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 3jz3_1_A DATA FIRST_RESID 275 DATA SEQUENCE ALLQLHXGID RATRLVDQLL TLSRLDSLDN LQDVAEIPLE DLLQSSVXDI DATA SEQUENCE YHTAQQAKID VRLTLNAHSI KRTGQPLLLS LLVRNLLDNA VRYSPQGSVV DATA SEQUENCE DVTLNADNFI VRDNGPXXXX XXXXXXXXXX XXXXXXXXXX XXLGLSIVQR DATA SEQUENCE IAKLHGXNVE FGNAEQGGFE AKVSWLEH 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 275 A HA 0.000 nan 4.320 nan 0.000 0.244 275 A C 0.000 177.582 177.584 -0.004 0.000 1.274 275 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 275 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 276 L N 0.442 121.664 121.223 -0.003 0.000 2.436 276 L HA 0.906 5.246 4.340 0.000 0.000 0.265 276 L C 0.542 177.411 176.870 -0.002 0.000 1.168 276 L CA 0.020 54.858 54.840 -0.003 0.000 0.815 276 L CB 0.408 42.465 42.059 -0.002 0.000 1.109 276 L HN 2.031 nan 8.230 nan 0.000 0.462 277 L N 1.840 123.059 121.223 -0.006 0.000 2.341 277 L HA 0.868 5.208 4.340 0.000 0.000 0.278 277 L C -0.165 176.691 176.870 -0.022 0.000 1.005 277 L CA -0.816 54.019 54.840 -0.008 0.000 0.818 277 L CB 1.053 43.107 42.059 -0.008 0.000 1.259 277 L HN 1.028 nan 8.230 nan 0.000 0.418 278 Q N 2.629 122.413 119.800 -0.027 0.000 2.292 278 Q HA 0.739 5.079 4.340 0.000 0.000 0.270 278 Q C -1.868 174.051 176.000 -0.135 0.000 1.024 278 Q CA -0.487 55.264 55.803 -0.087 0.000 0.768 278 Q CB 1.892 30.584 28.738 -0.076 0.000 1.250 278 Q HN 0.834 nan 8.270 nan 0.000 0.447 279 L N 3.790 124.900 121.223 -0.188 0.000 2.295 279 L HA 0.504 4.845 4.340 0.000 0.000 0.285 279 L C -0.404 176.300 176.870 -0.278 0.000 1.035 279 L CA -0.548 54.207 54.840 -0.143 0.000 0.806 279 L CB 1.143 43.161 42.059 -0.067 0.000 1.214 279 L HN 0.690 nan 8.230 nan 0.000 0.426 283 I N 1.585 122.058 120.570 -0.162 0.000 2.202 283 I HA 0.011 4.182 4.170 0.000 0.000 0.242 283 I C 3.048 179.103 176.117 -0.103 0.000 1.091 283 I CA 2.659 63.858 61.300 -0.169 0.000 1.368 283 I CB -1.719 36.223 38.000 -0.097 0.000 1.058 283 I HN 0.767 nan 8.210 nan 0.000 0.410 284 D N 0.916 121.278 120.400 -0.063 0.000 2.123 284 D HA -0.239 4.401 4.640 0.000 0.000 0.196 284 D C 2.432 178.713 176.300 -0.031 0.000 0.992 284 D CA 2.556 56.535 54.000 -0.036 0.000 0.833 284 D CB -0.604 40.180 40.800 -0.027 0.000 0.954 284 D HN 0.427 nan 8.370 nan 0.000 0.455 285 R N 0.004 120.482 120.500 -0.037 0.000 2.090 285 R HA 0.487 4.827 4.340 0.000 0.000 0.228 285 R C 2.823 179.114 176.300 -0.015 0.000 1.110 285 R CA 1.846 57.935 56.100 -0.018 0.000 0.973 285 R CB -1.193 29.103 30.300 -0.007 0.000 0.869 285 R HN 0.794 nan 8.270 nan 0.000 0.440 286 A N 0.202 122.992 