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 3hy7_1_A DATA FIRST_RESID 264 DATA SEQUENCE SRARQVELLL VADASMARKY GRGLQHYLLT LASIANRLYS HASIENHIRL DATA SEQUENCE AVVKVVVLGD KDKSLEVSKN AATTLKNFcK WQHQHNQLGD DHEEHYDAAI DATA SEQUENCE LFTREDLcGH HScDTLGMAD VGTIcSPERS cAVIEDDGLH AAFTVAHEIG DATA SEQUENCE HLLGLSHDDS KFcEETFGST EDKRLMSSIL TSIDASKPWS KcTSATITEF DATA SEQUENCE LDDGHGNcLL DLPRKQI 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.607 174.600 0.012 0.000 1.055 264 S CA 0.000 58.210 58.200 0.016 0.000 1.107 264 S CB 0.000 63.220 63.200 0.033 0.000 0.593 265 R N 2.161 122.664 120.500 0.005 0.000 2.543 265 R HA 0.599 4.906 4.340 -0.054 0.000 0.277 265 R C 0.971 177.275 176.300 0.007 0.000 1.074 265 R CA 0.262 56.358 56.100 -0.008 0.000 1.076 265 R CB 0.593 30.888 30.300 -0.009 0.000 0.993 265 R HN 0.915 nan 8.270 nan 0.000 0.459 266 A N 3.706 126.501 122.820 -0.041 0.000 2.531 266 A HA 0.059 4.346 4.320 -0.054 0.000 0.236 266 A C -0.102 177.527 177.584 0.075 0.000 1.062 266 A CA 0.206 52.230 52.037 -0.023 0.000 0.760 266 A CB 0.315 19.173 19.000 -0.236 0.000 0.995 266 A HN 0.547 nan 8.150 nan 0.000 0.501 267 R N 1.696 122.296 120.500 0.168 0.000 2.599 267 R HA 0.496 4.803 4.340 -0.054 0.000 0.295 267 R C -1.414 174.955 176.300 0.116 0.000 0.963 267 R CA -0.618 55.550 56.100 0.113 0.000 0.883 267 R CB 1.695 32.049 30.300 0.090 0.000 1.171 267 R HN 0.778 nan 8.270 nan 0.000 0.450 268 Q N 0.955 120.803 119.800 0.082 0.000 2.325 268 Q HA 0.372 4.680 4.340 -0.054 0.000 0.270 268 Q C -0.690 175.340 176.000 0.050 0.000 1.020 268 Q CA -0.576 55.268 55.803 0.069 0.000 0.785 268 Q CB 2.723 31.507 28.738 0.077 0.000 1.259 268 Q HN 0.283 nan 8.270 nan 0.000 0.452 269 V N 2.963 122.886 119.914 0.016 0.000 2.372 269 V HA 0.147 4.234 4.120 -0.054 0.000 0.261 269 V C 0.030 176.154 176.094 0.050 0.000 1.055 269 V CA -0.484 61.826 62.300 0.018 0.000 0.930 269 V CB 0.488 32.279 31.823 -0.053 0.000 1.031 269 V HN 0.695 nan 8.190 nan 0.000 0.479 270 E N 5.466 125.720 120.200 0.089 0.000 2.166 270 E HA 0.347 4.664 4.350 -0.054 0.000 0.279 270 E C -0.728 175.947 176.600 0.124 0.000 1.095 270 E CA -0.070 56.398 56.400 0.113 0.000 0.888 270 E CB 0.790 30.581 29.700 0.152 0.000 1.041 270 E HN 0.555 nan 8.360 nan 0.000 0.414 271 L N 4.208 125.489 121.223 0.095 0.000 2.307 271 L HA 0.359 4.666 4.340 -0.054 0.000 0.284 271 L C -0.572 176.314 176.870 0.027 0.000 1.023 271 L CA -1.095 53.788 54.840 0.071 0.000 0.810 271 L CB 1.015 43.109 42.059 0.059 0.000 1.231 271 L HN 0.386 nan 8.230 nan 0.000 0.423 272 L N 5.090 126.257 121.223 -0.094 0.000 2.275 272 L HA 0.499 4.807 4.340 -0.054 0.000 0.288 272 L C -0.913 175.937 176.870 -0.034 0.000 1.046 272 L CA 0.087 54.791 54.840 -0.226 0.000 0.805 272 L CB 1.025 42.568 42.059 -0.860 0.000 1.193 272 L HN 0.397 nan 8.230 nan 0.000 0.426 273 L N 6.280 127.526 121.223 0.039 0.000 2.296 273 L HA 0.624 4.931 4.340 -0.054 0.000 0.286 273 L C -0.826 176.129 176.870 0.142 0.000 1.023 273 L CA -0.875 54.059 54.840 0.156 0.000 0.812 273 L CB 1.679 43.825 42.059 0.145 0.000 1.223 273 L HN 0.361 nan 8.230 nan 0.000 0.421 274 V N 2.157 122.181 119.914 0.183 0.000 2.540 274 V HA 0.777 4.864 4.120 -0.054 0.000 0.302 274 V C 0.013 176.163 176.094 0.093 0.000 1.035 274 V CA -0.540 61.819 62.300 0.098 0.000 0.873 274 V CB 1.711 33.583 31.823 0.082 0.000 0.992 274 V HN 0.860 nan 8.190 nan 0.000 0.428 275 A N 3.191 126.032 122.820 0.036 0.000 2.355 275 A HA 0.806 5.094 4.320 -0.054 0.000 0.317 275 A C -0.505 177.060 177.584 -0.032 0.000 1.094 275 A CA -0.652 51.407 52.037 0.037 0.000 0.764 275 A CB 1.171 20.186 19.000 0.025 0.000 1.230 275 A HN 0.899 nan 8.150 nan 0.000 0.448 276 D N 1.693 122.066 120.400 -0.044 0.000 2.478 276 D HA 0.470 5.077 4.640 -0.054 0.000 0.269 276 D C 1.257 177.540 176.300 -0.028 0.000 1.232 276 D CA 0.101 54.058 54.000 -0.073 0.000 1.059 276 D CB 0.578 41.319 40.800 -0.098 0.000 1.104 276 D HN 0.425 nan 8.370 nan 0.000 0.566 277 A N 0.002 122.802 122.820 -0.034 0.000 1.940 277 A HA -0.182 4.106 4.320 -0.054 0.000 0.219 277 A C 2.183 179.763 177.584 -0.007 0.000 1.176 277 A CA 2.821 54.848 52.037 -0.017 0.000 0.631 277 A CB -1.289 17.699 19.000 -0.020 0.000 0.814 277 A HN 0.681 nan 8.150 nan 0.000 0.446 278 S N -0.773 114.922 115.700 -0.008 0.000 2.382 278 S HA -0.183 4.254 4.470 -0.054 0.000 0.228 278 S C 1.939 176.549 174.600 0.017 0.000 1.027 278 S CA 1.752 59.949 58.200 -0.006 0.000 0.991 278 S CB -0.470 62.725 63.200 -0.008 0.000 0.823 278 S HN 0.381 nan 8.310 nan 0.000 0.469 279 M N 1.889 121.524 119.600 0.060 0.000 2.132 279 M HA 0.141 4.589 4.480 -0.054 0.000 0.263 279 M C 2.728 179.119 176.300 0.152 0.000 1.065 279 M CA 1.492 56.883 55.300 0.152 0.000 1.122 279 M CB -1.924 30.765 32.600 0.148 0.000 1.365 279 M HN 0.557 nan 8.290 nan 0.000 0.411 280 A N 0.544 123.407 122.820 0.073 0.000 1.883 280 A HA -0.185 4.103 4.320 -0.054 0.000 0.217 280 A C 2.330 179.930 177.584 0.026 0.000 1.186 280 A CA 1.641 53.710 52.037 0.053 0.000 0.624 280 A CB -0.615 18.400 19.000 0.025 0.000 0.822 280 A HN 0.470 nan 8.150 nan 0.000 0.444 281 R N -0.750 119.748 120.500 -0.004 0.000 2.081 281 R HA -0.131 4.177 4.340 -0.054 0.000 0.235 281 R C 2.316 178.562 176.300 -0.089 0.000 1.131 281 R CA 1.620 57.697 56.100 -0.038 0.000 0.960 281 R CB -0.247 30.028 30.300 -0.042 0.000 0.856 281 R HN 0.479 nan 8.270 nan 0.000 0.436 282 K N 0.216 120.534 120.400 -0.136 0.000 2.025 282 K HA -0.135 4.153 4.320 -0.054 0.000 0.207 282 K C 1.278 177.586 176.600 -0.486 0.000 1.049 282 K CA 1.625 57.700 56.287 -0.354 0.000 0.933 282 K CB -0.082 32.113 32.500 -0.509 0.000 0.714 282 K HN 0.200 nan 8.250 nan 0.000 0.438 283 Y N -0.618 119.617 120.300 -0.109 0.000 2.481 283 Y HA 0.274 4.791 4.550 -0.054 0.000 0.258 283 Y C 1.418 177.277 175.900 -0.069 0.000 1.103 283 Y CA 0.160 58.188 58.100 -0.119 0.000 1.287 283 Y CB 0.435 38.809 38.460 -0.143 0.000 1.108 283 Y HN 0.294 nan 8.280 nan 0.000 0.529 284 G N 1.185 110.023 108.800 0.064 0.000 2.596 284 G HA2 -0.393 3.535 3.960 -0.054 0.000 0.295 284 G HA3 -0.393 3.535 3.960 -0.054 0.000 0.295 284 G C 0.914 175.849 174.900 0.057 0.000 1.240 284 G CA 0.575 45.698 45.100 0.038 0.000 0.985 284 G HN 0.386 nan 8.290 nan 0.000 0.555 285 R N 1.321 121.844 120.500 0.037 0.000 2.323 285 R HA 0.149 4.457 4.340 -0.054 0.000 0.198 285 R C 2.553 178.881 176.300 0.046 0.000 0.988 285 R CA 0.824 56.945 56.100 0.035 0.000 1.041 285 R CB -0.281 30.030 30.300 0.019 0.000 0.926 285 R HN 0.598 nan 8.270 nan 0.000 0.476 286 G N 0.718 109.559 108.800 0.068 0.000 2.920 286 G HA2 -0.127 3.801 3.960 -0.054 0.000 0.208 286 G HA3 -0.127 3.801 3.960 -0.054 0.000 0.208 286 G C 1.197 176.164 174.900 0.112 0.000 1.159 286 G CA -0.200 44.956 45.100 0.094 0.000 0.784 286 G HN 0.139 nan 8.290 nan 0.000 0.535 287 L N 0.517 121.793 121.223 0.088 0.000 1.989 287 L HA -0.126 4.182 4.340 -0.054 0.000 0.211 287 L C 2.709 179.561 176.870 -0.030 0.000 1.071 287 L CA 2.488 57.339 54.840 0.019 0.000 0.749 287 L CB -0.578 41.508 42.059 0.046 0.000 0.890 287 L HN 0.362 nan 8.230 nan 0.000 0.431 288 Q N -1.609 118.193 119.800 0.003 0.000 2.050 288 Q HA -0.318 3.989 4.340 -0.054 0.000 0.202 288 Q C 2.311 178.298 176.000 -0.022 0.000 0.980 288 Q CA 1.954 57.745 55.803 -0.021 0.000 0.840 288 Q CB -0.263 28.481 28.738 0.009 0.000 0.898 288 Q HN 0.772 nan 8.270 nan 0.000 0.424 289 H N -0.794 118.248 119.070 -0.047 0.000 2.319 289 H HA -0.228 4.297 4.556 -0.051 0.000 0.299 289 H C 1.779 177.063 175.328 -0.074 0.000 1.092 289 H CA 2.257 58.278 56.048 -0.044 0.000 1.302 289 H CB -0.502 29.253 29.762 -0.011 0.000 1.373 289 H HN 0.419 nan 8.280 nan 0.000 0.497 290 Y N 0.682 120.840 120.300 -0.237 0.000 2.128 290 Y HA -0.216 4.303 4.550 -0.052 0.000 0.284 290 Y C 2.242 177.863 175.900 -0.465 0.000 1.154 290 Y CA 1.946 59.803 58.100 -0.405 0.000 1.149 290 Y CB -0.547 37.550 38.460 -0.605 0.000 0.976 290 Y HN 0.254 nan 8.280 nan 0.000 0.505 291 L N -0.586 120.319 121.223 -0.530 0.000 2.046 291 L HA -0.257 4.050 4.340 -0.054 0.000 0.208 291 L C 2.479 179.072 176.870 -0.461 0.000 1.077 291 L CA 1.360 55.809 54.840 -0.650 0.000 0.747 291 L CB -0.720 41.042 42.059 -0.494 0.000 0.896 291 L HN 0.285 nan 8.230 nan 0.000 0.432 292 L N -0.922 120.103 121.223 -0.330 0.000 2.141 292 L HA -0.158 4.149 4.340 -0.054 0.000 0.209 292 L C 2.611 179.310 176.870 -0.285 0.000 1.094 292 L CA 1.159 55.856 54.840 -0.239 0.000 0.763 292 L CB -0.819 41.143 42.059 -0.161 0.000 0.908 292 L HN 0.270 nan 8.230 nan 0.000 0.437 293 T N 0.420 114.718 114.554 -0.425 0.000 2.708 293 T HA -0.159 4.158 4.350 -0.054 0.000 0.266 293 T C 1.996 176.496 174.700 -0.333 0.000 1.037 293 T CA 1.189 63.055 62.100 -0.390 0.000 1.146 293 T CB -0.251 68.343 68.868 -0.457 0.000 0.865 293 T HN 0.184 nan 8.240 nan 0.000 0.435 294 L N 0.809 121.750 121.223 -0.470 0.000 2.013 294 L HA -0.181 4.127 4.340 -0.054 0.000 0.212 294 L C 3.094 179.872 176.870 -0.152 0.000 1.073 294 L CA 1.543 56.165 54.840 -0.362 0.000 0.753 294 L CB -0.800 40.954 42.059 -0.507 0.000 0.890 294 L HN 0.267 nan 8.230 nan 0.000 0.432 295 A N -0.964 121.777 122.820 -0.133 0.000 1.902 295 A HA -0.237 4.050 4.320 -0.054 0.000 0.217 295 A C 2.545 180.128 177.584 -0.002 0.000 1.181 295 A CA 2.050 54.075 52.037 -0.020 0.000 0.623 295 A CB -0.703 18.284 19.000 -0.022 0.000 0.818 295 A HN 0.388 nan 8.150 nan 0.000 0.443 296 S N -0.403 115.266 115.700 -0.051 0.000 2.368 296 S HA -0.141 4.296 4.470 -0.054 0.000 0.225 296 S C 1.903 176.507 174.600 0.007 0.000 1.030 296 S CA 1.532 59.719 58.200 -0.023 0.000 0.999 296 S CB -0.529 62.636 63.200 -0.058 0.000 0.844 296 S HN 0.484 nan 8.310 nan 0.000 0.459 297 I N 1.561 122.118 120.570 -0.022 0.000 2.179 297 I HA -0.156 3.981 4.170 -0.054 0.000 0.242 297 I C 2.836 179.003 176.117 0.083 0.000 1.088 297 I CA 1.157 62.460 61.300 0.005 0.000 1.357 297 I CB -0.587 37.374 38.000 -0.065 0.000 1.051 297 I HN 0.377 nan 8.210 nan 0.000 0.409 298 A N 0.764 123.650 122.820 0.110 0.000 1.908 298 A HA -0.296 3.991 4.320 -0.054 0.000 0.218 298 A C 2.198 179.977 177.584 0.325 0.000 1.181 298 A CA 2.262 54.439 52.037 0.233 0.000 0.627 298 A CB -1.095 18.055 19.000 0.250 0.000 0.818 298 A HN 0.577 nan 8.150 nan 0.000 0.445 299 N N -0.458 118.376 118.700 0.223 0.000 2.104 299 N HA -0.236 4.471 4.740 -0.054 0.000 0.190 299 N C 2.056 177.695 175.510 0.214 0.000 1.024 299 N CA 1.651 54.832 53.050 0.219 0.000 0.853 299 N CB -0.214 38.343 38.487 0.117 0.000 1.008 299 N HN 0.555 nan 8.380 nan 0.000 0.424 300 R N 0.660 121.253 120.500 0.155 0.000 2.091 300 R HA -0.044 4.263 4.340 -0.054 0.000 0.238 300 R C 2.507 178.914 176.300 0.178 0.000 1.136 300 R CA 1.039 57.220 56.100 0.135 0.000 0.959 300 R CB -0.217 30.140 30.300 0.094 0.000 0.856 300 R HN 0.254 nan 8.270 nan 0.000 0.437 301 L N -0.821 120.508 121.223 0.176 0.000 2.012 301 L HA -0.220 4.087 4.340 -0.054 0.000 0.210 301 L C 2.131 179.203 176.870 0.336 0.000 1.073 301 L CA 1.494 56.410 54.840 0.127 0.000 0.748 301 L CB -0.549 41.493 42.059 -0.028 0.000 0.891 301 L HN 0.271 nan 8.230 nan 0.000 0.431 302 Y N -0.313 120.229 120.300 0.403 0.000 2.333 302 Y HA -0.208 4.326 4.550 -0.026 0.000 0.290 302 Y C 2.735 178.743 175.900 0.179 0.000 1.144 302 Y CA 1.313 59.608 58.100 0.326 0.000 1.228 302 Y CB -0.165 38.390 38.460 0.158 0.000 0.985 302 Y HN 0.140 nan 8.280 nan 0.000 0.542 303 S N -1.600 114.256 115.700 0.261 0.000 2.522 303 S HA -0.118 4.320 4.470 -0.054 0.000 0.227 303 S C 0.620 175.302 174.600 0.136 0.000 0.986 303 S CA 0.009 58.279 58.200 0.117 0.000 0.929 303 S CB -0.422 62.821 63.200 0.071 0.000 0.769 303 S HN 0.373 nan 8.310 nan 0.000 0.529 304 H N 1.577 120.743 119.070 0.161 0.000 2.886 304 H HA 0.215 4.756 4.556 -0.025 0.000 0.329 304 H C 1.321 176.730 175.328 0.135 0.000 1.044 304 H CA 0.460 56.595 56.048 0.146 0.000 1.456 304 H CB 0.787 30.650 29.762 0.169 0.000 1.464 304 H HN 0.169 nan 8.280 nan 0.000 0.573 305 A N 3.642 126.407 122.820 -0.092 0.000 2.076 305 A HA -0.212 4.075 4.320 -0.054 0.000 0.220 305 A C 2.405 180.093 177.584 0.174 0.000 1.160 305 A CA 1.678 53.729 52.037 0.022 0.000 0.653 305 A CB -0.648 18.312 19.000 -0.067 0.000 0.801 305 A HN 0.798 nan 8.150 nan 0.000 0.455 306 S N -0.464 115.501 115.700 0.442 0.000 2.469 306 S HA -0.079 4.358 4.470 -0.054 0.000 0.238 306 S C 1.703 176.430 174.600 0.212 0.000 0.998 306 S CA 1.206 59.609 58.200 0.339 0.000 0.957 306 S CB -0.586 62.816 63.200 0.336 0.000 0.764 306 S HN 0.557 nan 8.310 nan 0.000 0.514 307 I N 1.206 121.861 120.570 0.142 0.000 3.059 307 I HA -0.014 4.123 4.170 -0.054 0.000 0.270 307 I C 0.578 176.660 176.117 -0.059 0.000 1.238 307 I CA 0.671 61.881 61.300 -0.150 0.000 1.478 307 I CB -0.234 37.472 38.000 -0.490 0.000 1.097 307 I HN 0.290 nan 8.210 nan 0.000 0.455 308 E N 0.604 120.816 120.200 0.020 0.000 3.170 308 E HA -0.267 4.050 4.350 -0.054 0.000 0.284 308 E C -0.448 176.173 176.600 0.035 0.000 0.967 308 E CA 0.510 56.930 56.400 0.034 0.000 0.919 308 E CB -1.857 27.864 29.700 0.036 0.000 1.469 308 E HN 0.621 nan 8.360 nan 0.000 0.444 309 N N -0.689 118.028 118.700 0.029 0.000 2.396 309 N HA 0.167 4.874 4.740 -0.054 0.000 0.275 309 N C -1.281 174.280 175.510 0.085 0.000 1.218 309 N CA -0.734 52.351 53.050 0.058 0.000 0.812 309 N CB 1.116 39.627 38.487 0.040 0.000 1.592 309 N HN 0.084 nan 8.380 nan 0.000 0.480 310 H N 2.093 121.182 119.070 0.031 0.000 2.820 310 H HA 0.403 4.931 4.556 -0.047 0.000 0.278 310 H C -0.987 174.366 175.328 0.041 0.000 1.142 310 H CA 0.107 56.180 56.048 0.041 0.000 1.346 310 H CB -0.043 29.739 29.762 0.034 0.000 1.438 310 H HN 0.445 nan 8.280 nan 0.000 0.473 311 I N 5.729 126.265 120.570 -0.056 0.000 2.465 311 I HA 0.362 4.499 4.170 -0.054 0.000 0.291 311 I C -0.281 175.798 176.117 -0.063 0.000 1.014 311 I CA -0.871 60.423 61.300 -0.010 0.000 1.093 311 I CB 1.552 39.550 38.000 -0.002 0.000 1.267 311 I HN 0.304 nan 8.210 nan 0.000 0.431 312 R N 6.007 126.493 120.500 -0.024 0.000 2.744 312 R HA 0.679 4.986 4.340 -0.054 0.000 0.279 312 R C -1.224 175.068 176.300 -0.013 0.000 0.977 312 R CA -0.983 55.116 56.100 -0.002 0.000 0.906 312 R CB 2.233 32.559 30.300 0.044 0.000 1.197 312 R HN 0.541 nan 8.270 nan 0.000 0.463 313 L N 1.283 122.507 121.223 0.002 0.000 2.295 313 L HA 0.739 5.047 4.340 -0.054 0.000 0.285 313 L C 0.118 177.008 176.870 0.034 0.000 1.035 313 L CA -1.032 53.808 54.840 -0.000 0.000 0.806 313 L CB 1.787 43.851 42.059 0.008 0.000 1.214 313 L HN 0.580 nan 8.230 nan 0.000 0.426 314 A N 3.398 126.243 122.820 0.041 0.000 2.319 314 A HA 0.665 4.952 4.320 -0.054 0.000 0.310 314 A C -0.569 177.048 177.584 0.055 0.000 1.152 314 A CA -0.501 51.567 52.037 0.052 0.000 0.783 314 A CB 1.401 20.439 19.000 0.062 0.000 1.184 314 A HN 0.411 nan 8.150 nan 0.000 0.474 315 V N 4.249 124.191 119.914 0.046 0.000 2.408 315 V HA 0.190 4.277 4.120 -0.054 0.000 0.267 315 V C 1.367 177.495 176.094 0.057 0.000 1.047 315 V CA 0.423 62.750 62.300 0.045 0.000 0.937 315 V CB 0.931 32.770 31.823 0.026 0.000 0.999 315 V HN 1.001 nan 8.190 nan 0.000 0.472 316 V N 1.831 121.789 119.914 0.074 0.000 3.431 316 V HA 0.427 4.514 4.120 -0.054 0.000 0.253 316 V C 0.550 176.699 176.094 0.091 0.000 1.184 316 V CA 0.596 62.953 62.300 0.095 0.000 1.104 316 V CB -0.214 31.692 31.823 0.138 0.000 0.799 316 V HN 0.744 nan 8.190 nan 0.000 0.462 317 K N -0.214 120.224 120.400 0.064 0.000 2.572 317 K