0.766 247 S HN 0.353 nan 8.310 nan 0.000 0.517 248 M N 1.504 121.106 119.600 0.004 0.000 2.419 248 M HA 0.470 4.938 4.480 -0.020 0.000 0.252 248 M C 0.705 176.985 176.300 -0.034 0.000 1.143 248 M CA -0.722 54.558 55.300 -0.033 0.000 0.985 248 M CB -0.866 31.693 32.600 -0.068 0.000 1.489 248 M HN 0.374 nan 8.290 nan 0.000 0.484 249 A N 0.382 123.193 122.820 -0.016 0.000 2.540 249 A HA 0.423 4.730 4.320 -0.020 0.000 0.239 249 A C 1.470 179.044 177.584 -0.017 0.000 1.061 249 A CA 1.184 53.211 52.037 -0.015 0.000 0.758 249 A CB -0.359 18.637 19.000 -0.007 0.000 0.991 249 A HN 0.906 nan 8.150 nan 0.000 0.502 250 G N 1.169 109.959 108.800 -0.018 0.000 2.234 250 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.235 250 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.235 250 G C 0.674 175.560 174.900 -0.023 0.000 0.997 250 G CA 0.735 45.825 45.100 -0.016 0.000 0.623 250 G HN 0.771 nan 8.290 nan 0.000 0.514 251 Q N -0.727 119.051 119.800 -0.037 0.000 2.369 251 Q HA 0.426 4.754 4.340 -0.020 0.000 0.254 251 Q C 1.020 176.990 176.000 -0.049 0.000 0.858 251 Q CA -0.216 55.556 55.803 -0.052 0.000 0.961 251 Q CB 0.912 29.593 28.738 -0.094 0.000 1.119 251 Q HN 0.496 nan 8.270 nan 0.000 0.538 252 L N 2.412 123.608 121.223 -0.045 0.000 2.416 252 L HA 0.189 4.517 4.340 -0.020 0.000 0.272 252 L C -0.137 176.722 176.870 -0.017 0.000 1.161 252 L CA -0.487 54.334 54.840 -0.032 0.000 0.845 252 L CB 0.809 42.848 42.059 -0.034 0.000 1.119 252 L HN -0.072 nan 8.230 nan 0.000 0.464 253 V N -0.575 119.337 119.914 -0.002 0.000 2.925 253 V HA 0.484 4.592 4.120 -0.020 0.000 0.311 253 V C -0.625 175.475 176.094 0.010 0.000 1.104 253 V CA -1.077 61.226 62.300 0.005 0.000 0.954 253 V CB 2.099 33.932 31.823 0.017 0.000 1.022 253 V HN 0.552 nan 8.190 nan 0.000 0.427 254 D N 2.115 122.516 120.400 0.002 0.000 2.382 254 D HA 0.315 4.943 4.640 -0.020 0.000 0.245 254 D C 0.075 176.399 176.300 0.040 0.000 1.120 254 D CA 0.151 54.149 54.000 -0.003 0.000 0.890 254 D CB 2.176 42.969 40.800 -0.013 0.000 1.201 254 D HN 0.517 nan 8.370 nan 0.000 0.433 255 V N 3.249 123.203 119.914 0.066 0.000 2.715 255 V HA 0.078 4.186 4.120 -0.020 0.000 0.299 255 V C 0.798 176.959 176.094 0.112 0.000 1.054 255 V CA 0.081 62.471 62.300 0.149 0.000 1.077 255 V CB 0.699 32.693 31.823 0.285 0.000 0.972 255 V HN 0.505 nan 8.190 nan 0.000 0.484 256 R N 5.940 126.512 120.500 0.119 0.000 2.637 256 R HA 0.520 4.848 4.340 -0.020 0.000 0.291 256 R C -2.302 174.054 176.300 0.092 0.000 0.963 256 R CA -1.990 54.157 56.100 0.078 0.000 0.901 256 R CB 1.465 31.798 30.300 0.055 0.000 1.160 256 R HN 0.379 nan 8.270 nan 0.000 0.457 257 P HA -0.137 nan 4.420 nan 0.000 0.222 257 P C 0.148 177.475 177.300 0.046 0.000 1.147 257 P CA 1.152 64.264 63.100 0.020 0.000 0.790 257 P CB 0.326 32.016 31.700 -0.016 0.000 0.780 258 E N -0.006 120.223 120.200 0.048 0.000 2.427 258 E HA 0.104 4.442 4.350 -0.020 0.000 0.196 258 E C 1.403 178.040 176.600 0.062 0.000 1.028 258 E CA 0.270 56.697 56.400 0.045 0.000 0.864 258 E CB -0.679 29.040 29.700 0.032 0.000 0.813 258 E HN 0.247 nan 8.360 nan 0.000 0.514 259 G N 1.316 110.170 108.800 0.089 0.000 2.415 259 G HA2 0.402 4.350 3.960 -0.020 0.000 0.269 259 G HA3 0.402 4.350 3.960 -0.020 0.000 0.269 259 G C 0.162 175.127 174.900 0.108 0.000 1.209 259 G CA -0.677 44.479 45.100 0.093 0.000 0.835 259 G HN 0.226 nan 8.290 nan 0.000 0.534 260 I N 0.218 120.830 120.570 0.070 0.000 2.519 260 I HA 0.405 4.563 4.170 -0.020 0.000 0.287 260 I C 0.138 176.279 176.117 0.040 0.000 1.047 260 I CA -0.825 60.510 61.300 0.058 0.000 1.381 260 I CB 1.263 39.280 38.000 0.030 0.000 1.417 260 I HN 0.307 nan 8.210 nan 0.000 0.540 261 L N 7.232 128.465 121.223 0.017 0.000 2.369 261 L HA 0.350 4.678 4.340 -0.020 0.000 0.279 261 L C -0.053 176.787 176.870 -0.050 0.000 1.108 261 L CA 0.010 54.807 54.840 -0.072 0.000 0.852 261 L CB -0.056 41.923 42.059 -0.133 0.000 1.169 261 L HN 0.896 nan 8.230 nan 0.000 0.452 262 K N 3.650 124.030 120.400 -0.034 0.000 2.399 262 K HA 0.452 4.760 4.320 -0.020 0.000 0.260 262 K C -0.906 175.704 176.600 0.017 0.000 1.049 262 K CA -0.969 55.324 56.287 0.010 0.000 0.890 262 K CB 0.924 33.442 32.500 0.029 0.000 1.430 262 K HN 0.437 nan 8.250 nan 0.000 0.459 263 C N 1.042 120.381 119.300 0.065 0.000 2.700 263 C HA 0.108 4.556 4.460 -0.020 0.000 0.397 263 C C 2.123 177.147 174.990 0.057 0.000 1.301 263 C CA -0.008 59.047 59.018 0.062 0.000 2.219 263 C CB 0.178 27.990 27.740 0.120 0.000 2.699 263 C HN 0.623 nan 8.230 nan 0.000 0.669 264 V N 1.458 121.417 119.914 0.075 0.000 3.141 264 V HA 0.041 4.149 4.120 -0.020 0.000 0.265 264 V C 1.043 177.332 176.094 0.325 0.000 1.126 264 V CA 1.187 63.585 62.300 0.163 0.000 1.141 264 V CB -1.058 30.828 31.823 0.105 0.000 0.743 264 V HN 0.918 nan 8.190 nan 0.000 0.492 265 D N 1.917 122.468 120.400 0.252 0.000 2.648 265 D HA -0.015 4.613 4.640 -0.020 0.000 0.229 265 D C 1.289 177.646 176.300 0.095 0.000 1.119 265 D CA 1.332 55.464 54.000 0.221 0.000 0.850 265 D CB 1.419 42.116 40.800 -0.171 0.000 1.169 265 D HN 0.367 nan 8.370 nan 0.000 0.489 266 G N 4.102 112.875 108.800 -0.046 0.000 2.985 266 G HA2 -0.037 3.911 3.960 -0.020 0.000 0.209 266 G HA3 -0.037 3.911 3.960 -0.020 0.000 0.209 266 G C 0.869 175.725 174.900 -0.074 0.000 1.165 266 G CA -0.146 44.891 45.100 -0.104 0.000 0.776 266 G HN 0.389 nan 8.290 nan 0.000 0.541 267 R N -0.336 120.123 120.500 -0.068 0.000 2.577 267 R HA 0.470 4.798 4.340 -0.020 0.000 0.269 267 R C 0.956 177.212 176.300 -0.074 0.000 1.084 267 R CA -0.148 55.891 56.100 -0.102 0.000 1.163 267 R CB 0.592 30.776 30.300 -0.194 0.000 1.100 267 R HN 0.122 nan 8.270 nan 0.000 0.547 268 G N -0.108 108.533 108.800 -0.265 0.000 2.606 268 G HA2 0.333 4.281 3.960 -0.020 0.000 0.252 268 G HA3 0.333 4.281 3.960 -0.020 0.000 0.252 268 G C -0.403 174.192 174.900 -0.507 0.000 1.206 268 G CA -0.088 44.824 45.100 -0.313 0.000 0.861 268 G HN 0.589 nan 8.290 nan 0.000 0.561 269 S N -1.525 114.030 115.700 -0.242 0.000 2.724 269 S HA 0.382 4.840 4.470 -0.020 0.000 0.278 269 S C -0.199 174.409 174.600 0.015 0.000 1.190 269 S CA 0.094 58.164 58.200 -0.215 0.000 0.860 269 S CB 1.536 64.291 63.200 -0.740 0.000 1.206 269 S HN 0.603 nan 8.310 nan 0.000 0.507 270 D N 0.076 120.478 120.400 0.004 0.000 2.319 270 D HA 0.139 4.767 4.640 -0.020 0.000 0.230 270 D C 0.153 176.449 176.300 -0.006 0.000 1.094 270 D CA -0.245 53.779 54.000 0.039 0.000 0.856 270 D CB -0.883 39.968 40.800 0.085 0.000 