122.820 -0.050 0.000 1.898 286 A HA -0.078 4.242 4.320 0.000 0.000 0.216 286 A C 2.535 180.113 177.584 -0.010 0.000 1.181 286 A CA 2.025 54.043 52.037 -0.032 0.000 0.620 286 A CB -0.803 18.119 19.000 -0.130 0.000 0.819 286 A HN 0.469 nan 8.150 nan 0.000 0.442 287 T N -0.384 114.156 114.554 -0.024 0.000 2.674 287 T HA -0.149 4.202 4.350 0.000 0.000 0.265 287 T C 2.103 176.811 174.700 0.013 0.000 1.039 287 T CA 1.537 63.638 62.100 0.001 0.000 1.150 287 T CB -0.249 68.619 68.868 0.000 0.000 0.864 287 T HN 0.466 nan 8.240 nan 0.000 0.427 288 R N 0.203 120.707 120.500 0.008 0.000 2.083 288 R HA -0.084 4.256 4.340 0.000 0.000 0.237 288 R C 2.450 178.761 176.300 0.018 0.000 1.137 288 R CA 1.316 57.423 56.100 0.012 0.000 0.951 288 R CB -0.719 29.585 30.300 0.007 0.000 0.851 288 R HN 0.255 nan 8.270 nan 0.000 0.434 289 L N 0.712 121.946 121.223 0.018 0.000 2.012 289 L HA -0.157 4.183 4.340 0.000 0.000 0.210 289 L C 2.126 179.013 176.870 0.028 0.000 1.073 289 L CA 1.631 56.485 54.840 0.023 0.000 0.748 289 L CB -0.413 41.663 42.059 0.028 0.000 0.891 289 L HN -0.083 nan 8.230 nan 0.000 0.431 290 V N -0.031 119.902 119.914 0.032 0.000 2.343 290 V HA -0.287 3.833 4.120 0.000 0.000 0.247 290 V C 2.366 178.482 176.094 0.037 0.000 1.051 290 V CA 1.891 64.213 62.300 0.037 0.000 1.036 290 V CB -0.771 31.078 31.823 0.043 0.000 0.654 290 V HN 0.583 nan 8.190 nan 0.000 0.451 291 D N -0.278 120.143 120.400 0.036 0.000 2.104 291 D HA -0.268 4.372 4.640 0.000 0.000 0.194 291 D C 2.244 178.563 176.300 0.032 0.000 0.994 291 D CA 1.978 56.000 54.000 0.037 0.000 0.830 291 D CB -0.162 40.660 40.800 0.035 0.000 0.959 291 D HN 0.497 nan 8.370 nan 0.000 0.452 292 Q N -0.559 119.256 119.800 0.026 0.000 2.084 292 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 292 Q C 2.435 178.449 176.000 0.023 0.000 0.978 292 Q CA 0.948 56.765 55.803 0.023 0.000 0.844 292 Q CB -0.090 28.659 28.738 0.019 0.000 0.898 292 Q HN 0.384 nan 8.270 nan 0.000 0.426 293 L N 0.257 121.495 121.223 0.024 0.000 2.093 293 L HA -0.189 4.151 4.340 0.000 0.000 0.208 293 L C 2.389 179.273 176.870 0.024 0.000 1.085 293 L CA 0.708 55.562 54.840 0.023 0.000 0.755 293 L CB -0.333 41.741 42.059 0.025 0.000 0.904 293 L HN 0.331 nan 8.230 nan 0.000 0.435 294 L N -0.796 120.445 121.223 0.029 0.000 2.056 294 L HA -0.185 4.156 4.340 0.000 0.000 0.207 294 L C 2.607 179.492 176.870 0.026 0.000 1.078 294 L CA 1.412 56.270 54.840 0.030 0.000 0.749 294 L CB -0.549 41.534 42.059 0.041 0.000 0.901 294 L HN 0.247 nan 8.230 nan 0.000 0.433 295 T N -0.038 114.532 114.554 0.026 0.000 2.777 295 T HA -0.126 4.224 4.350 0.000 0.000 0.266 