HA 0.664 4.952 4.320 -0.054 0.000 0.263 317 K C -2.119 174.496 176.600 0.025 0.000 0.932 317 K CA -0.489 55.830 56.287 0.054 0.000 0.838 317 K CB 3.000 35.542 32.500 0.070 0.000 1.366 317 K HN 0.007 nan 8.250 nan 0.000 0.425 318 V N 3.197 123.132 119.914 0.034 0.000 2.588 318 V HA 0.549 4.636 4.120 -0.054 0.000 0.304 318 V C -0.905 175.219 176.094 0.050 0.000 1.042 318 V CA -0.838 61.480 62.300 0.031 0.000 0.877 318 V CB 1.844 33.674 31.823 0.012 0.000 0.996 318 V HN 0.500 nan 8.190 nan 0.000 0.425 319 V N 4.994 124.948 119.914 0.067 0.000 2.531 319 V HA 0.518 4.606 4.120 -0.054 0.000 0.301 319 V C -0.469 175.658 176.094 0.056 0.000 1.034 319 V CA -0.632 61.723 62.300 0.091 0.000 0.865 319 V CB 2.219 34.154 31.823 0.185 0.000 0.995 319 V HN 0.606 nan 8.190 nan 0.000 0.424 320 V N 6.123 126.063 119.914 0.043 0.000 2.398 320 V HA 0.466 4.554 4.120 -0.054 0.000 0.286 320 V C -0.039 176.061 176.094 0.011 0.000 1.026 320 V CA -0.543 61.768 62.300 0.018 0.000 0.868 320 V CB 1.558 33.393 31.823 0.020 0.000 0.982 320 V HN 0.640 nan 8.190 nan 0.000 0.443 321 L N 4.500 125.704 121.223 -0.031 0.000 2.371 321 L HA 0.771 5.078 4.340 -0.054 0.000 0.272 321 L C 0.983 177.842 176.870 -0.020 0.000 1.124 321 L CA 0.395 55.207 54.840 -0.047 0.000 0.816 321 L CB 0.903 42.876 42.059 -0.142 0.000 1.129 321 L HN 0.830 nan 8.230 nan 0.000 0.448 322 G N 0.107 108.908 108.800 0.001 0.000 3.265 322 G HA2 0.332 4.260 3.960 -0.054 0.000 0.171 322 G HA3 0.332 4.260 3.960 -0.054 0.000 0.171 322 G C -0.166 174.743 174.900 0.015 0.000 1.110 322 G CA 0.434 45.539 45.100 0.008 0.000 0.855 322 G HN 0.485 nan 8.290 nan 0.000 0.658 323 D N -0.295 120.119 120.400 0.024 0.000 2.370 323 D HA 0.500 5.107 4.640 -0.054 0.000 0.230 323 D C 0.930 177.255 176.300 0.042 0.000 1.143 323 D CA 0.825 54.842 54.000 0.028 0.000 0.834 323 D CB -0.568 40.245 40.800 0.023 0.000 0.944 323 D HN 0.767 nan 8.370 nan 0.000 0.504 324 K N 0.170 120.603 120.400 0.055 0.000 2.083 324 K HA 0.511 4.798 4.320 -0.054 0.000 0.246 324 K C 0.947 177.600 176.600 0.088 0.000 1.160 324 K CA 0.643 56.976 56.287 0.076 0.000 1.060 324 K CB -1.632 30.927 32.500 0.098 0.000 1.417 324 K HN 1.165 nan 8.250 nan 0.000 0.329 325 D N -0.558 119.884 120.400 0.070 0.000 3.039 325 D HA -0.002 4.605 4.640 -0.054 0.000 0.222 325 D C 0.953 177.296 176.300 0.072 0.000 1.179 325 D CA 2.365 56.407 54.000 0.071 0.000 0.880 325 D CB -2.639 38.210 40.800 0.082 0.000 1.115 325 D HN 2.400 nan 8.370 nan 0.000 0.416 326 K N -2.030 118.406 120.400 0.061 0.000 3.181 326 K HA 0.011 4.299 4.320 -0.054 0.000 0.269 326 K C 2.060 178.699 176.600 0.065 0.000 1.097 326 K CA 1.931 58.247 56.287 0.048 0.000 0.783 326 K CB -2.848 29.675 32.500 0.039 0.000 1.267 326 K HN 1.895 nan 8.250 nan 0.000 0.484 327 S N -1.697 114.060 115.700 0.095 0.000 2.545 327 S HA -0.188 4.250 4.470 -0.054 0.000 0.311 327 S C 0.963 175.635 174.600 0.120 0.000 1.239 327 S CA 2.527 60.826 58.200 0.165 0.000 1.200 327 S CB -0.456 62.808 63.200 0.105 0.000 1.217 327 S HN 2.258 nan 8.310 nan 0.000 0.441 328 L N -1.689 119.506 121.223 -0.047 0.000 2.582 328 L HA 0.639 4.946 4.340 -0.054 0.000 0.257 328 L C -1.530 175.312 176.870 -0.046 0.000 0.974 328 L CA -0.743 54.072 54.840 -0.041 0.000 0.851 328 L CB 1.887 43.834 42.059 -0.187 0.000 1.424 328 L HN -0.110 nan 8.230 nan 0.000 0.412 329 E N 1.828 122.026 120.200 -0.003 0.000 2.146 329 E HA 0.491 4.809 4.350 -0.054 0.000 0.282 329 E C -1.100 175.490 176.600 -0.017 0.000 0.989 329 E CA -0.928 55.468 56.400 -0.007 0.000 0.799 329 E CB 2.344 32.053 29.700 0.014 0.000 1.088 329 E HN 0.482 nan 8.360 nan 0.000 0.397 330 V N 3.582 123.474 119.914 -0.036 0.000 2.368 330 V HA 0.134 4.221 4.120 -0.054 0.000 0.266 330 V C 0.345 176.425 176.094 -0.024 0.000 1.045 330 V CA -0.196 62.079 62.300 -0.042 0.000 0.899 330 V CB 0.726 32.509 31.823 -0.066 0.000 1.006 330 V HN 0.704 nan 8.190 nan 0.000 0.470 331 S N 4.570 120.261 115.700 -0.014 0.000 2.704 331 S HA 0.501 4.938 4.470 -0.054 0.000 0.305 331 S C 0.579 175.171 174.600 -0.013 0.000 1.107 331 S CA -0.848 57.347 58.200 -0.009 0.000 0.993 331 S CB 1.864 65.065 63.200 0.001 0.000 1.110 331 S HN 0.560 nan 8.310 nan 0.000 0.534 332 K N 0.376 120.769 120.400 -0.012 0.000 2.432 332 K HA 0.063 4.350 4.320 -0.054 0.000 0.196 332 K C 0.311 176.902 176.600 -0.014 0.000 1.038 332 K CA 0.175 56.453 56.287 -0.015 0.000 0.986 332 K CB -0.263 32.227 32.500 -0.015 0.000 0.782 332 K HN 0.520 nan 8.250 nan 0.000 0.485 333 N N 1.277 119.973 118.700 -0.007 0.000 2.415 333 N HA 0.052 4.760 4.740 -0.054 0.000 0.250 333 N C 0.471 175.982 175.510 0.001 0.000 1.127 333 N CA 0.014 53.063 53.050 -0.003 0.000 0.945 333 N CB 1.264 39.755 38.487 0.006 0.000 1.196 333 N HN 0.044 nan 8.380 nan 0.000 0.499 334 A N 4.328 127.144 122.820 -0.007 0.000 1.908 334 A HA -0.137 4.150 4.320 -0.054 0.000 0.218 334 A C 2.104 179.701 177.584 0.021 0.000 1.181 334 A CA 1.940 53.976 52.037 -0.002 0.000 0.627 334 A CB -0.733 18.258 19.000 -0.015 0.000 0.818 334 A HN 0.726 nan 8.150 nan 0.000 0.445 335 A N -1.089 121.749 122.820 0.030 0.000 1.902 335 A HA -0.067 4.220 4.320 -0.054 0.000 0.217 335 A C 2.316 179.930 177.584 0.050 0.000 1.181 335 A CA 2.284 54.350 52.037 0.047 0.000 0.623 335 A CB -1.195 17.838 19.000 0.055 0.000 0.818 335 A HN 0.447 nan 8.150 nan 0.000 0.443 336 T N -0.422 114.157 114.554 0.041 0.000 2.737 336 T HA -0.099 4.218 4.350 -0.054 0.000 0.265 336 T C 2.025 176.759 174.700 0.058 0.000 1.038 336 T CA 1.819 63.946 62.100 0.045 0.000 1.144 336 T CB -0.587 68.302 68.868 0.035 0.000 0.866 336 T HN 0.512 nan 8.240 nan 0.000 0.434 337 T N 2.551 117.133 114.554 0.046 0.000 2.720 337 T HA -0.077 4.241 4.350 -0.054 0.000 0.268 337 T C 1.904 176.668 174.700 0.106 0.000 1.037 337 T CA 1.002 63.133 62.100 0.052 0.000 1.144 337 T CB -0.518 68.355 68.868 0.009 0.000 0.864 337 T HN 0.114 nan 8.240 nan 0.000 0.444 338 L N 1.463 122.746 121.223 0.099 0.000 2.012 338 L HA -0.046 4.262 4.340 -0.054 0.000 0.210 338 L C 2.372 179.341 176.870 0.166 0.000 1.073 338 L CA 1.957 56.889 54.840 0.154 0.000 0.748 338 L CB -0.574 41.550 42.059 0.108 0.000 0.891 338 L HN 0.116 nan 8.230 nan 0.000 0.431 339 K N -0.824 119.643 120.400 0.111 0.000 2.032 339 K HA -0.213 4.074 4.320 -0.054 0.000 0.209 339 K C 1.906 178.574 176.600 0.114 0.000 1.048 339 K CA 1.826 58.168 56.287 0.092 0.000 0.927 339 K CB -0.134 32.405 32.500 0.065 0.000 0.712 339 K HN 0.426 nan 8.250 nan 0.000 0.441 340 N N 0.121 118.901 118.700 0.133 0.000 2.216 340 N HA -0.140 4.567 4.740 -0.054 0.000 0.183 340 N C 1.605 177.257 175.510 0.236 0.000 1.017 340 N CA 0.907 54.051 53.050 0.157 0.000 0.861 340 N CB -0.361 38.203 38.487 0.129 0.000 0.986 340 N HN 0.182 nan 8.380 nan 0.000 0.428 341 F N 1.915 121.924 119.950 0.098 0.000 2.134 341 F HA -0.151 4.344 4.527 -0.054 0.000 0.299 341 F C 2.237 178.182 175.800 0.242 0.000 1.097 341 F CA 0.848 58.927 58.000 0.132 0.000 1.264 341 F CB -0.610 38.412 39.000 0.036 0.000 1.001 341 F HN -0.007 nan 8.300 nan 0.000 0.479 342 c N 0.996 119.610 118.600 0.023 0.000 2.413 342 c HA -0.172 4.365 4.570 -0.054 0.000 0.276 342 c C 2.718 176.808 174.090 -0.000 0.000 1.248 342 c CA 1.288 57.581 56.329 -0.060 0.000 1.742 342 c CB -1.174 41.357 42.510 0.035 0.000 2.017 342 c HN 0.452 nan 8.230 nan 0.000 0.481 343 K N -0.696 119.749 120.400 0.075 0.000 2.026 343 K HA -0.221 4.066 4.320 -0.054 0.000 0.208 343 K C 1.883 178.579 176.600 0.160 0.000 1.048 343 K CA 1.921 58.272 56.287 0.105 0.000 0.929 343 K CB -0.324 32.241 32.500 0.109 0.000 0.713 343 K HN 0.692 nan 8.250 nan 0.000 0.439 344 W N 2.777 124.088 121.300 0.019 0.000 2.333 344 W HA -0.317 4.309 4.660 -0.055 0.000 0.316 344 W