0.915 270 D HN 0.384 nan 8.370 nan 0.000 0.517 271 N N 0.739 119.405 118.700 -0.056 0.000 2.468 271 N HA -0.009 4.719 4.740 -0.020 0.000 0.265 271 N C 0.557 176.058 175.510 -0.014 0.000 1.199 271 N CA 0.489 53.512 53.050 -0.044 0.000 0.928 271 N CB 0.839 39.281 38.487 -0.075 0.000 1.059 271 N HN 0.146 nan 8.380 nan 0.000 0.467 272 T N 0.431 114.984 114.554 -0.002 0.000 3.132 272 T HA 0.308 4.646 4.350 -0.020 0.000 0.274 272 T C 0.349 175.055 174.700 0.010 0.000 1.011 272 T CA -0.264 61.839 62.100 0.006 0.000 0.899 272 T CB -0.090 68.783 68.868 0.008 0.000 1.089 272 T HN 0.450 nan 8.240 nan 0.000 0.543 273 R N 1.449 121.955 120.500 0.011 0.000 2.651 273 R HA 0.426 4.754 4.340 -0.020 0.000 0.282 273 R C -0.219 176.097 176.300 0.027 0.000 1.565 273 R CA -0.539 55.574 56.100 0.021 0.000 1.661 273 R CB 0.524 30.839 30.300 0.025 0.000 1.189 273 R HN 0.248 nan 8.270 nan 0.000 0.621 274 M N -0.259 119.356 119.600 0.025 0.000 2.157 274 M HA 0.231 4.699 4.480 -0.020 0.000 0.304 274 M C 1.446 177.774 176.300 0.048 0.000 1.171 274 M CA 0.539 55.856 55.300 0.030 0.000 1.157 274 M CB 0.295 32.908 32.600 0.023 0.000 1.403 274 M HN 0.732 nan 8.290 nan 0.000 0.473 275 G N 0.438 109.271 108.800 0.056 0.000 2.147 275 G HA2 -0.128 3.820 3.960 -0.020 0.000 0.244 275 G HA3 -0.128 3.820 3.960 -0.020 0.000 0.244 275 G C 0.255 175.225 174.900 0.118 0.000 1.005 275 G CA 0.131 45.278 45.100 0.078 0.000 0.713 275 G HN 1.155 nan 8.290 nan 0.000 0.515 276 G N -0.418 108.446 108.800 0.107 0.000 2.471 276 G HA2 0.831 4.779 3.960 -0.020 0.000 0.332 276 G HA3 0.831 4.779 3.960 -0.020 0.000 0.332 276 G C -2.262 172.681 174.900 0.073 0.000 1.176 276 G CA -1.127 44.047 45.100 0.123 0.000 0.949 276 G HN 0.182 nan 8.290 nan 0.000 0.488 277 P HA 0.254 nan 4.420 nan 0.000 0.274 277 P C -1.026 176.208 177.300 -0.109 0.000 1.237 277 P CA -0.323 62.717 63.100 -0.100 0.000 0.793 277 P CB 1.030 32.495 31.700 -0.391 0.000 0.977 278 K N 2.881 123.230 120.400 -0.086 0.000 2.274 278 K HA 0.606 4.914 4.320 -0.020 0.000 0.262 278 K C 0.065 176.631 176.600 -0.056 0.000 0.961 278 K CA -0.282 55.981 56.287 -0.040 0.000 0.833 278 K CB 1.566 34.086 32.500 0.033 0.000 1.102 278 K HN 0.581 nan 8.250 nan 0.000 0.436 279 M N 2.337 121.900 119.600 -0.062 0.000 2.531 279 M HA 0.337 4.805 4.480 -0.020 0.000 0.286 279 M C -2.621 173.567 176.300 -0.187 0.000 1.232 279 M CA -2.154 53.118 55.300 -0.046 0.000 0.877 279 M CB 2.761 35.346 32.600 -0.026 0.000 1.726 279 M HN 0.071 nan 8.290 nan 0.000 0.463 280 P HA 0.077 nan 4.420 nan 0.000 0.262 280 P C 0.666 177.517 177.300 -0.749 0.000 1.199 280 P CA 1.174 63.864 63.100 -0.683 0.000 0.763 280 P CB 0.261 31.264 31.700 -1.163 0.000 0.790 281 G N 2.889 111.584 108.800 -0.174 0.000 2.153 281 G HA2 -0.087 3.861 3.960 -0.020 0.000 0.252 281 G HA3 -0.087 3.861 3.960 -0.020 0.000 0.252 281 G C 0.771 175.775 174.900 0.175 0.000 0.994 281 G CA 0.490 45.741 45.100 0.251 0.000 0.698 281 G HN 0.965 nan 8.290 nan 0.000 0.521 282 G N 0.137 108.954 108.800 0.029 0.000 2.556 282 G HA2 -0.255 3.693 3.960 -0.020 0.000 0.283 282 G HA3 -0.255 3.693 3.960 -0.020 0.000 0.283 282 G C 1.321 176.155 174.900 -0.110 0.000 1.177 282 G CA 1.826 46.905 45.100 -0.035 0.000 0.978 282 G HN 1.859 nan 8.290 nan 0.000 0.554 283 I N -1.911 118.559 120.570 -0.167 0.000 2.916 283 I HA 0.091 4.249 4.170 -0.020 0.000 0.267 283 I C 2.238 178.343 176.117 -0.019 0.000 1.263 283 I CA 1.565 62.761 61.300 -0.175 0.000 1.471 283 I CB -0.352 37.528 38.000 -0.200 0.000 1.089 283 I HN 0.413 nan 8.210 nan 0.000 0.468 284 Y N 2.192 122.557 120.300 0.107 0.000 2.333 284 Y HA -0.064 4.473 4.550 -0.020 0.000 0.290 284 Y C 2.842 178.804 175.900 0.102 0.000 1.144 284 Y CA 0.654 58.929 58.100 0.292 0.000 1.228 284 Y CB -0.883 37.931 38.460 0.591 0.000 0.985 284 Y HN 0.299 nan 8.280 nan 0.000 0.542 285 A N 0.023 122.834 122.820 -0.014 0.000 1.933 285 A HA -0.166 4.142 4.320 -0.020 0.000 0.218 285 A C 2.278 179.887 177.584 0.041 0.000 1.175 285 A CA 1.705 53.638 52.037 -0.174 0.000 0.628 285 A CB -0.949 17.939 19.000 -0.186 0.000 0.814 285 A HN 0.459 nan 8.150 nan 0.000 0.444 286 I N -0.497 120.080 120.570 0.013 0.000 2.233 286 I HA -0.218 3.940 4.170 -0.020 0.000 0.243 286 I C 2.986 179.163 176.117 0.101 0.000 1.093 286 I CA 0.966 62.269 61.300 0.004 0.000 1.380 286 I CB -0.373 37.539 38.000 -0.147 0.000 1.067 286 I HN 0.333 nan 8.210 nan 0.000 0.413 287 A N 0.160 123.093 122.820 0.188 0.000 1.883 287 A HA -0.299 4.009 4.320 -0.020 0.000 0.217 287 A C 2.376 180.104 177.584 0.240 0.000 1.186 287 A CA 1.931 54.153 52.037 0.309 0.000 0.624 287 A CB -1.167 18.178 19.000 0.576 0.000 0.822 287 A HN 0.549 nan 8.150 nan 0.000 0.444 288 H N 0.038 119.015 119.070 -0.154 0.000 2.321 288 H HA -0.147 4.397 4.556 -0.019 0.000 0.300 288 H C 2.127 177.421 175.328 -0.056 0.000 1.087 288 H CA 1.751 57.472 56.048 -0.544 0.000 1.319 288 H CB -0.305 28.837 29.762 -1.033 0.000 1.379 288 H HN 0.581 nan 8.280 nan 0.000 0.501 289 N N 0.839 119.589 118.700 0.083 0.000 2.205 289 N HA -0.142 4.586 4.740 -0.020 0.000 0.186 289 N C 1.615 177.159 175.510 0.058 0.000 1.015 289 N CA 0.839 53.961 53.050 0.120 0.000 0.862 289 N CB -0.052 38.540 38.487 0.174 0.000 0.986 289 N HN 0.442 nan 8.380 nan 0.000 0.429 290 R N -0.618 119.926 120.500 0.074 0.000 2.317 290 R HA 0.106 4.434 4.340 -0.020 0.000 0.208 290 R C 0.949 177.292 176.300 0.072 0.000 0.914 290 R CA 0.506 56.646 56.100 0.067 0.000 1.060 290 R CB 0.201 30.556 30.300 0.091 0.000 1.015 290 R HN 0.265 nan 8.270 nan 0.000 0.498 291 G N 1.227 110.083 108.800 0.094 0.000 2.176 291 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.252 291 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.252 291 G C 0.027 175.053 174.900 0.209 0.000 1.024 291 G CA 0.050 45.230 45.100 0.134 0.000 0.755 291 G HN 0.148 nan 8.290 nan 0.000 0.507 292 V N 1.103 121.177 119.914 0.268 0.000 2.432 292 V HA 0.566 4.674 4.120 -0.020 0.000 0.271 292 V C 1.399 177.749 176.094 0.426 0.000 1.046 292 V CA 0.894 63.366 62.300 0.287 0.000 0.945 292 V CB 1.297 33.273 31.823 0.254 0.000 0.992 292 V HN 0.758 nan 8.190 nan 0.000 0.471 293 T N -0.621 114.128 114.554 0.324 0.000 3.043 293 T HA 0.152 4.490 4.350 -0.020 0.000 0.272 293 T C 0.645 175.550 174.700 0.342 0.000 0.990 293 T CA 0.313 62.584 62.100 0.285 0.000 0.897 293 T CB 0.269 69.207 68.868 0.117 0.000 1.111 293 T HN 0.654 nan 8.240 nan 0.000 0.529 294 S N 0.929 116.811 115.700 0.303 0.000 2.646 294 S