295 T C 1.881 176.592 174.700 0.018 0.000 1.040 295 T CA 1.068 63.182 62.100 0.023 0.000 1.141 295 T CB -0.139 68.743 68.868 0.024 0.000 0.868 295 T HN 0.184 nan 8.240 nan 0.000 0.444 296 L N 1.573 122.806 121.223 0.017 0.000 2.291 296 L HA -0.015 4.325 4.340 0.000 0.000 0.214 296 L C 2.632 179.509 176.870 0.013 0.000 1.120 296 L CA 0.932 55.780 54.840 0.014 0.000 0.799 296 L CB -0.426 41.641 42.059 0.014 0.000 0.925 296 L HN 0.353 nan 8.230 nan 0.000 0.446 297 S N -0.524 115.184 115.700 0.014 0.000 2.527 297 S HA 0.008 4.478 4.470 0.000 0.000 0.222 297 S C 1.546 176.152 174.600 0.010 0.000 0.985 297 S CA 0.407 58.614 58.200 0.011 0.000 0.921 297 S CB -0.287 62.920 63.200 0.011 0.000 0.772 297 S HN 0.401 nan 8.310 nan 0.000 0.529 298 R N -0.505 120.002 120.500 0.012 0.000 3.322 298 R HA -0.146 4.194 4.340 0.000 0.000 0.253 298 R C -0.101 176.204 176.300 0.008 0.000 0.987 298 R CA 1.127 57.233 56.100 0.011 0.000 0.666 298 R CB -2.973 27.333 30.300 0.009 0.000 1.072 298 R HN 0.591 nan 8.270 nan 0.000 0.447 299 L N 0.406 121.634 121.223 0.008 0.000 2.349 299 L HA 0.590 4.930 4.340 0.000 0.000 0.275 299 L C 1.359 178.228 176.870 -0.001 0.000 1.115 299 L CA 1.603 56.444 54.840 0.001 0.000 0.820 299 L CB 1.151 43.210 42.059 -0.000 0.000 1.135 299 L HN 0.619 nan 8.230 nan 0.000 0.445 300 D N 1.528 121.924 120.400 -0.007 0.000 2.490 300 D HA 0.194 4.834 4.640 0.000 0.000 0.244 300 D C 0.772 177.060 176.300 -0.021 0.000 0.979 300 D CA 0.859 54.854 54.000 -0.008 0.000 0.924 300 D CB 0.180 40.977 40.800 -0.005 0.000 1.075 300 D HN 0.697 nan 8.370 nan 0.000 0.488 301 S N -1.556 114.126 115.700 -0.031 0.000 2.677 301 S HA 0.591 5.061 4.470 0.000 0.000 0.304 301 S C 0.538 175.095 174.600 -0.072 0.000 1.108 301 S CA -0.502 57.668 58.200 -0.049 0.000 0.944 301 S CB 1.668 64.846 63.200 -0.036 0.000 1.127 301 S HN 0.244 nan 8.310 nan 0.000 0.511 302 L N 0.705 121.865 121.223 -0.105 0.000 2.446 302 L HA 0.113 4.453 4.340 0.000 0.000 0.219 302 L C 1.430 178.256 176.870 -0.074 0.000 1.116 302 L CA 0.271 55.036 54.840 -0.125 0.000 0.844 302 L CB -0.604 41.333 42.059 -0.204 0.000 0.970 302 L HN 0.630 nan 8.230 nan 0.000 0.457 303 D N 1.324 121.691 120.400 -0.054 0.000 2.192 303 D HA -0.263 4.378 4.640 0.000 0.000 0.189 303 D C 1.174 177.457 176.300 -0.028 0.000 1.007 303 D CA 1.843 55.822 54.000 -0.036 0.000 0.859 303 D CB -0.379 40.405 40.800 -0.026 0.000 0.936 303 D HN 0.481 nan 8.370 nan 0.000 0.447 304 N N -0.638 118.046 118.700 -0.026 0.000 2.203 304 N HA 0.181 4.922 4.740 0.000 0.000 0.207 304 N C -0.013 175.488 175.510 -0.016 0.000 1.130 304 N CA -0.267 52.772 