C 2.301 178.890 176.519 0.117 0.000 1.215 344 W CA 2.398 59.803 57.345 0.101 0.000 1.278 344 W CB -0.136 29.398 29.460 0.124 0.000 1.154 344 W HN 0.175 nan 8.180 nan 0.000 0.486 345 Q N -1.432 118.458 119.800 0.150 0.000 2.167 345 Q HA -0.275 4.032 4.340 -0.054 0.000 0.202 345 Q C 2.225 178.245 176.000 0.034 0.000 0.970 345 Q CA 2.216 58.026 55.803 0.011 0.000 0.855 345 Q CB -1.529 27.080 28.738 -0.216 0.000 0.911 345 Q HN 0.548 nan 8.270 nan 0.000 0.438 346 H N 0.006 119.032 119.070 -0.074 0.000 2.357 346 H HA -0.112 4.411 4.556 -0.055 0.000 0.301 346 H C 1.855 177.082 175.328 -0.168 0.000 1.082 346 H CA 1.889 57.875 56.048 -0.104 0.000 1.342 346 H CB 0.302 30.018 29.762 -0.076 0.000 1.389 346 H HN 0.459 nan 8.280 nan 0.000 0.511 347 Q N 0.343 120.022 119.800 -0.201 0.000 2.226 347 Q HA -0.140 4.167 4.340 -0.054 0.000 0.204 347 Q C 1.232 176.892 176.000 -0.567 0.000 0.975 347 Q CA 1.717 57.297 55.803 -0.371 0.000 0.866 347 Q CB -0.147 28.377 28.738 -0.356 0.000 0.915 347 Q HN 0.605 nan 8.270 nan 0.000 0.440 348 H N -1.033 117.763 119.070 -0.457 0.000 2.551 348 H HA 0.235 4.759 4.556 -0.054 0.000 0.271 348 H C -0.127 175.031 175.328 -0.283 0.000 0.984 348 H CA -0.120 55.668 56.048 -0.433 0.000 1.164 348 H CB 0.244 29.563 29.762 -0.739 0.000 1.437 348 H HN 0.117 nan 8.280 nan 0.000 0.550 349 N N 1.464 119.989 118.700 -0.292 0.000 2.503 349 N HA -0.025 4.682 4.740 -0.054 0.000 0.267 349 N C -0.480 174.756 175.510 -0.456 0.000 1.214 349 N CA -0.002 52.700 53.050 -0.580 0.000 0.959 349 N CB 0.716 38.704 38.487 -0.831 0.000 1.142 349 N HN 0.163 nan 8.380 nan 0.000 0.455 350 Q N 2.493 122.018 119.800 -0.459 0.000 2.349 350 Q HA 0.277 4.584 4.340 -0.054 0.000 0.254 350 Q C -0.228 175.676 176.000 -0.159 0.000 0.980 350 Q CA -0.381 55.192 55.803 -0.383 0.000 0.924 350 Q CB 0.929 29.218 28.738 -0.748 0.000 1.209 350 Q HN 0.502 nan 8.270 nan 0.000 0.445 351 L N 0.925 122.064 121.223 -0.140 0.000 2.452 351 L HA 0.478 4.786 4.340 -0.054 0.000 0.267 351 L C 0.807 177.639 176.870 -0.064 0.000 1.188 351 L CA 0.001 54.811 54.840 -0.051 0.000 0.821 351 L CB 0.464 42.470 42.059 -0.088 0.000 1.102 351 L HN 0.828 nan 8.230 nan 0.000 0.470 352 G N 1.675 110.377 108.800 -0.165 0.000 3.439 352 G HA2 -0.171 3.756 3.960 -0.054 0.000 0.686 352 G HA3 -0.171 3.756 3.960 -0.054 0.000 0.686 352 G C 0.027 174.682 174.900 -0.407 0.000 1.075 352 G CA -0.497 44.478 45.100 -0.207 0.000 0.926 352 G HN 0.770 nan 8.290 nan 0.000 0.485 353 D N 1.001 121.088 120.400 -0.521 0.000 2.350 353 D HA -0.071 4.537 4.640 -0.054 0.000 0.216 353 D C 2.110 178.305 176.300 -0.174 0.000 0.968 353 D CA 1.160 54.815 54.000 -0.575 0.000 0.894 353 D CB 0.190 40.786 40.800 -0.339 0.000 0.909 353 D HN 0.657 nan 8.370 nan 0.000 0.520 354 D N -1.439 118.898 120.400 -0.103 0.000 2.234 354 D HA -0.174 4.433 4.640 -0.054 0.000 0.205 354 D C 0.961 177.270 176.300 0.016 0.000 0.962 354 D CA 0.218 54.198 54.000 -0.033 0.000 0.855 354 D CB -0.741 40.033 40.800 -0.043 0.000 0.951 354 D HN 0.248 nan 8.370 nan 0.000 0.500 355 H N 1.893 120.943 119.070 -0.033 0.000 2.964 355 H HA 0.020 4.543 4.556 -0.055 0.000 0.328 355 H C 0.864 176.222 175.328 0.051 0.000 1.030 355 H CA 0.567 56.620 56.048 0.009 0.000 1.445 355 H CB 0.972 30.741 29.762 0.012 0.000 1.449 355 H HN 0.129 nan 8.280 nan 0.000 0.581 356 E N 3.078 123.363 120.200 0.142 0.000 2.147 356 E HA -0.204 4.113 4.350 -0.054 0.000 0.199 356 E C 0.767 177.530 176.600 0.271 0.000 1.005 356 E CA 1.248 57.753 56.400 0.173 0.000 0.810 356 E CB 0.226 29.980 29.700 0.091 0.000 0.736 356 E HN 0.695 nan 8.360 nan 0.000 0.460 357 E N -0.142 120.322 120.200 0.440 0.000 2.465 357 E HA -0.001 4.316 4.350 -0.054 0.000 0.195 357 E C -0.284 176.387 176.600 0.117 0.000 1.028 357 E CA -0.203 56.337 56.400 0.233 0.000 0.899 357 E CB 0.207 30.000 29.700 0.154 0.000 1.032 357 E HN 0.230 nan 8.360 nan 0.000 0.468 358 H N 0.484 119.567 119.070 0.023 0.000 2.803 358 H HA 0.044 4.567 4.556 -0.054 0.000 0.330 358 H C -0.842 174.473 175.328 -0.022 0.000 1.057 358 H CA -0.163 55.801 56.048 -0.140 0.000 1.458 358 H CB 0.167 29.881 29.762 -0.081 0.000 1.470 358 H HN -0.049 nan 8.280 nan 0.000 0.560 359 Y N 1.872 121.824 120.300 -0.580 0.000 2.446 359 Y HA 0.323 4.841 4.550 -0.054 0.000 0.338 359 Y C 0.364 175.986 175.900 -0.464 0.000 1.055 359 Y CA -1.278 56.618 58.100 -0.338 0.000 1.101 359 Y CB 1.010 39.384 38.460 -0.143 0.000 1.221 359 Y HN 0.518 nan 8.280 nan 0.000 0.460 360 D N 1.673 122.097 120.400 0.040 0.000 2.249 360 D HA 0.210 4.817 4.640 -0.054 0.000 0.205 360 D C 0.152 176.528 176.300 0.127 0.000 0.962 360 D CA 1.124 55.184 54.000 0.099 0.000 0.860 360 D CB 0.376 41.259 40.800 0.139 0.000 0.955 360 D HN 0.652 nan 8.370 nan 0.000 0.505 361 A N -0.140 122.783 122.820 0.172 0.000 2.520 361 A HA 0.712 4.999 4.320 -0.054 0.000 0.298 361 A C -1.483 176.197 177.584 0.159 0.000 1.051 361 A CA -0.459 51.672 52.037 0.158 0.000 0.690 361 A CB 1.960 21.020 19.000 0.101 0.000 1.281 361 A HN 0.029 nan 8.150 nan 0.000 0.402 362 A N 1.996 124.913 122.820 0.163 0.000 2.343 362 A HA 0.743 5.031 4.320 -0.054 0.000 0.316 362 A C -0.920 176.856 177.584 0.320 0.000 1.104 362 A CA -0.402 51.727 52.037 0.152 0.000 0.768 362 A CB 0.618 19.670 19.000 0.086 0.000 1.213 362 A HN 0.715 nan 8.150 nan 0.000 0.456 363 I N 2.993 123.690 120.570 0.212 0.000 2.389 363 I HA 0.344 4.481 4.170 -0.054 0.000 0.288 363 I C -0.692 175.246 176.117 -0.297 0.000 0.999 363 I CA -0.649 60.631 61.300 -0.034 0.000 1.129 363 I CB 1.214 39.116 38.000 -0.164 0.000 1.288 363 I HN 0.599 nan 8.210 nan 0.000 0.444 364 L N 7.251 128.020 121.223 -0.756 0.000 2.275 364 L HA 0.566 4.873 4.340 -0.054 0.000 0.288 364 L C -1.218 175.244 176.870 -0.681 0.000 1.046 364 L CA 0.196 54.471 54.840 -0.943 0.000 0.805 364 L CB 0.663 41.738 42.059 -1.641 0.000 1.193 364 L HN 0.224 nan 8.230 nan 0.000 0.426 365 F N 3.341 123.135 119.950 -0.260 0.000 2.436 365 F HA 0.658 5.149 4.527 -0.061 0.000 0.340 365 F C 0.614 176.343 175.800 -0.118 0.000 1.113 365 F CA -0.368 57.551 58.000 -0.135 0.000 1.022 365 F CB 2.023 40.983 39.000 -0.067 0.000 1.128 365 F HN 0.481 nan 8.300 nan 0.000 0.466 366 T N 2.183 116.787 114.554 0.083 0.000 2.903 366 T HA 0.368 4.685 4.350 -0.054 0.000 0.299 366 T C 0.721 175.468 174.700 0.078 0.000 1.093 366 T CA -0.720 61.406 62.100 0.043 0.000 1.002 366 T CB 1.313 70.160 68.868 -0.035 0.000 1.127 366 T HN 0.569 nan 8.240 nan 0.000 0.488 367 R N 1.256 121.791 120.500 0.059 0.000 2.276 367 R HA 0.195 4.502 4.340 -0.054 0.000 0.196 367 R C 0.412 176.722 176.300 0.016 0.000 0.961 367 R CA 0.077 56.204 56.100 0.045 0.000 1.024 367 R CB 0.001 30.311 30.300 0.017 0.000 0.940 367 R HN 0.606 nan 8.270 nan 0.000 0.480 368 E N 1.695 121.897 120.200 0.003 0.000 2.437 368 E HA -0.084 4.233 4.350 -0.054 0.000 0.263 368 E C -0.345 176.252 176.600 -0.005 0.000 1.030 368 E CA 0.235 56.630 56.400 -0.008 0.000 0.934 368 E CB 0.473 30.162 29.700 -0.018 0.000 0.943 368 E HN -0.056 nan 8.360 nan 0.000 0.444 369 D N 3.087 123.482 120.400 -0.009 0.000 2.374 369 D HA 0.095 4.703 4.640 -0.054 0.000 0.240 369 D C -0.339 175.952 176.300 -0.014 0.000 1.229 369 D CA -0.145 53.850 54.000 -0.008 0.000 0.895 369 D CB -0.145 40.649 40.800 -0.010 0.000 1.046 369 D HN 0.223 nan 8.370 nan 0.000 0.498 370 L N 3.088 124.301 121.223 -0.015 0.000 2.397 370 L HA 0.281 4.588 4.340 -0.054 0.000 0.271 370 L C -0.049 176.803 176.870 -0.031 0.000 1.148 370 L CA -0.590 54.236 54.840 -0.023 0.000 0.825 370 L CB 0.973 43.018 42.059 -0.025 0.000 1.117 370 L HN 0.399 nan 8.230 nan 0.000 0.456 371 c N 2.397 120.975 118.600 -0.037 0.000 2.408 371 c HA 0.686 5.223 4.570 -0.054 0.000 0.321 371 c C 0.919 174.962 