HA 0.561 5.019 4.470 -0.020 0.000 0.276 294 S C 1.196 175.919 174.600 0.204 0.000 1.222 294 S CA -0.978 57.374 58.200 0.252 0.000 1.014 294 S CB 0.694 63.980 63.200 0.145 0.000 0.991 294 S HN -0.002 nan 8.310 nan 0.000 0.533 295 I N 1.195 121.823 120.570 0.097 0.000 2.226 295 I HA -0.130 4.028 4.170 -0.020 0.000 0.245 295 I C 2.646 178.736 176.117 -0.045 0.000 1.100 295 I CA 1.651 62.891 61.300 -0.100 0.000 1.374 295 I CB -1.290 36.659 38.000 -0.085 0.000 1.057 295 I HN 0.966 nan 8.210 nan 0.000 0.413 296 E N 0.867 121.075 120.200 0.013 0.000 2.077 296 E HA -0.190 4.147 4.350 -0.020 0.000 0.193 296 E C 2.290 178.911 176.600 0.035 0.000 0.989 296 E CA 1.409 57.820 56.400 0.019 0.000 0.800 296 E CB -0.219 29.500 29.700 0.032 0.000 0.746 296 E HN 0.474 nan 8.360 nan 0.000 0.452 297 G N 1.195 110.038 108.800 0.071 0.000 2.408 297 G HA2 -0.244 3.704 3.960 -0.020 0.000 0.217 297 G HA3 -0.244 3.704 3.960 -0.020 0.000 0.217 297 G C 1.496 176.454 174.900 0.097 0.000 1.150 297 G CA 0.730 45.889 45.100 0.098 0.000 0.776 297 G HN 0.301 nan 8.290 nan 0.000 0.542 298 L N 0.421 121.691 121.223 0.079 0.000 2.093 298 L HA 0.136 4.464 4.340 -0.020 0.000 0.208 298 L C 2.633 179.497 176.870 -0.010 0.000 1.085 298 L CA 1.802 56.671 54.840 0.049 0.000 0.755 298 L CB -0.366 41.647 42.059 -0.078 0.000 0.904 298 L HN 0.107 nan 8.230 nan 0.000 0.435 299 K N -0.935 119.448 120.400 -0.029 0.000 2.097 299 K HA -0.207 4.101 4.320 -0.020 0.000 0.205 299 K C 2.107 178.707 176.600 -0.001 0.000 1.050 299 K CA 1.503 57.772 56.287 -0.030 0.000 0.938 299 K CB -0.172 32.309 32.500 -0.032 0.000 0.718 299 K HN 0.485 nan 8.250 nan 0.000 0.442 300 Q N 1.133 120.945 119.800 0.020 0.000 2.084 300 Q HA -0.156 4.172 4.340 -0.020 0.000 0.202 300 Q C 1.993 178.017 176.000 0.041 0.000 0.978 300 Q CA 1.364 57.187 55.803 0.034 0.000 0.844 300 Q CB -0.017 28.749 28.738 0.046 0.000 0.898 300 Q HN 0.302 nan 8.270 nan 0.000 0.426 301 I N 0.220 120.815 120.570 0.042 0.000 2.315 301 I HA -0.245 3.913 4.170 -0.020 0.000 0.248 301 I C 2.147 178.266 176.117 0.003 0.000 1.117 301 I CA 1.213 62.533 61.300 0.033 0.000 1.404 301 I CB -0.254 37.769 38.000 0.038 0.000 1.071 301 I HN 0.252 nan 8.210 nan 0.000 0.419 302 T N 0.740 115.287 114.554 -0.012 0.000 2.684 302 T HA -0.197 4.141 4.350 -0.020 0.000 0.267 302 T C 1.893 176.598 174.700 0.009 0.000 1.036 302 T CA 1.354 63.439 62.100 -0.025 0.000 1.148 302 T CB -0.152 68.690 68.868 -0.043 0.000 0.863 302 T HN 0.323 nan 8.240 nan 0.000 0.436 303 K N 0.726 121.138 120.400 0.020 0.000 2.148 303 K HA -0.064 4.244 4.320 -0.020 0.000 0.204 303 K C 2.433 179.071 176.600 0.062 0.000 1.050 303 K CA 0.945 57.253 56.287 0.034 0.000 0.942 303 K CB -0.092 32.424 32.500 0.026 0.000 0.724 303 K HN 0.481 nan 8.250 nan 0.000 0.446 304 E N 1.067 121.316 120.200 0.081 0.000 2.051 304 E HA -0.177 4.161 4.350 -0.020 0.000 0.192 304 E C 1.927 178.661 176.600 0.223 0.000 0.991 304 E CA 1.167 57.650 56.400 0.138 0.000 0.799 304 E CB 0.137 29.931 29.700 0.158 0.000 0.748 304 E HN 0.003 nan 8.360 nan 0.000 0.449 305 V N 1.385 121.418 119.914 0.197 0.000 2.343 305 V HA -0.264 3.844 4.120 -0.020 0.000 0.247 305 V C 2.511 178.743 176.094 0.230 0.000 1.051 305 V CA 1.820 64.289 62.300 0.281 0.000 1.036 305 V CB -0.798 31.057 31.823 0.053 0.000 0.654 305 V HN 0.459 nan 8.190 nan 0.000 0.451 306 A N 0.463 123.357 122.820 0.123 0.000 2.019 306 A HA -0.191 4.117 4.320 -0.020 0.000 0.219 306 A C 2.455 180.073 177.584 0.058 0.000 1.164 306 A CA 2.064 54.148 52.037 0.079 0.000 0.644 306 A CB -0.582 18.446 19.000 0.047 0.000 0.805 306 A HN 0.696 nan 8.150 nan 0.000 0.449 307 S N -1.095 114.647 115.700 0.070 0.000 2.527 307 S HA 0.075 4.533 4.470 -0.020 0.000 0.222 307 S C 1.108 175.718 174.600 0.017 0.000 0.985 307 S CA 0.735 58.958 58.200 0.039 0.000 0.921 307 S CB -0.135 63.091 63.200 0.044 0.000 0.772 307 S HN 0.538 nan 8.310 nan 0.000 0.529 308 K N 0.690 121.114 120.400 0.041 0.000 2.593 308 K HA 0.381 4.689 4.320 -0.020 0.000 0.208 308 K C 0.694 177.179 176.600 -0.191 0.000 1.051 308 K CA 0.204 56.469 56.287 -0.037 0.000 1.111 308 K CB 0.466 32.939 32.500 -0.044 0.000 0.849 308 K HN 0.435 nan 8.250 nan 0.000 0.479 309 G N 1.742 110.412 108.800 -0.217 0.000 2.131 309 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.223 309 G HA3 -0.189 3.759 3.960 -0.020 0.000 0.223 309 G C -0.359 174.174 174.900 -0.612 0.000 0.990 309 G CA -0.326 44.538 45.100 -0.394 0.000 0.671 309 G HN 0.428 nan 8.290 nan 0.000 0.521 310 H N -1.172 117.964 119.070 0.110 0.000 2.961 310 H HA 0.503 5.046 4.556 -0.021 0.000 0.371 310 H C -0.220 175.150 175.328 0.069 0.000 1.190 310 H CA -0.897 55.212 56.048 0.102 0.000 1.138 310 H CB 1.381 31.225 29.762 0.137 0.000 1.816 310 H HN 0.111 nan 8.280 nan 0.000 0.551 311 L N 4.163 125.487 121.223 0.169 0.000 2.281 311 L HA 0.243 4.571 4.340 -0.020 0.000 0.285 311 L C -2.066 174.849 176.870 0.076 0.000 1.074 311 L CA -1.733 53.162 54.840 0.092 0.000 0.817 311 L CB 1.153 43.248 42.059 0.061 0.000 1.168 311 L HN 0.246 nan 8.230 nan 0.000 0.434 312 P HA 0.121 nan 4.420 nan 0.000 0.275 312 P C -0.898 176.381 177.300 -0.035 0.000 1.227 312 P CA -0.212 62.882 63.100 -0.011 0.000 0.781 312 P CB 1.564 33.247 31.700 -0.029 0.000 0.906 313 S N 1.675 117.338 115.700 -0.061 0.000 2.607 313 S HA 0.768 5.226 4.470 -0.020 0.000 0.273 313 S C -0.506 174.030 174.600 -0.107 0.000 1.148 313 S CA -0.659 57.507 58.200 -0.058 0.000 0.833 313 S CB 1.465 64.663 63.200 -0.003 0.000 1.130 313 S HN 0.433 nan 8.310 nan 0.000 0.470 314 V N -0.822 119.033 119.914 -0.099 0.000 3.167 314 V HA 0.990 5.097 4.120 -0.020 0.000 0.310 314 V C -0.892 175.255 176.094 0.089 0.000 1.207 314 V CA -0.780 61.454 62.300 -0.110 0.000 1.059 314 V CB 0.911 32.477 31.823 -0.428 0.000 1.079 314 V HN 1.579 nan 8.190 nan 0.000 0.446 315 H N -0.667 118.445 119.070 0.071 0.000 2.990 315 H HA 0.952 5.498 4.556 -0.015 0.000 0.343 315 H C -0.336 175.070 175.328 0.130 0.000 1.270 315 H CA -0.043 56.076 56.048 0.119 0.000 1.118 315 H CB 1.637 31.542 29.762 0.238 0.000 1.861 315 H HN 1.199 nan 8.280 nan 0.000 0.544 316 G N -0.423 108.427 108.800 0.082 0.000 3.243 316 G HA2 0.551 4.499 3.960 -0.020 0.000 0.248 316 G HA3 0.551 4.499 3.960 -0.020 0.000 0.248 316 G C -1.421 173.597 174.900 0.196 0.000 1.267 316 G CA -0.324 44.782 45.100 0.010 0.000 0.906 316 G HN 1.014 nan 8.290 nan 0.000 0.592 317 D N -3.808 116.618 120.400 0.043 0.000 2.643 317 D HA 0.265 4.893 4.640 -0.020 0.000 0.283 317 D C -0.589 175.634 176.300 -0.128 0.000 1.242 317 D CA -0.662 53.339 54.000 0.001 0.000 0.863 317 D CB 0.548 41.422 40.800 0.124 0.000 1.382 317 D HN 0.297 nan 8.370 nan 0.000 0.444 318 H N -0.523 118.630 119.070 0.138 0.000 2.567 318 H HA 0.380 4.923 4.556 -0.021 0.000 0.294 318 H C 0.182 175.561 175.328 0.084 0.000 1.050 318 H CA 0.110 56.220 56.048 0.103 0.000 1.168 318 H CB 0.333 30.154 29.762 0.100 0.000 1.422 318 H HN 0.268 nan 8.280 nan 0.000 0.562 319 S N -0.924 114.865 115.700 0.148 0.000 2.641 319 S HA 0.054 4.512 4.470 -0.020 0.000 0.239 319 S C 1.533 176.187 174.600 0.089 0.000 1.081 319 S CA -0.031 58.236 58.200 0.112 0.000 0.904 319 S CB 0.676 63.935 63.200 0.098 0.000 0.803 319 S HN 0.159 nan 8.310 nan 0.000 0.510 320 S N 1.017 116.766 115.700 0.082 0.000 2.819 320 S HA 0.261 4.719 4.470 -0.020 0.000 0.249 320 S C -0.383 174.253 174.600 0.059 0.000 1.030 320 S CA -0.349 57.893 58.200 0.069 0.000 1.052 320 S CB 0.276 63.519 63.200 0.071 0.000 1.017 320 S HN 0.341 nan 8.310 nan 0.000 0.576 321 D N 1.529 121.961 120.400 0.052 0.000 3.608 321 D HA -0.204 4.424 4.640 -0.020 0.000 0.152 321 D C 0.879 177.192 176.300 0.021 0.000 0.971 321 D CA 1.339 55.358 54.000 0.031 0.000 1.072 321 D CB -0.701 40.128 40.800 0.048 0.000 0.507 321 D HN 0.200 nan 8.370 nan 0.000 0.520 322 M N -0.087 119.528 119.600 0.026 0.000 2.630 322 M HA 0.070 4.538 4.480 -0.020 0.000 0.254 322 M C 1.871 178.204 176.300 0.055 0.000 1.092 322 M CA 0.718 56.029 55.300 0.017 0.000 1.087 322 M CB -0.675 31.929 32.600 0.006 0.000 1.453 322 M HN 0.259 nan 8.290 nan 0.000 0.509 323 L N -0.609 120.660 121.223 0.077 0.000 2.627 323 L HA 0.131 4.459 4.340 -0.020 0.000 0.232 323 L C 1.922 178.845 176.870 0.089 0.000 1.150 323 L CA -0.255 54.650 54.840 0.108 0.000 0.917 323 L CB -0.526 41.584 42.059 0.086 0.000 1.104 323 L HN 0.299 nan 8.230 nan 0.000 0.445 324 G N -1.138 107.699 108.800 0.062 0.000 2.848 324 G HA2 -0.142 3.806 3.960 -0.020 0.000 0.208 324 G HA3 -0.142 3.806 3.960 -0.020 0.000 0.208 324 G C 0.462 175.415 174.900 0.089 0.000 1.152 324 G CA -0.126 45.026 45.100 0.087 0.000 0.789 324 G HN 0.390 nan 8.290 nan 0.000 0.531 325 C N 1.318 120.601 119.300 -0.028 0.000 2.246 325 C HA 0.646 5.094 4.460 -0.020 0.000 0.329 325 C C 2.143 177.240 174.990 0.178 0.000 1.221 325 C CA -0.205 58.787 59.018 -0.043 0.000 1.697 325 C CB 0.029 27.635 27.740 -0.222 0.000 2.312 325 C HN 0.301 nan 8.230 nan 0.000 0.509 326 G N 3.934 112.867 108.800 0.222 0.000 2.446 326 G HA2 -0.232 3.716 3.960 -0.020 0.000 0.217 326 G HA3 -0.232 3.716 3.960 -0.020 0.000 0.217 326 G C 1.168 176.151 174.900 0.139 0.000 1.168 326 G CA 1.214 46.396 45.100 0.138 0.000 0.771 326 G HN 0.808 nan 8.290 nan 0.000 0.551 327 F N 0.632 120.629 119.950 0.078 0.000 2.069 327 F HA -0.041 4.475 4.527 -0.017 0.000 0.298 327 F C 2.196 178.057 175.800 0.103 0.000 1.113 327 F CA 1.731 59.768 58.000 0.062 0.000 1.214 327 F CB -0.425 38.596 39.000 0.035 0.000 0.978 327 F HN 0.132 nan 8.300 nan 0.000 0.474 328 F N 1.239 121.250 119.950 0.102 0.000 2.171 328 F HA -0.132 4.382 4.527 -0.021 0.000 0.300 328 F C 2.492 178.231 175.800 -0.101 0.000 1.090 328 F CA 2.028 59.994 58.000 -0.056 0.000 1.293 328 F CB -0.646 38.326 39.000 -0.046 0.000 1.013 328 F HN -0.037 nan 8.300 nan 0.000 0.486 329 K N 0.344 120.695 120.400 -0.082 0.000 2.057 329 K HA -0.171 4.137 4.320 -0.020 0.000 0.207 329 K C 2.113 178.564 176.600 -0.248 0.000 1.049 329 K CA 1.730 57.925 56.287 -0.152 0.000 0.931 329 K CB -0.318 32.168 32.500 -0.023 0.000 0.714 329 K HN 0.370 nan 8.250 nan 0.000 0.440 330 L N -0.430 120.661 121.223 -0.220 0.000 2.046 330 L HA -0.202 4.126 4.340 -0.020 0.000 0.208 330 L C 2.449 179.204 176.870 -0.191 0.000 1.077 330 L CA 1.152 55.839 54.840 -0.255 0.000 0.747 330 L CB -0.576 41.283 42.059 -0.334 0.000 0.896 330 L HN 0.420 nan 8.230 nan 0.000 0.432 331 W N 0.053 121.066 121.300 -0.479 0.000 2.354 331 W HA -0.175 4.474 4.660 -0.020 0.000 0.315 331 W C 2.452 178.652 176.519 -0.533 0.000 1.206 331 W CA 1.339 58.415 57.345 -0.449 0.000 1.290 331 W CB -0.723 28.254 29.460 -0.806 0.000 1.152 331 W HN -0.125 nan 8.180 nan 0.000 0.489 332 V N 1.325 120.744 119.914 -0.825 0.000 2.759 332 V HA -0.203 3.905 4.120 -0.020 0.000 0.256 332 V C 2.099 177.940 176.094 -0.422 0.000 1.080 332 V CA 2.686 64.500 62.300 -0.810 0.000 1.101 332 V CB -0.919 30.326 31.823 -0.963 0.000 0.698 332 V HN 0.387 nan 8.190 nan 0.000 0.477 333 T N -3.027 111.341 114.554 -0.309 0.000 3.144 333 T HA 0.317 4.655 4.350 -0.020 0.000 0.249 333 T C 1.410 176.020 174.700 -0.150 0.000 1.089 333 T CA 0.635 62.616 62.100 -0.198 0.000 0.989 333 T CB 0.296 69.066 68.868 -0.163 0.000 0.992 333 T HN 1.138 nan 8.240 nan 0.000 0.540 334 G N 2.174 110.896 108.800 -0.130 0.000 2.143 334 G HA2 -0.285 3.663 3.960 -0.020 0.000 0.248 334 G HA3 -0.285 3.663 3.960 -0.020 0.000 0.248 334 G C 1.054 175.926 174.900 -0.047 0.000 0.991 334 G CA 0.080 45.149 45.100 -0.052 0.000 0.689 334 G HN 0.441 nan 8.290 nan 0.000 0.522 335 R N -0.716 119.703 120.500 -0.136 0.000 2.285 335 R HA 0.111 4.439 4.340 -0.020 0.000 0.213 335 R C 1.429 177.521 176.300 -0.346 0.000 1.068 335 R CA 0.809 56.743 56.100 -0.277 0.000 1.004 335 R CB -0.421 29.623 30.300 -0.427 0.000 0.873 335 R HN 0.536 nan 8.270 nan 0.000 0.467 336 F N 0.115 120.057 119.950 -0.014 0.000 2.664 336 F HA 0.127 4.641 4.527 -0.021 0.000 0.303 336 F C 1.453 177.340 175.800 0.145 0.000 1.092 336 F CA -0.455 57.577 58.000 0.053 0.000 1.305 336 F CB 0.183 39.178 39.000 -0.009 0.000 1.054 336 F HN -0.149 nan 8.300 nan 0.000 0.565 337 D N 0.796 121.321 120.400 0.208 0.000 2.160 337 D HA -0.210 4.418 4.640 -0.020 0.000 0.189 337 D C 1.316 177.695 176.300 0.131 0.000 1.003 337 D CA 1.709 55.799 54.000 0.150 0.000 0.846 337 D CB -0.160 40.678 40.800 0.063 0.000 0.949 337 D HN 0.189 nan 8.370 nan 0.000 0.446 338 D N -0.777 119.681 120.400 0.097 0.000 2.319 338 D HA 0.059 4.687 4.640 -0.020 0.000 0.230 338 D C 1.166 177.524 176.300 0.096 0.000 1.094 338 D CA 0.076 54.119 54.000 0.072 0.000 0.856 338 D CB -0.025 40.797 40.800 0.036 0.000 0.915 338 D HN 0.313 nan 8.370 nan 0.000 0.517 339 M N -1.051 118.660 119.600 0.186 0.000 2.383 339 M HA 0.179 4.647 4.480 -0.020 0.000 0.247 339 M C 0.983 177.327 176.300 0.074 0.000 1.117 339 M CA 0.033 55.463 55.300 0.215 0.000 0.995 339 M CB 0.963 33.835 32.600 0.453 0.000 1.480 339 M HN 0.092 nan 8.290 nan 0.000 0.485 340 