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 2w5r_1_A DATA FIRST_RESID 218 DATA SEQUENCE SEDDLTKVLN YTKQRQTEPN PEYYGVAKKK NIIKIHLESF QTFLINKKVN DATA SEQUENCE GKEVTPFLNK LSSGKEQFTY FPNFFHQTGQ GKASDSEFTM DNSLYGLPQG DATA SEQUENCE SAFSLKGDNT YQSLPAILDQ KQGYKSDVMH GDYKTFWNRD QVYKHFGIDK DATA SEQUENCE FYDATYYDMS DKNVVNLGLK DKIFFKDSAN YQAKMKSPFY SHLITLTNHY DATA SEQUENCE PFTLDEKDAT IEKSNTGDAT VDGYIQTARY LDEALEEYIN DLKKKGLYDN DATA SEQUENCE SVIMIYGDHY GISENHNNAM EKLLGEKITP AKFTDLNRTG FWIKIPGKSG DATA SEQUENCE GINNEYAGQV DVMPTILHLA GIDTKNYLMF GTDLFSKGHN QVVPFRNGDF DATA SEQUENCE ITKDYKYVNG KIYSNKNNEL ITTQPADFEK NKKQVEKDLE MSDNVLNGDL DATA SEQUENCE FRFYKNPDFK KVNPSKYKYE TGPK 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 218 S HA 0.000 nan 4.470 nan 0.000 0.327 218 S C 0.000 174.182 174.600 -0.696 0.000 1.055 218 S CA 0.000 57.869 58.200 -0.552 0.000 1.107 218 S CB 0.000 62.684 63.200 -0.861 0.000 0.593 219 E N 1.387 121.128 120.200 -0.765 0.000 2.097 219 E HA -0.265 4.079 4.350 -0.010 0.000 0.196 219 E C 1.270 177.761 176.600 -0.182 0.000 1.000 219 E CA 1.829 58.003 56.400 -0.377 0.000 0.804 219 E CB -0.148 29.422 29.700 -0.215 0.000 0.740 219 E HN 0.425 nan 8.360 nan 0.000 0.454 220 D N 0.046 120.342 120.400 -0.174 0.000 2.178 220 D HA -0.157 4.477 4.640 -0.010 0.000 0.201 220 D C 1.416 177.656 176.300 -0.101 0.000 0.980 220 D CA 1.314 55.248 54.000 -0.111 0.000 0.842 220 D CB 0.008 40.749 40.800 -0.097 0.000 0.948 220 D HN 0.179 nan 8.370 nan 0.000 0.472 221 D N -0.242 120.085 120.400 -0.120 0.000 2.117 221 D HA -0.135 4.499 4.640 -0.010 0.000 0.198 221 D C 2.096 178.351 176.300 -0.074 0.000 0.982 221 D CA 0.428 54.376 54.000 -0.087 0.000 0.828 221 D CB -0.350 40.404 40.800 -0.077 0.000 0.967 221 D HN 0.256 nan 8.370 nan 0.000 0.464 222 L N 0.916 122.097 121.223 -0.069 0.000 2.017 222 L HA -0.136 4.198 4.340 -0.010 0.000 0.208 222 L C 2.137 178.931 176.870 -0.126 0.000 1.073 222 L CA 1.744 56.532 54.840 -0.086 0.000 0.745 222 L CB -0.959 41.095 42.059 -0.009 0.000 0.894 222 L HN -0.086 nan 8.230 nan 0.000 0.432 223 T N -0.227 114.270 114.554 -0.096 0.000 2.720 223 T HA -0.235 4.109 4.350 -0.010 0.000 0.268 223 T C 1.882 176.538 174.700 -0.074 0.000 1.037 223 T CA 1.956 64.003 62.100 -0.088 0.000 1.144 223 T CB -0.219 68.613 68.868 -0.059 0.000 0.864 223 T HN 0.362 nan 8.240 nan 0.000 0.444 224 K N 0.367 120.731 120.400 -0.061 0.000 2.063 224 K HA -0.074 4.240 4.320 -0.010 0.000 0.208 224 K C 2.295 178.886 176.600 -0.015 0.000 1.048 224 K CA 1.074 57.339 56.287 -0.037 0.000 0.928 224 K CB -0.354 32.117 32.500 -0.047 0.000 0.713 224 K HN 0.180 nan 8.250 nan 0.000 0.442 225 V N 1.631 121.518 119.914 -0.044 0.000 2.323 225 V HA -0.215 3.899 4.120 -0.010 0.000 0.244 225 V C 2.214 178.282 176.094 -0.044 0.000 1.041 225 V CA 1.456 63.748 62.300 -0.013 0.000 1.025 225 V CB -0.425 31.373 31.823 -0.041 0.000 0.656 225 V HN 0.262 nan 8.190 nan 0.000 0.451 226 L N 0.298 121.438 121.223 -0.139 0.000 2.012 226 L HA -0.216 4.118 4.340 -0.010 0.000 0.210 226 L C 2.567 179.375 176.870 -0.103 0.000 1.073 226 L CA 1.736 56.468 54.840 -0.179 0.000 0.748 226 L CB -0.813 41.088 42.059 -0.263 0.000 0.891 226 L HN 0.383 nan 8.230 nan 0.000 0.431 227 N N -0.646 118.019 118.700 -0.058 0.000 2.104 227 N HA -0.262 4.472 4.740 -0.010 0.000 0.190 227 N C 1.747 177.251 175.510 -0.010 0.000 1.024 227 N CA 1.449 54.480 53.050 -0.031 0.000 0.853 227 N CB -0.493 37.987 38.487 -0.011 0.000 1.008 227 N HN 0.349 nan 8.380 nan 0.000 0.424 228 Y N 1.867 122.113 120.300 -0.089 0.000 2.181 228 Y HA -0.186 4.359 4.550 -0.009 0.000 0.288 228 Y C 2.416 178.254 175.900 -0.104 0.000 1.146 228 Y CA 1.980 60.036 58.100 -0.072 0.000 1.164 228 Y CB -0.628 37.811 38.460 -0.034 0.000 0.982 228 Y HN 0.171 nan 8.280 nan 0.000 0.515 229 T N -2.597 111.847 114.554 -0.184 0.000 3.118 229 T HA -0.017 4.328 4.350 -0.010 0.000 0.260 229 T C 1.627 176.174 174.700 -0.255 0.000 1.139 229 T CA 0.398 62.304 62.100 -0.323 0.000 1.085 229 T CB -0.097 68.540 68.868 -0.386 0.000 0.934 229 T HN 0.106 nan 8.240 nan 0.000 0.518 230 K N 1.611 121.894 120.400 -0.195 0.000 2.057 230 K HA -0.046 4.268 4.320 -0.010 0.000 0.206 230 K C 2.337 178.852 176.600 -0.142 0.000 1.050 230 K CA 1.307 57.510 56.287 -0.139 0.000 0.935 230 K CB -0.616 31.824 32.500 -0.100 0.000 0.715 230 K HN 0.564 nan 8.250 nan 0.000 0.439 231 Q N 1.381 121.072 119.800 -0.181 0.000 2.181 231 Q HA -0.167 4.168 4.340 -0.010 0.000 0.205 231 Q C 1.942 177.856 176.000 -0.142 0.000 0.980 231 Q CA 1.527 57.237 55.803 -0.155 0.000 0.862 231 Q CB 0.040 28.673 28.738 -0.175 0.000 0.905 231 Q HN 0.342 nan 8.270 nan 0.000 0.429 232 R N -0.008 120.389 120.500 -0.173 0.000 2.276 232 R HA 0.025 4.359 4.340 -0.010 0.000 0.203 232 R C 0.073 176.319 176.300 -0.091 0.000 1.017 232 R CA 0.033 56.049 56.100 -0.141 0.000 1.010 232 R CB -0.101 30.101 30.300 -0.163 0.000 0.900 232 R HN 0.264 nan 8.270 nan 0.000 0.469 233 Q N 2.220 121.972 119.800 -0.079 0.000 2.315 233 Q HA 0.011 4.345 4.340 -0.010 0.000 0.289 233 Q C -0.275 175.724 176.000 -0.001 0.000 1.044 233 Q CA 0.936 56.720 55.803 -0.032 0.000 0.920 233 Q CB 1.065 29.787 28.738 -0.026 0.000 1.214 233 Q HN 0.349 nan 8.270 nan 0.000 0.392 234 T N -1.043 113.543 114.554 0.053 0.000 2.887 234 T HA 0.371 4.715 4.350 -0.010 0.000 0.288 234 T C -0.358 174.397 174.700 0.091 0.000 1.021 234 T CA -1.189 60.953 62.100 0.069 0.000 1.000 234 T CB 1.736 70.658 68.868 0.091 0.000 1.034 234 T HN 0.279 nan 8.240 nan 0.000 0.467 235 E N 2.422 122.630 120.200 0.013 0.000 2.354 235 E HA 0.342 4.686 4.350 -0.010 0.000 0.269 235 E C -2.358 174.175 176.600 -0.112 0.000 1.036 235 E CA -2.253 54.095 56.400 -0.086 0.000 0.876 235 E CB 0.586 30.226 29.700 -0.099 0.000 1.009 235 E HN 0.492 nan 8.360 nan 0.000 0.416 236 P HA -0.051 nan 4.420 nan 0.000 0.267 236 P C -0.027 177.245 177.300 -0.046 0.000 1.200 236 P CA -0.092 62.857 63.100 -0.252 0.000 0.772 236 P CB 0.432 31.840 31.700 -0.487 0.000 0.855 237 N N 3.435 122.213 118.700 0.130 0.000 2.452 237 N HA 0.053 4.787 4.740 -0.010 0.000 0.266 237 N C -1.645 173.978 175.510 0.188 0.000 1.175 237 N CA -1.840 51.322 53.050 0.186 0.000 0.945 237 N CB 0.154 38.837 38.487 0.328 0.000 1.063 237 N HN 0.164 nan 8.380 nan 0.000 0.472 238 P HA -0.098 nan 4.420 nan 0.000 0.221 238 P C 0.536 177.889 177.300 0.089 0.000 1.145 238 P CA 1.165 64.329 63.100 0.106 0.000 0.795 238 P CB 0.329 32.058 31.700 0.050 0.000 0.775 239 E N -2.070 118.163 120.200 0.055 0.000 2.204 239 E HA -0.170 4.174 4.350 -0.010 0.000 0.195 239 E C 0.920 177.344 176.600 -0.293 0.000 0.990 239 E CA 1.080 57.400 56.400 -0.134 0.000 0.821 239 E CB -0.256 29.326 29.700 -0.196 0.000 0.750 239 E HN 0.456 nan 8.360 nan 0.000 0.477 240 Y N -2.138 118.164 120.300 0.004 0.000 2.426 240 Y HA 0.077 4.630 4.550 0.004 0.000 0.249 240 Y C 0.159 176.094 175.900 0.058 0.000 1.103 240 Y CA -0.667 57.410 58.100 -0.038 0.000 1.256 240 Y CB 0.458 38.852 38.460 -0.110 0.000 1.208 240 Y HN -0.019 nan 8.280 nan 0.000 0.519 241 Y N 1.729 122.090 120.300 0.102 0.000 2.605 241 Y HA 0.382 4.922 4.550 -0.016 0.000 0.336 241 Y C 1.233 177.152 175.900 0.033 0.000 1.111 241 Y CA 0.369 58.504 58.100 0.058 0.000 1.422 241 Y CB 0.253 38.717 38.460 0.006 0.000 1.193 241 Y HN 0.387 nan 8.280 nan 0.000 0.526 242 G N 3.418 112.001 108.800 -0.362 0.000 2.184 242 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.264 242 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.264 242 G C 0.880 175.674 174.900 -0.176 0.000 0.975 242 G CA 0.845 45.712 45.100 -0.389 0.000 0.642 242 G HN 1.482 nan 8.290 nan 0.000 0.536 243 V N -2.600 117.254 119.914 -0.100 0.000 2.720 243 V HA 0.425 4.539 4.120 -0.010 0.000 0.256 243 V C 2.154 178.209 176.094 -0.064 0.000 1.082 243 V CA 2.274 64.524 62.300 -0.083 0.000 1.101 243 V CB -0.321 31.446 31.823 -0.093 0.000 0.693 243 V HN 1.614 nan 8.190 nan 0.000 0.479 244 A N -0.248 122.548 122.820 -0.039 0.000 2.535 244 A HA 0.362 4.676 4.320 -0.010 0.000 0.273 244 A C 0.964 178.550 177.584 0.003 0.000 1.267 244 A CA -0.295 51.731 52.037 -0.019 0.000 0.940 244 A CB -0.377 18.625 19.000 0.003 0.000 1.101 244 A HN 0.566 nan 8.150 nan 0.000 0.521 245 K N 1.678 122.065 120.400 -0.022 0.000 2.466 245 K HA -0.005 4.309 4.320 -0.010 0.000 0.278 245 K C 0.119 176.727 176.600 0.015 0.000 1.048 245 K CA 0.653 56.941 56.287 0.002 0.000 1.088 245 K CB -0.224 32.248 32.500 -0.047 0.000 0.884 245 K HN 0.333 nan 8.250 nan 0.000 0.478 246 K N 1.434 121.882 120.400 0.080 0.000 3.209 246 K HA -0.246 4.068 4.320 -0.010 0.000 0.289 246 K C -0.745 175.768 176.600 -0.145 0.000 1.191 246 K CA 1.144 57.379 56.287 -0.086 0.000 0.851 246 K CB -0.905 31.524 32.500 -0.118 0.000 1.242 246 K HN 0.626 nan 8.250 nan 0.000 0.480 247 K N 1.166 121.556 120.400 -0.017 0.000 2.098 247 K HA 0.222 4.536 4.320 -0.010 0.000 0.261 247 K C 0.235 176.804 176.600 -0.051 0.000 0.987 247 K CA -0.913 55.334 56.287 -0.066 0.000 0.916 247 K CB 0.576 33.050 32.500 -0.044 0.000 1.039 247 K HN 0.020 nan 8.250 nan 0.000 0.455 248 N N 1.742 120.315 118.700 -0.212 0.000 2.454 248 N HA 0.078 4.812 4.740 -0.010 0.000 0.254 248 N C -0.405 175.061 175.510 -0.074 0.000 1.228 248 N CA 0.430 53.262 53.050 -0.363 0.000 0.900 248 N CB 0.367 38.351 38.487 -0.838 0.000 1.089 248 N HN 0.365 nan 8.380 nan 0.000 0.449 249 I N 2.662 123.297 120.570 0.107 0.000 2.418 249 I HA 0.382 4.546 4.170 -0.010 0.000 0.287 249 I C -0.131 176.208 176.117 0.369 0.000 1.008 249 I CA -0.471 60.968 61.300 0.231 0.000 1.104 249 I CB 1.287 39.431 38.000 0.240 0.000 1.264 249 I HN 0.205 nan 8.210 nan 0.000 0.438 250 I N 6.465 127.227 120.570 0.319 0.000 2.406 250 I HA 0.371 4.535 4.170 -0.010 0.000 0.290 250 I C -0.299 176.034 176.117 0.361 0.000 0.999 250 I CA -0.596 60.934 61.300 0.382 0.000 1.124 250 I CB 1.798 40.037 38.000 0.398 0.000 1.289 250 I HN 0.496 nan 8.210 nan 0.000 0.441 251 K N 8.024 128.645 120.400 0.367 0.000 2.450 251 K HA 0.623 4.937 4.320 -0.010 0.000 0.257 251 K C -1.530 175.365 176.600 0.491 0.000 0.953 251 K CA -0.467 56.052 56.287 0.387 0.000 0.844 251 K CB 1.311 33.966 32.500 0.258 0.000 1.103 251 K HN 0.571 nan 8.250 nan 0.000 0.429 252 I N 4.319 125.177 120.570 0.479 0.000 2.382 252 I HA 0.191 4.356 4.170 -0.010 0.000 0.286 252 I C -0.442 175.839 176.117 0.273 0.000 1.002 252 I CA -1.022 60.512 61.300 0.390 0.000 1.135 252 I CB 1.395 39.567 38.000 0.286 0.000 1.288 252 I HN 0.682 nan 8.210 nan 0.000 0.448 253 H N 7.163 126.280 119.070 0.080 0.000 2.562 253 H HA 0.524 5.074 4.556 -0.010 0.000 0.314 253 H C -1.274 173.923 175.328 -0.218 0.000 1.079 253 H CA -0.499 55.336 56.048 -0.355 0.000 1.349 253 H CB 0.928 30.655 29.762 -0.058 0.000 1.432 253 H HN 0.514 nan 8.280 nan 0.000 0.479 254 L N 4.942 125.797 121.223 -0.613 0.000 2.264 254 L HA 0.184 4.519 4.340 -0.010 0.000 0.287 254 L C 0.094 176.697 176.870 -0.446 0.000 1.039 254 L CA -0.851 53.772 54.840 -0.362 0.000 0.829 254 L CB 0.875 42.720 42.059 -0.358 0.000 1.211 254 L HN 0.707 nan 8.230 nan 0.000 0.427 255 E N 2.292 122.334 120.200 -0.263 0.000 2.480 255 E HA -0.022 4.323 4.350 -0.010 0.000 0.258 255 E C 0.673 177.263 176.600 -0.016 0.000 0.984 255 E CA 0.519 56.855 56.400 -0.107 0.000 0.930 255 E CB 0.492 30.331 29.700 0.230 0.000 0.936 255 E HN 0.550 nan 8.360 nan 0.000 0.466 256 S N 2.220 117.803 115.700 -0.196 0.000 3.521 256 S HA -0.280 4.184 4.470 -0.010 0.000 0.328 256 S C -0.055 174.612 174.600 0.111 0.000 1.165 256 S CA 0.854 59.000 58.200 -0.090 0.000 0.941 256 S CB -2.010 61.357 63.200 0.279 0.000 0.951 256 S HN 0.553 nan 8.310 nan 0.000 0.539 257 F N 2.425 122.327 119.950 -0.081 0.000 2.424 257 F HA 0.408 4.929 4.527 -0.010 0.000 0.356 257 F C 0.588 176.405 175.800 0.028 0.000 1.110 257 F CA -0.056 57.929 58.000 -0.025 0.000 1.161 257 F CB 0.562 39.523 39.000 -0.066 0.000 1.115 257 F HN 0.138 nan 8.300 nan 0.000 0.507 258 Q N 2.960 122.531 119.800 -0.380 0.000 2.312 258 Q HA 0.203 4.537 4.340 -0.010 0.000 0.263 258 Q C 0.838 176.559 176.000 -0.465 0.000 0.995 258 Q CA -0.411 55.249 55.803 -0.238 0.000 0.853 258 Q CB 1.882 30.557 28.738 -0.105 0.000 1.300 258 Q HN 0.775 nan 8.270 nan 0.000 0.448 259 T N -1.280 113.266 114.554 -0.013 0.000 3.163 259 T HA -0.094 4.250 4.350 -0.010 0.000 0.260 259 T C 1.292 176.015 174.700 0.038 0.000 1.156 259 T CA 0.485 62.657 62.100 0.120 0.000 1.072 259 T CB -0.413 68.628 68.868 0.289 0.000 0.937 259 T HN 0.630 nan 8.240 nan 0.000 0.528 260 F N 1.330 121.290 119.950 0.017 0.000 2.333 260 F HA 0.171 4.692 4.527 -0.010 0.000 0.300 260 F C 1.544 177.344 175.800 -0.000 0.000 1.083 260 F CA 0.163 58.170 58.000 0.012 0.000 1.395 260 F CB -1.010 37.989 39.000 -0.001 0.000 1.056 260 F HN 0.127 nan 8.300 nan 0.000 0.529 261 L N 0.634 121.510 121.223 -0.578 0.000 2.201 261 L HA -0.067 4.267 4.340 -0.010 0.000 0.212 261 L C 1.038 177.864 176.870 -0.074 0.000 1.105 261 L CA 0.117 54.730 54.840 -0.378 0.000 0.775 261 L CB -0.589 41.049 42.059 -0.702 0.000 0.913 261 L HN 0.076 nan 8.230 nan 0.000 0.440 262 I N 2.175 122.759 120.570 0.023 0.000 2.587 262 I HA -0.073 4.091 4.170 -0.010 0.000 0.284 262 I C 0.683 176.842 176.117 0.070 0.000 1.134 262 I CA 0.645 61.998 61.300 0.088 0.000 1.410 262 I CB 0.045 38.132 38.000 0.144 0.000 1.392 262 I HN 0.427 nan 8.210 nan 0.000 0.545 263 N N 2.484 121.209 118.700 0.042 0.000 2.863 263 N HA -0.207 4.527 4.740 -0.010 0.000 0.245 263 N C 0.257 175.797 175.510 0.050 0.000 1.001 263 N CA 0.869 53.943 53.050 0.040 0.000 0.901 263 N CB -0.932 37.585 38.487 0.049 0.000 1.124 263 N HN 0.560 nan 8.380 nan 0.000 0.582 264 K N 2.254 122.688 120.400 0.057 0.000 2.322 264 K HA 0.266 4.580 4.320 -0.010 0.000 0.283 264 K C -0.054 176.575 176.600 0.048 0.000 1.042 264 K CA 0.226 56.556 56.287 0.072 0.000 0.958 264 K CB 0.623 33.192 32.500 0.114 0.000 0.984 264 K HN 0.041 nan 8.250 nan 0.000 0.473 265 K N 2.312 122.741 120.400 0.047 0.000 2.156 265 K HA 0.539 4.853 4.320 -0.010 0.000 0.254 265 K C -1.182 175.442 176.600 0.040 0.000 0.950 265 K CA -1.137 55.171 56.287 0.035 0.000 0.849 265 K CB 2.032 34.549 32.500 0.028 0.000 1.100 265 K HN 0.244 nan 8.250 nan 0.000 0.434 266 V N 3.428 123.361 119.914 0.032 0.000 2.525 266 V HA 0.150 4.265 4.120 -0.010 0.000 0.299 266 V C -0.371 175.737 176.094 0.024 0.000 1.034 266 V CA -1.005 61.315 62.300 0.033 0.000 0.863 266 V CB 1.458 33.303 31.823 0.037 0.000 0.999 266 V HN 0.890 nan 8.190 nan 0.000 0.423 267 N N 3.861 122.575 118.700 0.023 0.000 2.721 267 N HA -0.227 4.507 4.740 -0.010 0.000 0.249 267 N C 1.183 176.703 175.510 0.016 0.000 1.072 267 N CA 1.445 54.506 53.050 0.018 0.000 0.710 267 N CB -0.998 37.499 38.487 0.017 0.000 0.993 267 N HN 1.610 nan 8.380 nan 0.000 0.547 268 G N -1.612 107.198 108.800 0.017 0.000 2.184 268 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.264 268 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.264 268 G C -0.070 174.838 174.900 0.014 0.000 0.975 268 G CA 0.887 45.996 45.100 0.015 0.000 0.642 268 G HN 0.416 nan 8.290 