174.090 -0.077 0.000 1.245 371 c CA -0.779 55.519 56.329 -0.052 0.000 1.523 371 c CB 0.753 43.238 42.510 -0.042 0.000 2.178 371 c HN 0.980 nan 8.230 nan 0.000 0.488 372 G N 1.135 109.851 108.800 -0.139 0.000 2.630 372 G HA2 0.277 4.205 3.960 -0.054 0.000 0.223 372 G HA3 0.277 4.205 3.960 -0.054 0.000 0.223 372 G C 0.940 175.705 174.900 -0.225 0.000 1.434 372 G CA -0.111 44.821 45.100 -0.280 0.000 1.057 372 G HN 0.886 nan 8.290 nan 0.000 0.570 373 H N -1.340 117.770 119.070 0.065 0.000 2.423 373 H HA -0.067 4.456 4.556 -0.055 0.000 0.297 373 H C 1.680 177.069 175.328 0.103 0.000 1.075 373 H CA 1.695 57.786 56.048 0.071 0.000 1.342 373 H CB -0.060 29.745 29.762 0.071 0.000 1.395 373 H HN 0.605 nan 8.280 nan 0.000 0.530 374 H N 0.150 119.249 119.070 0.048 0.000 2.501 374 H HA 0.230 4.753 4.556 -0.055 0.000 0.281 374 H C 0.043 175.371 175.328 0.001 0.000 0.988 374 H CA 0.571 56.655 56.048 0.060 0.000 1.232 374 H CB 1.297 31.123 29.762 0.106 0.000 1.455 374 H HN 0.270 nan 8.280 nan 0.000 0.501 375 S N -1.073 114.627 115.700 0.001 0.000 2.556 375 S HA 0.271 4.708 4.470 -0.054 0.000 0.271 375 S C 0.280 174.854 174.600 -0.042 0.000 1.135 375 S CA -0.630 57.555 58.200 -0.025 0.000 0.858 375 S CB 1.238 64.505 63.200 0.111 0.000 1.114 375 S HN 0.360 nan 8.310 nan 0.000 0.468 376 c N 2.119 120.696 118.600 -0.039 0.000 2.626 376 c HA 0.218 4.755 4.570 -0.054 0.000 0.266 376 c C 1.446 175.522 174.090 -0.023 0.000 1.317 376 c CA -0.248 56.061 56.329 -0.034 0.000 1.716 376 c CB -1.522 40.970 42.510 -0.030 0.000 1.819 376 c HN 0.789 nan 8.230 nan 0.000 0.578 377 D N 0.868 121.259 120.400 -0.015 0.000 2.348 377 D HA -0.044 4.563 4.640 -0.054 0.000 0.216 377 D C 1.009 177.294 176.300 -0.026 0.000 0.970 377 D CA 0.760 54.752 54.000 -0.013 0.000 0.889 377 D CB -0.230 40.569 40.800 -0.002 0.000 0.912 377 D HN 0.389 nan 8.370 nan 0.000 0.524 378 T N 0.708 115.239 114.554 -0.038 0.000 2.933 378 T HA 0.051 4.368 4.350 -0.054 0.000 0.306 378 T C 1.536 176.218 174.700 -0.029 0.000 1.045 378 T CA 0.291 62.363 62.100 -0.048 0.000 1.143 378 T CB 0.980 69.802 68.868 -0.077 0.000 1.003 378 T HN 0.037 nan 8.240 nan 0.000 0.540 379 L N 1.696 122.904 121.223 -0.026 0.000 2.781 379 L HA 0.416 4.723 4.340 -0.054 0.000 0.245 379 L C 1.142 178.014 176.870 0.003 0.000 1.118 379 L CA -0.163 54.674 54.840 -0.005 0.000 0.918 379 L CB 0.530 42.588 42.059 -0.002 0.000 1.246 379 L HN 0.803 nan 8.230 nan 0.000 0.526 380 G N 0.065 108.871 108.800 0.010 0.000 2.601 380 G HA2 0.571 4.499 3.960 -0.054 0.000 0.291 380 G HA3 0.571 4.499 3.960 -0.054 0.000 0.291 380 G C -1.856 173.093 174.900 0.081 0.000 1.456 380 G CA -0.355 44.766 45.100 0.036 0.000 0.804 380 G HN -0.177 nan 8.290 nan 0.000 0.499 381 M N 0.386 120.038 119.600 0.088 0.000 2.413 381 M HA 0.697 5.144 4.480 -0.054 0.000 0.287 381 M C -1.545 174.824 176.300 0.115 0.000 1.186 381 M CA -0.566 54.801 55.300 0.112 0.000 0.927 381 M CB 2.204 34.845 32.600 0.067 0.000 1.715 381 M HN 1.556 nan 8.290 nan 0.000 0.478 382 A N 2.496 125.387 122.820 0.117 0.000 2.589 382 A HA 0.634 4.921 4.320 -0.054 0.000 0.296 382 A C -1.694 175.896 177.584 0.009 0.000 1.062 382 A CA -0.835 51.259 52.037 0.095 0.000 0.686 382 A CB 1.343 20.435 19.000 0.154 0.000 1.282 382 A HN 0.746 nan 8.150 nan 0.000 0.404 383 D N 0.377 120.783 120.400 0.010 0.000 2.378 383 D HA 0.309 4.917 4.640 -0.054 0.000 0.238 383 D C 0.030 176.298 176.300 -0.052 0.000 1.180 383 D CA 0.388 54.367 54.000 -0.035 0.000 0.895 383 D CB 0.862 41.657 40.800 -0.007 0.000 1.192 383 D HN 0.210 nan 8.370 nan 0.000 0.438 384 V N 0.832 120.688 119.914 -0.097 0.000 2.364 384 V HA 0.489 4.577 4.120 -0.054 0.000 0.272 384 V C 1.209 177.270 176.094 -0.055 0.000 1.036 384 V CA 0.292 62.536 62.300 -0.094 0.000 0.880 384 V CB 0.658 32.387 31.823 -0.157 0.000 0.991 384 V HN 0.886 nan 8.190 nan 0.000 0.460 385 G N 4.096 112.862 108.800 -0.056 0.000 2.141 385 G HA2 -0.249 3.678 3.960 -0.054 0.000 0.231 385 G HA3 -0.249 3.678 3.960 -0.054 0.000 0.231 385 G C 0.571 175.593 174.900 0.204 0.000 0.984 385 G CA 0.311 45.457 45.100 0.076 0.000 0.660 385 G HN 0.988 nan 8.290 nan 0.000 0.525 386 T N -1.465 113.150 114.554 0.101 0.000 3.206 386 T HA 0.439 4.757 4.350 -0.054 0.000 0.253 386 T C 2.040 176.816 174.700 0.127 0.000 1.042 386 T CA 0.515 62.672 62.100 0.096 0.000 0.931 386 T CB 0.333 69.230 68.868 0.048 0.000 1.029 386 T HN 0.438 nan 8.240 nan 0.000 0.564 387 I N 0.346 121.026 120.570 0.182 0.000 2.423 387 I HA -0.121 4.017 4.170 -0.054 0.000 0.254 387 I C 1.093 177.305 176.117 0.159 0.000 1.151 387 I CA 1.027 62.425 61.300 0.162 0.000 1.421 387 I CB 0.080 38.177 38.000 0.161 0.000 1.079 387 I HN 0.371 nan 8.210 nan 0.000 0.431 388 c N 0.356 119.056 118.600 0.167 0.000 2.760 388 c HA 0.321 4.858 4.570 -0.054 0.000 0.293 388 c C 0.774 174.920 174.090 0.093 0.000 1.383 388 c CA -0.420 55.984 56.329 0.125 0.000 1.771 388 c CB -1.290 41.285 42.510 0.109 0.000 2.353 388 c HN 0.266 nan 8.230 nan 0.000 0.578 389 S N 2.598 118.348 115.700 0.084 0.000 2.512 389 S HA 0.211 4.648 4.470 -0.054 0.000 0.291 389 S C -1.701 172.935 174.600 0.060 0.000 1.151 389 S CA -0.456 57.775 58.200 0.052 0.000 1.120 389 S CB 0.909 64.125 63.200 0.027 0.000 1.029 389 S HN 0.279 nan 8.310 nan 0.000 0.485 390 P HA -0.206 nan 4.420 nan 0.000 0.216 390 P C 1.617 178.995 177.300 0.129 0.000 1.150 390 P CA 0.959 64.137 63.100 0.131 0.000 0.843 390 P CB 0.142 31.956 31.700 0.190 0.000 0.787 391 E N -0.673 119.513 120.200 -0.023 0.000 2.338 391 E HA -0.139 4.178 4.350 -0.054 0.000 0.197 391 E C 1.149 177.716 176.600 -0.054 0.000 1.007 391 E CA 1.028 57.315 56.400 -0.188 0.000 0.849 391 E CB -0.357 29.071 29.700 -0.453 0.000 0.774 391 E HN 0.206 nan 8.360 nan 0.000 0.506 392 R N 0.605 121.100 120.500 -0.008 0.000 2.565 392 R HA 0.187 4.495 4.340 -0.054 0.000 0.347 392 R C 0.121 176.452 176.300 0.053 0.000 1.010 392 R CA -0.042 56.069 56.100 0.018 0.000 1.126 392 R CB 0.547 30.849 30.300 0.004 0.000 1.331 392 R HN -0.036 nan 8.270 nan 0.000 0.552 393 S N 1.486 117.229 115.700 0.072 0.000 3.363 393 S HA 0.277 4.714 4.470 -0.054 0.000 0.267 393 S C -0.134 174.537 174.600 0.117 0.000 1.288 393 S CA -0.392 57.866 58.200 0.097 0.000 0.948 393 S CB -0.785 62.480 63.200 0.108 0.000 1.397 393 S HN 0.392 nan 8.310 nan 0.000 0.493 394 c N 1.640 120.317 118.600 0.128 0.000 3.171 394 c HA 0.955 5.492 4.570 -0.054 0.000 0.336 394 c C -0.347 173.867 174.090 0.207 0.000 1.198 394 c CA -1.049 55.400 56.329 0.200 0.000 1.319 394 c CB 0.566 43.171 42.510 0.158 0.000 1.682 394 c HN 0.792 nan 8.230 nan 0.000 0.497 395 A N 0.987 123.950 122.820 0.238 0.000 2.556 395 A HA 0.987 5.274 4.320 -0.054 0.000 0.294 395 A C -0.658 176.924 177.584 -0.003 0.000 1.091 395 A CA -0.223 51.884 52.037 0.115 0.000 0.704 395 A CB 1.416 20.455 19.000 0.065 0.000 1.300 395 A HN 2.428 nan 8.150 nan 0.000 0.406 396 V N -0.565 119.315 119.914 -0.057 0.000 2.555 396 V HA 0.845 4.932 4.120 -0.054 0.000 0.302 396 V C -0.823 175.166 176.094 -0.175 0.000 1.038 396 V CA -0.745 61.441 62.300 -0.189 0.000 0.887 396 V CB 1.408 33.157 31.823 -0.125 0.000 0.991 396 V HN 0.639 nan 8.190 nan 0.000 0.434 397 I N 2.855 123.261 120.570 -0.273 0.000 2.466 397 I HA 0.480 4.617 4.170 -0.054 0.000 0.289 397 I C -0.068 176.006 176.117 -0.072 0.000 1.026 397 I CA -0.302 60.881 61.300 -0.194 0.000 1.078 397 I CB 1.878 39.640 38.000 -0.396 0.000 1.249 397 I HN 0.960 nan 8.210 nan 0.000 0.429 398 E N 4.565 124.766 120.200 0.002 0.000 2.105 398 E HA 0.067 4.385 4.350 -0.054 0.000 0.285 398 E C -0.628 176.044 176.600 0.120 0.000 1.055 398 E CA -0.416 56.013 56.400 0.049 0.000 0.843 398 E CB 0.762 30.481 29.700 0.032 0.000 1.067 398 E HN 