53.050 -0.018 0.000 0.861 304 N CB 0.821 39.300 38.487 -0.013 0.000 1.005 304 N HN 0.060 nan 8.380 nan 0.000 0.507 305 L N 1.721 122.930 121.223 -0.023 0.000 2.456 305 L HA 0.059 4.399 4.340 0.000 0.000 0.272 305 L C 0.604 177.468 176.870 -0.009 0.000 1.189 305 L CA -0.237 54.593 54.840 -0.017 0.000 0.846 305 L CB 0.567 42.610 42.059 -0.026 0.000 1.111 305 L HN 0.184 nan 8.230 nan 0.000 0.475 306 Q N 2.875 122.674 119.800 -0.002 0.000 2.315 306 Q HA -0.075 4.265 4.340 0.000 0.000 0.289 306 Q C 0.070 176.072 176.000 0.005 0.000 1.044 306 Q CA 0.545 56.349 55.803 0.002 0.000 0.920 306 Q CB 0.365 29.107 28.738 0.005 0.000 1.214 306 Q HN 0.578 nan 8.270 nan 0.000 0.392 307 D N -0.106 120.296 120.400 0.004 0.000 3.076 307 D HA -0.161 4.479 4.640 0.000 0.000 0.218 307 D C -0.493 175.811 176.300 0.008 0.000 1.156 307 D CA 0.445 54.449 54.000 0.006 0.000 0.921 307 D CB -1.411 39.396 40.800 0.011 0.000 1.113 307 D HN 0.252 nan 8.370 nan 0.000 0.418 308 V N 0.302 120.217 119.914 0.001 0.000 2.529 308 V HA 0.468 4.588 4.120 0.000 0.000 0.292 308 V C 0.957 177.050 176.094 -0.003 0.000 1.028 308 V CA 1.028 63.327 62.300 -0.002 0.000 1.074 308 V CB 1.242 33.051 31.823 -0.023 0.000 0.958 308 V HN 0.416 nan 8.190 nan 0.000 0.481 309 A N 4.920 127.740 122.820 0.001 0.000 2.568 309 A HA 0.739 5.059 4.320 0.000 0.000 0.291 309 A C -0.783 176.796 177.584 -0.008 0.000 1.159 309 A CA -0.751 51.284 52.037 -0.004 0.000 0.679 309 A CB 1.194 20.192 19.000 -0.002 0.000 1.285 309 A HN 0.560 nan 8.150 nan 0.000 0.428 310 E N 1.613 121.805 120.200 -0.013 0.000 2.070 310 E HA 0.284 4.634 4.350 0.000 0.000 0.282 310 E C -0.649 175.935 176.600 -0.027 0.000 1.104 310 E CA -0.063 56.323 56.400 -0.023 0.000 0.876 310 E CB 0.383 30.071 29.700 -0.019 0.000 1.055 310 E HN 0.389 nan 8.360 nan 0.000 0.401 311 I N 5.186 125.731 120.570 -0.040 0.000 2.315 311 I HA 0.221 4.392 4.170 0.000 0.000 0.291 311 I C -2.212 173.867 176.117 -0.063 0.000 1.006 311 I CA -3.084 58.188 61.300 -0.047 0.000 1.265 311 I CB 0.650 38.618 38.000 -0.052 0.000 1.387 311 I HN -0.018 nan 8.210 nan 0.000 0.475 312 P HA 0.236 nan 4.420 nan 0.000 0.276 312 P C 0.924 178.192 177.300 -0.053 0.000 1.264 312 P CA -0.162 62.916 63.100 -0.036 0.000 0.769 312 P CB 0.677 32.368 31.700 -0.014 0.000 0.840 313 L N 2.340 123.524 121.223 -0.066 0.000 2.217 313 L HA -0.137 4.203 4.340 0.000 0.000 0.211 313 L C 2.319 179.147 176.870 -0.070 0.000 1.107 313 L CA 1.245 56.033 54.840 -0.085 0.000 0.783 313 L CB -0.517 41.496 42.059 -0.076 0.000 0.919 313 L HN 0.418 nan 8.230 nan 0.000 0.442 314 E N 0.704 120.885 120.200 -0.031 0.000 