nan 0.000 0.536 269 K N 1.067 121.476 120.400 0.014 0.000 2.182 269 K HA 0.444 4.758 4.320 -0.010 0.000 0.262 269 K C 0.155 176.762 176.600 0.011 0.000 0.957 269 K CA -0.663 55.630 56.287 0.011 0.000 0.842 269 K CB 1.638 34.144 32.500 0.009 0.000 1.099 269 K HN 0.456 nan 8.250 nan 0.000 0.438 270 E N 1.520 121.725 120.200 0.008 0.000 2.366 270 E HA -0.006 4.338 4.350 -0.010 0.000 0.266 270 E C 0.980 177.581 176.600 0.002 0.000 1.015 270 E CA -0.233 56.171 56.400 0.007 0.000 0.906 270 E CB 0.769 30.470 29.700 0.002 0.000 0.979 270 E HN 0.212 nan 8.360 nan 0.000 0.443 271 V N 2.602 122.516 119.914 -0.001 0.000 2.358 271 V HA -0.161 3.953 4.120 -0.010 0.000 0.246 271 V C 1.404 177.488 176.094 -0.017 0.000 1.047 271 V CA 2.047 64.338 62.300 -0.017 0.000 1.035 271 V CB -0.397 31.402 31.823 -0.039 0.000 0.658 271 V HN 0.825 nan 8.190 nan 0.000 0.452 272 T N -2.969 111.581 114.554 -0.007 0.000 3.466 272 T HA 0.319 4.663 4.350 -0.010 0.000 0.297 272 T C -1.656 173.036 174.700 -0.014 0.000 1.640 272 T CA -1.349 60.755 62.100 0.006 0.000 1.631 272 T CB 1.152 70.061 68.868 0.068 0.000 0.928 272 T HN 0.234 nan 8.240 nan 0.000 0.688 273 P HA -0.108 nan 4.420 nan 0.000 0.216 273 P C 1.221 178.511 177.300 -0.016 0.000 1.150 273 P CA 0.594 63.688 63.100 -0.009 0.000 0.837 273 P CB 0.025 31.728 31.700 0.005 0.000 0.786 274 F N 0.798 120.652 119.950 -0.159 0.000 2.084 274 F HA -0.077 4.445 4.527 -0.008 0.000 0.296 274 F C 2.274 177.901 175.800 -0.289 0.000 1.111 274 F CA 1.263 59.134 58.000 -0.214 0.000 1.224 274 F CB -1.129 37.723 39.000 -0.247 0.000 0.991 274 F HN -0.313 nan 8.300 nan 0.000 0.471 275 L N 0.318 121.311 121.223 -0.384 0.000 2.131 275 L HA -0.260 4.074 4.340 -0.010 0.000 0.210 275 L C 2.132 178.755 176.870 -0.412 0.000 1.092 275 L CA 1.004 55.479 54.840 -0.608 0.000 0.759 275 L CB -0.860 40.857 42.059 -0.571 0.000 0.903 275 L HN 0.175 nan 8.230 nan 0.000 0.435 276 N N 0.389 118.949 118.700 -0.234 0.000 2.069 276 N HA -0.182 4.553 4.740 -0.010 0.000 0.191 276 N C 1.738 177.134 175.510 -0.190 0.000 1.031 276 N CA 1.296 54.253 53.050 -0.154 0.000 0.852 276 N CB -0.165 38.275 38.487 -0.078 0.000 1.018 276 N HN 0.336 nan 8.380 nan 0.000 0.423 277 K N 0.646 120.896 120.400 -0.250 0.000 2.026 277 K HA -0.002 4.312 4.320 -0.010 0.000 0.208 277 K C 2.105 178.533 176.600 -0.287 0.000 1.048 277 K CA 0.756 56.899 56.287 -0.241 0.000 0.929 277 K CB -0.264 32.087 32.500 -0.248 0.000 0.713 277 K HN 0.137 nan 8.250 nan 0.000 0.439 278 L N 0.824 121.738 121.223 -0.514 0.000 2.079 278 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 278 L C 2.184 178.992 176.870 -0.102 0.000 1.081 278 L CA 1.161 55.741 54.840 -0.434 0.000 0.752 278 L CB -0.484 41.026 42.059 -0.916 0.000 0.896 278 L HN 0.124 nan 8.230 nan 0.000 0.433 279 S N -0.373 115.235 115.700 -0.153 0.000 2.515 279 S HA -0.090 4.374 4.470 -0.010 0.000 0.231 279 S C 2.083 176.678 174.600 -0.009 0.000 0.987 279 S CA 1.021 59.084 58.200 -0.228 0.000 0.936 279 S CB -0.134 62.731 63.200 -0.559 0.000 0.766 279 S HN 0.605 nan 8.310 nan 0.000 0.528 280 S N 1.028 116.722 115.700 -0.009 0.000 2.447 280 S HA 0.139 4.603 4.470 -0.010 0.000 0.233 280 S C 1.798 176.443 174.600 0.075 0.000 1.006 280 S CA 0.971 59.191 58.200 0.034 0.000 0.957 280 S CB -0.597 62.605 63.200 0.003 0.000 0.773 280 S HN 0.749 nan 8.310 nan 0.000 0.507 281 G N 1.370 110.233 108.800 0.105 0.000 2.179 281 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.260 281 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.260 281 G C 0.638 175.596 174.900 0.096 0.000 0.977 281 G CA 0.497 45.670 45.100 0.122 0.000 0.641 281 G HN 0.587 nan 8.290 nan 0.000 0.533 282 K N -0.015 120.427 120.400 0.070 0.000 2.387 282 K HA 0.203 4.517 4.320 -0.010 0.000 0.198 282 K C 0.573 177.213 176.600 0.066 0.000 1.022 282 K CA 0.159 56.480 56.287 0.056 0.000 1.128 282 K CB 0.373 32.893 32.500 0.033 0.000 0.853 282 K HN 0.248 nan 8.250 nan 0.000 0.523 283 E N 0.923 121.184 120.200 0.102 0.000 2.869 283 E HA 0.059 4.403 4.350 -0.010 0.000 0.207 283 E C -0.236 176.527 176.600 0.273 0.000 0.986 283 E CA -0.075 56.410 56.400 0.141 0.000 1.131 283 E CB 0.961 30.695 29.700 0.057 0.000 1.098 283 E HN 0.099 nan 8.360 nan 0.000 0.459 284 Q N -1.750 118.156 119.800 0.177 0.000 2.301 284 Q HA -0.204 4.130 4.340 -0.010 0.000 0.163 284 Q C -0.205 175.776 176.000 -0.031 0.000 0.576 284 Q CA 1.179 57.023 55.803 0.069 0.000 1.368 284 Q CB -2.076 26.686 28.738 0.041 0.000 1.325 284 Q HN 0.316 nan 8.270 nan 0.000 0.946 285 F N 0.815 120.811 119.950 0.077 0.000 2.422 285 F HA 0.416 4.938 4.527 -0.007 0.000 0.333 285 F C 0.987 176.877 175.800 0.150 0.000 1.095 285 F CA -0.393 57.678 58.000 0.117 0.000 1.038 285 F CB 1.548 40.636 39.000 0.146 0.000 1.156 285 F HN -0.347 nan 8.300 nan 0.000 0.483 286 T N 3.298 118.048 114.554 0.327 0.000 2.743 286 T HA 0.119 4.463 4.350 -0.010 0.000 0.293 286 T C -1.095 173.766 174.700 0.268 0.000 0.945 286 T CA -0.130 62.118 62.100 0.246 0.000 1.030 286 T CB -0.082 68.947 68.868 0.269 0.000 0.912 286 T HN 0.332 nan 8.240 nan 0.000 0.483 287 Y N 3.758 124.033 120.300 -0.040 0.000 2.320 287 Y HA 0.529 5.072 4.550 -0.012 0.000 0.334 287 Y C -1.294 174.393 175.900 -0.355 0.000 1.055 287 Y CA -2.078 55.881 58.100 -0.234 0.000 1.143 287 Y CB 0.460 38.795 38.460 -0.208 0.000 1.193 287 Y HN 0.564 nan 8.280 nan 0.000 0.477 288 F N 8.623 128.114 119.950 -0.764 0.000 2.308 288 F HA 0.350 4.873 4.527 -0.008 0.000 0.370 288 F C -1.596 173.554 175.800 -1.083 0.000 1.100 288 F CA -1.984 55.606 58.000 -0.683 0.000 1.108 288 F CB 1.279 40.110 39.000 -0.283 0.000 1.293 288 F HN 0.468 nan 8.300 nan 0.000 0.478 289 P HA -0.039 nan 4.420 nan 0.000 0.241 289 P C -0.397 176.644 177.300 -0.432 0.000 1.191 289 P CA 0.831 63.448 63.100 -0.806 0.000 0.771 289 P CB 0.166 31.560 31.700 -0.510 0.000 0.929 290 N N -0.453 118.012 118.700 -0.392 0.000 2.699 290 N HA 0.229 4.963 4.740 -0.010 0.000 0.317 290 N C -1.155 174.192 175.510 -0.270 0.000 1.661 290 N CA -0.446 52.303 53.050 -0.501 0.000 0.979 290 N CB -0.059 37.844 38.487 -0.973 0.000 1.329 290 N HN 0.022 nan 8.380 nan 0.000 0.497 291 F N 1.095 120.771 119.950 -0.457 0.000 2.467 291 F HA 0.537 5.058 4.527 -0.011 0.000 0.336 291 F C -1.290 174.342 175.800 -0.280 0.000 1.123 291 F CA -0.926 56.953 58.000 -0.201 0.000 0.964 291 F CB 0.698 39.615 39.000 -0.138 0.000 1.136 291 F HN -0.108 nan 8.300 nan 0.000 0.447 292 F N 4.428 124.213 119.950 -0.274 0.000 2.507 292 F HA 0.327 4.847 4.527 -0.011 0.000 0.325 292 F C 0.024 175.791 175.800 -0.054 0.000 1.116 292 F CA -0.960 57.034 58.000 -0.010 0.000 0.930 292 F CB 1.206 40.294 39.000 0.146 0.000 1.146 292 F HN 0.601 nan 8.300 nan 0.000 0.447 293 H N 0.459 119.703 119.070 0.290 0.000 2.836 293 H HA 0.264 4.813 4.556 -0.010 0.000 0.368 293 H C -0.651 174.869 175.328 0.321 0.000 1.164 293 H CA -0.246 55.976 56.048 0.291 0.000 1.425 293 H CB 0.681 30.646 29.762 0.339 0.000 1.414 293 H HN 0.685 nan 8.280 nan 0.000 0.614 294 Q N 1.097 120.989 119.800 0.154 0.000 2.144 294 Q HA 0.148 4.482 4.340 -0.010 0.000 0.305 294 Q C -0.475 175.699 176.000 0.291 0.000 0.876 294 Q CA -0.182 55.742 55.803 0.202 0.000 1.130 294 Q CB 1.011 29.927 28.738 0.297 0.000 1.267 294 Q HN 0.902 nan 8.270 nan 0.000 0.433 295 T N -3.331 111.472 114.554 0.414 0.000 2.824 295 T HA 0.754 5.098 4.350 -0.010 0.000 0.277 295 T C 0.711 175.570 174.700 0.264 0.000 0.975 295 T CA 0.036 62.343 62.100 0.346 0.000 0.966 295 T CB 1.858 70.938 68.868 0.352 0.000 1.054 295 T HN 0.208 nan 8.240 nan 0.000 0.533 296 G N -0.829 108.052 108.800 0.136 0.000 3.310 296 G HA2 0.289 4.243 3.960 -0.010 0.000 0.174 296 G HA3 0.289 4.243 3.960 -0.010 0.000 0.174 296 G C 0.405 175.317 174.900 0.019 0.000 1.097 296 G CA -0.558 44.602 45.100 0.100 0.000 0.795 296 G HN 0.653 nan 8.290 nan 0.000 0.670 297 Q N 0.031 119.834 119.800 0.005 0.000 2.436 297 Q HA 0.067 4.401 4.340 -0.010 0.000 0.209 297 Q C 2.139 178.105 176.000 -0.057 0.000 0.965 297 Q CA 0.741 56.549 55.803 0.009 0.000 0.910 297 Q CB 0.139 28.904 28.738 0.045 0.000 0.980 297 Q HN 0.494 nan 8.270 nan 0.000 0.491 298 G N 0.466 109.129 108.800 -0.229 0.000 2.813 298 G HA2 -0.087 3.868 3.960 -0.010 0.000 0.209 298 G HA3 -0.087 3.868 3.960 -0.010 0.000 0.209 298 G C 0.378 174.871 174.900 -0.679 0.000 1.150 298 G CA -0.176 44.539 45.100 -0.642 0.000 0.785 298 G HN 0.030 nan 8.290 nan 0.000 0.535 299 K N -0.323 119.881 120.400 -0.326 0.000 1.699 299 K HA -0.362 3.952 4.320 -0.010 0.000 0.127 299 K C 2.114 178.646 176.600 -0.113 0.000 1.157 299 K CA 1.556 57.642 56.287 -0.336 0.000 0.341 299 K CB -1.888 30.538 32.500 -0.123 0.000 0.645 299 K HN 0.495 nan 8.250 nan 0.000 0.848 300 A N 1.012 123.911 122.820 0.132 0.000 1.940 300 A HA -0.212 4.103 4.320 -0.010 0.000 0.219 300 A C 2.385 179.861 177.584 -0.179 0.000 1.176 300 A CA 3.704 55.864 52.037 0.205 0.000 0.631 300 A CB -0.773 18.416 19.000 0.315 0.000 0.814 300 A HN 0.765 nan 8.150 nan 0.000 0.446 301 S N -0.050 115.214 115.700 -0.727 0.000 2.399 301 S HA -0.192 4.272 4.470 -0.010 0.000 0.231 301 S C 1.441 175.575 174.600 -0.777 0.000 1.022 301 S CA 1.518 58.963 58.200 -1.258 0.000 0.983 301 S CB -0.479 61.614 63.200 -1.846 0.000 0.803 301 S HN 0.502 nan 8.310 nan 0.000 0.480 302 D N 1.393 121.536 120.400 -0.429 0.000 2.097 302 D HA -0.023 4.611 4.640 -0.010 0.000 0.197 302 D C 2.207 178.572 176.300 0.110 0.000 0.984 302 D CA 1.380 55.318 54.000 -0.104 0.000 0.826 302 D CB -0.721 40.040 40.800 -0.066 0.000 0.973 302 D HN 0.474 nan 8.370 nan 0.000 0.460 303 S N 0.171 115.958 115.700 0.145 0.000 2.359 303 S HA -0.194 4.270 4.470 -0.010 0.000 0.224 303 S C 1.751 176.513 174.600 0.269 0.000 1.035 303 S CA 1.321 59.693 58.200 0.287 0.000 1.018 303 S CB -0.100 63.373 63.200 0.455 0.000 0.876 303 S HN 0.236 nan 8.310 nan 0.000 0.448 304 E N -0.536 119.801 120.200 0.229 0.000 2.077 304 E HA -0.131 4.213 4.350 -0.010 0.000 0.193 304 E C 1.798 178.642 176.600 0.407 0.000 0.989 304 E CA 1.274 57.865 56.400 0.319 0.000 0.800 304 E CB -0.307 29.550 29.700 0.261 0.000 0.746 304 E HN 0.639 nan 8.360 nan 0.000 0.452 305 F N 1.664 121.801 119.950 0.312 0.000 2.095 305 F HA -0.248 4.274 4.527 -0.009 0.000 0.298 305 F C 2.433 178.298 175.800 0.109 0.000 1.104 305 F CA 1.813 60.057 58.000 0.406 0.000 1.232 305 F CB -0.328 38.896 39.000 0.373 0.000 0.987 305 F HN -0.095 nan 8.300 nan 0.000 0.475 306 T N 0.748 115.451 114.554 0.248 0.000 2.812 306 T HA -0.151 4.193 4.350 -0.010 0.000 0.264 306 T C 2.055 176.702 174.700 -0.089 0.000 1.042 306 T CA 1.413 63.535 62.100 0.037 0.000 1.140 306 T CB -0.159 68.733 68.868 0.040 0.000 0.870 306 T HN 0.130 nan 8.240 nan 0.000 0.445 307 M N 1.346 120.913 119.600 -0.055 0.000 2.149 307 M HA -0.067 4.407 4.480 -0.010 0.000 0.261 307 M C 1.191 177.386 176.300 -0.175 0.000 1.064 307 M CA 1.397 56.609 55.300 -0.146 0.000 1.102 307 M CB -0.835 31.641 32.600 -0.207 0.000 1.369 307 M HN 0.094 nan 8.290 nan 0.000 0.408 308 D N -0.523 119.758 120.400 -0.199 0.000 2.369 308 D HA 0.103 4.738 4.640 -0.010 0.000 0.211 308 D C 1.099 177.099 176.300 -0.501 0.000 1.077 308 D CA 0.274 54.089 54.000 -0.309 0.000 0.842 308 D CB 0.226 40.842 40.800 -0.307 0.000 0.947 308 D HN 0.363 nan 8.370 nan 0.000 0.509 309 N N -0.984 117.439 118.700 -0.461 0.000 2.104 309 N HA -0.059 4.675 4.740 -0.010 0.000 0.227 309 N C -0.065 175.311 175.510 -0.222 0.000 1.321 309 N CA 0.131 52.910 53.050 -0.451 0.000 0.877 309 N CB 1.025 39.102 38.487 -0.684 0.000 1.117 309 N HN -0.219 nan 8.380 nan 0.000 0.486 310 S N 0.766 116.358 115.700 -0.180 0.000 3.682 310 S HA -0.152 4.312 4.470 -0.010 0.000 0.354 310 S C -0.257 174.384 174.600 0.069 0.000 1.034 310 S CA 0.420 58.568 58.200 -0.086 0.000 1.084 310 S CB -1.580 61.579 63.200 -0.068 0.000 0.903 310 S HN 0.275 nan 8.310 nan 0.000 0.470 311 L N 0.401 121.640 121.223 0.027 0.000 2.301 311 L HA 0.680 5.014 4.340 -0.010 0.000 0.264 311 L C 0.102 176.988 176.870 0.026 0.000 1.016 311 L CA -1.275 53.678 54.840 0.188 0.000 0.821 311 L CB 0.975 43.256 42.059 0.370 0.000 1.346 311 L HN 0.129 nan 8.230 nan 0.000 0.429 312 Y N -0.081 120.323 120.300 0.174 0.000 2.300 312 Y HA 0.427 4.971 4.550 -0.010 0.000 0.328 312 Y C 1.119 177.145 175.900 0.211 0.000 1.270 312 Y CA 0.157 58.343 58.100 0.142 0.000 1.352 312 Y CB 0.917 39.360 38.460 -0.028 0.000 1.286 312 Y HN 0.635 nan 8.280 nan 0.000 0.536 313 G N 1.048 109.982 108.800 0.223 0.000 2.529 313 G HA2 0.312 4.266 3.960 -0.010 0.000 0.277 313 G HA3 0.312 4.266 3.960 -0.010 0.000 0.277 313 G C -0.575 174.313 174.900 -0.020 0.000 1.383 313 G CA -0.710 44.343 45.100 -0.077 0.000 1.050 313 G HN 0.538 nan 8.290 nan 0.000 0.526 314 L N 0.817 121.987 121.223 -0.090 0.000 2.421 314 L HA 0.267 4.601 4.340 -0.010 0.000 0.263 314 L C -0.892 175.973 176.870 -0.009 0.000 1.122 314 L CA -1.634 53.183 54.840 -0.038 0.000 0.804 314 L CB 1.858 43.887 42.059 -0.050 0.000 1.150 314 L HN 0.377 nan 8.230 nan 0.000 0.457 315 P HA -0.074 nan 4.420 nan 0.000 0.222 315 P C -0.320 176.988 177.300 0.013 0.000 1.153 315 P CA 1.142 64.246 63.100 0.006 0.000 0.798 315 P CB 0.463 32.161 31.700 -0.005 0.000 0.796 316 Q N -0.363 119.442 119.800 0.007 0.000 2.331 316 Q HA 0.515 4.850 4.340 -0.010 0.000 0.272 316 Q C 0.522 176.528 176.000 0.010 0.000 1.062 316 Q CA -0.205 55.607 55.803 0.015 0.000 0.806 316 Q CB 2.541 31.289 28.738 0.016 0.000 1.312 316 Q HN 0.230 nan 8.270 nan 0.000 0.431 317 G N 1.616 110.429 108.800 0.021 0.000 2.693 317 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.226 317 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.226 317 G C -0.748 174.142 174.900 -0.016 0.000 1.354 317 G CA -0.125 44.993 45.100 0.029 0.000 0.873 317 G HN 0.707 nan 8.290 nan 0.000 0.562 318 S N -0.289 115.406 115.700 -0.008 0.000 2.530 318 S HA 0.686 5.150 4.470 -0.010 0.000 0.322 318 S C 1.356 175.908 174.600 -0.080 0.000 1.085 318 S CA 0.543 58.681 58.200 -0.102 0.000 1.096 318 S CB 1.033 64.177 63.200 -0.094 0.000 0.988 318 S HN 2.170 nan 8.310 nan 0.000 0.466 319 A N 5.269 127.975 122.820 -0.191 0.000 1.917 319 A HA -0.015 4.299 4.320 -0.010 0.000 0.219 319 A C 1.572 179.149 177.584 -0.013 0.000 1.182 319 A CA 1.635 53.523 52.037 -0.248 0.000 0.633 319 A CB -0.922 17.562 19.000 -0.861 0.000 0.819 319 A HN 0.812 nan 8.150 nan 0.000 0.448 320 F N 0.824 120.649 119.950 -0.209 0.000 2.095 320 F HA -0.171 4.349 4.527 -0.010 0.000 0.298 320 F C 2.900 178.683 175.800 -0.028 0.000 1.104 320 F CA 1.641 59.592 58.000 -0.081 0.000 1.232 320 F CB -0.783 38.154 39.000 -0.105 0.000 0.987 320 F HN 0.178 nan 8.300 nan 0.000 0.475 321 S N -0.172 115.651 115.700 0.205 0.000 2.383 321 S HA -0.084 4.380 4.470 -0.010 0.000 0.227 321 S C 2.076 176.720 174.600 0.073 0.000 1.026 321 S CA 1.078 59.368 58.200 0.150 0.000 0.981 321 S CB -0.304 63.013 63.200 0.194 0.000 0.818 321 S HN 0.267 nan 8.310 nan 0.000 0.472 322 L N -0.058 121.199 121.223 0.057 0.000 2.408 322 L HA 0.221 4.555 4.340 -0.010 0.000 0.215 322 L C 1.087 177.980 176.870 