G N 0.308 109.137 108.800 0.048 0.000 2.141 340 G HA2 -0.272 3.676 3.960 -0.020 0.000 0.242 340 G HA3 -0.272 3.676 3.960 -0.020 0.000 0.242 340 G C -0.362 174.434 174.900 -0.173 0.000 0.982 340 G CA -0.323 44.723 45.100 -0.091 0.000 0.662 340 G HN 0.459 nan 8.290 nan 0.000 0.527 341 Y N 1.672 121.974 120.300 0.004 0.000 2.304 341 Y HA 0.512 5.050 4.550 -0.019 0.000 0.328 341 Y C -1.158 174.799 175.900 0.094 0.000 1.123 341 Y CA -1.761 56.325 58.100 -0.024 0.000 1.218 341 Y CB 1.166 39.542 38.460 -0.140 0.000 1.207 341 Y HN 0.048 nan 8.280 nan 0.000 0.495 342 P HA 0.278 nan 4.420 nan 0.000 0.279 342 P C -0.870 176.605 177.300 0.290 0.000 1.252 342 P CA -0.621 62.599 63.100 0.200 0.000 0.811 342 P CB 1.219 33.005 31.700 0.144 0.000 1.035 343 R N 1.604 122.137 120.500 0.055 0.000 2.531 343 R HA 0.370 4.698 4.340 -0.020 0.000 0.273 343 R C -1.843 174.162 176.300 -0.493 0.000 1.070 343 R CA -1.689 54.273 56.100 -0.228 0.000 1.112 343 R CB -0.046 30.108 30.300 -0.243 0.000 1.049 343 R HN 0.456 nan 8.270 nan 0.000 0.508 344 P HA -0.007 nan 4.420 nan 0.000 0.271 344 P C -0.830 176.009 177.300 -0.769 0.000 1.218 344 P CA 0.016 62.368 63.100 -1.247 0.000 0.780 344 P CB 0.615 31.034 31.700 -2.136 0.000 0.901 345 Q N 1.441 120.964 119.800 -0.462 0.000 2.242 345 Q HA 0.252 4.580 4.340 -0.020 0.000 0.246 345 Q C -0.391 175.613 176.000 0.007 0.000 0.883 345 Q CA 0.021 55.736 55.803 -0.147 0.000 0.984 345 Q CB -0.538 28.217 28.738 0.028 0.000 1.096 345 Q HN 0.504 nan 8.270 nan 0.000 0.452 346 F N -2.484 117.423 119.950 -0.072 0.000 2.686 346 F HA 0.498 5.012 4.527 -0.021 0.000 0.311 346 F C -1.001 174.813 175.800 0.023 0.000 1.128 346 F CA -1.871 56.117 58.000 -0.021 0.000 0.946 346 F CB 0.746 39.743 39.000 -0.004 0.000 1.336 346 F HN -0.149 nan 8.300 nan 0.000 0.457 347 D N 0.900 121.453 120.400 0.254 0.000 2.478 347 D HA 0.582 5.210 4.640 -0.020 0.000 0.263 347 D C 1.042 177.521 176.300 0.298 0.000 1.153 347 D CA -0.264 53.868 54.000 0.220 0.000 1.038 347 D CB 0.869 41.738 40.800 0.116 0.000 1.120 347 D HN 0.804 nan 8.370 nan 0.000 0.564 348 A N -0.064 122.916 122.820 0.268 0.000 1.908 348 A HA -0.210 4.098 4.320 -0.020 0.000 0.218 348 A C 1.650 179.221 177.584 -0.023 0.000 1.181 348 A CA 1.841 53.880 52.037 0.003 0.000 0.627 348 A CB -0.823 18.264 19.000 0.145 0.000 0.818 348 A HN 0.605 nan 8.150 nan 0.000 0.445 349 D N -0.611 119.813 120.400 0.040 0.000 2.144 349 D HA -0.115 4.513 4.640 -0.020 0.000 0.200 349 D C 2.213 178.520 176.300 0.011 0.000 0.978 349 D CA 1.326 55.339 54.000 0.020 0.000 0.833 349 D CB -0.391 40.427 40.800 0.031 0.000 0.961 349 D HN 0.634 nan 8.370 nan 0.000 0.470 350 Q N 0.139 119.968 119.800 0.048 0.000 2.124 350 Q HA -0.049 4.279 4.340 -0.020 0.000 0.202 350 Q C 2.269 178.219 176.000 -0.083 0.000 0.977 350 Q CA 1.331 57.147 55.803 0.021 0.000 0.850 350 Q CB -0.230 28.568 28.738 0.100 0.000 0.901 350 Q HN 0.261 nan 8.270 nan 0.000 0.429 351 G N 0.749 109.509 108.800 -0.066 0.000 2.404 351 G HA2 -0.225 3.723 3.960 -0.020 0.000 0.215 351 G HA3 -0.225 3.723 3.960 -0.020 0.000 0.215 351 G C 1.503 176.309 174.900 -0.157 0.000 1.174 351 G CA 0.821 45.757 45.100 -0.274 0.000 0.780 351 G HN 0.414 nan 8.290 nan 0.000 0.537 352 A N 1.325 124.092 122.820 -0.087 0.000 1.902 352 A HA -0.108 4.200 4.320 -0.020 0.000 0.217 352 A C 2.286 179.821 177.584 -0.082 0.000 1.181 352 A CA 1.904 53.890 52.037 -0.085 0.000 0.623 352 A CB -0.487 18.482 19.000 -0.052 0.000 0.818 352 A HN 0.342 nan 8.150 nan 0.000 0.443 353 N N 0.449 119.109 118.700 -0.067 0.000 2.166 353 N HA -0.115 4.613 4.740 -0.020 0.000 0.186 353 N C 1.869 177.333 175.510 -0.076 0.000 1.019 353 N CA 1.540 54.556 53.050 -0.056 0.000 0.856 353 N CB -0.551 37.913 38.487 -0.038 0.000 0.993 353 N HN 0.488 nan 8.380 nan 0.000 0.426 354 A N 0.698 123.448 122.820 -0.117 0.000 1.898 354 A HA -0.055 4.253 4.320 -0.020 0.000 0.216 354 A C 2.531 180.046 177.584 -0.116 0.000 1.181 354 A CA 1.162 53.121 52.037 -0.130 0.000 0.620 354 A CB -0.716 18.158 19.000 -0.210 0.000 0.819 354 A HN 0.097 nan 8.150 nan 0.000 0.442 355 V N 0.250 120.082 119.914 -0.137 0.000 2.295 355 V HA -0.269 3.839 4.120 -0.020 0.000 0.246 355 V C 2.541 178.587 176.094 -0.080 0.000 1.049 355 V CA 2.399 64.625 62.300 -0.123 0.000 1.024 355 V CB -0.643 31.078 31.823 -0.170 0.000 0.648 355 V HN 0.680 nan 8.190 nan 0.000 0.447 356 K N -0.073 120.286 120.400 -0.069 0.000 2.026 356 K HA -0.238 4.070 4.320 -0.020 0.000 0.208 356 K C 1.862 178.441 176.600 -0.035 0.000 1.048 356 K CA 1.992 58.253 56.287 -0.043 0.000 0.929 356 K CB -0.252 32.228 32.500 -0.033 0.000 0.713 356 K HN 0.425 nan 8.250 nan 0.000 0.439 357 D N 0.204 120.580 120.400 -0.040 0.000 2.182 357 D HA -0.136 4.492 4.640 -0.020 0.000 0.201 357 D C 1.333 177.616 176.300 -0.028 0.000 0.986 357 D CA 1.296 55.278 54.000 -0.031 0.000 0.847 357 D CB -0.083 40.697 40.800 -0.034 0.000 0.942 357 D HN 0.354 nan 8.370 nan 0.000 0.467 358 A N -0.666 122.132 122.820 -0.036 0.000 2.259 358 A HA 0.454 4.762 4.320 -0.020 0.000 0.208 358 A C 1.651 179.223 177.584 -0.020 0.000 1.201 358 A CA 0.931 52.951 52.037 -0.027 0.000 0.824 358 A CB -0.205 18.774 19.000 -0.034 0.000 0.838 358 A HN 0.247 nan 8.150 nan 0.000 0.485 359 G N -2.139 106.649 108.800 -0.020 0.000 2.176 359 G HA2 -0.029 3.919 3.960 -0.020 0.000 0.232 359 G HA3 -0.029 3.919 3.960 -0.020 0.000 0.232 359 G C 0.699 175.592 174.900 -0.012 0.000 0.986 359 G CA 0.152 45.245 45.100 -0.011 0.000 0.643 359 G HN 1.312 nan 8.290 nan 0.000 0.522 360 G N -0.709 108.076 108.800 -0.026 0.000 2.588 360 G HA2 0.611 4.559 3.960 -0.020 0.000 0.281 360 G HA3 0.611 4.559 3.960 -0.020 0.000 0.281 360 G C -0.070 174.816 174.900 -0.023 0.000 1.236 360 G CA -0.591 44.492 45.100 -0.029 0.000 0.969 360 G HN 0.359 nan 8.290 nan 0.000 0.504 361 I N 0.321 120.879 120.570 -0.019 0.000 2.493 361 I HA 0.332 4.489 4.170 -0.020 0.000 0.298 361 I C -0.503 175.609 176.117 -0.008 0.000 0.998 361 I CA -0.870 60.425 61.300 -0.007 0.000 1.137 361 I CB 1.703 39.706 38.000 0.005 0.000 1.310 361 I HN 0.119 nan 8.210 nan 0.000 0.445 362 I N 4.466 125.038 120.570 0.003 0.000 2.328 362 I HA 0.300 4.458 4.170 -0.020 0.000 0.287 362 I C 0.438 176.580 176.117 0.042 0.000 1.012 362 I CA -0.518 60.792 61.300 0.016 0.000 1.195 362 I CB 0.948 38.953 38.000 0.008 0.000 1.350 362 I HN 0.643 nan 8.210 nan 0.000 0.464 363 E N 6.980 127.227 120.200 0.079 0.000 2.319 363 E HA 0.485 4.823 4.350 -0.020 0.000 0.268 363 