2.070 314 E HA -0.267 4.084 4.350 0.000 0.000 0.197 314 E C 1.533 178.113 176.600 -0.033 0.000 1.004 314 E CA 1.827 58.213 56.400 -0.024 0.000 0.805 314 E CB 0.140 29.854 29.700 0.023 0.000 0.744 314 E HN 0.462 nan 8.360 nan 0.000 0.451 315 D N 0.369 120.752 120.400 -0.028 0.000 2.149 315 D HA -0.133 4.507 4.640 0.000 0.000 0.201 315 D C 2.121 178.390 176.300 -0.052 0.000 0.972 315 D CA 0.482 54.464 54.000 -0.031 0.000 0.835 315 D CB -0.258 40.530 40.800 -0.020 0.000 0.966 315 D HN 0.198 nan 8.370 nan 0.000 0.476 316 L N 0.857 122.036 121.223 -0.073 0.000 2.012 316 L HA -0.154 4.186 4.340 0.000 0.000 0.210 316 L C 2.288 179.083 176.870 -0.126 0.000 1.073 316 L CA 1.375 56.157 54.840 -0.097 0.000 0.748 316 L CB -0.378 41.608 42.059 -0.123 0.000 0.891 316 L HN -0.033 nan 8.230 nan 0.000 0.431 317 L N -1.003 120.122 121.223 -0.164 0.000 2.056 317 L HA -0.224 4.116 4.340 0.000 0.000 0.207 317 L C 2.671 179.479 176.870 -0.104 0.000 1.078 317 L CA 1.683 56.411 54.840 -0.188 0.000 0.749 317 L CB -0.650 41.273 42.059 -0.226 0.000 0.901 317 L HN 0.457 nan 8.230 nan 0.000 0.433 318 Q N -0.393 119.363 119.800 -0.074 0.000 2.084 318 Q HA -0.241 4.100 4.340 0.000 0.000 0.202 318 Q C 2.396 178.370 176.000 -0.042 0.000 0.978 318 Q CA 2.063 57.837 55.803 -0.050 0.000 0.844 318 Q CB -0.056 28.659 28.738 -0.037 0.000 0.898 318 Q HN 0.340 nan 8.270 nan 0.000 0.426 319 S N -0.722 114.953 115.700 -0.041 0.000 2.382 319 S HA -0.130 4.341 4.470 0.000 0.000 0.228 319 S C 1.955 176.546 174.600 -0.016 0.000 1.027 319 S CA 1.533 59.717 58.200 -0.027 0.000 0.991 319 S CB -0.237 62.947 63.200 -0.026 0.000 0.823 319 S HN 0.496 nan 8.310 nan 0.000 0.469 320 S N 0.506 116.187 115.700 -0.032 0.000 2.383 320 S HA 0.054 4.524 4.470 0.000 0.000 0.227 320 S C 1.014 175.620 174.600 0.010 0.000 1.026 320 S CA 0.553 58.742 58.200 -0.018 0.000 0.981 320 S CB -0.267 62.903 63.200 -0.051 0.000 0.818 320 S HN 0.383 nan 8.310 nan 0.000 0.472 324 I N -0.587 120.048 120.570 0.109 0.000 3.875 324 I HA 0.242 4.412 4.170 0.000 0.000 0.329 324 I C 1.904 178.101 176.117 0.133 0.000 1.295 324 I CA -0.175 61.184 61.300 0.098 0.000 1.129 324 I CB -0.464 37.576 38.000 0.067 0.000 1.008 324 I HN -0.098 nan 8.210 nan 0.000 0.413 325 Y N 1.782 122.115 120.300 0.055 0.000 2.128 325 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 325 Y C 2.777 178.738 175.900 0.100 0.000 1.154 325 Y CA 2.206 60.345 58.100 0.064 0.000 1.149 325 Y CB -0.451 38.044 38.460 0.058 0.000 0.976 325 Y HN 0.371 nan 8.280 nan 0.000 0.505 326 H N -0.669 118.368 119.070 -0.054 0.000 2.395 326 H HA -0.057 4.499 4.556 0.000 0.000 