0.038 0.000 1.081 322 L CA 0.612 55.475 54.840 0.038 0.000 0.840 322 L CB 0.061 42.137 42.059 0.029 0.000 1.002 322 L HN 0.014 nan 8.230 nan 0.000 0.468 323 K N 0.246 120.681 120.400 0.058 0.000 2.646 323 K HA 0.294 4.608 4.320 -0.010 0.000 0.206 323 K C 1.270 177.951 176.600 0.136 0.000 1.069 323 K CA 0.167 56.522 56.287 0.114 0.000 1.067 323 K CB 1.007 33.626 32.500 0.199 0.000 0.807 323 K HN 0.061 nan 8.250 nan 0.000 0.482 324 G N 1.938 110.732 108.800 -0.010 0.000 2.534 324 G HA2 -0.191 3.763 3.960 -0.010 0.000 0.217 324 G HA3 -0.191 3.763 3.960 -0.010 0.000 0.217 324 G C 0.630 175.279 174.900 -0.418 0.000 1.128 324 G CA 0.579 45.580 45.100 -0.164 0.000 0.784 324 G HN 0.316 nan 8.290 nan 0.000 0.542 325 D N -0.456 119.736 120.400 -0.347 0.000 2.462 325 D HA 0.110 4.744 4.640 -0.010 0.000 0.221 325 D C 0.353 176.530 176.300 -0.205 0.000 1.173 325 D CA -0.849 52.796 54.000 -0.591 0.000 0.831 325 D CB -0.328 40.354 40.800 -0.196 0.000 1.001 325 D HN -0.075 nan 8.370 nan 0.000 0.499 326 N N 0.343 118.988 118.700 -0.092 0.000 2.340 326 N HA 0.116 4.850 4.740 -0.010 0.000 0.236 326 N C -0.172 175.249 175.510 -0.149 0.000 1.296 326 N CA 0.418 53.384 53.050 -0.139 0.000 0.896 326 N CB 0.398 38.725 38.487 -0.267 0.000 1.127 326 N HN -0.027 nan 8.380 nan 0.000 0.442 327 T N 1.524 115.957 114.554 -0.201 0.000 2.817 327 T HA 0.378 4.722 4.350 -0.010 0.000 0.293 327 T C -0.643 173.839 174.700 -0.365 0.000 0.964 327 T CA 0.146 62.195 62.100 -0.085 0.000 1.085 327 T CB -0.004 68.865 68.868 0.001 0.000 0.921 327 T HN 0.194 nan 8.240 nan 0.000 0.502 328 Y N 0.709 121.019 120.300 0.016 0.000 2.602 328 Y HA 0.431 4.975 4.550 -0.010 0.000 0.342 328 Y C 0.553 176.023 175.900 -0.716 0.000 1.029 328 Y CA -1.122 56.780 58.100 -0.329 0.000 1.080 328 Y CB 1.862 40.255 38.460 -0.112 0.000 1.284 328 Y HN 0.464 nan 8.280 nan 0.000 0.485 329 Q N 1.443 120.609 119.800 -1.057 0.000 2.943 329 Q HA 0.280 4.614 4.340 -0.010 0.000 0.327 329 Q C -0.657 174.794 176.000 -0.915 0.000 0.937 329 Q CA -0.551 54.315 55.803 -1.560 0.000 0.914 329 Q CB 1.179 28.869 28.738 -1.746 0.000 1.339 329 Q HN 0.683 nan 8.270 nan 0.000 0.417 330 S N -0.385 115.001 115.700 -0.524 0.000 2.603 330 S HA 0.170 4.634 4.470 -0.010 0.000 0.268 330 S C 1.032 175.439 174.600 -0.321 0.000 1.317 330 S CA -0.679 57.234 58.200 -0.477 0.000 1.012 330 S CB 1.114 63.996 63.200 -0.529 0.000 0.926 330 S HN 0.509 nan 8.310 nan 0.000 0.539 331 L N 2.336 123.350 121.223 -0.348 0.000 1.990 331 L HA 0.025 4.359 4.340 -0.010 0.000 0.213 331 L C -0.835 175.928 176.870 -0.178 0.000 1.072 331 L CA 2.187 56.853 54.840 -0.290 0.000 0.755 331 L CB -1.719 40.172 42.059 -0.281 0.000 0.889 331 L HN 0.622 nan 8.230 nan 0.000 0.432 332 P HA -0.186 nan 4.420 nan 0.000 0.215 332 P C 1.484 178.835 177.300 0.085 0.000 1.153 332 P CA 2.257 65.442 63.100 0.142 0.000 0.853 332 P CB -0.276 31.555 31.700 0.219 0.000 0.788 333 A N -0.143 122.729 122.820 0.087 0.000 1.902 333 A HA -0.156 4.158 4.320 -0.010 0.000 0.217 333 A C 2.374 180.011 177.584 0.088 0.000 1.181 333 A CA 1.468 53.587 52.037 0.137 0.000 0.623 333 A CB -1.576 17.605 19.000 0.301 0.000 0.818 333 A HN 0.122 nan 8.150 nan 0.000 0.443 334 I N -0.391 120.226 120.570 0.079 0.000 2.179 334 I HA -0.265 3.899 4.170 -0.010 0.000 0.242 334 I C 2.394 178.489 176.117 -0.036 0.000 1.088 334 I CA 1.160 62.463 61.300 0.005 0.000 1.357 334 I CB -0.383 37.493 38.000 -0.206 0.000 1.051 334 I HN 0.284 nan 8.210 nan 0.000 0.409 335 L N 0.277 121.426 121.223 -0.123 0.000 2.042 335 L HA -0.262 4.072 4.340 -0.010 0.000 0.210 335 L C 2.162 179.089 176.870 0.096 0.000 1.076 335 L CA 1.392 56.127 54.840 -0.175 0.000 0.749 335 L CB -0.738 40.974 42.059 -0.578 0.000 0.893 335 L HN 0.245 nan 8.230 nan 0.000 0.432 336 D N -0.365 120.110 120.400 0.125 0.000 2.104 336 D HA -0.201 4.433 4.640 -0.010 0.000 0.194 336 D C 2.365 178.735 176.300 0.118 0.000 0.994 336 D CA 1.222 55.333 54.000 0.184 0.000 0.830 336 D CB -0.122 40.780 40.800 0.171 0.000 0.959 336 D HN 0.361 nan 8.370 nan 0.000 0.452 337 Q N -0.251 119.578 119.800 0.050 0.000 2.083 337 Q HA -0.055 4.280 4.340 -0.010 0.000 0.198 337 Q C 1.918 177.940 176.000 0.037 0.000 0.969 337 Q CA 0.799 56.604 55.803 0.003 0.000 0.838 337 Q CB 0.167 28.848 28.738 -0.095 0.000 0.900 337 Q HN 0.096 nan 8.270 nan 0.000 0.436 338 K N 0.315 120.754 120.400 0.065 0.000 2.186 338 K HA -0.011 4.304 4.320 -0.010 0.000 0.202 338 K C 1.183 177.841 176.600 0.098 0.000 1.052 338 K CA 0.991 57.327 56.287 0.081 0.000 0.965 338 K CB 0.365 32.923 32.500 0.097 0.000 0.746 338 K HN 0.266 nan 8.250 nan 0.000 0.457 339 Q N -1.135 118.758 119.800 0.155 0.000 2.093 339 Q HA 0.175 4.509 4.340 -0.010 0.000 0.217 339 Q C 0.048 176.124 176.000 0.125 0.000 0.785 339 Q CA 0.216 56.123 55.803 0.173 0.000 1.038 339 Q CB 1.498 30.413 28.738 0.295 0.000 1.190 339 Q HN 0.379 nan 8.270 nan 0.000 0.468 340 G N 0.992 109.870 108.800 0.131 0.000 2.153 340 G HA2 -0.321 3.633 3.960 -0.010 0.000 0.252 340 G HA3 -0.321 3.633 3.960 -0.010 0.000 0.252 340 G C -0.190 174.759 174.900 0.081 0.000 0.994 340 G CA 0.028 45.173 45.100 0.075 0.000 0.698 340 G HN 0.295 nan 8.290 nan 0.000 0.521 341 Y N 0.242 120.584 120.300 0.069 0.000 2.511 341 Y HA 0.437 4.980 4.550 -0.011 0.000 0.347 341 Y C 1.155 177.145 175.900 0.151 0.000 1.257 341 Y CA 0.295 58.464 58.100 0.116 0.000 1.469 341 Y CB 0.601 39.135 38.460 0.123 0.000 1.353 341 Y HN -0.061 nan 8.280 nan 0.000 0.617 342 K N 1.428 122.040 120.400 0.353 0.000 2.270 342 K HA 0.419 4.733 4.320 -0.010 0.000 0.255 342 K C -0.798 176.030 176.600 0.380 0.000 0.936 342 K CA -0.592 55.883 56.287 0.314 0.000 0.809 342 K CB 1.820 34.464 32.500 0.240 0.000 1.131 342 K HN 0.697 nan 8.250 nan 0.000 0.427 343 S N 0.503 116.391 115.700 0.315 0.000 2.501 343 S HA 0.683 5.147 4.470 -0.010 0.000 0.301 343 S C -0.669 174.013 174.600 0.135 0.000 1.096 343 S CA -0.803 57.551 58.200 0.257 0.000 1.063 343 S CB 1.402 64.754 63.200 0.254 0.000 1.042 343 S HN 0.575 nan 8.310 nan 0.000 0.494 344 D N -0.475 119.949 120.400 0.039 0.000 2.596 344 D HA 0.639 5.273 4.640 -0.010 0.000 0.234 344 D C -1.235 175.011 176.300 -0.091 0.000 1.181 344 D CA -0.903 53.110 54.000 0.022 0.000 0.856 344 D CB 1.515 42.406 40.800 0.151 0.000 1.498 344 D HN 0.447 nan 8.370 nan 0.000 0.446 345 V N 0.948 120.799 119.914 -0.104 0.000 2.680 345 V HA 0.568 4.682 4.120 -0.010 0.000 0.309 345 V C -0.391 175.819 176.094 0.194 0.000 1.052 345 V CA -0.651 61.577 62.300 -0.121 0.000 0.908 345 V CB 1.619 33.121 31.823 -0.534 0.000 1.001 345 V HN 0.638 nan 8.190 nan 0.000 0.431 346 M N 4.074 123.796 119.600 0.202 0.000 2.395 346 M HA 0.617 5.091 4.480 -0.010 0.000 0.307 346 M C -1.324 175.294 176.300 0.530 0.000 1.091 346 M CA -0.528 55.014 55.300 0.404 0.000 0.919 346 M CB 2.095 34.829 32.600 0.224 0.000 1.662 346 M HN 0.837 nan 8.290 nan 0.000 0.440 347 H N 0.442 119.735 119.070 0.373 0.000 3.129 347 H HA 0.372 4.923 4.556 -0.010 0.000 0.342 347 H C -0.162 175.023 175.328 -0.238 0.000 1.092 347 H CA -0.526 55.462 56.048 -0.101 0.000 1.310 347 H CB 1.633 31.442 29.762 0.078 0.000 1.932 347 H HN 0.810 nan 8.280 nan 0.000 0.507 348 G N 2.869 111.022 108.800 -1.077 0.000 3.452 348 G HA2 0.235 4.189 3.960 -0.010 0.000 0.258 348 G HA3 0.235 4.189 3.960 -0.010 0.000 0.258 348 G C -0.493 173.940 174.900 -0.779 0.000 1.305 348 G CA 0.170 44.759 45.100 -0.852 0.000 1.514 348 G HN 0.576 nan 8.290 nan 0.000 0.593 349 D N -1.171 118.788 120.400 -0.734 0.000 2.579 349 D HA 0.398 5.032 4.640 -0.010 0.000 0.257 349 D C -0.867 175.228 176.300 -0.342 0.000 1.176 349 D CA -0.857 52.836 54.000 -0.513 0.000 0.914 349 D CB 1.191 41.752 40.800 -0.398 0.000 1.431 349 D HN -0.007 nan 8.370 nan 0.000 0.454 350 Y N 0.966 121.251 120.300 -0.025 0.000 2.326 350 Y HA 0.155 4.700 4.550 -0.009 0.000 0.333 350 Y C 1.813 177.769 175.900 0.095 0.000 1.240 350 Y CA -0.020 58.087 58.100 0.011 0.000 1.365 350 Y CB 0.949 39.417 38.460 0.013 0.000 1.289 350 Y HN 0.344 nan 8.280 nan 0.000 0.548 351 K N -1.468 119.027 120.400 0.158 0.000 2.283 351 K HA -0.117 4.197 4.320 -0.010 0.000 0.202 351 K C 1.122 177.931 176.600 0.347 0.000 1.048 351 K CA 1.724 58.116 56.287 0.175 0.000 0.948 351 K CB -0.317 32.172 32.500 -0.019 0.000 0.742 351 K HN 0.745 nan 8.250 nan 0.000 0.458 352 T N -2.008 112.706 114.554 0.267 0.000 3.107 352 T HA 0.098 4.442 4.350 -0.010 0.000 0.249 352 T C 0.194 175.001 174.700 0.179 0.000 1.096 352 T CA -0.721 61.499 62.100 0.200 0.000 1.012 352 T CB -0.378 68.568 68.868 0.130 0.000 0.977 352 T HN 0.175 nan 8.240 nan 0.000 0.527 353 F N 1.621 121.650 119.950 0.133 0.000 2.529 353 F HA 0.346 4.867 4.527 -0.010 0.000 0.365 353 F C 0.336 176.240 175.800 0.174 0.000 1.102 353 F CA -0.695 57.336 58.000 0.052 0.000 1.271 353 F CB 0.057 39.057 39.000 0.000 0.000 1.120 353 F HN 0.400 nan 8.300 nan 0.000 0.579 354 W N 4.883 125.885 121.300 -0.497 0.000 4.650 354 W HA -0.404 4.251 4.660 -0.009 0.000 0.335 354 W C 1.172 177.706 176.519 0.026 0.000 1.222 354 W CA 0.574 57.806 57.345 -0.189 0.000 0.807 354 W CB -1.466 27.980 29.460 -0.024 0.000 2.290 354 W HN 0.792 nan 8.180 nan 0.000 1.514 355 N N -0.806 117.992 118.700 0.164 0.000 2.741 355 N HA -0.258 4.477 4.740 -0.010 0.000 0.250 355 N C 1.147 176.671 175.510 0.025 0.000 1.115 355 N CA 1.871 54.981 53.050 0.100 0.000 0.724 355 N CB -0.867 37.668 38.487 0.080 0.000 1.090 355 N HN 0.524 nan 8.380 nan 0.000 0.558 356 R N -0.326 120.202 120.500 0.046 0.000 2.081 356 R HA -0.141 4.193 4.340 -0.010 0.000 0.235 356 R C 1.508 177.533 176.300 -0.459 0.000 1.131 356 R CA 1.658 57.512 56.100 -0.410 0.000 0.960 356 R CB -0.345 29.678 30.300 -0.462 0.000 0.856 356 R HN 0.409 nan 8.270 nan 0.000 0.436 357 D N 0.515 120.957 120.400 0.070 0.000 2.127 357 D HA -0.265 4.369 4.640 -0.010 0.000 0.190 357 D C 1.957 178.396 176.300 0.232 0.000 1.000 357 D CA 1.734 55.926 54.000 0.320 0.000 0.839 357 D CB -0.010 40.976 40.800 0.310 0.000 0.955 357 D HN 0.201 nan 8.370 nan 0.000 0.446 358 Q N -0.475 119.379 119.800 0.091 0.000 2.046 358 Q HA -0.120 4.214 4.340 -0.010 0.000 0.200 358 Q C 2.247 178.265 176.000 0.029 0.000 0.975 358 Q CA 1.453 57.309 55.803 0.089 0.000 0.836 358 Q CB 0.013 28.773 28.738 0.036 0.000 0.896 358 Q HN 0.239 nan 8.270 nan 0.000 0.428 359 V N 0.455 120.198 119.914 -0.285 0.000 2.295 359 V HA -0.265 3.849 4.120 -0.010 0.000 0.246 359 V C 2.110 177.856 176.094 -0.581 0.000 1.049 359 V CA 1.715 63.613 62.300 -0.671 0.000 1.024 359 V CB -0.862 30.125 31.823 -1.394 0.000 0.648 359 V HN 0.436 nan 8.190 nan 0.000 0.447 360 Y N 0.984 121.026 120.300 -0.432 0.000 2.224 360 Y HA -0.169 4.376 4.550 -0.009 0.000 0.289 360 Y C 2.416 178.306 175.900 -0.017 0.000 1.146 360 Y CA 0.838 58.800 58.100 -0.231 0.000 1.182 360 Y CB -0.921 37.447 38.460 -0.152 0.000 0.983 360 Y HN 0.321 nan 8.280 nan 0.000 0.524 361 K N -0.908 119.633 120.400 0.235 0.000 2.097 361 K HA -0.185 4.129 4.320 -0.010 0.000 0.206 361 K C 1.682 178.167 176.600 -0.191 0.000 1.049 361 K CA 1.736 58.019 56.287 -0.007 0.000 0.933 361 K CB -0.311 32.212 32.500 0.039 0.000 0.717 361 K HN 0.403 nan 8.250 nan 0.000 0.442 362 H N -1.011 118.041 119.070 -0.030 0.000 2.470 362 H HA 0.001 4.551 4.556 -0.010 0.000 0.289 362 H C 1.320 176.801 175.328 0.256 0.000 1.033 362 H CA 0.904 57.020 56.048 0.114 0.000 1.331 362 H CB 0.102 29.993 29.762 0.216 0.000 1.414 362 H HN 0.068 nan 8.280 nan 0.000 0.545 363 F N -0.302 119.652 119.950 0.006 0.000 2.661 363 F HA 0.201 4.722 4.527 -0.009 0.000 0.298 363 F C 1.800 177.530 175.800 -0.118 0.000 1.137 363 F CA 0.946 58.897 58.000 -0.081 0.000 1.454 363 F CB -0.550 38.381 39.000 -0.115 0.000 1.103 363 F HN 0.288 nan 8.300 nan 0.000 0.577 364 G N 1.146 109.861 108.800 -0.142 0.000 2.160 364 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.244 364 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.244 364 G C 0.203 175.020 174.900 -0.137 0.000 1.022 364 G CA -0.124 44.710 45.100 -0.444 0.000 0.741 364 G HN 0.286 nan 8.290 nan 0.000 0.508 365 I N 0.933 121.484 120.570 -0.033 0.000 2.533 365 I HA 0.156 4.320 4.170 -0.010 0.000 0.284 365 I C 1.283 177.620 176.117 0.366 0.000 1.109 365 I CA -0.253 61.104 61.300 0.096 0.000 1.412 365 I CB 0.693 38.621 38.000 -0.120 0.000 1.396 365 I HN 0.089 nan 8.210 nan 0.000 0.543 366 D N 5.033 125.659 120.400 0.377 0.000 2.183 366 D HA -0.022 4.613 4.640 -0.010 0.000 0.205 366 D C 0.645 177.220 176.300 0.458 0.000 0.962 366 D CA 1.235 55.515 54.000 0.468 0.000 0.849 366 D CB 0.396 41.383 40.800 0.312 0.000 0.978 366 D HN 0.413 nan 8.370 nan 0.000 0.488 367 K N -0.467 120.097 120.400 0.273 0.000 2.498 367 K HA 0.253 4.567 4.320 -0.010 0.000 0.254 367 K C -2.008 174.553 176.600 -0.066 0.000 0.933 367 K CA -0.623 55.739 56.287 0.126 0.000 0.806 367 K CB 2.216 34.697 32.500 -0.031 0.000 1.301 367 K HN -0.267 nan 8.250 nan 0.000 0.432 368 F N 4.789 124.468 119.950 -0.451 0.000 2.610 368 F HA 0.371 4.893 4.527 -0.009 0.000 0.355 368 F C -1.708 173.869 175.800 -0.371 0.000 1.140 368 F CA -1.181 56.576 58.000 -0.405 0.000 1.037 368 F CB 0.474 39.075 39.000 -0.666 0.000 1.287 368 F HN 0.473 nan 8.300 nan 0.000 0.457 369 Y N 5.678 125.840 120.300 -0.231 0.000 2.636 369 Y HA 0.156 4.701 4.550 -0.009 0.000 0.341 369 Y C 0.977 176.766 175.900 -0.185 0.000 1.169 369 Y CA -0.735 56.901 58.100 -0.772 0.000 1.498 369 Y CB -0.104 37.911 38.460 -0.742 0.000 1.362 369 Y HN 0.523 nan 8.280 nan 0.000 0.494 370 D N 1.044 121.307 120.400 -0.228 0.000 2.469 370 D HA 0.121 4.755 4.640 -0.010 0.000 0.278 370 D C 1.403 177.766 176.300 0.104 0.000 1.231 370 D CA -0.096 53.759 54.000 -0.243 0.000 1.075 370 D CB 0.435 40.801 40.800 -0.724 0.000 1.121 370 D HN 0.340 nan 8.370 nan 0.000 0.571 371 A N -0.747 121.950 122.820 -0.205 0.000 2.076 371 A HA -0.135 4.179 4.320 -0.010 0.000 0.220 371 A C 2.045 179.591 177.584 -0.063 0.000 1.160 371 A CA 2.501 54.362 52.037 -0.294 0.000 0.653 371 A CB -1.456 16.816 19.000 -1.213 0.000 0.801 371 A HN 0.748 nan 8.150 nan 0.000 0.455 372 T N -4.360 110.191 114.554 -0.006 0.000 3.098 372 T HA -0.085 4.259 4.350 -0.010 0.000 0.266 372 T C 1.196 175.824 174.700 -0.121 0.000 1.145 372 T CA 1.131 63.236 62.100 0.009 0.000 1.092 372 T CB -0.609 68.247 68.868 -0.020 0.000 0.908 372 T HN 0.550 nan 8.240 nan 0.000 0.526 373 Y N 0.138 120.393 120.300 -0.074 0.000 2.457 373 Y HA 0.409 4.953 4.550 -0.009 0.000 0.263 373 Y C -0.022 175.661 175.900 -0.362 0.000 1.164 373 Y CA -0.945 57.023 58.100 -0.220 0.000 1.274 373 Y CB 0.178 38.399 38.460 -0.397 0.000 1.097 373 Y HN 0.241 nan 8.280 nan 0.000 0.523 374 Y N -1.166 119.266 120.300 0.220 0.000 2.576 374 Y HA 0.258 4.802 4.550 -0.010 0.000 0.346 374 Y C -0.406 175.538 175.900 0.072 0.000 1.018 374 Y CA -2.127 56.069 58.100 0.161 0.000 1.050 374 Y CB 0.826 39.371 38.460 0.142 0.000 1.280 374 Y HN -0.255 nan 8.280 nan 0.000 0.474 375 D N 2.184 122.716 120.400 0.221 0.000 2.352 375 D HA 0.101 4.735 4.640 -0.010 0.000 0.245 375 D C -0.004 176.358 176.300 0.104 