E C -1.151 175.518 176.600 0.115 0.000 1.050 363 E CA -0.603 55.838 56.400 0.068 0.000 0.878 363 E CB 1.137 30.871 29.700 0.057 0.000 1.066 363 E HN 0.319 nan 8.360 nan 0.000 0.406 364 M N 3.320 122.938 119.600 0.031 0.000 2.204 364 M HA 0.262 4.730 4.480 -0.020 0.000 0.293 364 M C -1.239 175.054 176.300 -0.013 0.000 0.994 364 M CA -0.684 54.622 55.300 0.010 0.000 0.925 364 M CB 1.153 33.646 32.600 -0.179 0.000 1.577 364 M HN 0.590 nan 8.290 nan 0.000 0.439 365 H N 1.236 120.308 119.070 0.004 0.000 2.509 365 H HA 0.611 5.154 4.556 -0.023 0.000 0.359 365 H C -0.245 175.115 175.328 0.052 0.000 1.253 365 H CA 0.225 56.251 56.048 -0.037 0.000 1.373 365 H CB 0.781 30.478 29.762 -0.107 0.000 1.555 365 H HN 0.653 nan 8.280 nan 0.000 0.586 366 H N -1.998 117.169 119.070 0.162 0.000 2.946 366 H HA 0.632 5.175 4.556 -0.021 0.000 0.365 366 H C 0.354 175.717 175.328 0.058 0.000 1.197 366 H CA -0.935 55.193 56.048 0.134 0.000 1.131 366 H CB 0.969 30.809 29.762 0.131 0.000 1.849 366 H HN 0.934 nan 8.280 nan 0.000 0.555 367 G N 0.075 108.985 108.800 0.183 0.000 2.741 367 G HA2 -0.047 3.901 3.960 -0.020 0.000 0.222 367 G HA3 -0.047 3.901 3.960 -0.020 0.000 0.222 367 G C -0.738 174.143 174.900 -0.033 0.000 1.364 367 G CA -0.277 44.871 45.100 0.080 0.000 0.866 367 G HN 0.870 nan 8.290 nan 0.000 0.555 368 S N -0.044 115.629 115.700 -0.045 0.000 2.638 368 S HA 0.651 5.109 4.470 -0.020 0.000 0.298 368 S C -0.140 174.383 174.600 -0.129 0.000 1.111 368 S CA -0.753 57.408 58.200 -0.065 0.000 1.027 368 S CB 1.150 64.358 63.200 0.012 0.000 1.064 368 S HN 0.627 nan 8.310 nan 0.000 0.525 369 H N 2.116 121.175 119.070 -0.018 0.000 2.767 369 H HA 0.241 4.784 4.556 -0.022 0.000 0.316 369 H C 0.618 175.903 175.328 -0.073 0.000 1.059 369 H CA 0.544 56.554 56.048 -0.062 0.000 1.461 369 H CB 0.642 30.387 29.762 -0.028 0.000 1.475 369 H HN 0.757 nan 8.280 nan 0.000 0.531 370 T N -0.136 114.415 114.554 -0.005 0.000 3.541 370 T HA 0.115 4.453 4.350 -0.020 0.000 0.309 370 T C 0.043 174.690 174.700 -0.088 0.000 0.973 370 T CA -0.765 61.317 62.100 -0.031 0.000 0.993 370 T CB -0.008 68.844 68.868 -0.025 0.000 1.206 370 T HN 0.307 nan 8.240 nan 0.000 0.489 371 E N 1.858 121.943 120.200 -0.192 0.000 2.465 371 E HA 0.207 4.545 4.350 -0.020 0.000 0.260 371 E C 0.819 177.340 176.600 -0.132 0.000 0.980 371 E CA 0.216 56.441 56.400 -0.292 0.000 0.927 371 E CB 0.759 29.953 29.700 -0.844 0.000 0.934 371 E HN 0.419 nan 8.360 nan 0.000 0.459 372 K N 1.205 121.559 120.400 -0.077 0.000 2.355 372 K HA 0.262 4.570 4.320 -0.020 0.000 0.198 372 K C -0.258 176.325 176.600 -0.028 0.000 1.039 372 K CA -0.034 56.230 56.287 -0.037 0.000 1.075 372 K CB 1.106 33.594 32.500 -0.020 0.000 0.870 372 K HN 0.260 nan 8.250 nan 0.000 0.540 373 V N 0.085 119.991 119.914 -0.014 0.000 3.264 373 V HA 0.304 4.412 4.120 -0.020 0.000 0.294 373 V C -1.995 174.129 176.094 0.050 0.000 1.429 373 V CA -0.880 61.397 62.300 -0.039 0.000 1.053 373 V CB 2.432 34.151 31.823 -0.172 0.000 1.128 373 V HN -0.267 nan 8.190 nan 0.000 0.452 374 V N 4.376 124.318 119.914 0.047 0.000 2.444 374 V HA 0.535 4.643 4.120 -0.020 0.000 0.294 374 V C -1.260 174.837 176.094 0.005 0.000 1.022 374 V CA -0.550 61.860 62.300 0.184 0.000 0.850 374 V CB 1.493 33.523 31.823 0.345 0.000 0.992 374 V HN 0.761 nan 8.190 nan 0.000 0.426 375 Y N 4.656 125.065 120.300 0.181 0.000 2.330 375 Y HA 0.583 5.146 4.550 0.021 0.000 0.336 375 Y C 0.331 176.307 175.900 0.127 0.000 1.036 375 Y CA -0.613 57.570 58.100 0.138 0.000 1.125 375 Y CB 1.582 40.114 38.460 0.120 0.000 1.194 375 Y HN 0.467 nan 8.280 nan 0.000 0.469 376 I N 4.045 124.766 120.570 0.252 0.000 2.371 376 I HA 0.171 4.329 4.170 -0.020 0.000 0.282 376 I C -0.493 175.753 176.117 0.214 0.000 1.031 376 I CA -0.644 60.767 61.300 0.184 0.000 1.180 376 I CB 0.714 38.776 38.000 0.103 0.000 1.336 376 I HN 0.556 nan 8.210 nan 0.000 0.467 377 N N 6.988 125.829 118.700 0.235 0.000 2.422 377 N HA 0.296 5.024 4.740 -0.020 0.000 0.264 377 N C 0.104 175.809 175.510 0.324 0.000 1.063 377 N CA -0.155 53.050 53.050 0.258 0.000 0.959 377 N CB 1.019 39.672 38.487 0.277 0.000 1.087 377 N HN 0.557 nan 8.380 nan 0.000 0.483 378 L N 2.473 123.844 121.223 0.247 0.000 2.728 378 L HA 0.298 4.626 4.340 -0.020 0.000 0.238 378 L C -0.225 176.737 176.870 0.153 0.000 1.143 378 L CA -0.255 54.731 54.840 0.243 0.000 0.937 378 L CB 0.032 42.179 42.059 0.146 0.000 1.225 378 L HN 0.395 nan 8.230 nan 0.000 0.507 379 L N 1.522 122.783 121.223 0.064 0.000 2.295 379 L HA 0.319 4.647 4.340 -0.020 0.000 0.288 379 L C 0.916 177.427 176.870 -0.598 0.000 1.079 379 L CA 0.177 54.924 54.840 -0.155 0.000 0.830 379 L CB 0.886 42.877 42.059 -0.114 0.000 1.200 379 L HN 0.037 nan 8.230 nan 0.000 0.438 380 A N 3.918 126.370 122.820 -0.614 0.000 2.565 380 A HA 0.110 4.418 4.320 -0.020 0.000 0.237 380 A C 1.008 177.865 177.584 -1.212 0.000 1.053 380 A CA 0.044 51.431 52.037 -1.082 0.000 0.755 380 A CB -0.221 18.521 19.000 -0.430 0.000 0.980 380 A HN 0.912 nan 8.150 nan 0.000 0.506 381 N N -0.421 117.102 118.700 -1.963 0.000 2.741 381 N HA -0.130 4.598 4.740 -0.020 0.000 0.251 381 N C -0.481 174.750 175.510 -0.465 0.000 1.112 381 N CA 1.704 54.195 53.050 -0.932 0.000 0.750 381 N CB -0.876 37.356 38.487 -0.426 0.000 1.119 381 N HN 0.730 nan 8.380 nan 0.000 0.561 382 K N -0.221 119.880 120.400 -0.498 0.000 2.395 382 K HA 0.719 5.027 4.320 -0.020 0.000 0.247 382 K C 0.271 176.970 176.600 0.164 0.000 0.973 382 K CA -0.368 55.851 56.287 -0.115 0.000 0.828 382 K CB 2.744 35.163 32.500 -0.136 0.000 1.272 382 K HN 0.048 nan 8.250 nan 0.000 0.439 383 T N 0.012 114.660 114.554 0.158 0.000 2.754 383 T HA 0.683 5.021 4.350 -0.020 0.000 0.296 383 T C -1.556 173.201 174.700 0.094 0.000 1.205 383 T CA -0.627 61.596 62.100 0.205 0.000 1.009 383 T CB 0.989 69.990 68.868 0.221 0.000 1.368 383 T HN 0.350 nan 8.240 nan 0.000 0.509 384 L N 1.853 123.122 121.223 0.077 0.000 2.354 384 L HA 0.672 5.000 4.340 -0.020 0.000 0.269 384 L C -0.267 176.622 176.870 0.033 0.000 1.005 384 L CA -1.031 53.816 54.840 0.012 0.000 0.819 384 L CB 2.015 44.042 42.059 -0.054 0.000 1.311 384 L HN 0.572 nan 8.230 nan 0.000 0.423 385 E N 1.405 121.613 120.200 0.014 0.000 2.222 385 E HA 0.457 4.795 4.350 -0.020 0.000 0.267 385 E C -2.437 174.176 176.600 0.022 0.000 0.963 385 E CA -1.967 54.447 56.400 0.023 0.000 0.837 385 E CB 1.348 31.058 29.700 0.016 0.000 1.183 385 E HN 0.241 nan 8.360 nan 0.000 0.403 386 P HA 0.103 nan 4.420 nan 