0.503 nan 8.360 nan 0.000 0.398 399 D N 4.078 124.587 120.400 0.182 0.000 2.359 399 D HA -0.034 4.573 4.640 -0.054 0.000 0.250 399 D C 0.170 176.571 176.300 0.169 0.000 1.264 399 D CA -0.280 53.867 54.000 0.246 0.000 0.911 399 D CB 0.718 41.727 40.800 0.348 0.000 1.056 399 D HN 0.447 nan 8.370 nan 0.000 0.499 400 D N 2.596 123.083 120.400 0.145 0.000 2.339 400 D HA 0.118 4.725 4.640 -0.054 0.000 0.217 400 D C 1.642 177.976 176.300 0.058 0.000 1.050 400 D CA 0.334 54.391 54.000 0.095 0.000 0.856 400 D CB -0.205 40.666 40.800 0.118 0.000 0.922 400 D HN 0.539 nan 8.370 nan 0.000 0.518 401 G N 0.689 109.556 108.800 0.112 0.000 2.189 401 G HA2 -0.335 3.592 3.960 -0.054 0.000 0.267 401 G HA3 -0.335 3.592 3.960 -0.054 0.000 0.267 401 G C 0.832 175.728 174.900 -0.006 0.000 0.975 401 G CA 0.940 46.102 45.100 0.104 0.000 0.644 401 G HN 0.550 nan 8.290 nan 0.000 0.537 402 L N -4.680 116.459 121.223 -0.140 0.000 2.766 402 L HA 0.528 4.835 4.340 -0.054 0.000 0.241 402 L C 1.554 178.064 176.870 -0.599 0.000 1.080 402 L CA 0.197 54.796 54.840 -0.402 0.000 0.909 402 L CB -0.007 41.728 42.059 -0.540 0.000 1.277 402 L HN 0.106 nan 8.230 nan 0.000 0.510 403 H N 0.357 119.419 119.070 -0.012 0.000 2.923 403 H HA 0.459 4.975 4.556 -0.067 0.000 0.268 403 H C 1.918 177.229 175.328 -0.028 0.000 1.148 403 H CA 0.473 56.499 56.048 -0.037 0.000 1.146 403 H CB 0.936 30.727 29.762 0.050 0.000 1.607 403 H HN 0.334 nan 8.280 nan 0.000 0.566 404 A N 1.469 124.328 122.820 0.065 0.000 1.933 404 A HA -0.083 4.205 4.320 -0.054 0.000 0.218 404 A C 2.565 180.201 177.584 0.087 0.000 1.175 404 A CA 1.653 53.763 52.037 0.122 0.000 0.628 404 A CB -0.484 18.622 19.000 0.177 0.000 0.814 404 A HN 0.378 nan 8.150 nan 0.000 0.444 405 A N -0.977 121.809 122.820 -0.056 0.000 1.898 405 A HA -0.013 4.274 4.320 -0.054 0.000 0.216 405 A C 2.067 179.723 177.584 0.121 0.000 1.181 405 A CA 1.298 53.311 52.037 -0.041 0.000 0.620 405 A CB -0.781 18.106 19.000 -0.188 0.000 0.819 405 A HN 0.564 nan 8.150 nan 0.000 0.442 406 F N 0.320 120.291 119.950 0.035 0.000 2.134 406 F HA -0.175 4.248 4.527 -0.173 0.000 0.299 406 F C 2.775 178.605 175.800 0.050 0.000 1.097 406 F CA 1.135 59.138 58.000 0.005 0.000 1.264 406 F CB -0.527 38.463 39.000 -0.017 0.000 1.001 406 F HN 0.171 nan 8.300 nan 0.000 0.479 407 T N 0.004 114.709 114.554 0.252 0.000 2.746 407 T HA -0.157 4.160 4.350 -0.054 0.000 0.267 407 T C 2.094 176.912 174.700 0.197 0.000 1.039 407 T CA 1.176 63.380 62.100 0.173 0.000 1.142 407 T CB -0.600 68.339 68.868 0.118 0.000 0.866 407 T HN 0.015 nan 8.240 nan 0.000 0.444 408 V N 1.828 121.853 119.914 0.186 0.000 2.255 408 V HA -0.225 3.862 4.120 -0.054 0.000 0.247 408 V C 2.924 179.175 176.094 0.262 0.000 1.051 408 V CA 1.879 64.286 62.300 0.179 0.000 1.018 408 V CB -1.275 30.669 31.823 0.202 0.000 0.641 408 V HN 0.553 nan 8.190 nan 0.000 0.445 409 A N -0.762 122.248 122.820 0.316 0.000 1.908 409 A HA -0.328 3.959 4.320 -0.054 0.000 0.218 409 A C 2.083 179.907 177.584 0.400 0.000 1.181 409 A CA 2.456 54.753 52.037 0.432 0.000 0.627 409 A CB -0.918 18.226 19.000 0.240 0.000 0.818 409 A HN 0.790 nan 8.150 nan 0.000 0.445 410 H N -0.343 118.828 119.070 0.168 0.000 2.321 410 H HA -0.112 4.407 4.556 -0.063 0.000 0.300 410 H C 2.000 177.352 175.328 0.040 0.000 1.087 410 H CA 1.981 58.076 56.048 0.078 0.000 1.319 410 H CB 0.123 29.909 29.762 0.040 0.000 1.379 410 H HN 0.410 nan 8.280 nan 0.000 0.501 411 E N 0.465 120.820 120.200 0.257 0.000 2.072 411 E HA -0.109 4.208 4.350 -0.054 0.000 0.190 411 E C 2.578 179.264 176.600 0.144 0.000 0.982 411 E CA 0.939 57.474 56.400 0.225 0.000 0.803 411 E CB -0.218 29.606 29.700 0.207 0.000 0.755 411 E HN 0.613 nan 8.360 nan 0.000 0.453 412 I N 1.217 121.880 120.570 0.156 0.000 2.248 412 I HA -0.225 3.912 4.170 -0.054 0.000 0.248 412 I C 2.452 178.622 176.117 0.087 0.000 1.107 412 I CA 1.334 62.703 61.300 0.114 0.000 1.373 412 I CB -0.659 37.407 38.000 0.111 0.000 1.055 412 I HN 0.122 nan 8.210 nan 0.000 0.418 413 G N 0.205 109.087 108.800 0.137 0.000 2.446 413 G HA2 -0.274 3.654 3.960 -0.054 0.000 0.217 413 G HA3 -0.274 3.654 3.960 -0.054 0.000 0.217 413 G C 1.487 176.294 174.900 -0.154 0.000 1.168 413 G CA 0.806 45.899 45.100 -0.012 0.000 0.771 413 G HN 0.343 nan 8.290 nan 0.000 0.551 414 H N 0.620 119.623 119.070 -0.110 0.000 2.289 414 H HA -0.017 4.511 4.556 -0.047 0.000 0.296 414 H C 2.803 178.034 175.328 -0.162 0.000 1.091 414 H CA 1.254 57.214 56.048 -0.147 0.000 1.274 414 H CB -0.665 29.041 29.762 -0.094 0.000 1.364 414 H HN 0.259 nan 8.280 nan 0.000 0.490 415 L N 0.305 121.545 121.223 0.029 0.000 2.081 415 L HA -0.187 4.120 4.340 -0.054 0.000 0.212 415 L C 2.069 178.832 176.870 -0.178 0.000 1.080 415 L CA 0.855 55.681 54.840 -0.022 0.000 0.754 415 L CB -0.427 41.648 42.059 0.027 0.000 0.893 415 L HN 0.150 nan 8.230 nan 0.000 0.433 416 L N -0.213 120.827 121.223 -0.305 0.000 2.645 416 L HA 0.115 4.422 4.340 -0.054 0.000 0.235 416 L C 1.329 177.413 176.870 -1.309 0.000 1.150 416 L CA 0.494 54.928 54.840 -0.677 0.000 0.911 416 L CB -0.371 41.480 42.059 -0.348 0.000 1.077 416 L HN 0.483 nan 8.230 nan 0.000 0.438 417 G N -0.252 108.017 108.800 -0.885 0.000 2.157 417 G HA2 -0.239 3.689 3.960 -0.054 0.000 0.239 417 G HA3 -0.239 3.689 3.960 -0.054 0.000 0.239 417 G C 0.154 174.877 174.900 -0.295 0.000 0.982 417 G CA -0.456 44.249 45.100 -0.659 0.000 0.650 417 G HN 0.201 nan 8.290 nan 0.000 0.527 418 L N 1.632 122.721 121.223 -0.223 0.000 2.349 418 L HA 0.556 4.864 4.340 -0.054 0.000 0.275 418 L C 0.869 177.725 176.870 -0.022 0.000 1.115 418 L CA -0.450 54.322 54.840 -0.113 0.000 0.820 418 L CB 1.425 43.401 42.059 -0.139 0.000 1.135 418 L HN 0.147 nan 8.230 nan 0.000 0.445 419 S N 0.170 115.853 115.700 -0.029 0.000 2.693 419 S HA 0.316 4.753 4.470 -0.054 0.000 0.276 419 S C -0.256 174.415 174.600 0.118 0.000 1.192 419 S CA -0.653 57.538 58.200 -0.014 0.000 0.994 419 S CB 0.614 63.790 63.200 -0.040 0.000 1.012 419 S HN 0.479 nan 8.310 nan 0.000 0.550 420 H N 0.779 119.964 119.070 0.190 0.000 2.815 420 H HA 0.042 4.565 4.556 -0.055 0.000 0.350 420 H C 0.440 175.859 175.328 0.152 0.000 1.080 420 H CA -0.429 55.722 56.048 0.172 0.000 1.433 420 H CB 0.504 30.381 29.762 0.192 0.000 1.432 420 H HN 0.553 nan 8.280 nan 0.000 0.592 421 D N 1.253 121.801 120.400 0.247 0.000 2.218 421 D HA -0.140 4.467 4.640 -0.054 0.000 0.204 421 D C 1.033 177.413 176.300 0.134 0.000 0.976 421 D CA 1.154 55.245 54.000 0.151 0.000 0.853 421 D CB -0.068 40.778 40.800 0.076 0.000 0.939 421 D HN 0.685 nan 8.370 nan 0.000 0.481 422 D N 0.251 120.735 120.400 0.140 0.000 2.395 422 D HA -0.031 4.576 4.640 -0.054 0.000 0.226 422 D C 0.234 176.618 176.300 0.141 0.000 1.146 422 D CA -0.141 53.922 54.000 0.105 0.000 0.830 422 D CB -0.312 40.520 40.800 0.052 0.000 0.958 422 D HN -0.038 nan 8.370 nan 0.000 0.501 423 S N -0.455 115.366 115.700 0.200 0.000 2.617 423 S HA 0.232 4.670 4.470 -0.054 0.000 0.269 423 S C 1.082 175.784 174.600 0.170 0.000 1.292 423 S CA -0.698 57.624 58.200 0.203 0.000 1.010 423 S CB 2.572 65.924 63.200 0.253 0.000 0.944 423 S HN -0.116 nan 8.310 nan 0.000 0.536 424 K N 0.509 120.997 120.400 0.146 0.000 2.147 424 K HA -0.044 4.243 4.320 -0.054 0.000 0.205 424 K C 1.552 178.233 176.600 0.135 0.000 1.049 424 K CA 1.378 57.734 56.287 0.114 0.000 0.936 424 K CB -0.775 31.779 32.500 0.090 0.000 0.722 424 K HN 0.686 nan 8.250 nan 0.000 0.446 425 F N 0.309 120.292 119.950 0.055 0.000 2.065 425 F HA -0.335 4.158 4.527 -0.057 0.000 0.298 425 F C 1.983 177.839 175.800 0.093 0.000 1.112 425 F CA 1.860 59.895 58.000 0.058 0.000 1.212 425 F CB -0.760 38.272 39.000 0.054 0.000 0.975 425 F HN 0.068 nan 8.300 nan 0.000 0.476 426 c