0.000 1.224 375 D CA 0.104 54.179 54.000 0.124 0.000 0.879 375 D CB 0.739 41.592 40.800 0.089 0.000 1.057 375 D HN 0.446 nan 8.370 nan 0.000 0.491 376 M N 2.121 121.773 119.600 0.085 0.000 2.551 376 M HA 0.070 4.544 4.480 -0.010 0.000 0.252 376 M C 0.409 176.737 176.300 0.046 0.000 1.219 376 M CA -0.211 55.124 55.300 0.058 0.000 0.978 376 M CB -0.741 31.908 32.600 0.081 0.000 1.533 376 M HN 0.088 nan 8.290 nan 0.000 0.474 377 S N 1.260 116.985 115.700 0.040 0.000 2.576 377 S HA 0.004 4.468 4.470 -0.010 0.000 0.272 377 S C 1.016 175.624 174.600 0.013 0.000 1.352 377 S CA -0.409 57.807 58.200 0.026 0.000 1.021 377 S CB 0.829 64.044 63.200 0.024 0.000 0.887 377 S HN 0.355 nan 8.310 nan 0.000 0.542 378 D N 1.838 122.242 120.400 0.005 0.000 2.149 378 D HA -0.172 4.462 4.640 -0.010 0.000 0.194 378 D C 1.934 178.230 176.300 -0.008 0.000 1.001 378 D CA 1.451 55.448 54.000 -0.006 0.000 0.849 378 D CB -0.186 40.609 40.800 -0.007 0.000 0.939 378 D HN 0.741 nan 8.370 nan 0.000 0.449 379 K N 0.127 120.527 120.400 0.001 0.000 2.283 379 K HA -0.054 4.260 4.320 -0.010 0.000 0.202 379 K C 1.035 177.640 176.600 0.007 0.000 1.048 379 K CA 1.184 57.473 56.287 0.003 0.000 0.948 379 K CB -0.208 32.297 32.500 0.010 0.000 0.742 379 K HN 0.133 nan 8.250 nan 0.000 0.458 380 N N 0.868 119.574 118.700 0.009 0.000 2.236 380 N HA 0.042 4.776 4.740 -0.010 0.000 0.196 380 N C -0.603 174.900 175.510 -0.012 0.000 1.114 380 N CA -0.181 52.879 53.050 0.016 0.000 0.859 380 N CB 1.268 39.776 38.487 0.034 0.000 0.982 380 N HN 0.109 nan 8.380 nan 0.000 0.493 381 V N -2.194 117.702 119.914 -0.031 0.000 2.864 381 V HA 0.788 4.902 4.120 -0.010 0.000 0.314 381 V C -0.438 175.607 176.094 -0.081 0.000 1.073 381 V CA -0.860 61.402 62.300 -0.064 0.000 0.956 381 V CB 1.990 33.776 31.823 -0.061 0.000 1.023 381 V HN -0.251 nan 8.190 nan 0.000 0.435 382 V N 3.339 123.187 119.914 -0.111 0.000 3.048 382 V HA 0.588 4.702 4.120 -0.010 0.000 0.303 382 V C 0.369 176.383 176.094 -0.132 0.000 1.214 382 V CA 0.525 62.754 62.300 -0.119 0.000 0.984 382 V CB 1.604 33.339 31.823 -0.148 0.000 1.054 382 V HN 1.569 nan 8.190 nan 0.000 0.430 383 N N 2.751 121.378 118.700 -0.122 0.000 1.629 383 N HA -0.266 4.468 4.740 -0.010 0.000 0.153 383 N C 0.769 176.178 175.510 -0.169 0.000 0.652 383 N CA 2.736 55.704 53.050 -0.137 0.000 1.156 383 N CB -1.305 37.101 38.487 -0.134 0.000 1.324 383 N HN 0.629 nan 8.380 nan 0.000 0.449 384 L N 0.234 121.319 121.223 -0.229 0.000 2.341 384 L HA 0.327 4.662 4.340 -0.010 0.000 0.214 384 L C 1.605 178.315 176.870 -0.267 0.000 1.115 384 L CA 0.960 55.622 54.840 -0.297 0.000 0.820 384 L CB -0.589 41.203 42.059 -0.446 0.000 0.944 384 L HN 0.751 nan 8.230 nan 0.000 0.452 385 G N -0.815 107.840 108.800 -0.241 0.000 2.498 385 G HA2 0.113 4.067 3.960 -0.010 0.000 0.181 385 G HA3 0.113 4.067 3.960 -0.010 0.000 0.181 385 G C -1.700 173.059 174.900 -0.234 0.000 1.169 385 G CA -0.774 44.181 45.100 -0.242 0.000 0.992 385 G HN -0.194 nan 8.290 nan 0.000 0.490 386 L N 1.625 122.669 121.223 -0.298 0.000 2.525 386 L HA 0.347 4.681 4.340 -0.010 0.000 0.278 386 L C 0.865 177.619 176.870 -0.193 0.000 1.218 386 L CA 0.257 54.954 54.840 -0.240 0.000 0.878 386 L CB 0.077 41.936 42.059 -0.334 0.000 1.127 386 L HN 0.459 nan 8.230 nan 0.000 0.492 387 K N 3.855 124.211 120.400 -0.074 0.000 2.448 387 K HA -0.011 4.304 4.320 -0.010 0.000 0.278 387 K C 0.613 177.291 176.600 0.130 0.000 1.009 387 K CA -0.275 56.033 56.287 0.036 0.000 0.995 387 K CB 0.447 33.011 32.500 0.106 0.000 0.917 387 K HN 0.586 nan 8.250 nan 0.000 0.481 388 D N 2.640 123.201 120.400 0.269 0.000 2.182 388 D HA -0.149 4.485 4.640 -0.010 0.000 0.201 388 D C 1.287 177.727 176.300 0.234 0.000 0.986 388 D CA 1.504 55.637 54.000 0.221 0.000 0.847 388 D CB 0.221 41.185 40.800 0.275 0.000 0.942 388 D HN 0.436 nan 8.370 nan 0.000 0.467 389 K N 0.321 120.830 120.400 0.181 0.000 2.002 389 K HA -0.059 4.255 4.320 -0.010 0.000 0.209 389 K C 2.318 178.992 176.600 0.123 0.000 1.048 389 K CA 0.503 56.834 56.287 0.074 0.000 0.930 389 K CB -0.168 32.293 32.500 -0.064 0.000 0.714 389 K HN 0.110 nan 8.250 nan 0.000 0.438 390 I N 0.773 121.420 120.570 0.127 0.000 2.286 390 I HA -0.279 3.885 4.170 -0.010 0.000 0.248 390 I C 2.127 178.308 176.117 0.107 0.000 1.115 390 I CA 0.959 62.323 61.300 0.108 0.000 1.392 390 I CB -0.051 38.011 38.000 0.102 0.000 1.065 390 I HN 0.083 nan 8.210 nan 0.000 0.418 391 F N 1.343 121.223 119.950 -0.117 0.000 2.065 391 F HA -0.315 4.206 4.527 -0.010 0.000 0.298 391 F C 1.911 177.620 175.800 -0.153 0.000 1.112 391 F CA 1.889 59.702 58.000 -0.312 0.000 1.212 391 F CB -0.861 37.835 39.000 -0.508 0.000 0.975 391 F HN 0.029 nan 8.300 nan 0.000 0.476 392 F N 0.775 120.527 119.950 -0.329 0.000 2.134 392 F HA -0.120 4.401 4.527 -0.009 0.000 0.299 392 F C 2.474 178.199 175.800 -0.125 0.000 1.097 392 F CA 1.889 59.649 58.000 -0.400 0.000 1.264 392 F CB -1.039 37.837 39.000 -0.207 0.000 1.001 392 F HN -0.033 nan 8.300 nan 0.000 0.479 393 K N 0.601 121.082 120.400 0.134 0.000 2.026 393 K HA -0.162 4.152 4.320 -0.010 0.000 0.208 393 K C 1.694 178.318 176.600 0.039 0.000 1.048 393 K CA 1.972 58.310 56.287 0.085 0.000 0.929 393 K CB -0.514 32.016 32.500 0.050 0.000 0.713 393 K HN 0.027 nan 8.250 nan 0.000 0.439 394 D N -0.449 119.977 120.400 0.045 0.000 2.144 394 D HA -0.066 4.568 4.640 -0.010 0.000 0.200 394 D C 1.871 178.168 176.300 -0.006 0.000 0.978 394 D CA 1.090 55.099 54.000 0.014 0.000 0.833 394 D CB -0.190 40.753 40.800 0.239 0.000 0.961 394 D HN 0.146 nan 8.370 nan 0.000 0.470 395 S N 0.385 116.112 115.700 0.045 0.000 2.368 395 S HA -0.116 4.348 4.470 -0.010 0.000 0.225 395 S C 2.098 176.728 174.600 0.050 0.000 1.030 395 S CA 1.047 59.242 58.200 -0.007 0.000 0.999 395 S CB -0.188 62.744 63.200 -0.446 0.000 0.844 395 S HN 0.360 nan 8.310 nan 0.000 0.459 396 A N 2.222 125.133 122.820 0.152 0.000 1.902 396 A HA -0.171 4.143 4.320 -0.010 0.000 0.217 396 A C 1.844 179.450 177.584 0.037 0.000 1.181 396 A CA 1.747 53.886 52.037 0.171 0.000 0.623 396 A CB -0.917 18.170 19.000 0.145 0.000 0.818 396 A HN 0.626 nan 8.150 nan 0.000 0.443 397 N N -1.629 117.053 118.700 -0.030 0.000 2.104 397 N HA -0.204 4.530 4.740 -0.010 0.000 0.190 397 N C 1.581 177.039 175.510 -0.086 0.000 1.024 397 N CA 1.724 54.716 53.050 -0.096 0.000 0.853 397 N CB -0.337 38.038 38.487 -0.186 0.000 1.008 397 N HN 0.563 nan 8.380 nan 0.000 0.424 398 Y N 1.534 121.782 120.300 -0.087 0.000 2.200 398 Y HA -0.116 4.428 4.550 -0.010 0.000 0.290 398 Y C 2.399 178.184 175.900 -0.192 0.000 1.137 398 Y CA 0.963 58.974 58.100 -0.148 0.000 1.163 398 Y CB -0.472 37.773 38.460 -0.358 0.000 0.988 398 Y HN 0.119 nan 8.280 nan 0.000 0.518 399 Q N -0.656 119.108 119.800 -0.059 0.000 2.124 399 Q HA -0.175 4.159 4.340 -0.010 0.000 0.202 399 Q C 2.476 178.439 176.000 -0.061 0.000 0.977 399 Q CA 1.327 57.014 55.803 -0.194 0.000 0.850 399 Q CB -0.380 28.302 28.738 -0.095 0.000 0.901 399 Q HN 0.489 nan 8.270 nan 0.000 0.429 400 A N 1.281 124.116 122.820 0.025 0.000 2.076 400 A HA -0.188 4.126 4.320 -0.010 0.000 0.220 400 A C 1.614 179.237 177.584 0.066 0.000 1.160 400 A CA 1.291 53.364 52.037 0.061 0.000 0.653 400 A CB -0.149 18.872 19.000 0.035 0.000 0.801 400 A HN 0.184 nan 8.150 nan 0.000 0.455 401 K N -1.204 119.231 120.400 0.058 0.000 2.374 401 K HA 0.283 4.597 4.320 -0.010 0.000 0.196 401 K C 0.079 176.728 176.600 0.082 0.000 1.023 401 K CA -0.096 56.238 56.287 0.079 0.000 1.103 401 K CB 0.215 32.781 32.500 0.109 0.000 0.848 401 K HN 0.464 nan 8.250 nan 0.000 0.528 402 M N 1.315 120.945 119.600 0.051 0.000 2.314 402 M HA 0.192 4.666 4.480 -0.010 0.000 0.342 402 M C -0.183 176.223 176.300 0.178 0.000 1.171 402 M CA -0.325 55.008 55.300 0.055 0.000 1.098 402 M CB 1.286 33.777 32.600 -0.182 0.000 1.559 402 M HN -0.153 nan 8.290 nan 0.000 0.459 403 K N 1.268 121.775 120.400 0.179 0.000 2.298 403 K HA 0.239 4.553 4.320 -0.010 0.000 0.280 403 K C -0.350 176.411 176.600 0.268 0.000 1.032 403 K CA -0.182 56.212 56.287 0.179 0.000 0.958 403 K CB 0.712 33.281 32.500 0.115 0.000 0.978 403 K HN 0.552 nan 8.250 nan 0.000 0.472 404 S N 3.261 119.059 115.700 0.164 0.000 2.584 404 S HA 0.278 4.742 4.470 -0.010 0.000 0.273 404 S C -1.981 172.579 174.600 -0.066 0.000 1.311 404 S CA -1.134 57.083 58.200 0.028 0.000 1.034 404 S CB 0.606 63.764 63.200 -0.069 0.000 0.939 404 S HN 0.484 nan 8.310 nan 0.000 0.513 405 P HA 0.445 nan 4.420 nan 0.000 0.288 405 P C -1.147 176.055 177.300 -0.164 0.000 1.267 405 P CA -0.511 62.328 63.100 -0.434 0.000 0.815 405 P CB 0.385 31.488 31.700 -0.996 0.000 0.989 406 F N 0.569 120.561 119.950 0.069 0.000 2.593 406 F HA 0.667 5.190 4.527 -0.008 0.000 0.320 406 F C -1.383 174.723 175.800 0.510 0.000 1.060 406 F CA -1.518 56.654 58.000 0.287 0.000 0.940 406 F CB 1.560 40.675 39.000 0.192 0.000 1.268 406 F HN 0.186 nan 8.300 nan 0.000 0.475 407 Y N 2.007 122.683 120.300 0.626 0.000 2.447 407 Y HA 0.575 5.119 4.550 -0.009 0.000 0.325 407 Y C -1.096 175.025 175.900 0.368 0.000 0.976 407 Y CA -1.533 56.800 58.100 0.388 0.000 1.280 407 Y CB 1.083 39.632 38.460 0.148 0.000 1.104 407 Y HN 0.800 nan 8.280 nan 0.000 0.486 408 S N 6.163 122.057 115.700 0.323 0.000 2.498 408 S HA 0.357 4.821 4.470 -0.010 0.000 0.317 408 S C -1.607 173.050 174.600 0.096 0.000 1.090 408 S CA -0.469 57.820 58.200 0.148 0.000 1.089 408 S CB 0.204 63.537 63.200 0.223 0.000 0.997 408 S HN 0.893 nan 8.310 nan 0.000 0.470 409 H N 5.788 124.781 119.070 -0.129 0.000 2.551 409 H HA 0.472 5.023 4.556 -0.009 0.000 0.321 409 H C -1.032 174.326 175.328 0.050 0.000 1.028 409 H CA -0.890 55.129 56.048 -0.048 0.000 1.215 409 H CB 0.610 30.273 29.762 -0.166 0.000 1.414 409 H HN 0.490 nan 8.280 nan 0.000 0.480 410 L N 7.654 129.005 121.223 0.214 0.000 2.272 410 L HA 0.361 4.695 4.340 -0.010 0.000 0.289 410 L C -0.292 176.631 176.870 0.087 0.000 1.032 410 L CA -0.646 54.283 54.840 0.148 0.000 0.810 410 L CB 1.566 43.649 42.059 0.039 0.000 1.205 410 L HN 0.581 nan 8.230 nan 0.000 0.422 411 I N 3.043 123.579 120.570 -0.058 0.000 2.330 411 I HA 0.229 4.393 4.170 -0.010 0.000 0.289 411 I C 0.857 176.852 176.117 -0.203 0.000 1.001 411 I CA -0.299 60.783 61.300 -0.363 0.000 1.193 411 I CB 1.787 39.302 38.000 -0.809 0.000 1.345 411 I HN 0.644 nan 8.210 nan 0.000 0.461 412 T N 2.913 117.494 114.554 0.044 0.000 2.814 412 T HA 0.431 4.775 4.350 -0.010 0.000 0.284 412 T C 0.257 174.951 174.700 -0.011 0.000 0.998 412 T CA -0.333 61.697 62.100 -0.116 0.000 0.935 412 T CB 2.083 70.978 68.868 0.046 0.000 1.167 412 T HN 0.464 nan 8.240 nan 0.000 0.545 413 L N -1.720 119.464 121.223 -0.064 0.000 3.174 413 L HA 0.251 4.586 4.340 -0.010 0.000 0.313 413 L C 2.181 179.068 176.870 0.028 0.000 1.021 413 L CA 0.705 55.524 54.840 -0.034 0.000 1.269 413 L CB -0.573 41.315 42.059 -0.285 0.000 2.173 413 L HN 0.867 nan 8.230 nan 0.000 0.591 414 T N 0.072 114.647 114.554 0.036 0.000 2.867 414 T HA -0.075 4.269 4.350 -0.010 0.000 0.268 414 T C 0.962 175.749 174.700 0.145 0.000 1.057 414 T CA 1.332 63.463 62.100 0.051 0.000 1.136 414 T CB -0.371 68.535 68.868 0.062 0.000 0.874 414 T HN 0.174 nan 8.240 nan 0.000 0.466 415 N N 2.163 120.996 118.700 0.221 0.000 3.254 415 N HA -0.022 4.712 4.740 -0.010 0.000 0.308 415 N C -0.767 175.040 175.510 0.494 0.000 1.281 415 N CA -0.004 53.245 53.050 0.331 0.000 1.212 415 N CB -0.453 38.159 38.487 0.208 0.000 1.478 415 N HN 0.369 nan 8.380 nan 0.000 0.548 416 H N 1.128 120.328 119.070 0.216 0.000 2.717 416 H HA 0.095 4.645 4.556 -0.010 0.000 0.366 416 H C -0.988 173.917 175.328 -0.706 0.000 1.132 416 H CA -0.741 55.273 56.048 -0.057 0.000 1.180 416 H CB 0.745 30.499 29.762 -0.013 0.000 1.678 416 H HN 0.242 nan 8.280 nan 0.000 0.537 417 Y N 6.349 125.885 120.300 -1.273 0.000 2.904 417 Y HA -0.027 4.517 4.550 -0.010 0.000 0.336 417 Y C -1.396 174.299 175.900 -0.342 0.000 1.263 417 Y CA -0.426 56.995 58.100 -1.132 0.000 1.547 417 Y CB 0.850 38.966 38.460 -0.573 0.000 1.272 417 Y HN 0.473 nan 8.280 nan 0.000 0.596 418 P HA 0.046 nan 4.420 nan 0.000 0.255 418 P C -0.871 176.085 177.300 -0.574 0.000 1.301 418 P CA 0.187 62.466 63.100 -1.368 0.000 0.817 418 P CB -0.379 30.766 31.700 -0.926 0.000 1.259 419 F N -1.590 118.275 119.950 -0.142 0.000 2.781 419 F HA -0.160 4.361 4.527 -0.010 0.000 0.350 419 F C 0.489 176.247 175.800 -0.070 0.000 1.048 419 F CA 0.586 58.566 58.000 -0.034 0.000 1.134 419 F CB -3.062 35.977 39.000 0.064 0.000 1.440 419 F HN 0.007 nan 8.300 nan 0.000 0.799 420 T N 1.427 115.982 114.554 0.001 0.000 2.824 420 T HA 0.779 5.123 4.350 -0.010 0.000 0.280 420 T C -0.876 173.784 174.700 -0.066 0.000 0.995 420 T CA -0.626 61.451 62.100 -0.037 0.000 1.009 420 T CB 1.335 70.156 68.868 -0.078 0.000 0.955 420 T HN 0.433 nan 8.240 nan 0.000 0.452 421 L N 4.002 125.180 121.223 -0.075 0.000 2.482 421 L HA 0.540 4.874 4.340 -0.010 0.000 0.263 421 L C -1.116 175.695 176.870 -0.098 0.000 0.957 421 L CA -0.504 54.254 54.840 -0.136 0.000 0.836 421 L CB 2.225 44.192 42.059 -0.153 0.000 1.324 421 L HN 0.591 nan 8.230 nan 0.000 0.406 422 D N 2.518 122.852 120.400 -0.109 0.000 2.455 422 D HA 0.020 4.654 4.640 -0.010 0.000 0.241 422 D C 0.966 177.239 176.300 -0.045 0.000 1.138 422 D CA 0.345 54.306 54.000 -0.066 0.000 0.877 422 D CB 1.159 41.923 40.800 -0.060 0.000 1.187 422 D HN 0.685 nan 8.370 nan 0.000 0.451 423 E N 1.878 122.063 120.200 -0.026 0.000 2.130 423 E HA -0.258 4.086 4.350 -0.010 0.000 0.196 423 E C 1.141 177.740 176.600 -0.002 0.000 0.998 423 E CA 1.108 57.502 56.400 -0.010 0.000 0.806 423 E CB 0.289 29.985 29.700 -0.006 0.000 0.738 423 E HN 0.241 nan 8.360 nan 0.000 0.459 424 K N 0.432 120.830 120.400 -0.003 0.000 2.209 424 K HA -0.136 4.178 4.320 -0.010 0.000 0.204 424 K C 1.283 177.898 176.600 0.025 0.000 1.048 424 K CA 1.080 57.372 56.287 0.008 0.000 0.940 424 K CB -0.007 32.497 32.500 0.006 0.000 0.729 424 K HN 0.258 nan 8.250 nan 0.000 0.451 425 D N 0.259 120.671 120.400 0.020 0.000 2.346 425 D HA 0.045 4.679 4.640 -0.010 0.000 0.206 425 D C 0.494 176.860 176.300 0.110 0.000 1.001 425 D CA 0.159 54.202 54.000 0.070 0.000 0.871 425 D CB 0.122 40.919 40.800 -0.004 0.000 0.943 425 D HN 0.038 nan 8.370 nan 0.000 0.518 426 A N 0.734 123.584 122.820 0.051 0.000 2.425 426 A HA 0.377 4.691 4.320 -0.010 0.000 0.249 426 A C 1.164 178.783 177.584 0.058 0.000 1.084 426 A CA 0.103 52.176 52.037 0.060 0.000 0.781 426 A CB 0.314 19.328 19.000 0.023 0.000 1.019 426 A HN 0.146 nan 8.150 nan 0.000 0.490 427 T N -0.265 114.325 114.554 0.060 0.000 3.091 427 T HA 0.463 4.807 4.350 -0.010 0.000 0.277 427 T C 0.083 174.798 174.700 0.024 0.000 0.996 427 T CA 0.136 62.258 62.100 0.036 0.000 0.897 427 T CB -0.484 68.402 68.868 0.030 0.000 1.109 427 T HN 0.567 nan 8.240 nan 0.000 0.534 428 I N 1.087 121.673 120.570 0.026 0.000 2.722 428 I HA 0.462 4.626 4.170 -0.010 0.000 0.295 428 I C -1.278 174.850 176.117 0.018 0.000 1.161 428 I CA -0.886 60.425 61.300 0.018 0.000 1.032 428 I CB 2.127 40.135 38.000 0.014 0.000 1.244 428 I HN -0.104 nan 8.210 nan 0.000 