0.000 0.271 386 P C -0.361 176.944 177.300 0.008 0.000 1.218 386 P CA -0.087 63.024 63.100 0.019 0.000 0.780 386 P CB 0.425 32.131 31.700 0.011 0.000 0.901 387 N N 1.680 120.383 118.700 0.006 0.000 2.617 387 N HA 0.024 4.752 4.740 -0.020 0.000 0.263 387 N C 0.829 176.336 175.510 -0.006 0.000 1.074 387 N CA -0.439 52.614 53.050 0.005 0.000 0.841 387 N CB 0.650 39.145 38.487 0.013 0.000 1.221 387 N HN 0.407 nan 8.380 nan 0.000 0.529 388 E N 1.599 121.793 120.200 -0.010 0.000 2.331 388 E HA -0.173 4.165 4.350 -0.020 0.000 0.199 388 E C 0.031 176.626 176.600 -0.008 0.000 1.008 388 E CA 1.171 57.557 56.400 -0.023 0.000 0.843 388 E CB -0.171 29.519 29.700 -0.017 0.000 0.761 388 E HN 0.577 nan 8.360 nan 0.000 0.507 389 N N 0.201 118.904 118.700 0.005 0.000 2.353 389 N HA -0.015 4.713 4.740 -0.020 0.000 0.185 389 N C -0.412 175.101 175.510 0.005 0.000 1.098 389 N CA 0.319 53.374 53.050 0.008 0.000 0.872 389 N CB 0.503 38.999 38.487 0.015 0.000 0.970 389 N HN 0.021 nan 8.380 nan 0.000 0.467 390 D N 0.878 121.280 120.400 0.004 0.000 2.752 390 D HA 0.060 4.688 4.640 -0.020 0.000 0.242 390 D C -1.016 175.289 176.300 0.008 0.000 1.295 390 D CA -0.266 53.740 54.000 0.010 0.000 0.846 390 D CB 0.106 40.919 40.800 0.023 0.000 1.454 390 D HN -0.008 nan 8.370 nan 0.000 0.535 391 Q N 1.745 121.533 119.800 -0.020 0.000 2.394 391 Q HA 0.424 4.752 4.340 -0.020 0.000 0.248 391 Q C 0.420 176.392 176.000 -0.047 0.000 0.992 391 Q CA -0.162 55.611 55.803 -0.050 0.000 0.888 391 Q CB 1.456 30.130 28.738 -0.107 0.000 1.257 391 Q HN 0.377 nan 8.270 nan 0.000 0.462 392 R N 0.816 121.288 120.500 -0.047 0.000 2.643 392 R HA 0.371 4.699 4.340 -0.020 0.000 0.269 392 R C -1.721 174.584 176.300 0.008 0.000 1.037 392 R CA -0.691 55.421 56.100 0.019 0.000 0.894 392 R CB 0.356 30.804 30.300 0.246 0.000 1.238 392 R HN 0.371 nan 8.270 nan 0.000 0.459 393 F N 1.718 121.742 119.950 0.124 0.000 2.412 393 F HA 0.505 5.021 4.527 -0.019 0.000 0.348 393 F C 0.670 176.564 175.800 0.158 0.000 1.102 393 F CA -0.494 57.574 58.000 0.114 0.000 1.196 393 F CB 0.966 40.020 39.000 0.090 0.000 1.144 393 F HN 0.310 nan 8.300 nan 0.000 0.541 394 I N 3.562 124.334 120.570 0.338 0.000 2.436 394 I HA 0.400 4.558 4.170 -0.020 0.000 0.289 394 I C -1.223 175.002 176.117 0.181 0.000 1.010 394 I CA -0.776 60.680 61.300 0.261 0.000 1.098 394 I CB 1.839 39.954 38.000 0.192 0.000 1.266 394 I HN 0.117 nan 8.210 nan 0.000 0.434 395 V N 4.738 124.751 119.914 0.166 0.000 2.407 395 V HA 0.274 4.382 4.120 -0.020 0.000 0.291 395 V C -0.582 175.581 176.094 0.114 0.000 1.018 395 V CA -0.715 61.649 62.300 0.106 0.000 0.842 395 V CB 1.691 33.553 31.823 0.065 0.000 0.996 395 V HN 0.582 nan 8.190 nan 0.000 0.426 396 D N 4.474 124.887 120.400 0.021 0.000 2.483 396 D HA 0.183 4.811 4.640 -0.020 0.000 0.220 396 D C 1.334 177.468 176.300 -0.277 0.000 1.173 396 D CA 0.251 54.166 54.000 -0.142 0.000 0.964 396 D CB 1.718 42.277 40.800 -0.402 0.000 1.046 396 D HN 0.706 nan 8.370 nan 0.000 0.517 397 G N 2.287 111.084 108.800 -0.004 0.000 2.442 397 G HA2 -0.258 3.690 3.960 -0.020 0.000 0.219 397 G HA3 -0.258 3.690 3.960 -0.020 0.000 0.219 397 G C 1.445 176.274 174.900 -0.118 0.000 1.141 397 G CA 0.167 45.277 45.100 0.018 0.000 0.763 397 G HN 0.617 nan 8.290 nan 0.000 0.554 398 W N 0.932 122.224 121.300 -0.014 0.000 2.392 398 W HA 0.173 4.815 4.660 -0.030 0.000 0.279 398 W C 2.027 178.508 176.519 -0.063 0.000 1.225 398 W CA 0.886 58.210 57.345 -0.035 0.000 1.233 398 W CB -0.956 28.498 29.460 -0.010 0.000 1.122 398 W HN 0.296 nan 8.180 nan 0.000 0.561 399 A N 1.629 123.832 122.820 -1.028 0.000 2.014 399 A HA 0.146 4.454 4.320 -0.020 0.000 0.218 399 A C 2.352 179.698 177.584 -0.398 0.000 1.163 399 A CA 2.209 53.708 52.037 -0.896 0.000 0.652 399 A CB -0.894 17.427 19.000 -1.130 0.000 0.808 399 A HN 0.322 nan 8.150 nan 0.000 0.449 400 A N -0.043 122.424 122.820 -0.590 0.000 1.898 400 A HA -0.158 4.150 4.320 -0.020 0.000 0.216 400 A C 1.843 179.261 177.584 -0.278 0.000 1.181 400 A CA 1.671 53.299 52.037 -0.682 0.000 0.620 400 A CB -0.468 17.745 19.000 -1.312 0.000 0.819 400 A HN 0.438 nan 8.150 nan 0.000 0.442 401 D N -0.462 119.828 120.400 -0.183 0.000 2.117 401 D HA -0.157 4.471 4.640 -0.020 0.000 0.197 401 D C 1.905 178.173 176.300 -0.054 0.000 0.987 401 D CA 1.482 55.441 54.000 -0.069 0.000 0.829 401 D CB -0.181 40.618 40.800 -0.001 0.000 0.961 401 D HN 0.571 nan 8.370 nan 0.000 0.460 402 K N -0.179 120.189 120.400 -0.054 0.000 2.103 402 K HA -0.147 4.161 4.320 -0.020 0.000 0.207 402 K C 1.275 177.670 176.600 -0.342 0.000 1.048 402 K CA 0.989 57.187 56.287 -0.148 0.000 0.930 402 K CB -0.132 32.292 32.500 -0.126 0.000 0.716 402 K HN 0.046 nan 8.250 nan 0.000 0.444 403 F N 0.288 120.186 119.950 -0.086 0.000 2.645 403 F HA 0.259 4.773 4.527 -0.023 0.000 0.300 403 F C 1.141 176.905 175.800 -0.059 0.000 1.115 403 F CA 0.399 58.358 58.000 -0.068 0.000 1.355 403 F CB 0.702 39.643 39.000 -0.099 0.000 1.026 403 F HN 0.236 nan 8.300 nan 0.000 0.536 404 G N 1.254 110.068 108.800 0.024 0.000 2.225 404 G HA2 -0.305 3.643 3.960 -0.020 0.000 0.267 404 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.267 404 G C 0.324 175.237 174.900 0.022 0.000 1.024 404 G CA -0.030 45.079 45.100 0.016 0.000 0.784 404 G HN 0.317 nan 8.290 nan 0.000 0.507 405 L N -0.292 120.931 121.223 -0.000 0.000 2.466 405 L HA 0.311 4.639 4.340 -0.020 0.000 0.257 405 L C 0.811 177.679 176.870 -0.004 0.000 1.189 405 L CA -0.677 54.159 54.840 -0.006 0.000 0.813 405 L CB 0.442 42.457 42.059 -0.073 0.000 1.118 405 L HN 0.136 nan 8.230 nan 0.000 0.471 406 D N 0.933 121.348 120.400 0.026 0.000 2.383 406 D HA 0.061 4.689 4.640 -0.020 0.000 0.245 406 D C 0.866 177.203 176.300 0.061 0.000 1.263 406 D CA -0.101 53.918 54.000 0.031 0.000 0.936 406 D CB 1.274 42.090 40.800 0.027 0.000 1.053 406 D HN 0.235 nan 8.370 nan 0.000 0.507 407 V N 5.906 125.840 119.914 0.033 0.000 2.343 407 V HA -0.154 3.954 4.120 -0.020 0.000 0.247 407 V C -0.695 175.474 176.094 0.125 0.000 1.051 407 V CA 1.398 63.733 62.300 0.057 0.000 1.036 407 V CB -1.200 30.625 31.823 0.004 0.000 0.654 407 V HN 0.504 nan 8.190 nan 0.000 0.451 408 P HA -0.176 nan 4.420 nan 0.000 0.215 408 P C 1.737 179.082 177.300 0.074 0.000 1.153 408 P CA 1.475 64.610 63.100 0.058 0.000 0.853 408 P CB -0.025 31.692 31.700 0.028 0.000 0.788 409 K N -0.998 119.454 120.400 0.088 0.000 2.057 409 K HA -0.185 4.123 4.320 -0.020 0.000 0.207 409 K C 2.045 178.739 176.600 0.157 0.000 