N 0.341 119.019 118.600 0.130 0.000 2.429 426 c HA -0.165 4.373 4.570 -0.054 0.000 0.277 426 c C 2.742 176.881 174.090 0.082 0.000 1.262 426 c CA 1.363 57.752 56.329 0.101 0.000 1.733 426 c CB -1.236 41.407 42.510 0.222 0.000 2.010 426 c HN 0.640 nan 8.230 nan 0.000 0.483 427 E N 0.821 121.063 120.200 0.068 0.000 2.058 427 E HA -0.239 4.078 4.350 -0.054 0.000 0.194 427 E C 1.963 178.562 176.600 -0.002 0.000 0.997 427 E CA 1.393 57.823 56.400 0.051 0.000 0.801 427 E CB -0.101 29.627 29.700 0.047 0.000 0.746 427 E HN 0.648 nan 8.360 nan 0.000 0.450 428 E N -0.741 119.423 120.200 -0.060 0.000 2.208 428 E HA -0.100 4.218 4.350 -0.054 0.000 0.193 428 E C 1.943 178.419 176.600 -0.207 0.000 0.988 428 E CA 1.242 57.578 56.400 -0.106 0.000 0.828 428 E CB 0.147 29.795 29.700 -0.087 0.000 0.763 428 E HN 0.241 nan 8.360 nan 0.000 0.478 429 T N -0.093 114.260 114.554 -0.335 0.000 2.812 429 T HA -0.046 4.272 4.350 -0.054 0.000 0.264 429 T C 1.094 175.405 174.700 -0.648 0.000 1.042 429 T CA 0.967 62.729 62.100 -0.563 0.000 1.140 429 T CB -0.038 68.357 68.868 -0.788 0.000 0.870 429 T HN 0.115 nan 8.240 nan 0.000 0.445 430 F N -0.390 119.486 119.950 -0.123 0.000 2.746 430 F HA 0.426 4.925 4.527 -0.047 0.000 0.313 430 F C 1.911 177.683 175.800 -0.048 0.000 1.095 430 F CA 0.035 57.993 58.000 -0.070 0.000 1.224 430 F CB 0.499 39.467 39.000 -0.053 0.000 1.060 430 F HN 0.264 nan 8.300 nan 0.000 0.584 431 G N 0.809 109.660 108.800 0.084 0.000 2.176 431 G HA2 -0.217 3.711 3.960 -0.054 0.000 0.253 431 G HA3 -0.217 3.711 3.960 -0.054 0.000 0.253 431 G C 0.235 175.170 174.900 0.058 0.000 0.979 431 G CA 0.313 45.442 45.100 0.048 0.000 0.641 431 G HN 0.701 nan 8.290 nan 0.000 0.530 432 S N -1.501 114.251 115.700 0.087 0.000 2.643 432 S HA 0.858 5.295 4.470 -0.054 0.000 0.270 432 S C -0.643 173.992 174.600 0.058 0.000 1.166 432 S CA 0.604 58.838 58.200 0.057 0.000 0.815 432 S CB 2.078 65.302 63.200 0.039 0.000 1.139 432 S HN 1.761 nan 8.310 nan 0.000 0.472 433 T N -1.447 113.125 114.554 0.030 0.000 2.907 433 T HA 0.715 5.032 4.350 -0.054 0.000 0.292 433 T C -1.117 173.577 174.700 -0.010 0.000 1.043 433 T CA -0.723 61.389 62.100 0.021 0.000 1.003 433 T CB 1.721 70.611 68.868 0.037 0.000 1.084 433 T HN 0.701 nan 8.240 nan 0.000 0.483 434 E N 1.540 121.724 120.200 -0.027 0.000 2.151 434 E HA 0.334 4.652 4.350 -0.054 0.000 0.275 434 E C -0.680 175.894 176.600 -0.042 0.000 0.936 434 E CA -0.843 55.530 56.400 -0.046 0.000 0.777 434 E CB 1.029 30.685 29.700 -0.073 0.000 1.108 434 E HN 0.604 nan 8.360 nan 0.000 0.401 435 D N 2.257 122.627 120.400 -0.050 0.000 2.388 435 D HA 0.164 4.771 4.640 -0.054 0.000 0.254 435 D C -0.006 176.241 176.300 -0.089 0.000 1.111 435 D CA -0.496 53.468 54.000 -0.060 0.000 0.993 435 D CB 0.987 41.756 40.800 -0.052 0.000 1.118 435 D HN 0.347 nan 8.370 nan 0.000 0.502 436 K N -0.739 119.596 120.400 -0.108 0.000 3.160 436 K HA -0.165 4.122 4.320 -0.054 0.000 0.280 436 K C -0.260 176.215 176.600 -0.209 0.000 1.154 436 K CA 0.782 56.979 56.287 -0.151 0.000 0.822 436 K CB -0.509 31.914 32.500 -0.128 0.000 1.239 436 K HN 0.260 nan 8.250 nan 0.000 0.489 437 R N -0.196 120.187 120.500 -0.195 0.000 2.856 437 R HA 0.353 4.661 4.340 -0.054 0.000 0.258 437 R C 1.349 177.481 176.300 -0.280 0.000 1.066 437 R CA -0.888 55.059 56.100 -0.254 0.000 1.045 437 R CB 0.175 30.384 30.300 -0.151 0.000 1.178 437 R HN -0.018 nan 8.270 nan 0.000 0.499 438 L N 0.719 121.690 121.223 -0.420 0.000 2.131 438 L HA -0.066 4.241 4.340 -0.054 0.000 0.210 438 L C 1.487 178.344 176.870 -0.022 0.000 1.092 438 L CA 1.131 55.724 54.840 -0.412 0.000 0.759 438 L CB -0.104 41.413 42.059 -0.903 0.000 0.903 438 L HN 0.334 nan 8.230 nan 0.000 0.435 439 M N -0.782 118.845 119.600 0.044 0.000 2.568 439 M HA 0.089 4.536 4.480 -0.054 0.000 0.226 439 M C 0.968 177.384 176.300 0.193 0.000 1.148 439 M CA 0.092 55.459 55.300 0.112 0.000 1.007 439 M CB -0.922 31.725 32.600 0.079 0.000 1.651 439 M HN 0.008 nan 8.290 nan 0.000 0.488 440 S N 1.079 116.824 115.700 0.074 0.000 2.558 440 S HA 0.002 4.440 4.470 -0.054 0.000 0.293 440 S C 1.506 176.039 174.600 -0.111 0.000 1.292 440 S CA 0.463 58.654 58.200 -0.016 0.000 1.063 440 S CB 0.588 63.737 63.200 -0.085 0.000 0.831 440 S HN 0.603 nan 8.310 nan 0.000 0.499 441 S N 4.741 120.257 115.700 -0.306 0.000 2.447 441 S HA -0.000 4.437 4.470 -0.054 0.000 0.233 441 S C 0.886 175.293 174.600 -0.322 0.000 1.006 441 S CA 0.335 58.149 58.200 -0.644 0.000 0.957 441 S CB -0.519 62.377 63.200 -0.508 0.000 0.773 441 S HN 0.763 nan 8.310 nan 0.000 0.507 442 I N -0.639 119.804 120.570 -0.210 0.000 2.493 442 I HA 0.501 4.638 4.170 -0.054 0.000 0.298 442 I C -0.165 175.844 176.117 -0.180 0.000 0.998 442 I CA -1.452 59.748 61.300 -0.167 0.000 1.137 442 I CB 1.211 39.144 38.000 -0.112 0.000 1.310 442 I HN 0.119 nan 8.210 nan 0.000 0.445 443 L N 6.161 127.268 121.223 -0.193 0.000 2.640 443 L HA 0.095 4.403 4.340 -0.054 0.000 0.280 443 L C 0.200 176.967 176.870 -0.173 0.000 1.229 443 L CA 0.796 55.505 54.840 -0.218 0.000 0.919 443 L CB 0.243 42.127 42.059 -0.291 0.000 1.168 443 L HN 1.041 nan 8.230 nan 0.000 0.496 444 T N 0.288 114.747 114.554 -0.158 0.000 2.864 444 T HA 0.412 4.729 4.350 -0.054 0.000 0.299 444 T C -0.181 174.456 174.700 -0.105 0.000 1.166 444 T CA -0.403 61.623 62.100 -0.123 0.000 1.007 444 T CB 1.475 70.265 68.868 -0.131 0.000 1.219 444 T HN 0.642 nan 8.240 nan 0.000 0.506 445 S N 1.175 116.834 115.700 -0.068 0.000 2.566 445 S HA 0.429 4.867 4.470 -0.054 0.000 0.280 445 S C -0.042 174.456 174.600 -0.171 0.000 1.343 445 S CA -0.676 57.492 58.200 -0.054 0.000 1.036 445 S CB -0.270 62.915 63.200 -0.025 0.000 0.866 445 S HN 0.658 nan 8.310 nan 0.000 0.526 446 I N 1.803 122.234 120.570 -0.231 0.000 2.433 446 I HA 0.323 4.460 4.170 -0.054 0.000 0.292 446 I C -0.229 175.738 176.117 -0.250 0.000 1.001 446 I CA -0.682 60.384 61.300 -0.389 0.000 1.119 446 I CB 1.505 39.000 38.000 -0.841 0.000 1.289 446 I HN 0.783 nan 8.210 nan 0.000 0.438 447 D N 4.583 124.837 120.400 -0.243 0.000 2.344 447 D HA 0.354 4.961 4.640 -0.054 0.000 0.253 447 D C 1.165 177.339 176.300 -0.210 0.000 1.255 447 D CA 0.024 53.919 54.000 -0.176 0.000 0.894 447 D CB 1.293 42.004 40.800 -0.148 0.000 1.067 447 D HN 0.637 nan 8.370 nan 0.000 0.492 448 A N 2.943 125.683 122.820 -0.133 0.000 2.032 448 A HA -0.191 4.097 4.320 -0.054 0.000 0.221 448 A C 2.061 179.594 177.584 -0.085 0.000 1.165 448 A CA 1.892 53.867 52.037 -0.103 0.000 0.645 448 A CB -0.433 18.561 19.000 -0.010 0.000 0.807 448 A HN 0.578 nan 8.150 nan 0.000 0.453 449 S N -2.100 113.568 115.700 -0.053 0.000 2.528 449 S HA 0.168 4.606 4.470 -0.054 0.000 0.219 449 S C 0.714 175.301 174.600 -0.021 0.000 0.985 449 S CA 0.645 58.886 58.200 0.068 0.000 0.914 449 S CB 0.032 63.264 63.200 0.053 0.000 0.776 449 S HN 0.457 nan 8.310 nan 0.000 0.526 450 K N 1.568 121.816 120.400 -0.253 0.000 2.984 450 K HA 0.278 4.565 4.320 -0.054 0.000 0.211 450 K C -2.742 173.607 176.600 -0.419 0.000 1.174 450 K CA -1.339 54.761 56.287 -0.312 0.000 0.978 450 K CB 1.460 33.894 32.500 -0.110 0.000 1.212 450 K HN 0.009 nan 8.250 nan 0.000 0.589 451 P HA -0.049 nan 4.420 nan 0.000 0.229 451 P C -0.641 176.182 177.300 -0.796 0.000 1.160 451 P CA 0.467 63.103 63.100 -0.774 0.000 0.777 451 P CB 0.144 31.260 31.700 -0.973 0.000 0.814 452 W N 0.831 121.964 121.300 -0.277 0.000 2.632 452 W HA 0.382 5.080 4.660 0.063 0.000 0.328 452 W C 0.678 177.106 176.519 -0.153 0.000 1.044 452 W CA -0.771 56.456 57.345 -0.197 0.000 1.225 452 W CB 1.137 30.501 29.460 -0.160 0.000 1.396 452 W HN -0.243 nan 8.180 nan 0.000 0.499 453 S N 1.104 116.881 115.700 0.128 0.000 2.614 453 S HA 0.191 4.628 4.470 -0.054 0.000 0.265 