0.421 429 E N 5.633 125.842 120.200 0.016 0.000 2.383 429 E HA 0.202 4.546 4.350 -0.010 0.000 0.264 429 E C -0.588 176.024 176.600 0.019 0.000 1.050 429 E CA -0.241 56.169 56.400 0.016 0.000 0.896 429 E CB 0.701 30.410 29.700 0.015 0.000 0.982 429 E HN 0.420 nan 8.360 nan 0.000 0.424 430 K N 0.869 121.282 120.400 0.021 0.000 2.440 430 K HA 0.042 4.356 4.320 -0.010 0.000 0.270 430 K C 0.683 177.301 176.600 0.029 0.000 0.980 430 K CA 0.008 56.311 56.287 0.027 0.000 0.953 430 K CB 0.275 32.792 32.500 0.028 0.000 0.925 430 K HN 0.579 nan 8.250 nan 0.000 0.497 431 S N 0.357 116.079 115.700 0.036 0.000 2.606 431 S HA -0.048 4.416 4.470 -0.010 0.000 0.257 431 S C 0.484 175.103 174.600 0.032 0.000 1.327 431 S CA -0.553 57.669 58.200 0.037 0.000 0.984 431 S CB 0.528 63.756 63.200 0.046 0.000 0.941 431 S HN 0.805 nan 8.310 nan 0.000 0.576 432 N N -0.068 118.649 118.700 0.029 0.000 2.480 432 N HA 0.066 4.800 4.740 -0.010 0.000 0.281 432 N C 1.035 176.560 175.510 0.025 0.000 1.381 432 N CA 0.341 53.406 53.050 0.026 0.000 0.903 432 N CB 0.055 38.555 38.487 0.021 0.000 1.274 432 N HN 0.842 nan 8.380 nan 0.000 0.505 433 T N -3.481 111.090 114.554 0.029 0.000 2.995 433 T HA 0.132 4.476 4.350 -0.010 0.000 0.269 433 T C 1.540 176.260 174.700 0.032 0.000 1.091 433 T CA 1.384 63.501 62.100 0.028 0.000 1.128 433 T CB 0.040 68.926 68.868 0.030 0.000 0.891 433 T HN 0.308 nan 8.240 nan 0.000 0.492 434 G N 1.073 109.895 108.800 0.037 0.000 2.234 434 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.235 434 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.235 434 G C -0.139 174.793 174.900 0.055 0.000 0.997 434 G CA 0.120 45.244 45.100 0.039 0.000 0.623 434 G HN 0.734 nan 8.290 nan 0.000 0.514 435 D N 1.269 121.710 120.400 0.068 0.000 2.339 435 D HA 0.619 5.253 4.640 -0.010 0.000 0.241 435 D C 1.566 177.921 176.300 0.091 0.000 1.183 435 D CA 0.470 54.532 54.000 0.104 0.000 0.859 435 D CB 1.019 41.902 40.800 0.139 0.000 1.067 435 D HN 0.407 nan 8.370 nan 0.000 0.484 436 A N 3.459 126.336 122.820 0.095 0.000 2.019 436 A HA -0.145 4.169 4.320 -0.010 0.000 0.219 436 A C 2.007 179.640 177.584 0.081 0.000 1.164 436 A CA 1.543 53.624 52.037 0.074 0.000 0.644 436 A CB -0.249 18.787 19.000 0.060 0.000 0.805 436 A HN 0.638 nan 8.150 nan 0.000 0.449 437 T N -0.540 114.071 114.554 0.095 0.000 2.732 437 T HA -0.083 4.261 4.350 -0.010 0.000 0.261 437 T C 1.910 176.634 174.700 0.040 0.000 1.040 437 T CA 1.504 63.663 62.100 0.099 0.000 1.145 437 T CB -0.471 68.367 68.868 -0.050 0.000 0.866 437 T HN 0.151 nan 8.240 nan 0.000 0.427 438 V N 2.378 122.259 119.914 -0.055 0.000 2.295 438 V HA -0.178 3.936 4.120 -0.010 0.000 0.246 438 V C 2.352 178.476 176.094 0.050 0.000 1.049 438 V CA 1.799 64.074 62.300 -0.041 0.000 1.024 438 V CB -0.636 31.174 31.823 -0.022 0.000 0.648 438 V HN 0.407 nan 8.190 nan 0.000 0.447 439 D N 0.669 121.103 120.400 0.056 0.000 2.144 439 D HA -0.101 4.533 4.640 -0.010 0.000 0.199 439 D C 2.197 178.538 176.300 0.068 0.000 0.984 439 D CA 1.629 55.665 54.000 0.060 0.000 0.834 439 D CB -0.577 40.253 40.800 0.050 0.000 0.955 439 D HN 0.481 nan 8.370 nan 0.000 0.465 440 G N -0.433 108.421 108.800 0.090 0.000 2.403 440 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.216 440 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.216 440 G C 1.567 176.537 174.900 0.116 0.000 1.154 440 G CA 0.303 45.470 45.100 0.111 0.000 0.784 440 G HN 0.251 nan 8.290 nan 0.000 0.538 441 Y N 1.490 121.716 120.300 -0.124 0.000 2.193 441 Y HA -0.204 4.340 4.550 -0.010 0.000 0.285 441 Y C 2.587 178.366 175.900 -0.203 0.000 1.166 441 Y CA 1.086 58.937 58.100 -0.415 0.000 1.181 441 Y CB -0.024 38.035 38.460 -0.667 0.000 0.976 441 Y HN 0.105 nan 8.280 nan 0.000 0.520 442 I N 0.412 120.968 120.570 -0.025 0.000 2.194 442 I HA -0.372 3.792 4.170 -0.010 0.000 0.246 442 I C 2.253 178.320 176.117 -0.083 0.000 1.093 442 I CA 1.702 62.965 61.300 -0.062 0.000 1.355 442 I CB -1.575 36.436 38.000 0.018 0.000 1.046 442 I HN 0.434 nan 8.210 nan 0.000 0.413 443 Q N 0.073 119.853 119.800 -0.033 0.000 2.083 443 Q HA -0.140 4.194 4.340 -0.010 0.000 0.198 443 Q C 2.223 178.228 176.000 0.008 0.000 0.969 443 Q CA 2.169 57.971 55.803 -0.002 0.000 0.838 443 Q CB -0.267 28.478 28.738 0.012 0.000 0.900 443 Q HN 0.677 nan 8.270 nan 0.000 0.436 444 T N -1.204 113.342 114.554 -0.014 0.000 2.867 444 T HA 0.026 4.370 4.350 -0.010 0.000 0.268 444 T C 1.978 176.678 174.700 0.001 0.000 1.057 444 T CA 0.877 62.997 62.100 0.034 0.000 1.136 444 T CB -0.167 68.773 68.868 0.120 0.000 0.874 444 T HN 0.238 nan 8.240 nan 0.000 0.466 445 A N 2.229 124.921 122.820 -0.214 0.000 1.898 445 A HA 0.023 4.337 4.320 -0.010 0.000 0.216 445 A C 2.452 180.007 177.584 -0.048 0.000 1.181 445 A CA 1.777 53.672 52.037 -0.237 0.000 0.620 445 A CB -0.708 17.946 19.000 -0.577 0.000 0.819 445 A HN 0.460 nan 8.150 nan 0.000 0.442 446 R N -1.126 119.352 120.500 -0.036 0.000 2.081 446 R HA -0.183 4.151 4.340 -0.010 0.000 0.235 446 R C 1.901 178.228 176.300 0.046 0.000 1.131 446 R CA 2.189 58.293 56.100 0.007 0.000 0.960 446 R CB -1.221 29.086 30.300 0.011 0.000 0.856 446 R HN 0.580 nan 8.270 nan 0.000 0.436 447 Y N 0.139 120.422 120.300 -0.028 0.000 2.145 447 Y HA -0.190 4.354 4.550 -0.009 0.000 0.286 447 Y C 1.870 177.778 175.900 0.013 0.000 1.145 447 Y CA 1.984 60.081 58.100 -0.006 0.000 1.148 447 Y CB -0.464 37.998 38.460 0.004 0.000 0.981 447 Y HN 0.210 nan 8.280 nan 0.000 0.507 448 L N 0.733 122.038 121.223 0.137 0.000 2.046 448 L HA -0.182 4.152 4.340 -0.010 0.000 0.208 448 L C 1.953 178.801 176.870 -0.036 0.000 1.077 448 L CA 2.554 57.446 54.840 0.088 0.000 0.747 448 L CB -1.200 40.943 42.059 0.140 0.000 0.896 448 L HN 0.371 nan 8.230 nan 0.000 0.432 449 D N -0.880 119.495 120.400 -0.042 0.000 2.123 449 D HA -0.235 4.400 4.640 -0.010 0.000 0.196 449 D C 1.988 178.193 176.300 -0.158 0.000 0.992 449 D CA 1.631 55.581 54.000 -0.083 0.000 0.833 449 D CB 0.019 40.804 40.800 -0.026 0.000 0.954 449 D HN 0.564 nan 8.370 nan 0.000 0.455 450 E N -0.259 119.832 120.200 -0.182 0.000 2.106 450 E HA -0.122 4.223 4.350 -0.010 0.000 0.192 450 E C 2.168 178.572 176.600 -0.326 0.000 0.984 450 E CA 0.788 57.039 56.400 -0.249 0.000 0.806 450 E CB -0.144 29.423 29.700 -0.222 0.000 0.750 450 E HN 0.370 nan 8.360 nan 0.000 0.458 451 A N 1.326 123.951 122.820 -0.325 0.000 1.883 451 A HA -0.187 4.127 4.320 -0.010 0.000 0.217 451 A C 2.177 179.500 177.584 -0.436 0.000 1.186 451 A CA 1.181 53.078 52.037 -0.233 0.000 0.624 451 A CB -0.543 18.466 19.000 0.014 0.000 0.822 451 A HN 0.237 nan 8.150 nan 0.000 0.444 452 L N 0.036 120.944 121.223 -0.526 0.000 2.056 452 L HA -0.109 4.226 4.340 -0.010 0.000 0.207 452 L C 2.264 178.688 176.870 -0.744 0.000 1.078 452 L CA 2.681 57.071 54.840 -0.751 0.000 0.749 452 L CB -0.704 41.096 42.059 -0.431 0.000 0.901 452 L HN 0.609 nan 8.230 nan 0.000 0.433 453 E N -0.355 119.304 120.200 -0.902 0.000 2.058 453 E HA -0.286 4.058 4.350 -0.010 0.000 0.194 453 E C 1.960 178.068 176.600 -0.820 0.000 0.997 453 E CA 1.852 57.386 56.400 -1.445 0.000 0.801 453 E CB -0.150 28.914 29.700 -1.060 0.000 0.746 453 E HN 0.678 nan 8.360 nan 0.000 0.450 454 E N -0.573 119.316 120.200 -0.519 0.000 2.077 454 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 454 E C 1.940 178.369 176.600 -0.286 0.000 0.989 454 E CA 1.223 57.424 56.400 -0.332 0.000 0.800 454 E CB -0.316 29.250 29.700 -0.224 0.000 0.746 454 E HN 0.386 nan 8.360 nan 0.000 0.452 455 Y N 1.680 121.695 120.300 -0.474 0.000 2.128 455 Y HA -0.243 4.301 4.550 -0.010 0.000 0.284 455 Y C 2.019 177.754 175.900 -0.275 0.000 1.154 455 Y CA 1.296 59.153 58.100 -0.406 0.000 1.149 455 Y CB -0.147 37.836 38.460 -0.795 0.000 0.976 455 Y HN -0.038 nan 8.280 nan 0.000 0.505 456 I N 0.698 121.016 120.570 -0.421 0.000 2.208 456 I HA -0.313 3.851 4.170 -0.010 0.000 0.245 456 I C 2.160 178.083 176.117 -0.323 0.000 1.097 456 I CA 1.728 62.846 61.300 -0.303 0.000 1.363 456 I CB -1.645 36.305 38.000 -0.084 0.000 1.051 456 I HN 0.348 nan 8.210 nan 0.000 0.413 457 N N 1.116 119.611 118.700 -0.342 0.000 2.120 457 N HA -0.191 4.543 4.740 -0.010 0.000 0.188 457 N C 1.456 176.828 175.510 -0.231 0.000 1.024 457 N CA 1.436 54.320 53.050 -0.276 0.000 0.852 457 N CB -0.018 38.320 38.487 -0.249 0.000 1.003 457 N HN 0.207 nan 8.380 nan 0.000 0.424 458 D N 0.002 120.258 120.400 -0.239 0.000 2.117 458 D HA -0.103 4.531 4.640 -0.010 0.000 0.197 458 D C 1.989 178.175 176.300 -0.191 0.000 0.987 458 D CA 0.594 54.483 54.000 -0.186 0.000 0.829 458 D CB -0.271 40.438 40.800 -0.152 0.000 0.961 458 D HN 0.305 nan 8.370 nan 0.000 0.460 459 L N 0.617 121.668 121.223 -0.287 0.000 2.012 459 L HA -0.212 4.122 4.340 -0.010 0.000 0.210 459 L C 2.388 179.225 176.870 -0.056 0.000 1.073 459 L CA 1.334 56.069 54.840 -0.175 0.000 0.748 459 L CB -0.357 41.592 42.059 -0.184 0.000 0.891 459 L HN 0.022 nan 8.230 nan 0.000 0.431 460 K N 0.267 120.602 120.400 -0.108 0.000 2.063 460 K HA -0.215 4.099 4.320 -0.010 0.000 0.208 460 K C 2.106 178.663 176.600 -0.071 0.000 1.048 460 K CA 1.508 57.732 56.287 -0.105 0.000 0.928 460 K CB -0.144 32.208 32.500 -0.248 0.000 0.713 460 K HN 0.258 nan 8.250 nan 0.000 0.442 461 K N 0.854 121.200 120.400 -0.089 0.000 2.209 461 K HA -0.118 4.196 4.320 -0.010 0.000 0.204 461 K C 1.473 178.050 176.600 -0.037 0.000 1.048 461 K CA 1.151 57.400 56.287 -0.064 0.000 0.940 461 K CB 0.086 32.542 32.500 -0.073 0.000 0.729 461 K HN 0.084 nan 8.250 nan 0.000 0.451 462 K N -0.617 119.765 120.400 -0.030 0.000 2.374 462 K HA 0.088 4.402 4.320 -0.010 0.000 0.196 462 K C 0.543 177.155 176.600 0.020 0.000 1.023 462 K CA 0.380 56.664 56.287 -0.004 0.000 1.103 462 K CB 1.008 33.507 32.500 -0.001 0.000 0.848 462 K HN 0.248 nan 8.250 nan 0.000 0.528 463 G N 1.679 110.492 108.800 0.021 0.000 2.198 463 G HA2 -0.257 3.698 3.960 -0.010 0.000 0.260 463 G HA3 -0.257 3.698 3.960 -0.010 0.000 0.260 463 G C 0.372 175.306 174.900 0.056 0.000 1.025 463 G CA 0.053 45.175 45.100 0.037 0.000 0.769 463 G HN 0.315 nan 8.290 nan 0.000 0.507 464 L N -1.490 119.777 121.223 0.073 0.000 2.808 464 L HA 0.355 4.689 4.340 -0.010 0.000 0.246 464 L C 1.785 178.713 176.870 0.097 0.000 1.153 464 L CA -0.125 54.769 54.840 0.090 0.000 0.956 464 L CB 0.022 42.158 42.059 0.128 0.000 1.270 464 L HN 0.362 nan 8.230 nan 0.000 0.528 465 Y N 0.432 120.715 120.300 -0.028 0.000 2.284 465 Y HA -0.032 4.512 4.550 -0.010 0.000 0.293 465 Y C 2.096 177.975 175.900 -0.036 0.000 1.140 465 Y CA 0.981 59.063 58.100 -0.030 0.000 1.153 465 Y CB 0.355 38.794 38.460 -0.035 0.000 1.114 465 Y HN 0.099 nan 8.280 nan 0.000 0.521 466 D N 0.444 120.901 120.400 0.095 0.000 2.133 466 D HA -0.207 4.427 4.640 -0.010 0.000 0.195 466 D C 0.662 176.885 176.300 -0.128 0.000 0.997 466 D CA 1.883 55.873 54.000 -0.016 0.000 0.840 466 D CB -0.495 40.342 40.800 0.062 0.000 0.947 466 D HN 0.529 nan 8.370 nan 0.000 0.452 467 N N -0.508 118.137 118.700 -0.092 0.000 2.273 467 N HA 0.102 4.836 4.740 -0.010 0.000 0.231 467 N C -0.686 174.751 175.510 -0.121 0.000 1.134 467 N CA -0.168 52.822 53.050 -0.100 0.000 0.856 467 N CB 0.823 39.269 38.487 -0.069 0.000 1.068 467 N HN -0.154 nan 8.380 nan 0.000 0.510 468 S N 0.357 115.966 115.700 -0.151 0.000 2.509 468 S HA 0.352 4.817 4.470 -0.010 0.000 0.297 468 S C 0.176 174.691 174.600 -0.141 0.000 1.118 468 S CA -0.729 57.394 58.200 -0.129 0.000 1.074 468 S CB 2.160 65.309 63.200 -0.085 0.000 1.038 468 S HN -0.143 nan 8.310 nan 0.000 0.498 469 V N 4.065 123.937 119.914 -0.070 0.000 2.508 469 V HA 0.270 4.384 4.120 -0.010 0.000 0.281 469 V C -0.164 175.933 176.094 0.005 0.000 1.041 469 V CA 0.184 62.457 62.300 -0.044 0.000 1.016 469 V CB -0.021 31.814 31.823 0.019 0.000 0.984 469 V HN 0.664 nan 8.190 nan 0.000 0.478 470 I N 6.760 127.310 120.570 -0.034 0.000 2.447 470 I HA 0.513 4.677 4.170 -0.010 0.000 0.287 470 I C -0.137 176.099 176.117 0.198 0.000 1.023 470 I CA -0.422 60.952 61.300 0.123 0.000 1.083 470 I CB 1.626 39.728 38.000 0.170 0.000 1.245 470 I HN 0.634 nan 8.210 nan 0.000 0.434 471 M N 6.384 126.125 119.600 0.234 0.000 2.528 471 M HA 0.763 5.237 4.480 -0.010 0.000 0.321 471 M C -1.503 174.948 176.300 0.253 0.000 1.153 471 M CA -0.600 54.784 55.300 0.140 0.000 0.951 471 M CB 2.747 35.394 32.600 0.078 0.000 1.705 471 M HN 0.366 nan 8.290 nan 0.000 0.451 472 I N 2.988 123.668 120.570 0.183 0.000 2.619 472 I HA 0.639 4.803 4.170 -0.010 0.000 0.292 472 I C -1.572 174.828 176.117 0.472 0.000 1.100 472 I CA -0.828 60.624 61.300 0.254 0.000 1.043 472 I CB 2.432 40.415 38.000 -0.029 0.000 1.239 472 I HN 0.903 nan 8.210 nan 0.000 0.420 473 Y N 2.713 123.183 120.300 0.282 0.000 2.521 473 Y HA 0.751 5.295 4.550 -0.010 0.000 0.332 473 Y C -0.319 175.739 175.900 0.264 0.000 1.121 473 Y CA -1.221 57.102 58.100 0.371 0.000 1.037 473 Y CB 0.906 39.621 38.460 0.425 0.000 1.330 473 Y HN 0.576 nan 8.280 nan 0.000 0.452 474 G N 2.131 111.114 108.800 0.306 0.000 2.406 474 G HA2 0.249 4.203 3.960 -0.010 0.000 0.251 474 G HA3 0.249 4.203 3.960 -0.010 0.000 0.251 474 G C 0.280 175.257 174.900 0.129 0.000 1.271 474 G CA 0.085 45.272 45.100 0.145 0.000 0.859 474 G HN 0.921 nan 8.290 nan 0.000 0.540 475 D N 0.905 121.203 120.400 -0.169 0.000 2.123 475 D HA -0.011 4.623 4.640 -0.010 0.000 0.200 475 D C 0.829 177.225 176.300 0.160 0.000 0.976 475 D CA 1.649 55.698 54.000 0.082 0.000 0.831 475 D CB -0.144 40.718 40.800 0.102 0.000 0.974 475 D HN 0.702 nan 8.370 nan 0.000 0.469 476 H N -3.833 115.222 119.070 -0.025 0.000 2.917 476 H HA 0.365 4.915 4.556 -0.010 0.000 0.299 476 H C -0.978 174.153 175.328 -0.328 0.000 1.418 476 H CA -1.427 54.358 56.048 -0.439 0.000 1.138 476 H CB -0.204 29.275 29.762 -0.471 0.000 1.830 476 H HN -0.014 nan 8.280 nan 0.000 0.514 477 Y N 0.122 120.273 120.300 -0.247 0.000 2.578 477 Y HA 0.436 4.980 4.550 -0.010 0.000 0.339 477 Y C 1.081 177.093 175.900 0.187 0.000 1.231 477 Y CA 0.206 58.316 58.100 0.016 0.000 1.461 477 Y CB 0.550 39.045 38.460 0.057 0.000 1.323 477 Y HN 0.915 nan 8.280 nan 0.000 0.590 478 G N 3.290 112.204 108.800 0.190 0.000 2.709 478 G HA2 0.145 4.099 3.960 -0.010 0.000 0.208 478 G HA3 0.145 4.099 3.960 -0.010 0.000 0.208 478 G C 0.129 175.178 174.900 0.249 0.000 1.129 478 G CA -0.154 45.082 45.100 0.228 0.000 0.793 478 G HN 0.527 nan 8.290 nan 0.000 0.524 479 I N 2.867 123.554 120.570 0.195 0.000 2.328 479 I HA 0.281 4.445 4.170 -0.010 0.000 0.287 479 I C 0.675 177.102 176.117 0.517 0.000 1.012 479 I CA -1.015 60.400 61.300 0.192 0.000 1.195 479 I CB 0.566 38.505 38.000 -0.102 0.000 1.350 479 I HN 0.119 nan 8.210 nan 0.000 0.464 480 S N 4.740 120.788 115.700 0.580 0.000 2.641 480 S HA 0.246 4.710 4.470 -0.010 0.000 0.261 480 S C 0.889 175.511 174.600 0.036 0.000 1.257 480 S CA -0.368 58.054 58.200 0.370 0.000 0.983 480 S CB 1.133 64.516 63.200 0.304 0.000 0.990 480 S HN 0.591 nan 8.310 nan 0.000 0.572 481 E N 0.394 120.316 120.200 -0.464 0.000 2.409 481 E HA -0.081 4.263 4.350 -0.010 0.000 0.198 481 E C 1.169 177.587 176.600 -0.304 0.000 1.024 481 E CA 