1.049 409 K CA 1.316 57.665 56.287 0.103 0.000 0.931 409 K CB -0.702 31.843 32.500 0.076 0.000 0.714 409 K HN 0.004 nan 8.250 nan 0.000 0.440 410 F N 1.632 121.591 119.950 0.015 0.000 2.095 410 F HA -0.178 4.335 4.527 -0.024 0.000 0.298 410 F C 1.677 177.454 175.800 -0.039 0.000 1.104 410 F CA 1.417 59.410 58.000 -0.011 0.000 1.232 410 F CB -0.135 38.841 39.000 -0.039 0.000 0.987 410 F HN -0.032 nan 8.300 nan 0.000 0.475 411 L N -0.029 121.248 121.223 0.090 0.000 2.093 411 L HA -0.196 4.131 4.340 -0.020 0.000 0.208 411 L C 2.473 179.240 176.870 -0.171 0.000 1.085 411 L CA 1.167 55.955 54.840 -0.087 0.000 0.755 411 L CB -0.626 41.447 42.059 0.024 0.000 0.904 411 L HN 0.213 nan 8.230 nan 0.000 0.435 412 I N -0.104 120.418 120.570 -0.080 0.000 2.315 412 I HA -0.252 3.905 4.170 -0.020 0.000 0.248 412 I C 2.775 178.882 176.117 -0.017 0.000 1.117 412 I CA 1.048 62.311 61.300 -0.060 0.000 1.404 412 I CB -0.401 37.603 38.000 0.007 0.000 1.071 412 I HN 0.194 nan 8.210 nan 0.000 0.419 413 A N 0.779 123.596 122.820 -0.004 0.000 1.933 413 A HA -0.127 4.180 4.320 -0.020 0.000 0.218 413 A C 2.543 180.103 177.584 -0.041 0.000 1.175 413 A CA 1.724 53.790 52.037 0.049 0.000 0.628 413 A CB -0.687 18.305 19.000 -0.014 0.000 0.814 413 A HN 0.421 nan 8.150 nan 0.000 0.444 414 A N -0.112 122.541 122.820 -0.278 0.000 1.898 414 A HA 0.186 4.494 4.320 -0.020 0.000 0.216 414 A C 2.497 179.994 177.584 -0.146 0.000 1.181 414 A CA 1.997 53.843 52.037 -0.318 0.000 0.620 414 A CB -0.971 17.727 19.000 -0.502 0.000 0.819 414 A HN 0.994 nan 8.150 nan 0.000 0.442 415 A N -0.043 122.686 122.820 -0.153 0.000 1.877 415 A HA 0.162 4.470 4.320 -0.020 0.000 0.216 415 A C 2.521 180.222 177.584 0.196 0.000 1.186 415 A CA 2.119 54.124 52.037 -0.052 0.000 0.620 415 A CB -1.099 17.669 19.000 -0.387 0.000 0.822 415 A HN 1.088 nan 8.150 nan 0.000 0.443 416 A N -1.059 121.827 122.820 0.110 0.000 1.933 416 A HA -0.090 4.218 4.320 -0.020 0.000 0.218 416 A C 2.284 179.888 177.584 0.034 0.000 1.175 416 A CA 2.327 54.426 52.037 0.103 0.000 0.628 416 A CB -1.251 17.823 19.000 0.124 0.000 0.814 416 A HN 0.445 nan 8.150 nan 0.000 0.444 417 T N -0.317 114.283 114.554 0.076 0.000 2.674 417 T HA -0.133 4.205 4.350 -0.020 0.000 0.265 417 T C 1.895 176.544 174.700 -0.085 0.000 1.039 417 T CA 1.692 63.810 62.100 0.030 0.000 1.150 417 T CB -0.488 68.464 68.868 0.141 0.000 0.864 417 T HN 0.165 nan 8.240 nan 0.000 0.427 418 V N 1.466 121.318 119.914 -0.103 0.000 2.332 418 V HA -0.201 3.907 4.120 -0.020 0.000 0.248 418 V C 2.457 178.495 176.094 -0.093 0.000 1.055 418 V CA 1.772 63.961 62.300 -0.185 0.000 1.038 418 V CB -0.667 31.100 31.823 -0.094 0.000 0.651 418 V HN 0.545 nan 8.190 nan 0.000 0.450 419 E N -0.275 119.923 120.200 -0.004 0.000 2.038 419 E HA -0.230 4.108 4.350 -0.020 0.000 0.195 419 E C 2.206 178.757 176.600 -0.083 0.000 1.000 419 E CA 1.599 57.971 56.400 -0.047 0.000 0.803 419 E CB -0.248 29.477 29.700 0.042 0.000 0.750 419 E HN 0.512 nan 8.360 nan 0.000 0.448 420 M N 0.236 119.775 119.600 -0.102 0.000 2.460 420 M HA -0.083 4.385 4.480 -0.020 0.000 0.263 420 M C 1.632 177.859 176.300 -0.122 0.000 1.071 420 M CA 0.936 56.153 55.300 -0.139 0.000 1.096 420 M CB 0.067 32.530 32.600 -0.228 0.000 1.408 420 M HN 0.116 nan 8.290 nan 0.000 0.463 421 L N -0.744 120.414 121.223 -0.109 0.000 2.592 421 L HA 0.205 4.533 4.340 -0.020 0.000 0.227 421 L C 1.379 178.211 176.870 -0.062 0.000 1.127 421 L CA 0.117 54.904 54.840 -0.089 0.000 0.884 421 L CB -0.304 41.698 42.059 -0.095 0.000 1.065 421 L HN 0.561 nan 8.230 nan 0.000 0.457 422 G N 0.098 108.856 108.800 -0.069 0.000 2.162 422 G HA2 -0.253 3.695 3.960 -0.020 0.000 0.260 422 G HA3 -0.253 3.695 3.960 -0.020 0.000 0.260 422 G C 0.674 175.546 174.900 -0.046 0.000 0.976 422 G CA 0.014 45.077 45.100 -0.062 0.000 0.655 422 G HN 0.510 nan 8.290 nan 0.000 0.533 423 G N 0.297 109.090 108.800 -0.012 0.000 2.683 423 G HA2 0.525 4.473 3.960 -0.020 0.000 0.260 423 G HA3 0.525 4.473 3.960 -0.020 0.000 0.260 423 G C -1.525 173.341 174.900 -0.058 0.000 1.238 423 G CA -0.056 45.095 45.100 0.086 0.000 0.934 423 G HN 0.383 nan 8.290 nan 0.000 0.534 424 P HA 0.276 nan 4.420 nan 0.000 0.286 424 P C -0.801 176.214 177.300 -0.475 0.000 1.269 424 P CA -0.386 62.597 63.100 -0.194 0.000 0.787 424 P CB 1.324 32.965 31.700 -0.098 0.000 0.920 425 K N 2.679 122.628 120.400 -0.752 0.000 2.751 425 K HA 0.198 4.506 4.320 -0.020 0.000 0.252 425 K C 0.164 176.332 176.600 -0.719 0.000 1.277 425 K CA -0.093 55.229 56.287 -1.610 0.000 1.226 425 K CB -0.428 31.133 32.500 -1.566 0.000 1.658 425 K HN 0.268 nan 8.250 nan 0.000 0.303 426 N N 1.401 119.918 118.700 -0.305 0.000 2.519 426 N HA 0.313 5.041 4.740 -0.020 0.000 0.286 426 N C -1.822 173.788 175.510 0.166 0.000 1.079 426 N CA -0.337 52.722 53.050 0.016 0.000 0.878 426 N CB 1.633 40.086 38.487 -0.058 0.000 1.375 426 N HN 0.287 nan 8.380 nan 0.000 0.514 427 A N 2.514 125.500 122.820 0.277 0.000 2.350 427 A HA 0.789 5.097 4.320 -0.020 0.000 0.324 427 A C -0.751 176.857 177.584 0.039 0.000 1.118 427 A CA -0.553 51.595 52.037 0.185 0.000 0.783 427 A CB 0.949 20.085 19.000 0.226 0.000 1.236 427 A HN 0.452 nan 8.150 nan 0.000 0.457 428 K N 1.418 121.784 120.400 -0.056 0.000 2.413 428 K HA 0.594 4.902 4.320 -0.020 0.000 0.257 428 K C -1.274 175.388 176.600 0.104 0.000 0.946 428 K CA 0.000 56.276 56.287 -0.020 0.000 0.823 428 K CB 1.393 33.801 32.500 -0.154 0.000 1.109 428 K HN 0.584 nan 8.250 nan 0.000 0.427 429 I N 3.444 124.080 120.570 0.111 0.000 2.307 429 I HA 0.233 4.391 4.170 -0.020 0.000 0.289 429 I C -0.481 175.720 176.117 0.139 0.000 1.021 429 I CA -1.068 60.304 61.300 0.121 0.000 1.224 429 I CB 1.239 39.284 38.000 0.074 0.000 1.376 429 I HN 0.134 nan 8.210 nan 0.000 0.470 430 V N 7.543 127.559 119.914 0.171 0.000 2.406 430 V HA 0.315 4.423 4.120 -0.020 0.000 0.272 430 V C 0.095 176.250 176.094 0.102 0.000 1.043 430 V CA -0.474 61.911 62.300 0.141 0.000 0.915 430 V CB 1.575 33.485 31.823 0.146 0.000 0.988 430 V HN 0.489 nan 8.190 nan 0.000 0.466 431 V N 7.588 127.546 119.914 0.073 0.000 2.815 431 V HA 0.718 4.826 4.120 -0.020 0.000 0.314 431 V C -2.092 174.021 176.094 0.031 0.000 1.064 431 V CA -2.013 60.319 62.300 0.053 0.000 0.952 431 V CB 2.897 34.748 31.823 0.047 0.000 1.020 431 V HN 0.802 nan 8.190 nan 0.000 0.439 432 P HA 0.000 nan 4.420 nan 0.000 0.216 432 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 432 P CB 0.000 31.689 31.700 -0.018 0.000 0.726