453 S C 1.156 175.731 174.600 -0.042 0.000 1.303 453 S CA -0.516 57.684 58.200 -0.001 0.000 1.000 453 S CB 1.621 64.807 63.200 -0.024 0.000 0.935 453 S HN 0.559 nan 8.310 nan 0.000 0.551 454 K N 0.304 120.599 120.400 -0.175 0.000 2.097 454 K HA -0.082 4.205 4.320 -0.054 0.000 0.206 454 K C 2.212 178.596 176.600 -0.361 0.000 1.049 454 K CA 1.742 57.854 56.287 -0.292 0.000 0.933 454 K CB -1.176 31.033 32.500 -0.486 0.000 0.717 454 K HN 0.716 nan 8.250 nan 0.000 0.442 455 c N 0.264 118.623 118.600 -0.402 0.000 2.413 455 c HA -0.116 4.421 4.570 -0.054 0.000 0.276 455 c C 2.468 176.627 174.090 0.116 0.000 1.248 455 c CA 1.764 58.051 56.329 -0.070 0.000 1.742 455 c CB -1.195 41.351 42.510 0.059 0.000 2.017 455 c HN 0.626 nan 8.230 nan 0.000 0.481 456 T N 0.615 115.205 114.554 0.060 0.000 2.674 456 T HA -0.169 4.149 4.350 -0.054 0.000 0.265 456 T C 2.040 176.740 174.700 0.000 0.000 1.039 456 T CA 2.305 64.432 62.100 0.045 0.000 1.150 456 T CB -0.481 68.433 68.868 0.077 0.000 0.864 456 T HN 0.842 nan 8.240 nan 0.000 0.427 457 S N 1.918 117.615 115.700 -0.005 0.000 2.368 457 S HA -0.033 4.405 4.470 -0.054 0.000 0.225 457 S C 2.410 177.045 174.600 0.057 0.000 1.030 457 S CA 1.138 59.334 58.200 -0.008 0.000 0.999 457 S CB -0.668 62.535 63.200 0.005 0.000 0.844 457 S HN 0.492 nan 8.310 nan 0.000 0.459 458 A N 1.606 124.500 122.820 0.124 0.000 1.930 458 A HA 0.007 4.295 4.320 -0.054 0.000 0.217 458 A C 2.428 180.130 177.584 0.197 0.000 1.175 458 A CA 1.978 54.136 52.037 0.203 0.000 0.627 458 A CB -1.535 17.703 19.000 0.397 0.000 0.815 458 A HN 0.588 nan 8.150 nan 0.000 0.443 459 T N 0.382 115.063 114.554 0.211 0.000 2.812 459 T HA -0.041 4.277 4.350 -0.054 0.000 0.264 459 T C 1.817 176.614 174.700 0.160 0.000 1.042 459 T CA 1.166 63.398 62.100 0.220 0.000 1.140 459 T CB -0.242 68.771 68.868 0.243 0.000 0.870 459 T HN 0.292 nan 8.240 nan 0.000 0.445 460 I N 1.875 122.493 120.570 0.079 0.000 2.163 460 I HA -0.180 3.957 4.170 -0.054 0.000 0.243 460 I C 2.649 178.852 176.117 0.144 0.000 1.085 460 I CA 1.601 62.941 61.300 0.066 0.000 1.347 460 I CB -1.593 36.384 38.000 -0.040 0.000 1.044 460 I HN 0.276 nan 8.210 nan 0.000 0.408 461 T N 0.691 115.310 114.554 0.107 0.000 2.665 461 T HA -0.207 4.111 4.350 -0.054 0.000 0.268 461 T C 1.781 176.549 174.700 0.113 0.000 1.035 461 T CA 1.472 63.632 62.100 0.099 0.000 1.151 461 T CB -0.246 68.671 68.868 0.082 0.000 0.862 461 T HN 0.405 nan 8.240 nan 0.000 0.438 462 E N 0.022 120.306 120.200 0.140 0.000 2.077 462 E HA -0.094 4.223 4.350 -0.054 0.000 0.193 462 E C 1.968 178.660 176.600 0.154 0.000 0.989 462 E CA 0.851 57.331 56.400 0.133 0.000 0.800 462 E CB -0.299 29.495 29.700 0.157 0.000 0.746 462 E HN 0.501 nan 8.360 nan 0.000 0.452 463 F N 1.673 121.665 119.950 0.071 0.000 2.095 463 F HA -0.189 4.308 4.527 -0.050 0.000 0.298 463 F C 2.051 177.871 175.800 0.034 0.000 1.104 463 F CA 1.327 59.392 58.000 0.107 0.000 1.232 463 F CB -0.116 38.945 39.000 0.102 0.000 0.987 463 F HN -0.104 nan 8.300 nan 0.000 0.475 464 L N -0.358 120.955 121.223 0.150 0.000 2.109 464 L HA -0.174 4.134 4.340 -0.054 0.000 0.207 464 L C 2.050 178.866 176.870 -0.090 0.000 1.086 464 L CA 1.206 56.054 54.840 0.014 0.000 0.760 464 L CB -0.811 41.308 42.059 0.099 0.000 0.910 464 L HN 0.039 nan 8.230 nan 0.000 0.437 465 D N 0.018 120.387 120.400 -0.051 0.000 2.178 465 D HA -0.152 4.456 4.640 -0.054 0.000 0.202 465 D C 1.452 177.660 176.300 -0.154 0.000 0.974 465 D CA 1.030 54.986 54.000 -0.073 0.000 0.841 465 D CB -0.099 40.687 40.800 -0.024 0.000 0.953 465 D HN 0.248 nan 8.370 nan 0.000 0.478 466 D N -0.743 119.509 120.400 -0.245 0.000 2.363 466 D HA 0.112 4.720 4.640 -0.054 0.000 0.226 466 D C 1.358 177.225 176.300 -0.721 0.000 1.020 466 D CA 0.665 54.414 54.000 -0.417 0.000 0.892 466 D CB 0.300 40.860 40.800 -0.400 0.000 0.900 466 D HN 0.262 nan 8.370 nan 0.000 0.531 467 G N 0.478 108.936 108.800 -0.570 0.000 2.132 467 G HA2 -0.298 3.629 3.960 -0.054 0.000 0.228 467 G HA3 -0.298 3.629 3.960 -0.054 0.000 0.228 467 G C 0.552 175.174 174.900 -0.463 0.000 1.000 467 G CA 0.085 44.924 45.100 -0.434 0.000 0.693 467 G HN 0.504 nan 8.290 nan 0.000 0.515 468 H N -0.531 118.236 119.070 -0.506 0.000 2.539 468 H HA 0.382 4.904 4.556 -0.055 0.000 0.269 468 H C 2.174 177.219 175.328 -0.473 0.000 0.980 468 H CA 0.507 56.145 56.048 -0.683 0.000 1.152 468 H CB 0.860 29.809 29.762 -1.354 0.000 1.407 468 H HN 0.374 nan 8.280 nan 0.000 0.564 469 G N -0.268 108.417 108.800 -0.193 0.000 3.899 469 G HA2 -0.055 3.873 3.960 -0.054 0.000 0.293 469 G HA3 -0.055 3.873 3.960 -0.054 0.000 0.293 469 G C 0.583 175.501 174.900 0.029 0.000 1.054 469 G CA -0.333 44.806 45.100 0.065 0.000 0.846 469 G HN 0.191 nan 8.290 nan 0.000 0.525 470 N N 0.611 119.302 118.700 -0.016 0.000 2.364 470 N HA -0.116 4.591 4.740 -0.054 0.000 0.183 470 N C 2.346 177.865 175.510 0.015 0.000 1.022 470 N CA 1.373 54.415 53.050 -0.012 0.000 0.883 470 N CB -0.223 38.242 38.487 -0.036 0.000 0.965 470 N HN 0.566 nan 8.380 nan 0.000 0.438 471 c N -0.532 118.092 118.600 0.040 0.000 2.539 471 c HA 0.247 4.784 4.570 -0.054 0.000 0.271 471 c C 1.913 176.049 174.090 0.076 0.000 1.412 471 c CA -0.402 55.962 56.329 0.058 0.000 1.729 471 c CB -1.618 40.948 42.510 0.093 0.000 1.739 471 c HN 0.251 nan 8.230 nan 0.000 0.570 472 L N 0.018 121.284 121.223 0.071 0.000 2.592 472 L HA 0.223 4.530 4.340 -0.054 0.000 0.227 472 L C 2.228 179.132 176.870 0.057 0.000 1.127 472 L CA 0.192 55.076 54.840 0.073 0.000 0.884 472 L CB -0.296 41.811 42.059 0.080 0.000 1.065 472 L HN 0.325 nan 8.230 nan 0.000 0.457 473 L N -0.148 121.099 121.223 0.039 0.000 2.179 473 L HA -0.049 4.259 4.340 -0.054 0.000 0.208 473 L C 1.114 177.998 176.870 0.023 0.000 1.096 473 L CA 0.398 55.253 54.840 0.025 0.000 0.779 473 L CB -0.344 41.719 42.059 0.008 0.000 0.922 473 L HN 0.407 nan 8.230 nan 0.000 0.443 474 D N 0.475 120.891 120.400 0.026 0.000 2.344 474 D HA 0.183 4.790 4.640 -0.054 0.000 0.244 474 D C -0.151 176.172 176.300 0.038 0.000 1.134 474 D CA -0.309 53.706 54.000 0.024 0.000 0.930 474 D CB 1.419 42.228 40.800 0.014 0.000 1.175 474 D HN -0.042 nan 8.370 nan 0.000 0.437 475 L N 0.768 122.011 121.223 0.033 0.000 2.357 475 L HA 0.313 4.621 4.340 -0.054 0.000 0.273 475 L C -1.797 175.104 176.870 0.052 0.000 1.080 475 L CA -1.892 52.973 54.840 0.042 0.000 0.803 475 L CB 1.188 43.265 42.059 0.030 0.000 1.174 475 L HN 0.311 nan 8.230 nan 0.000 0.443 476 P HA 0.091 nan 4.420 nan 0.000 0.268 476 P C -0.281 177.054 177.300 0.059 0.000 1.204 476 P CA -0.155 62.989 63.100 0.072 0.000 0.768 476 P CB 0.919 32.663 31.700 0.074 0.000 0.842 477 R N 1.192 121.729 120.500 0.062 0.000 2.254 477 R HA 0.096 4.404 4.340 -0.054 0.000 0.195 477 R C 0.864 177.193 176.300 0.048 0.000 0.957 477 R CA 0.584 56.711 56.100 0.046 0.000 1.024 477 R CB 0.254 30.575 30.300 0.035 0.000 0.952 477 R HN 0.445 nan 8.270 nan 0.000 0.484 478 K N 0.562 121.001 120.400 0.064 0.000 2.507 478 K HA 0.196 4.484 4.320 -0.054 0.000 0.251 478 K C -1.612 175.027 176.600 0.065 0.000 0.943 478 K CA -0.486 55.838 56.287 0.062 0.000 0.794 478 K CB 1.874 34.417 32.500 0.071 0.000 1.188 478 K HN -0.197 nan 8.250 nan 0.000 0.428 479 Q N 4.929 124.761 119.800 0.054 0.000 2.274 479 Q HA 0.400 4.707 4.340 -0.054 0.000 0.268 479 Q C -1.227 174.799 176.000 0.043 0.000 1.015 479 Q CA -0.650 55.184 55.803 0.051 0.000 0.775 479 Q CB 1.552 30.319 28.738 0.048 0.000 1.256 479 Q HN 0.684 nan 8.270 nan 0.000 0.442 480 I N 0.000 120.594 120.570 0.040 0.000 2.984 480 I HA 0.000 4.137 4.170 -0.054 0.000 0.288 480 I CA 0.000 61.319 61.300 0.032 0.000 1.566 480 I CB 0.000 38.020 38.000 0.033 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494