0.438 56.507 56.400 -0.553 0.000 0.861 481 E CB -0.320 28.900 29.700 -0.800 0.000 0.788 481 E HN 0.533 nan 8.360 nan 0.000 0.521 482 N N 0.424 118.947 118.700 -0.295 0.000 2.348 482 N HA -0.141 4.593 4.740 -0.010 0.000 0.185 482 N C 0.452 175.684 175.510 -0.465 0.000 1.019 482 N CA 1.098 53.905 53.050 -0.405 0.000 0.880 482 N CB -0.126 38.033 38.487 -0.547 0.000 0.965 482 N HN 0.390 nan 8.380 nan 0.000 0.437 483 H N -1.191 117.856 119.070 -0.038 0.000 2.487 483 H HA 0.306 4.856 4.556 -0.010 0.000 0.290 483 H C 0.764 176.066 175.328 -0.043 0.000 1.081 483 H CA -0.358 55.682 56.048 -0.013 0.000 1.116 483 H CB 0.198 29.976 29.762 0.025 0.000 1.560 483 H HN 0.060 nan 8.280 nan 0.000 0.548 484 N N 0.755 119.439 118.700 -0.026 0.000 2.166 484 N HA -0.148 4.586 4.740 -0.010 0.000 0.186 484 N C 1.412 176.907 175.510 -0.025 0.000 1.019 484 N CA 0.806 53.832 53.050 -0.041 0.000 0.856 484 N CB 0.013 38.449 38.487 -0.086 0.000 0.993 484 N HN 0.394 nan 8.380 nan 0.000 0.426 485 N N 0.891 119.580 118.700 -0.018 0.000 2.069 485 N HA -0.080 4.654 4.740 -0.010 0.000 0.191 485 N C 1.590 177.101 175.510 0.002 0.000 1.031 485 N CA 1.433 54.478 53.050 -0.009 0.000 0.852 485 N CB -0.523 37.960 38.487 -0.006 0.000 1.018 485 N HN 0.256 nan 8.380 nan 0.000 0.423 486 A N 0.753 123.587 122.820 0.024 0.000 1.929 486 A HA -0.015 4.299 4.320 -0.010 0.000 0.216 486 A C 2.157 179.735 177.584 -0.010 0.000 1.176 486 A CA 1.014 53.066 52.037 0.024 0.000 0.628 486 A CB -0.264 18.771 19.000 0.059 0.000 0.816 486 A HN 0.098 nan 8.150 nan 0.000 0.444 487 M N -0.498 119.086 119.600 -0.027 0.000 2.175 487 M HA -0.119 4.355 4.480 -0.010 0.000 0.264 487 M C 1.985 178.231 176.300 -0.091 0.000 1.063 487 M CA 1.700 56.941 55.300 -0.099 0.000 1.119 487 M CB -1.202 31.324 32.600 -0.123 0.000 1.377 487 M HN 0.721 nan 8.290 nan 0.000 0.415 488 E N 0.733 120.901 120.200 -0.053 0.000 2.085 488 E HA -0.209 4.135 4.350 -0.010 0.000 0.194 488 E C 1.895 178.476 176.600 -0.031 0.000 0.994 488 E CA 1.387 57.763 56.400 -0.040 0.000 0.801 488 E CB 0.155 29.839 29.700 -0.027 0.000 0.743 488 E HN 0.458 nan 8.360 nan 0.000 0.453 489 K N 0.096 120.483 120.400 -0.022 0.000 2.026 489 K HA -0.168 4.147 4.320 -0.010 0.000 0.208 489 K C 2.308 178.900 176.600 -0.013 0.000 1.048 489 K CA 1.241 57.522 56.287 -0.011 0.000 0.929 489 K CB -0.248 32.252 32.500 -0.001 0.000 0.713 489 K HN 0.150 nan 8.250 nan 0.000 0.439 490 L N 1.095 122.302 121.223 -0.026 0.000 2.027 490 L HA -0.114 4.220 4.340 -0.010 0.000 0.206 490 L C 1.786 178.640 176.870 -0.027 0.000 1.074 490 L CA 1.615 56.442 54.840 -0.022 0.000 0.745 490 L CB -0.060 41.976 42.059 -0.039 0.000 0.898 490 L HN 0.118 nan 8.230 nan 0.000 0.433 491 L N -0.933 120.251 121.223 -0.064 0.000 2.585 491 L HA 0.299 4.633 4.340 -0.010 0.000 0.226 491 L C 1.195 178.051 176.870 -0.024 0.000 1.113 491 L CA 0.404 55.210 54.840 -0.057 0.000 0.876 491 L CB -0.571 41.413 42.059 -0.124 0.000 1.072 491 L HN 0.468 nan 8.230 nan 0.000 0.468 492 G N 1.813 110.601 108.800 -0.020 0.000 2.338 492 G HA2 -0.300 3.654 3.960 -0.010 0.000 0.296 492 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.296 492 G C -0.058 174.837 174.900 -0.008 0.000 1.040 492 G CA 0.764 45.860 45.100 -0.008 0.000 1.004 492 G HN 0.540 nan 8.290 nan 0.000 0.509 493 E N -1.069 119.121 120.200 -0.017 0.000 2.400 493 E HA 0.387 4.731 4.350 -0.010 0.000 0.285 493 E C -0.253 176.334 176.600 -0.022 0.000 1.005 493 E CA -0.995 55.396 56.400 -0.014 0.000 0.816 493 E CB 0.855 30.548 29.700 -0.011 0.000 1.220 493 E HN 0.231 nan 8.360 nan 0.000 0.426 494 K N 4.480 124.870 120.400 -0.017 0.000 2.412 494 K HA 0.145 4.459 4.320 -0.010 0.000 0.281 494 K C -0.007 176.578 176.600 -0.025 0.000 1.027 494 K CA -0.396 55.879 56.287 -0.021 0.000 0.989 494 K CB 0.427 32.916 32.500 -0.018 0.000 0.935 494 K HN 0.380 nan 8.250 nan 0.000 0.475 495 I N 5.928 126.482 120.570 -0.027 0.000 2.243 495 I HA -0.011 4.153 4.170 -0.010 0.000 0.297 495 I C 0.846 176.948 176.117 -0.025 0.000 1.161 495 I CA -0.086 61.205 61.300 -0.014 0.000 1.298 495 I CB -1.029 36.969 38.000 -0.003 0.000 1.475 495 I HN 0.670 nan 8.210 nan 0.000 0.561 496 T N 3.610 118.143 114.554 -0.034 0.000 2.766 496 T HA 0.253 4.597 4.350 -0.010 0.000 0.295 496 T C -1.459 173.208 174.700 -0.054 0.000 1.024 496 T CA -1.262 60.803 62.100 -0.059 0.000 1.018 496 T CB 0.802 69.615 68.868 -0.091 0.000 1.002 496 T HN 0.202 nan 8.240 nan 0.000 0.532 497 P HA -0.113 nan 4.420 nan 0.000 0.216 497 P C 1.702 178.946 177.300 -0.093 0.000 1.153 497 P CA 1.742 64.811 63.100 -0.053 0.000 0.858 497 P CB -0.394 31.272 31.700 -0.058 0.000 0.789 498 A N -0.300 122.329 122.820 -0.319 0.000 1.877 498 A HA -0.245 4.069 4.320 -0.010 0.000 0.216 498 A C 2.303 179.807 177.584 -0.133 0.000 1.186 498 A CA 2.356 54.162 52.037 -0.384 0.000 0.620 498 A CB -1.189 17.332 19.000 -0.798 0.000 0.822 498 A HN 0.072 nan 8.150 nan 0.000 0.443 499 K N -0.766 119.581 120.400 -0.088 0.000 2.057 499 K HA -0.121 4.193 4.320 -0.010 0.000 0.207 499 K C 1.611 178.225 176.600 0.023 0.000 1.049 499 K CA 1.670 57.947 56.287 -0.017 0.000 0.931 499 K CB -0.719 31.773 32.500 -0.013 0.000 0.714 499 K HN 0.346 nan 8.250 nan 0.000 0.440 500 F N 1.380 121.277 119.950 -0.089 0.000 2.126 500 F HA -0.222 4.300 4.527 -0.008 0.000 0.299 500 F C 1.835 177.602 175.800 -0.056 0.000 1.096 500 F CA 2.170 60.118 58.000 -0.087 0.000 1.255 500 F CB -0.833 38.094 39.000 -0.123 0.000 0.997 500 F HN 0.063 nan 8.300 nan 0.000 0.479 501 T N 0.018 114.522 114.554 -0.082 0.000 2.665 501 T HA -0.229 4.115 4.350 -0.010 0.000 0.268 501 T C 1.537 176.238 174.700 0.003 0.000 1.035 501 T CA 1.741 63.766 62.100 -0.125 0.000 1.151 501 T CB -0.493 68.375 68.868 -0.000 0.000 0.862 501 T HN 0.256 nan 8.240 nan 0.000 0.438 502 D N 1.024 121.467 120.400 0.072 0.000 2.182 502 D HA -0.030 4.604 4.640 -0.010 0.000 0.201 502 D C 1.864 178.223 176.300 0.098 0.000 0.986 502 D CA 0.741 54.848 54.000 0.178 0.000 0.847 502 D CB -0.287 40.587 40.800 0.124 0.000 0.942 502 D HN 0.344 nan 8.370 nan 0.000 0.467 503 L N 0.672 121.866 121.223 -0.049 0.000 2.610 503 L HA 0.012 4.346 4.340 -0.010 0.000 0.232 503 L C 1.569 178.389 176.870 -0.084 0.000 1.149 503 L CA 0.226 55.033 54.840 -0.055 0.000 0.872 503 L CB -0.172 41.809 42.059 -0.130 0.000 0.992 503 L HN -0.019 nan 8.230 nan 0.000 0.447 504 N N 0.647 119.281 118.700 -0.110 0.000 2.461 504 N HA -0.004 4.730 4.740 -0.010 0.000 0.188 504 N C 0.228 175.838 175.510 0.167 0.000 1.134 504 N CA 0.060 53.154 53.050 0.072 0.000 0.878 504 N CB 0.229 38.700 38.487 -0.028 0.000 0.972 504 N HN 0.325 nan 8.380 nan 0.000 0.456 505 R N 0.833 121.254 120.500 -0.132 0.000 2.458 505 R HA -0.008 4.326 4.340 -0.010 0.000 0.303 505 R C 1.144 177.451 176.300 0.011 0.000 1.013 505 R CA 0.500 56.373 56.100 -0.377 0.000 1.026 505 R CB 0.271 30.340 30.300 -0.384 0.000 0.948 505 R HN 0.187 nan 8.270 nan 0.000 0.417 506 T N -0.776 113.863 114.554 0.142 0.000 3.043 506 T HA 0.283 4.627 4.350 -0.010 0.000 0.272 506 T C 0.745 175.694 174.700 0.414 0.000 0.990 506 T CA -0.022 62.272 62.100 0.324 0.000 0.897 506 T CB 0.862 69.962 68.868 0.387 0.000 1.111 506 T HN 0.800 nan 8.240 nan 0.000 0.529 507 G N 1.287 110.260 108.800 0.288 0.000 2.721 507 G HA2 0.143 4.097 3.960 -0.010 0.000 0.686 507 G HA3 0.143 4.097 3.960 -0.010 0.000 0.686 507 G C -1.089 173.706 174.900 -0.175 0.000 1.236 507 G CA -0.770 44.298 45.100 -0.052 0.000 0.786 507 G HN 0.575 nan 8.290 nan 0.000 0.616 508 F N 2.319 121.768 119.950 -0.835 0.000 2.574 508 F HA 0.805 5.324 4.527 -0.013 0.000 0.313 508 F C -0.829 174.770 175.800 -0.335 0.000 1.130 508 F CA -1.579 55.973 58.000 -0.747 0.000 0.936 508 F CB 1.362 39.315 39.000 -1.745 0.000 1.219 508 F HN 0.616 nan 8.300 nan 0.000 0.445 509 W N 8.491 129.539 121.300 -0.421 0.000 2.739 509 W HA 0.652 5.305 4.660 -0.011 0.000 0.331 509 W C -1.268 175.096 176.519 -0.258 0.000 1.049 509 W CA -0.965 56.311 57.345 -0.115 0.000 1.234 509 W CB 2.344 31.755 29.460 -0.083 0.000 1.404 509 W HN 0.408 nan 8.180 nan 0.000 0.477 510 I N 3.308 124.013 120.570 0.226 0.000 2.571 510 I HA 0.292 4.456 4.170 -0.010 0.000 0.289 510 I C -0.897 175.235 176.117 0.025 0.000 1.115 510 I CA -0.643 60.713 61.300 0.093 0.000 1.045 510 I CB 2.088 40.110 38.000 0.036 0.000 1.238 510 I HN 0.285 nan 8.210 nan 0.000 0.424 511 K N 8.275 128.456 120.400 -0.365 0.000 2.213 511 K HA 0.637 4.951 4.320 -0.010 0.000 0.270 511 K C -1.589 174.829 176.600 -0.303 0.000 1.002 511 K CA -0.538 55.368 56.287 -0.635 0.000 0.868 511 K CB 1.233 32.894 32.500 -1.398 0.000 1.093 511 K HN 0.600 nan 8.250 nan 0.000 0.454 512 I N 6.293 126.745 120.570 -0.196 0.000 2.418 512 I HA 0.290 4.454 4.170 -0.010 0.000 0.287 512 I C -2.235 173.793 176.117 -0.149 0.000 1.008 512 I CA -2.805 58.424 61.300 -0.117 0.000 1.104 512 I CB 1.976 39.959 38.000 -0.028 0.000 1.264 512 I HN 0.498 nan 8.210 nan 0.000 0.438 513 P HA 0.053 nan 4.420 nan 0.000 0.264 513 P C 0.893 178.123 177.300 -0.117 0.000 1.183 513 P CA 0.789 63.805 63.100 -0.139 0.000 0.763 513 P CB 0.556 32.184 31.700 -0.120 0.000 0.807 514 G N 1.388 110.123 108.800 -0.108 0.000 2.179 514 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.260 514 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.260 514 G C 0.033 174.861 174.900 -0.120 0.000 0.977 514 G CA -0.071 44.967 45.100 -0.103 0.000 0.641 514 G HN 0.523 nan 8.290 nan 0.000 0.533 515 K N 1.069 121.394 120.400 -0.125 0.000 2.259 515 K HA 0.602 4.916 4.320 -0.010 0.000 0.252 515 K C 0.560 177.115 176.600 -0.074 0.000 0.936 515 K CA 0.048 56.260 56.287 -0.125 0.000 0.810 515 K CB 1.919 34.334 32.500 -0.141 0.000 1.143 515 K HN 0.469 nan 8.250 nan 0.000 0.427 516 S N 0.264 115.936 115.700 -0.046 0.000 2.614 516 S HA 0.440 4.904 4.470 -0.010 0.000 0.265 516 S C 0.755 175.369 174.600 0.023 0.000 1.303 516 S CA -0.664 57.530 58.200 -0.010 0.000 1.000 516 S CB 1.073 64.274 63.200 0.001 0.000 0.935 516 S HN 0.641 nan 8.310 nan 0.000 0.551 517 G N -0.397 108.431 108.800 0.046 0.000 2.553 517 G HA2 0.644 4.598 3.960 -0.010 0.000 0.278 517 G HA3 0.644 4.598 3.960 -0.010 0.000 0.278 517 G C 0.297 175.252 174.900 0.092 0.000 1.349 517 G CA -0.404 44.752 45.100 0.093 0.000 1.037 517 G HN 1.515 nan 8.290 nan 0.000 0.508 518 G N -2.022 106.842 108.800 0.107 0.000 2.333 518 G HA2 0.377 4.331 3.960 -0.010 0.000 0.288 518 G HA3 0.377 4.331 3.960 -0.010 0.000 0.288 518 G C -1.700 173.226 174.900 0.044 0.000 1.286 518 G CA -0.798 44.343 45.100 0.069 0.000 0.865 518 G HN 0.737 nan 8.290 nan 0.000 0.506 519 I N 1.401 121.962 120.570 -0.016 0.000 2.447 519 I HA 0.387 4.551 4.170 -0.010 0.000 0.287 519 I C -0.856 175.129 176.117 -0.221 0.000 1.023 519 I CA -0.889 60.353 61.300 -0.097 0.000 1.083 519 I CB 2.147 40.137 38.000 -0.016 0.000 1.245 519 I HN 0.364 nan 8.210 nan 0.000 0.434 520 N N 5.101 123.505 118.700 -0.493 0.000 2.479 520 N HA 0.276 5.010 4.740 -0.010 0.000 0.261 520 N C -0.264 174.959 175.510 -0.479 0.000 0.979 520 N CA -0.349 52.361 53.050 -0.567 0.000 0.930 520 N CB 1.085 38.959 38.487 -1.021 0.000 1.172 520 N HN 0.552 nan 8.380 nan 0.000 0.499 521 N N 1.224 119.802 118.700 -0.203 0.000 2.449 521 N HA -0.065 4.669 4.740 -0.010 0.000 0.191 521 N C -0.417 175.111 175.510 0.031 0.000 1.161 521 N CA -0.079 52.911 53.050 -0.100 0.000 0.863 521 N CB 0.310 38.789 38.487 -0.015 0.000 0.980 521 N HN 0.563 nan 8.380 nan 0.000 0.458 522 E N 1.057 121.304 120.200 0.079 0.000 2.480 522 E HA -0.093 4.251 4.350 -0.010 0.000 0.258 522 E C -0.882 175.882 176.600 0.273 0.000 0.984 522 E CA 0.176 56.706 56.400 0.216 0.000 0.930 522 E CB 0.196 29.992 29.700 0.161 0.000 0.936 522 E HN 0.169 nan 8.360 nan 0.000 0.466 523 Y N 2.872 123.289 120.300 0.195 0.000 2.465 523 Y HA 0.347 4.890 4.550 -0.012 0.000 0.331 523 Y C 0.674 176.719 175.900 0.242 0.000 1.102 523 Y CA 0.555 58.793 58.100 0.230 0.000 1.358 523 Y CB 0.847 39.407 38.460 0.167 0.000 1.213 523 Y HN 0.595 nan 8.280 nan 0.000 0.525 524 A N 2.223 125.205 122.820 0.269 0.000 2.599 524 A HA 0.859 5.173 4.320 -0.010 0.000 0.290 524 A C -0.708 176.720 177.584 -0.260 0.000 1.101 524 A CA -0.168 51.914 52.037 0.074 0.000 0.674 524 A CB 1.174 20.161 19.000 -0.022 0.000 1.277 524 A HN 0.803 nan 8.150 nan 0.000 0.419 525 G N -1.423 107.129 108.800 -0.414 0.000 2.730 525 G HA2 0.504 4.458 3.960 -0.010 0.000 0.289 525 G HA3 0.504 4.458 3.960 -0.010 0.000 0.289 525 G C -0.040 174.456 174.900 -0.674 0.000 1.341 525 G CA -0.315 44.442 45.100 -0.571 0.000 0.932 525 G HN 0.688 nan 8.290 nan 0.000 0.481 526 Q N -0.862 118.676 119.800 -0.438 0.000 2.297 526 Q HA -0.144 4.190 4.340 -0.010 0.000 0.208 526 Q C 2.683 178.576 176.000 -0.179 0.000 0.981 526 Q CA 1.647 57.353 55.803 -0.162 0.000 0.876 526 Q CB -0.203 28.549 28.738 0.022 0.000 0.921 526 Q HN 0.543 nan 8.270 nan 0.000 0.446 527 V N -1.565 118.224 119.914 -0.208 0.000 2.720 527 V HA -0.195 3.919 4.120 -0.010 0.000 0.256 527 V C 1.096 177.098 176.094 -0.153 0.000 1.082 527 V CA 1.770 63.949 62.300 -0.201 0.000 1.101 527 V CB -0.345 31.341 31.823 -0.228 0.000 0.693 527 V HN 0.145 nan 8.190 nan 0.000 0.479 528 D N 0.381 120.684 120.400 -0.162 0.000 2.347 528 D HA 0.041 4.675 4.640 -0.010 0.000 0.213 528 D C 2.132 178.299 176.300 -0.222 0.000 0.985 528 D CA 0.895 54.809 54.000 -0.143 0.000 0.879 528 D CB 0.413 41.159 40.800 -0.090 0.000 0.919 528 D HN 0.477 nan 8.370 nan 0.000 0.526 529 V N 1.198 120.953 119.914 -0.264 0.000 2.307 529 V HA -0.233 3.881 4.120 -0.010 0.000 0.245 529 V C 2.525 178.492 176.094 -0.211 0.000 1.045 529 V CA 1.364 63.477 62.300 -0.311 0.000 1.024 529 V CB -0.437 31.180 31.823 -0.345 0.000 0.651 529 V HN 0.202 nan 8.190 nan 0.000 0.449 530 M N 1.109 120.588 119.600 -0.202 0.000 2.073 530 M HA -0.133 4.341 4.480 -0.010 0.000 0.258 530 M C -0.281 175.894 176.300 -0.207 0.000 1.070 530 M CA 2.524 57.700 55.300 -0.208 0.000 1.103 530 M CB -1.157 31.311 32.600 -0.219 0.000 1.321 530 M HN 0.240 nan 8.290 nan 0.000 0.405 531 P HA -0.071 nan 4.420 nan 0.000 0.221 531 P C 1.177 178.296 177.300 -0.302 0.000 1.150 531 P CA 1.561 64.488 63.100 -0.288 0.000 0.800 531 P CB -0.383 31.160 31.700 -0.261 0.000 0.787 532 T N 0.834 115.288 114.554 -0.167 0.000 2.674 532 T HA -0.099 4.245 4.350 -0.010 0.000 0.265 532 T C 1.892 176.613 174.700 0.036 0.000 1.039 532 T CA 1.057 63.136 62.100 -0.035 0.000 1.150 532 T CB -0.563 68.264 68.868 -0.068 0.000 0.864 532 T HN -0.032 nan 8.240 nan 0.000 0.427 533 I N 1.076 121.624 120.570 -0.037 0.000 2.226 533 I HA -0.064 4.100 4.170 -0.010 0.000 0.245 533 I C 2.381 178.459 176.117 -0.063 0.000 1.100 533 I CA 1.200 62.470 61.300 -0.050 0.000 1.374 533 I CB -1.268 36.639 38.000 -0.155 0.000 1.057 533 I HN 0.268 nan 8.210 nan 0.000 0.413 534 L N -0.380 120.785 121.223 -0.097 0.000 2.046 534 L HA -0.249 4.085 4.340 -0.010 0.000 0.208 534 L C 2.622 179.583 176.870 0.152 0.000 1.077 534 L CA 1.495 56.314 54.840 -0.035 0.000 0.747 534 L CB -0.839 41.183 42.059 -0.062 0.000 0.896 534 L HN 0.328 nan 8.230 nan 0.000 0.432 