0.299 326 H C 2.049 177.306 175.328 -0.119 0.000 1.070 326 H CA 2.133 58.102 56.048 -0.131 0.000 1.356 326 H CB -0.392 29.360 29.762 -0.016 0.000 1.401 326 H HN 0.342 nan 8.280 nan 0.000 0.524 327 T N 0.113 114.611 114.554 -0.094 0.000 2.720 327 T HA -0.175 4.175 4.350 0.000 0.000 0.268 327 T C 2.249 176.859 174.700 -0.151 0.000 1.037 327 T CA 1.493 63.513 62.100 -0.132 0.000 1.144 327 T CB -0.704 68.137 68.868 -0.044 0.000 0.864 327 T HN 0.508 nan 8.240 nan 0.000 0.444 328 A N 1.228 123.974 122.820 -0.124 0.000 1.902 328 A HA -0.151 4.169 4.320 0.000 0.000 0.217 328 A C 2.322 179.798 177.584 -0.179 0.000 1.181 328 A CA 1.490 53.457 52.037 -0.118 0.000 0.623 328 A CB -0.684 18.276 19.000 -0.066 0.000 0.818 328 A HN 0.519 nan 8.150 nan 0.000 0.443 329 Q N -0.883 118.744 119.800 -0.289 0.000 2.096 329 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 329 Q C 2.224 178.098 176.000 -0.210 0.000 0.982 329 Q CA 1.929 57.565 55.803 -0.278 0.000 0.850 329 Q CB -0.152 28.389 28.738 -0.329 0.000 0.901 329 Q HN 0.787 nan 8.270 nan 0.000 0.422 330 Q N -0.928 118.714 119.800 -0.263 0.000 2.311 330 Q HA 0.032 4.372 4.340 0.000 0.000 0.203 330 Q C 1.418 177.334 176.000 -0.140 0.000 0.954 330 Q CA 0.802 56.478 55.803 -0.212 0.000 0.885 330 Q CB 0.258 28.825 28.738 -0.284 0.000 0.963 330 Q HN 0.280 nan 8.270 nan 0.000 0.471 331 A N 0.628 123.370 122.820 -0.129 0.000 2.251 331 A HA 0.244 4.564 4.320 0.000 0.000 0.209 331 A C 1.005 178.547 177.584 -0.070 0.000 1.187 331 A CA 0.760 52.743 52.037 -0.089 0.000 0.823 331 A CB -0.639 18.313 19.000 -0.080 0.000 0.846 331 A HN 0.245 nan 8.150 nan 0.000 0.486 332 K N -0.396 119.956 120.400 -0.080 0.000 3.096 332 K HA -0.148 4.172 4.320 0.000 0.000 0.266 332 K C -0.185 176.391 176.600 -0.040 0.000 1.043 332 K CA 1.636 57.888 56.287 -0.058 0.000 0.758 332 K CB -2.991 29.483 32.500 -0.042 0.000 1.260 332 K HN 0.510 nan 8.250 nan 0.000 0.481 333 I N 0.755 121.296 120.570 -0.048 0.000 2.569 333 I HA 0.548 4.718 4.170 0.000 0.000 0.296 333 I C -0.153 175.956 176.117 -0.014 0.000 1.028 333 I CA -1.391 59.897 61.300 -0.020 0.000 1.082 333 I CB 1.959 39.951 38.000 -0.013 0.000 1.264 333 I HN 0.318 nan 8.210 nan 0.000 0.429 334 D N 3.949 124.361 120.400 0.021 0.000 2.229 334 D HA 0.520 5.160 4.640 0.000 0.000 0.249 334 D C -0.614 175.732 176.300 0.077 0.000 1.027 334 D CA -0.155 53.878 54.000 0.055 0.000 0.923 334 D CB 2.475 43.312 40.800 0.060 0.000 1.174 334 D HN 0.064 nan 8.370 nan 0.000 0.443 335 V N 2.108 122.095 119.914 0.122 0.000 2.444 335 V HA 0.380 4.500 4.120 0.000 0.000 0.294 335 V C 0.146 176.299 176.094 0.098 0.000 