535 H N -0.577 118.551 119.070 0.098 0.000 2.389 535 H HA -0.122 4.428 4.556 -0.010 0.000 0.299 535 H C 2.412 177.837 175.328 0.163 0.000 1.081 535 H CA 0.756 56.918 56.048 0.191 0.000 1.345 535 H CB 0.118 30.007 29.762 0.212 0.000 1.393 535 H HN 0.251 nan 8.280 nan 0.000 0.520 536 L N 0.299 121.664 121.223 0.236 0.000 2.079 536 L HA -0.180 4.154 4.340 -0.010 0.000 0.210 536 L C 2.737 179.635 176.870 0.047 0.000 1.081 536 L CA 0.824 55.748 54.840 0.140 0.000 0.752 536 L CB -0.319 41.814 42.059 0.123 0.000 0.896 536 L HN 0.322 nan 8.230 nan 0.000 0.433 537 A N -0.575 122.264 122.820 0.032 0.000 2.119 537 A HA 0.157 4.471 4.320 -0.010 0.000 0.217 537 A C 1.747 179.308 177.584 -0.038 0.000 1.153 537 A CA 0.958 52.996 52.037 0.001 0.000 0.692 537 A CB -0.483 18.505 19.000 -0.021 0.000 0.799 537 A HN 0.555 nan 8.150 nan 0.000 0.458 538 G N -1.223 107.541 108.800 -0.059 0.000 2.132 538 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.228 538 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.228 538 G C -0.033 174.893 174.900 0.042 0.000 1.000 538 G CA 0.166 45.121 45.100 -0.243 0.000 0.693 538 G HN 0.448 nan 8.290 nan 0.000 0.515 539 I N 1.078 121.752 120.570 0.172 0.000 2.331 539 I HA 0.268 4.432 4.170 -0.010 0.000 0.292 539 I C 0.316 176.626 176.117 0.321 0.000 0.998 539 I CA -0.801 60.628 61.300 0.215 0.000 1.267 539 I CB 1.249 39.353 38.000 0.173 0.000 1.386 539 I HN 0.121 nan 8.210 nan 0.000 0.476 540 D N 4.398 124.953 120.400 0.259 0.000 2.417 540 D HA 0.001 4.635 4.640 -0.010 0.000 0.250 540 D C 0.934 177.364 176.300 0.216 0.000 1.166 540 D CA 0.049 54.175 54.000 0.211 0.000 0.881 540 D CB 1.025 41.891 40.800 0.111 0.000 1.164 540 D HN 0.656 nan 8.370 nan 0.000 0.467 541 T N 0.173 114.879 114.554 0.253 0.000 3.092 541 T HA 0.031 4.375 4.350 -0.010 0.000 0.258 541 T C 1.517 176.249 174.700 0.053 0.000 1.031 541 T CA -0.095 62.156 62.100 0.252 0.000 0.925 541 T CB -0.170 68.865 68.868 0.278 0.000 1.036 541 T HN 0.543 nan 8.240 nan 0.000 0.544 542 K N 2.183 122.581 120.400 -0.003 0.000 2.160 542 K HA -0.168 4.146 4.320 -0.010 0.000 0.206 542 K C 1.333 177.889 176.600 -0.074 0.000 1.047 542 K CA 1.989 58.258 56.287 -0.030 0.000 0.930 542 K CB -0.612 31.871 32.500 -0.027 0.000 0.720 542 K HN 0.408 nan 8.250 nan 0.000 0.450 543 N N -0.825 117.749 118.700 -0.210 0.000 2.270 543 N HA 0.069 4.803 4.740 -0.010 0.000 0.198 543 N C -0.945 174.496 175.510 -0.114 0.000 1.117 543 N CA -0.380 52.576 53.050 -0.156 0.000 0.845 543 N CB 0.284 38.649 38.487 -0.204 0.000 0.980 543 N HN 0.099 nan 8.380 nan 0.000 0.486 544 Y N 0.986 121.362 120.300 0.127 0.000 2.320 544 Y HA 0.284 4.828 4.550 -0.011 0.000 0.334 544 Y C 0.138 176.082 175.900 0.073 0.000 1.055 544 Y CA -1.178 56.991 58.100 0.115 0.000 1.143 544 Y CB 0.772 39.245 38.460 0.023 0.000 1.193 544 Y HN -0.044 nan 8.280 nan 0.000 0.477 545 L N 5.684 127.093 121.223 0.311 0.000 2.363 545 L HA 0.398 4.732 4.340 -0.010 0.000 0.286 545 L C -1.022 175.875 176.870 0.046 0.000 1.106 545 L CA 0.295 55.198 54.840 0.104 0.000 0.859 545 L CB -0.341 41.807 42.059 0.148 0.000 1.223 545 L HN 0.697 nan 8.230 nan 0.000 0.446 546 M N 3.862 123.382 119.600 -0.132 0.000 2.501 546 M HA 0.276 4.751 4.480 -0.010 0.000 0.293 546 M C -0.538 175.576 176.300 -0.309 0.000 1.192 546 M CA -0.416 54.811 55.300 -0.121 0.000 0.886 546 M CB 2.375 34.944 32.600 -0.051 0.000 1.710 546 M HN 0.329 nan 8.290 nan 0.000 0.457 547 F N 0.014 119.974 119.950 0.017 0.000 2.656 547 F HA 0.277 4.798 4.527 -0.010 0.000 0.291 547 F C 1.672 177.458 175.800 -0.023 0.000 1.122 547 F CA -0.005 58.018 58.000 0.039 0.000 1.427 547 F CB 0.238 39.326 39.000 0.146 0.000 1.125 547 F HN 0.639 nan 8.300 nan 0.000 0.583 548 G N -0.130 108.710 108.800 0.066 0.000 2.580 548 G HA2 0.479 4.433 3.960 -0.010 0.000 0.278 548 G HA3 0.479 4.433 3.960 -0.010 0.000 0.278 548 G C -0.517 174.359 174.900 -0.040 0.000 1.212 548 G CA -0.071 45.022 45.100 -0.011 0.000 0.939 548 G HN 0.091 nan 8.290 nan 0.000 0.513 549 T N -2.090 112.451 114.554 -0.022 0.000 2.906 549 T HA 0.427 4.771 4.350 -0.010 0.000 0.295 549 T C -0.782 173.969 174.700 0.085 0.000 1.061 549 T CA -0.782 61.323 62.100 0.008 0.000 1.000 549 T CB 2.037 70.898 68.868 -0.011 0.000 1.103 549 T HN 0.430 nan 8.240 nan 0.000 0.486 550 D N 1.029 121.455 120.400 0.043 0.000 2.520 550 D HA -0.001 4.633 4.640 -0.010 0.000 0.243 550 D C 1.235 177.542 176.300 0.011 0.000 1.160 550 D CA -0.144 53.877 54.000 0.035 0.000 0.877 550 D CB 0.252 41.170 40.800 0.197 0.000 1.150 550 D HN 0.575 nan 8.370 nan 0.000 0.494 551 L N 3.294 124.366 121.223 -0.251 0.000 2.187 551 L HA -0.182 4.152 4.340 -0.010 0.000 0.213 551 L C 1.547 178.104 176.870 -0.523 0.000 1.100 551 L CA 0.797 55.260 54.840 -0.629 0.000 0.765 551 L CB -0.293 41.213 42.059 -0.921 0.000 0.904 551 L HN 0.442 nan 8.230 nan 0.000 0.437 552 F N -1.472 118.420 119.950 -0.097 0.000 2.727 552 F HA 0.137 4.661 4.527 -0.004 0.000 0.302 552 F C 1.575 177.368 175.800 -0.010 0.000 1.097 552 F CA -0.235 57.674 58.000 -0.153 0.000 1.330 552 F CB -0.064 38.618 39.000 -0.530 0.000 1.084 552 F HN -0.174 nan 8.300 nan 0.000 0.578 553 S N 0.665 116.482 115.700 0.195 0.000 2.565 553 S HA 0.100 4.564 4.470 -0.010 0.000 0.276 553 S C 1.543 176.240 174.600 0.161 0.000 1.326 553 S CA -0.668 57.644 58.200 0.188 0.000 1.045 553 S CB 0.673 63.989 63.200 0.194 0.000 0.918 553 S HN 0.031 nan 8.310 nan 0.000 0.505 554 K N 3.877 124.357 120.400 0.134 0.000 2.103 554 K HA -0.072 4.242 4.320 -0.010 0.000 0.207 554 K C 1.780 178.442 176.600 0.103 0.000 1.048 554 K CA 1.456 57.810 56.287 0.113 0.000 0.930 554 K CB -0.986 31.565 32.500 0.086 0.000 0.716 554 K HN 0.746 nan 8.250 nan 0.000 0.444 555 G N 1.242 110.096 108.800 0.090 0.000 3.181 555 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.219 555 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.219 555 G C 0.239 175.177 174.900 0.062 0.000 1.182 555 G CA -0.335 44.801 45.100 0.059 0.000 0.791 555 G HN 0.392 nan 8.290 nan 0.000 0.537 556 H N 1.018 120.101 119.070 0.022 0.000 3.140 556 H HA -0.062 4.489 4.556 -0.008 0.000 0.316 556 H C -0.317 175.006 175.328 -0.007 0.000 0.986 556 H CA 0.173 56.223 56.048 0.004 0.000 1.397 556 H CB 0.472 30.236 29.762 0.003 0.000 1.377 556 H HN 0.096 nan 8.280 nan 0.000 0.585 557 N N 4.515 122.835 118.700 -0.633 0.000 2.399 557 N HA -0.046 4.689 4.740 -0.010 0.000 0.259 557 N C -0.116 175.021 175.510 -0.622 0.000 1.160 557 N CA 0.100 52.863 53.050 -0.478 0.000 0.946 557 N CB 0.413 38.714 38.487 -0.310 0.000 1.156 557 N HN 0.642 nan 8.380 nan 0.000 0.489 558 Q N 2.753 122.372 119.800 -0.301 0.000 2.938 558 Q HA 0.247 4.581 4.340 -0.010 0.000 0.343 558 Q C -1.103 174.828 176.000 -0.114 0.000 1.185 558 Q CA -0.239 55.498 55.803 -0.110 0.000 0.939 558 Q CB 0.143 28.900 28.738 0.032 0.000 1.480 558 Q HN 0.334 nan 8.270 nan 0.000 0.442 559 V N 0.737 120.553 119.914 -0.164 0.000 2.638 559 V HA 0.383 4.498 4.120 -0.010 0.000 0.306 559 V C -0.555 175.438 176.094 -0.168 0.000 1.052 559 V CA -0.793 61.401 62.300 -0.177 0.000 0.885 559 V CB 2.239 33.920 31.823 -0.238 0.000 0.999 559 V HN -0.019 nan 8.190 nan 0.000 0.424 560 V N 6.198 125.990 119.914 -0.204 0.000 2.340 560 V HA 0.354 4.468 4.120 -0.010 0.000 0.277 560 V C -2.572 173.234 176.094 -0.480 0.000 1.017 560 V CA -1.877 60.264 62.300 -0.266 0.000 0.820 560 V CB 1.584 33.247 31.823 -0.267 0.000 1.028 560 V HN 0.705 nan 8.190 nan 0.000 0.436 561 P HA 0.251 nan 4.420 nan 0.000 0.268 561 P C -0.800 176.363 177.300 -0.230 0.000 1.204 561 P CA 0.155 63.081 63.100 -0.291 0.000 0.768 561 P CB 0.313 31.863 31.700 -0.250 0.000 0.842 562 F N 1.533 121.495 119.950 0.020 0.000 2.483 562 F HA 0.459 4.980 4.527 -0.010 0.000 0.329 562 F C 1.791 177.580 175.800 -0.020 0.000 1.064 562 F CA -1.100 56.904 58.000 0.007 0.000 0.986 562 F CB 0.746 39.742 39.000 -0.006 0.000 1.218 562 F HN 0.161 nan 8.300 nan 0.000 0.484 563 R N 1.788 122.425 120.500 0.228 0.000 2.152 563 R HA -0.151 4.183 4.340 -0.010 0.000 0.232 563 R C 1.405 177.749 176.300 0.072 0.000 1.117 563 R CA 1.793 57.955 56.100 0.102 0.000 0.981 563 R CB -0.615 29.772 30.300 0.145 0.000 0.870 563 R HN 0.680 nan 8.270 nan 0.000 0.451 564 N N -0.843 117.931 118.700 0.124 0.000 2.461 564 N HA 0.079 4.813 4.740 -0.010 0.000 0.188 564 N C 0.902 176.467 175.510 0.092 0.000 1.134 564 N CA 0.916 54.022 53.050 0.094 0.000 0.878 564 N CB 0.211 38.756 38.487 0.097 0.000 0.972 564 N HN 0.326 nan 8.380 nan 0.000 0.456 565 G N -0.512 108.351 108.800 0.106 0.000 2.217 565 G HA2 -0.263 3.691 3.960 -0.010 0.000 0.246 565 G HA3 -0.263 3.691 3.960 -0.010 0.000 0.246 565 G C -0.376 174.679 174.900 0.259 0.000 0.990 565 G CA 0.185 45.362 45.100 0.128 0.000 0.627 565 G HN 0.469 nan 8.290 nan 0.000 0.522 566 D N 0.364 120.911 120.400 0.245 0.000 2.362 566 D HA 0.574 5.208 4.640 -0.010 0.000 0.238 566 D C 0.570 177.049 176.300 0.298 0.000 1.212 566 D CA 1.167 55.336 54.000 0.282 0.000 0.902 566 D CB 0.386 41.388 40.800 0.337 0.000 1.180 566 D HN 0.715 nan 8.370 nan 0.000 0.445 567 F N -1.433 118.526 119.950 0.016 0.000 2.741 567 F HA 0.640 5.161 4.527 -0.011 0.000 0.313 567 F C -1.705 173.879 175.800 -0.361 0.000 1.153 567 F CA -1.210 56.485 58.000 -0.507 0.000 0.931 567 F CB 1.146 39.945 39.000 -0.334 0.000 1.335 567 F HN 0.225 nan 8.300 nan 0.000 0.460 568 I N 1.404 121.756 120.570 -0.364 0.000 2.769 568 I HA 0.702 4.866 4.170 -0.010 0.000 0.298 568 I C -0.869 175.127 176.117 -0.202 0.000 1.128 568 I CA -0.356 60.788 61.300 -0.260 0.000 1.031 568 I CB 2.502 40.349 38.000 -0.256 0.000 1.235 568 I HN 1.086 nan 8.210 nan 0.000 0.423 569 T N 1.556 115.882 114.554 -0.381 0.000 2.773 569 T HA 0.353 4.697 4.350 -0.010 0.000 0.278 569 T C 0.786 175.019 174.700 -0.778 0.000 1.011 569 T CA -0.633 61.183 62.100 -0.473 0.000 1.014 569 T CB 1.623 70.139 68.868 -0.585 0.000 1.293 569 T HN 0.682 nan 8.240 nan 0.000 0.554 570 K N -0.064 119.918 120.400 -0.696 0.000 2.063 570 K HA -0.163 4.151 4.320 -0.010 0.000 0.208 570 K C 1.095 177.344 176.600 -0.584 0.000 1.048 570 K CA 2.120 57.898 56.287 -0.849 0.000 0.928 570 K CB -0.224 32.102 32.500 -0.290 0.000 0.713 570 K HN 0.570 nan 8.250 nan 0.000 0.442 571 D N -1.273 118.913 120.400 -0.358 0.000 2.338 571 D HA 0.025 4.659 4.640 -0.010 0.000 0.208 571 D C 0.096 176.412 176.300 0.026 0.000 0.997 571 D CA 0.561 54.505 54.000 -0.095 0.000 0.880 571 D CB 0.393 41.231 40.800 0.064 0.000 0.980 571 D HN 0.277 nan 8.370 nan 0.000 0.509 572 Y N -0.311 119.950 120.300 -0.064 0.000 2.655 572 Y HA 0.527 5.072 4.550 -0.009 0.000 0.336 572 Y C -1.035 174.852 175.900 -0.021 0.000 1.154 572 Y CA -1.588 56.507 58.100 -0.009 0.000 1.055 572 Y CB 0.973 39.437 38.460 0.006 0.000 1.295 572 Y HN -0.342 nan 8.280 nan 0.000 0.465 573 K N 0.460 121.004 120.400 0.241 0.000 2.385 573 K HA 0.605 4.919 4.320 -0.010 0.000 0.248 573 K C -2.301 174.419 176.600 0.200 0.000 0.955 573 K CA -1.004 55.354 56.287 0.119 0.000 0.816 573 K CB 2.716 35.303 32.500 0.145 0.000 1.250 573 K HN 0.771 nan 8.250 nan 0.000 0.434 574 Y N 1.542 121.700 120.300 -0.237 0.000 2.376 574 Y HA 0.413 4.957 4.550 -0.010 0.000 0.326 574 Y C -1.724 174.158 175.900 -0.030 0.000 0.970 574 Y CA -0.963 57.002 58.100 -0.225 0.000 1.248 574 Y CB 1.267 39.308 38.460 -0.698 0.000 1.117 574 Y HN 0.410 nan 8.280 nan 0.000 0.476 575 V N 5.931 125.763 119.914 -0.137 0.000 2.443 575 V HA 0.239 4.353 4.120 -0.010 0.000 0.293 575 V C 0.009 176.019 176.094 -0.140 0.000 1.021 575 V CA -1.273 60.989 62.300 -0.063 0.000 0.848 575 V CB 1.425 33.314 31.823 0.110 0.000 0.998 575 V HN 0.808 nan 8.190 nan 0.000 0.424 576 N N 3.775 122.357 118.700 -0.196 0.000 2.714 576 N HA -0.216 4.518 4.740 -0.010 0.000 0.252 576 N C 1.123 176.512 175.510 -0.201 0.000 1.014 576 N CA 1.923 54.881 53.050 -0.153 0.000 0.735 576 N CB -0.959 37.498 38.487 -0.050 0.000 0.924 576 N HN 1.692 nan 8.380 nan 0.000 0.540 577 G N -1.528 106.998 108.800 -0.456 0.000 2.179 577 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.260 577 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.260 577 G C -0.008 174.837 174.900 -0.092 0.000 0.977 577 G CA 0.798 45.751 45.100 -0.245 0.000 0.641 577 G HN 0.644 nan 8.290 nan 0.000 0.533 578 K N -0.292 119.988 120.400 -0.200 0.000 2.267 578 K HA 0.742 5.056 4.320 -0.010 0.000 0.246 578 K C -0.229 176.232 176.600 -0.231 0.000 0.954 578 K CA -0.949 55.213 56.287 -0.208 0.000 0.824 578 K CB 2.006 34.325 32.500 -0.302 0.000 1.167 578 K HN 0.168 nan 8.250 nan 0.000 0.431 579 I N 2.602 122.946 120.570 -0.378 0.000 2.354 579 I HA 0.314 4.479 4.170 -0.010 0.000 0.292 579 I C -1.034 174.794 176.117 -0.482 0.000 0.989 579 I CA -0.812 60.316 61.300 -0.287 0.000 1.188 579 I CB 0.631 38.378 38.000 -0.422 0.000 1.342 579 I HN 0.433 nan 8.210 nan 0.000 0.457 580 Y N 3.287 123.604 120.300 0.029 0.000 2.409 580 Y HA 0.342 4.885 4.550 -0.010 0.000 0.343 580 Y C 0.525 176.476 175.900 0.084 0.000 0.973 580 Y CA -0.890 57.232 58.100 0.037 0.000 1.064 580 Y CB 2.038 40.523 38.460 0.043 0.000 1.207 580 Y HN 0.501 nan 8.280 nan 0.000 0.452 581 S N 1.766 117.591 115.700 0.208 0.000 2.531 581 S HA 0.050 4.514 4.470 -0.010 0.000 0.279 581 S C 0.823 175.527 174.600 0.175 0.000 1.305 581 S CA -0.529 57.774 58.200 0.173 0.000 1.058 581 S CB 0.321 63.588 63.200 0.111 0.000 0.899 581 S HN 0.750 nan 8.310 nan 0.000 0.493 582 N N 4.056 122.848 118.700 0.153 0.000 2.381 582 N HA -0.055 4.679 4.740 -0.010 0.000 0.182 582 N C 1.480 177.073 175.510 0.139 0.000 1.025 582 N CA 0.779 53.919 53.050 0.150 0.000 0.888 582 N CB -0.227 38.341 38.487 0.135 0.000 0.965 582 N HN 0.691 nan 8.380 nan 0.000 0.438 583 K N 0.647 121.117 120.400 0.116 0.000 2.063 583 K HA -0.117 4.197 4.320 -0.010 0.000 0.208 583 K C 0.381 177.035 176.600 0.090 0.000 1.048 583 K CA 1.684 58.030 56.287 0.099 0.000 0.928 583 K CB 0.160 32.709 32.500 0.082 0.000 0.713 583 K HN 0.344 nan 8.250 nan 0.000 0.442 584 N N -2.143 116.612 118.700 0.091 0.000 2.036 584 N HA 0.023 4.757 4.740 -0.010 0.000 0.228 584 N C -0.599 174.959 175.510 0.080 0.000 1.368 584 N CA -0.205 52.892 53.050 0.077 0.000 0.846 584 N CB 0.165 38.692 38.487 0.067 0.000 1.145 584 N HN -0.042 nan 8.380 nan 0.000 0.502 585 N N 0.810 119.571 118.700 0.101 0.000 2.693 585 N HA -0.155 4.579 4.740 -0.010 0.000 0.249 585 N C -1.065 174.554 175.510 0.181 0.000 1.119 585 N CA 0.955 54.067 53.050 0.102 0.000 0.717 585 N CB -0.697 37.784 38.487 -0.010 0.000 1.071 585 N HN 0.513 nan 8.380 nan 0.000 0.555 586 E N 0.407 120.713 120.200 0.177 0.000 2.331 586 E HA 0.158 4.502 4.350 -0.010 0.000 0.272 586 E C 0.657 177.378 176.600 0.201 0.000 1.036 586 E CA -0.798 55.706 56.400 0.173 0.000 0.864 586 E CB 0.955 30.709 29.700 0.090 0.000 1.035 586 E HN 0.178 nan 8.360 nan 0.000 0.408 587 L N 3.110 124.416 121.223 0.139 0.000 2.540 587 L HA 0.000 4.334 4.340 -0.010 0.000 0.276 587 L C -0.110 176.688 176.870 -0.121 0.000 1.212 587 L CA 0.709 55.480 54.840 -0.116 0.000 0.893 587 L CB 0.036 42.014 42.059 -0.135 0.000 1.138 587 L HN 0.420 nan 8.230 nan 0.000 0.491 588 I N 5.072 125.519 120.570 -0.206 0.000 2.325 588 I HA 0.108 4.272 4.170 -0.010 0.000 0.291 588 I C 1.134 177.120 176.117 -0.217 0.000 1.019 588 I CA -0.137 61.053 61.300 -0.184 0.000 1.302 588 I CB 1.261 39.133 38.000 -0.213 0.000 1.401 588 I HN 0.685 nan 8.210 nan 0.000 0.485 589 T N 2.706 117.164 114.554 -0.160 0.000 3.010 589 T HA -0.036 4.308 4.350 -0.010 0.000 0.252 589 T C 0.815 175.423 174.700 -0.154 0.000 1.047 589 T CA 0.850 62.862 62.100 -0.145 0.000 1.140 589 T CB 0.117 68.926 68.868 -0.098 0.000 0.885 589 T HN 0.653 nan 8.240 nan 0.000 0.464 590 T N 2.330 116.794 114.554 -0.150 0.000 2.770 590 T HA 0.310 4.654 4.350 -0.010 0.000 0.283 590 T C -0.431 174.148 174.700 -0.201 0.000 0.988 590 T CA -0.770 61.241 62.100 -0.148 0.000 0.957 590 T CB 0.819 69.629 68.868 -0.098 0.000 0.930 590 T HN 0.151 nan 8.240 nan 0.000 0.443 591 Q N 4.901 124.559 119.800 -0.237 0.000 2.308 591 Q HA 0.096 4.431 4.340 -0.010 0.000 0.313 591 Q C -1.938 173.931 176.000 -0.218 0.000 1.075 591 Q CA -0.892 54.718 55.803 -0.321 0.000 0.995 591 Q CB 0.075 28.660 28.738 -0.254 0.000 1.107 591 Q HN 0.563 nan 8.270 nan 0.000 0.380 592 P HA -0.107 nan 4.420 nan 0.000 0.266 592 P C 0.039 177.333 177.300 -0.010 0.000 1.193 592 P CA 0.233 63.245 63.100 -0.147 0.000 0.770 592 P CB 0.614 32.145 31.700 -0.282 0.000 0.836 593 A N 3.147 125.980 122.820 0.021 0.000 1.948 593 A HA -0.224 4.090 4.320 -0.010 0.000 0.220 593 A C 1.525 179.148 177.584 0.064 0.000 1.177 593 A CA 2.214 54.272 52.037 0.035 0.000 0.636 593 A CB -1.044 17.973 19.000 0.028 0.000 0.815 593 A HN 0.687 nan 8.150 nan 0.000 0.449 594 D N -2.124 118.341 120.400 0.108 0.000 2.339 594 D HA 0.001 4.635 4.640 -0.010 0.000 0.217 594 D C 1.263 177.652 176.300 0.147 0.000 1.050 594 D CA -0.116 53.949 54.000 0.109 0.000 0.856 594 D CB -0.626 40.245 40.800 0.118 0.000 0.922 594 D HN 0.358 nan 8.370 nan 0.000 0.518 595 F N 2.161 122.126 119.950 0.025 0.000 2.069 595 F HA -0.177 4.344 4.527 -0.010 0.000 0.298 595 F C 2.019 177.808 175.800 -0.017 0.000 1.113 595 F CA 1.612 59.624 58.000 0.020 0.000 1.214 595 F CB 0.057 38.961 39.000 -0.161 0.000 0.978 595 F HN -0.179 nan 8.300 nan 0.000 0.474 596 E N 0.600 120.735 120.200 -0.108 0.000 2.110 596 E HA -0.252 4.092 4.350 -0.010 0.000 0.193 596 E C 2.199 178.648 176.600 -0.251 0.000 0.988 596 E CA 1.281 57.543 56.400 -0.230 0.000 0.804 596 E CB -0.519 29.151 29.700 -0.049 0.000 0.745 596 E HN 0.512 nan 8.360 nan 0.000 0.458 597 K N 0.780 121.082 120.400 -0.163 0.000 2.026 597 K HA -0.140 4.174 4.320 -0.010 0.000 0.208 597 K C 1.782 178.236 176.600 -0.243 0.000 1.048 597 K CA 1.365 57.559 56.287 -0.154 0.000 0.929 597 K CB 0.059 32.504 32.500 -0.093 0.000 0.713 597 K HN -0.040 nan 8.250 nan 0.000 0.439 598 N N 1.208 119.733 118.700 -0.291 0.000 2.142 598 N HA -0.170 4.564 4.740 -0.010 0.000 0.186 598 N C 1.623 176.645 175.510 -0.812 0.000 1.023 598 N CA 1.139 53.904 53.050 -0.476 0.000 0.852 598 N CB -0.199 38.085 38.487 -0.339 0.000 0.998 598 N HN 0.283 nan 8.380 nan 0.000 0.424 599 K N 1.484 121.390 120.400 -0.823 0.000 2.057 599 K HA -0.131 4.183 4.320 -0.010 0.000 0.207 599 K C 1.957 178.283 176.600 -0.457 0.000 1.049 599 K CA 1.227 57.065 56.287 -0.748 0.000 0.931 599 K CB 0.033 32.020 32.500 -0.855 0.000 0.714 599 K HN 0.050 nan 8.250 nan 0.000 0.440 600 K N 0.751 120.938 120.400 -0.355 0.000 2.057 600 K HA -0.217 4.097 4.320 -0.010 0.000 0.207 600 K C 2.274 178.764 176.600 -0.183 0.000 1.049 600 K CA 1.522 57.681 56.287 -0.214 0.000 0.931 600 K CB -0.073 32.337 32.500 -0.150 0.000 0.714 600 K HN 0.221 nan 8.250 nan 0.000 0.440 601 Q N 0.612 120.281 119.800 -0.218 0.000 2.061 601 Q HA -0.155 4.179 4.340 -0.010 0.000 0.204 601 Q C 2.015 177.910 176.000 -0.175 0.000 0.984 601 Q CA 1.911 57.634 55.803 -0.134 0.000 0.846 601 Q CB -0.010 28.616 28.738 -0.186 0.000 0.902 601 Q HN 0.242 nan 8.270 nan 0.000 0.421 602 V N 1.385 121.083 119.914 -0.360 0.000 2.255 602 V HA -0.287 3.828 4.120 -0.010 0.000 0.247 602 V C 2.114 178.058 176.094 -0.250 0.000 1.051 602 V CA 2.361 64.450 62.300 -0.353 0.000 1.018 602 V CB -0.636 30.892 31.823 -0.491 0.000 0.641 602 V HN 0.423 nan 8.190 nan 0.000 0.445 603 E N -0.181 119.897 120.200 -0.203 0.000 2.051 603 E HA -0.236 4.108 4.350 -0.010 0.000 0.192 603 E C 2.330 178.823 176.600 -0.179 0.000 0.991 603 E CA 1.296 57.602 56.400 -0.156 0.000 0.799 603 E CB -0.188 29.442 29.700 -0.117 0.000 0.748 603 E HN 0.542 nan 8.360 nan 0.000 0.449 604 K N 0.577 120.876 120.400 -0.167 0.000 2.097 604 K HA -0.136 4.179 4.320 -0.010 0.000 0.205 604 K C 1.717 178.166 176.600 -0.252 0.000 1.050 604 K CA 1.227 57.375 56.287 -0.231 0.000 0.938 604 K CB -0.010 32.350 32.500 -0.234 0.000 0.718 604 K HN 0.049 nan 8.250 nan 0.000 0.442 605 D N 1.209 121.545 120.400 -0.107 0.000 2.104 605 D HA -0.155 4.479 4.640 -0.010 0.000 0.194 605 D C 1.907 177.926 176.300 -0.469 0.000 0.994 605 D CA 1.069 54.994 54.000 -0.126 0.000 0.830 605 D CB -0.232 40.523 40.800 -0.075 0.000 0.959 605 D HN 0.091 nan 8.370 nan 0.000 0.452 606 L N 0.576 121.519 121.223 -0.467 0.000 2.046 606 L HA -0.146 4.188 4.340 -0.010 0.000 0.208 606 L C 2.351 179.050 176.870 -0.285 0.000 1.077 606 L CA 1.170 55.731 54.840 -0.466 0.000 0.747 606 L CB -0.377 41.453 42.059 -0.381 0.000 0.896 606 L HN 0.042 nan 8.230 nan 0.000 0.432 607 E N -0.359 119.703 120.200 -0.230 0.000 2.047 607 E HA -0.206 4.138 4.350 -0.010 0.000 0.191 607 E C 2.375 178.887 176.600 -0.146 0.000 0.987 607 E CA 1.148 57.448 56.400 -0.166 0.000 0.799 607 E CB -0.045 29.557 29.700 -0.164 0.000 0.752 607 E HN 0.382 nan 8.360 nan 0.000 0.449 608 M N 0.337 119.831 119.600 -0.176 0.000 2.117 608 M HA -0.139 4.335 4.480 -0.010 0.000 0.262 608 M C 2.597 178.941 176.300 0.073 0.000 1.065 608 M CA 1.072 56.344 55.300 -0.046 0.000 1.114 608 M CB -0.838 31.772 32.600 0.017 0.000 1.361 608 M HN 0.067 nan 8.290 nan 0.000 0.408 609 S N 0.620 116.228 115.700 -0.153 0.000 2.348 609 S HA -0.175 4.289 4.470 -0.010 0.000 0.221 609 S C 1.433 176.066 174.600 0.055 0.000 1.033 609 S CA 1.726 59.876 58.200 -0.083 0.000 1.010 609 S CB -0.227 62.798 63.200 -0.292 0.000 0.891 609 S HN 0.358 nan 8.310 nan 0.000 0.442 610 D N 1.484 121.875 120.400 -0.015 0.000 2.158 610 D HA -0.079 4.555 4.640 -0.010 0.000 0.197 610 D C 1.847 178.163 176.300 0.026 0.000 0.995 610 D CA 0.926 54.933 54.000 0.012 0.000 0.846 610 D CB -0.696 40.087 40.800 -0.030 0.000 0.941 610 D HN 0.393 nan 8.370 nan 0.000 0.456 611 N N 0.055 118.760 118.700 0.009 0.000 2.166 611 N HA -0.102 4.632 4.740 -0.010 0.000 0.186 611 N C 1.985 177.511 175.510 0.027 0.000 1.019 611 N CA 0.388 53.443 53.050 0.009 0.000 0.856 611 N CB -0.377 38.100 38.487 -0.015 0.000 0.993 611 N HN 0.107 nan 8.380 nan 0.000 0.426 612 V N 0.984 120.925 119.914 0.045 0.000 2.295 612 V HA -0.189 3.925 4.120 -0.010 0.000 0.246 612 V C 2.251 178.384 176.094 0.064 0.000 1.049 612 V CA 1.242 63.547 62.300 0.008 0.000 1.024 612 V CB -0.487 31.346 31.823 0.018 0.000 0.648 612 V HN 0.132 nan 8.190 nan 0.000 0.447 613 L N 0.191 121.498 121.223 0.140 0.000 2.027 613 L HA -0.116 4.218 4.340 -0.010 0.000 0.206 613 L C 2.117 179.044 176.870 0.094 0.000 1.074 613 L CA 2.097 57.037 54.840 0.168 0.000 0.745 613 L CB -1.082 41.096 42.059 0.198 0.000 0.898 613 L HN 0.360 nan 8.230 nan 0.000 0.433 614 N N -1.184 117.556 118.700 0.067 0.000 2.270 614 N HA -0.099 4.635 4.740 -0.010 0.000 0.181 614 N C 1.650 177.191 175.510 0.052 0.000 1.016 614 N CA 0.919 53.998 53.050 0.048 0.000 0.870 614 N CB -0.218 38.287 38.487 0.031 0.000 0.979 614 N HN 0.381 nan 8.380 nan 0.000 0.431 615 G N -0.150 108.685 108.800 0.058 0.000 3.042 615 G HA2 -0.099 3.855 3.960 -0.010 0.000 0.212 615 G HA3 -0.099 3.855 3.960 -0.010 0.000 0.212 615 G C -0.040 174.928 174.900 0.113 0.000 1.166 615 G CA -0.128 45.026 45.100 0.090 0.000 0.767 615 G HN 0.215 nan 8.290 nan 0.000 0.546 616 D N -0.411 120.019 120.400 0.051 0.000 2.740 616 D HA -0.175 4.459 4.640 -0.010 0.000 0.231 616 D C 1.430 177.705 176.300 -0.041 0.000 1.194 616 D CA 0.232 54.226 54.000 -0.009 0.000 0.673 616 D CB -1.223 39.559 40.800 -0.031 0.000 0.995 616 D HN 0.342 nan 8.370 nan 0.000 0.411 617 L N -0.440 120.771 121.223 -0.019 0.000 2.376 617 L HA -0.052 4.282 4.340 -0.010 0.000 0.219 617 L C 2.065 178.907 176.870 -0.048 0.000 1.133 617 L CA 0.318 55.186 54.840 0.047 0.000 0.816 617 L CB -0.305 41.737 42.059 -0.027 0.000 0.933 617 L HN 0.162 nan 8.230 nan 0.000 0.449 618 F N 0.269 120.203 119.950 -0.027 0.000 2.451 618 F HA -0.093 4.428 4.527 -0.010 0.000 0.299 618 F C 2.476 178.226 175.800 -0.084 0.000 1.101 618 F CA 0.754 58.755 58.000 0.002 0.000 1.436 618 F CB -0.504 38.468 39.000 -0.047 0.000 1.074 618 F HN -0.050 nan 8.300 nan 0.000 0.553 619 R N -0.790 119.605 120.500 -0.176 0.000 2.170 619 R HA -0.188 4.146 4.340 -0.010 0.000 0.242 619 R C 1.130 177.176 176.300 -0.424 0.000 1.145 619 R CA 1.391 57.225 56.100 -0.444 0.000 0.984 619 R CB -0.456 29.303 30.300 -0.903 0.000 0.869 619 R HN 0.261 nan 8.270 nan 0.000 0.455 620 F N -2.228 117.810 119.950 0.147 0.000 2.695 620 F HA 0.119 4.639 4.527 -0.010 0.000 0.303 620 F C 0.254 176.185 175.800 0.218 0.000 1.091 620 F CA -0.661 57.418 58.000 0.132 0.000 1.300 620 F CB 0.075 39.117 39.000 0.069 0.000 1.071 620 F HN -0.102 nan 8.300 nan 0.000 0.578 621 Y N 3.174 123.596 120.300 0.203 0.000 2.454 621 Y HA 0.350 4.893 4.550 -0.011 0.000 0.345 621 Y C 0.104 176.110 175.900 0.177 0.000 0.970 621 Y CA -1.902 56.316 58.100 0.197 0.000 1.204 621 Y CB 0.040 38.655 38.460 0.258 0.000 1.122 621 Y HN -0.050 nan 8.280 nan 0.000 0.514 622 K N 5.153 125.692 120.400 0.230 0.000 2.150 622 K HA 0.088 4.402 4.320 -0.010 0.000 0.261 622 K C -0.210 176.284 176.600 -0.175 0.000 1.127 622 K CA -0.313 55.996 56.287 0.036 0.000 0.989 622 K CB 0.002 32.559 32.500 0.094 0.000 1.475 622 K HN 0.430 nan 8.250 nan 0.000 0.391 623 N N 3.684 122.106 118.700 -0.463 0.000 2.408 623 N HA 0.097 4.831 4.740 -0.010 0.000 0.257 623 N C -1.576 173.821 175.510 -0.189 0.000 1.064 623 N CA -2.166 50.506 53.050 -0.631 0.000 0.952 623 N CB 1.190 39.192 38.487 -0.807 0.000 1.093 623 N HN 0.213 nan 8.380 nan 0.000 0.490 624 P HA -0.014 nan 4.420 nan 0.000 0.225 624 P C -0.273 177.010 177.300 -0.027 0.000 1.148 624 P CA 0.959 64.032 63.100 -0.046 0.000 0.779 624 P CB 0.524 32.208 31.700 -0.027 0.000 0.780 625 D N -1.437 118.941 120.400 -0.037 0.000 2.388 625 D HA 0.180 4.814 4.640 -0.010 0.000 0.221 625 D C -0.515 175.933 176.300 0.246 0.000 1.133 625 D CA 0.023 54.042 54.000 0.030 0.000 0.831 625 D CB -0.140 40.575 40.800 -0.140 0.000 0.962 625 D HN 0.145 nan 8.370 nan 0.000 0.502 626 F N 0.882 120.841 119.950 0.015 0.000 2.588 626 F HA 0.290 4.810 4.527 -0.011 0.000 0.318 626 F C -0.814 174.981 175.800 -0.008 0.000 1.155 626 F CA -0.959 57.069 58.000 0.046 0.000 0.967 626 F CB 1.377 40.414 39.000 0.062 0.000 1.236 626 F HN -0.460 nan 8.300 nan 0.000 0.455 627 K N 5.429 125.479 120.400 -0.583 0.000 2.262 627 K HA 0.191 4.505 4.320 -0.010 0.000 0.282 627 K C -0.292 176.082 176.600 -0.375 0.000 1.066 627 K CA -0.717 55.360 56.287 -0.350 0.000 0.901 627 K CB 1.119 33.455 32.500 -0.273 0.000 1.089 627 K HN 0.522 nan 8.250 nan 0.000 0.476 628 K N 2.694 123.090 120.400 -0.007 0.000 2.504 628 K HA -0.067 4.247 4.320 -0.010 0.000 0.278 628 K C -0.367 176.290 176.600 0.096 0.000 1.025 628 K CA -0.072 56.307 56.287 0.154 0.000 1.093 628 K CB 0.388 32.961 32.500 0.123 0.000 0.873 628 K HN 0.267 nan 8.250 nan 0.000 0.483 629 V N 4.835 124.871 119.914 0.202 0.000 2.555 629 V HA -0.034 4.080 4.120 -0.010 0.000 0.286 629 V C 0.478 176.649 176.094 0.127 0.000 1.044 629 V CA -0.377 62.022 62.300 0.165 0.000 1.026 629 V CB 0.976 32.911 31.823 0.186 0.000 0.981 629 V HN 0.755 nan 8.190 nan 0.000 0.480 630 N N 7.361 126.151 118.700 0.149 0.000 2.500 630 N HA 0.305 5.039 4.740 -0.010 0.000 0.236 630 N C -1.771 173.829 175.510 0.151 0.000 1.022 630 N CA -2.177 50.933 53.050 0.100 0.000 0.935 630 N CB 1.897 40.422 38.487 0.063 0.000 1.147 630 N HN 0.241 nan 8.380 nan 0.000 0.512 631 P HA -0.085 nan 4.420 nan 0.000 0.222 631 P C 1.124 178.474 177.300 0.084 0.000 1.147 631 P CA 0.915 63.978 63.100 -0.061 0.000 0.790 631 P CB 0.120 31.481 31.700 -0.565 0.000 0.780 632 S N -0.442 115.281 115.700 0.038 0.000 2.507 632 S HA -0.056 4.408 4.470 -0.010 0.000 0.235 632 S C 1.560 176.158 174.600 -0.003 0.000 0.988 632 S CA 0.671 58.883 58.200 0.020 0.000 0.944 632 S CB -0.874 62.331 63.200 0.008 0.000 0.762 632 S HN 0.172 nan 8.310 nan 0.000 0.526 633 K N 0.111 120.508 120.400 -0.006 0.000 2.487 633 K HA 0.161 4.475 4.320 -0.010 0.000 0.192 633 K C -0.849 175.499 176.600 -0.419 0.000 1.027 633 K CA 0.183 56.348 56.287 -0.203 0.000 1.054 633 K CB 0.030 32.362 32.500 -0.281 0.000 0.824 633 K HN 0.514 nan 8.250 nan 0.000 0.510 634 Y N 0.861 121.100 120.300 -0.101 0.000 2.364 634 Y HA 0.344 4.888 4.550 -0.010 0.000 0.340 634 Y C -0.185 175.506 175.900 -0.347 0.000 0.975 634 Y CA -0.924 57.073 58.100 -0.172 0.000 1.089 634 Y CB 1.735 40.124 38.460 -0.118 0.000 1.192 634 Y HN -0.250 nan 8.280 nan 0.000 0.454 635 K N 2.341 122.555 120.400 -0.310 0.000 2.523 635 K HA 0.512 4.826 4.320 -0.010 0.000 0.257 635 K C -2.310 174.107 176.600 -0.305 0.000 0.932 635 K CA -0.827 55.239 56.287 -0.368 0.000 0.812 635 K CB 1.379 33.798 32.500 -0.134 0.000 1.326 635 K HN 0.556 nan 8.250 nan 0.000 0.433 636 Y N 2.164 122.553 120.300 0.148 0.000 2.388 636 Y HA 0.287 4.831 4.550 -0.010 0.000 0.328 636 Y C -0.017 175.948 175.900 0.107 0.000 0.963 636 Y CA -1.065 57.122 58.100 0.145 0.000 1.240 636 Y CB 1.191 39.788 38.460 0.229 0.000 1.118 636 Y HN 0.375 nan 8.280 nan 0.000 0.484 637 E N 1.536 121.867 120.200 0.218 0.000 2.366 637 E HA 0.141 4.485 4.350 -0.010 0.000 0.266 637 E C -0.108 176.562 176.600 0.118 0.000 1.051 637 E CA -0.267 56.207 56.400 0.124 0.000 0.884 637 E CB 0.897 30.639 29.700 0.071 0.000 1.006 637 E HN 0.480 nan 8.360 nan 0.000 0.417 638 T N 1.759 116.327 114.554 0.022 0.000 2.908 638 T HA 0.162 4.506 4.350 -0.010 0.000 0.301 638 T C 0.665 175.167 174.700 -0.330 0.000 1.019 638 T CA 0.173 62.226 62.100 -0.078 0.000 1.152 638 T CB 0.489 69.327 68.868 -0.050 0.000 0.966 638 T HN 0.507 nan 8.240 nan 0.000 0.540 639 G N 3.522 111.863 108.800 -0.766 0.000 2.653 639 G HA2 0.327 4.281 3.960 -0.010 0.000 0.265 639 G HA3 0.327 4.281 3.960 -0.010 0.000 0.265 639 G C -1.075 173.471 174.900 -0.589 0.000 1.237 639 G CA -1.197 43.044 45.100 -1.433 0.000 0.946 639 G HN 0.481 nan 8.290 nan 0.000 0.522 640 P HA 0.077 nan 4.420 nan 0.000 0.237 640 P C 0.365 177.600 177.300 -0.109 0.000 1.178 640 P CA 0.880 63.876 63.100 -0.174 0.000 0.766 640 P CB 0.446 32.101 31.700 -0.076 0.000 0.876 641 K N 0.000 120.328 120.400 -0.120 0.000 2.780 641 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 641 K CA 0.000 56.266 56.287 -0.034 0.000 0.838 641 K CB 0.000 32.508 32.500 0.013 0.000 1.064 641 K HN 0.000 nan 8.250 nan 0.000 0.543