1.022 335 V CA -0.869 61.500 62.300 0.115 0.000 0.850 335 V CB 1.714 33.624 31.823 0.145 0.000 0.992 335 V HN 0.340 nan 8.190 nan 0.000 0.426 336 R N 3.965 124.507 120.500 0.070 0.000 2.294 336 R HA 0.647 4.987 4.340 0.000 0.000 0.319 336 R C -1.413 174.910 176.300 0.039 0.000 0.984 336 R CA -0.753 55.378 56.100 0.052 0.000 0.861 336 R CB 1.354 31.681 30.300 0.046 0.000 1.104 336 R HN 0.597 nan 8.270 nan 0.000 0.451 337 L N 4.262 125.500 121.223 0.026 0.000 2.277 337 L HA 0.378 4.718 4.340 0.000 0.000 0.284 337 L C -1.053 175.824 176.870 0.012 0.000 1.028 337 L CA 0.133 54.981 54.840 0.013 0.000 0.835 337 L CB 1.822 43.880 42.059 -0.002 0.000 1.215 337 L HN 0.606 nan 8.230 nan 0.000 0.425 338 T N 6.484 121.045 114.554 0.012 0.000 2.744 338 T HA 0.486 4.836 4.350 0.000 0.000 0.291 338 T C -0.015 174.676 174.700 -0.015 0.000 0.957 338 T CA -0.165 61.940 62.100 0.008 0.000 1.002 338 T CB 0.578 69.453 68.868 0.012 0.000 0.919 338 T HN 0.390 nan 8.240 nan 0.000 0.468 339 L N 4.404 125.608 121.223 -0.032 0.000 2.321 339 L HA 0.375 4.715 4.340 0.000 0.000 0.272 339 L C 0.968 177.752 176.870 -0.143 0.000 1.050 339 L CA -0.691 54.066 54.840 -0.139 0.000 0.893 339 L CB 0.479 42.420 42.059 -0.197 0.000 1.272 339 L HN 0.536 nan 8.230 nan 0.000 0.435 340 N N 1.561 120.199 118.700 -0.104 0.000 2.376 340 N HA 0.081 4.821 4.740 0.000 0.000 0.177 340 N C 0.503 175.975 175.510 -0.064 0.000 1.024 340 N CA 0.391 53.410 53.050 -0.051 0.000 0.893 340 N CB 0.553 39.025 38.487 -0.025 0.000 0.980 340 N HN 0.621 nan 8.380 nan 0.000 0.439 341 A N -0.313 122.417 122.820 -0.150 0.000 2.387 341 A HA 0.706 5.026 4.320 0.000 0.000 0.303 341 A C -0.785 176.594 177.584 -0.341 0.000 1.145 341 A CA -0.524 51.451 52.037 -0.102 0.000 0.801 341 A CB 1.511 20.511 19.000 -0.000 0.000 1.342 341 A HN 0.168 nan 8.150 nan 0.000 0.440 342 H N -0.766 118.336 119.070 0.052 0.000 2.985 342 H HA 0.429 4.986 4.556 0.000 0.000 0.360 342 H C 0.031 175.386 175.328 0.044 0.000 1.221 342 H CA 0.208 56.281 56.048 0.043 0.000 1.121 342 H CB 1.936 31.714 29.762 0.027 0.000 1.854 342 H HN 0.889 nan 8.280 nan 0.000 0.551 343 S N 0.273 116.073 115.700 0.167 0.000 3.380 343 S HA -0.156 4.314 4.470 0.000 0.000 0.300 343 S C 0.424 175.068 174.600 0.073 0.000 1.255 343 S CA 0.240 58.498 58.200 0.096 0.000 0.963 343 S CB -1.199 62.051 63.200 0.083 0.000 1.106 343 S HN 0.357 nan 8.310 nan 0.000 0.629 344 I N 2.001 122.618 120.570 0.078 0.000 2.452 344 I HA 0.274 4.444 4.170 0.000 0.000 0.287 344 I C 0.600 176.721 176.117 0.006 0.000 1.079 344 I CA 0.769 62.116 61.300 0.079 0.000 1.387 344 I CB 0.268 38.363 38.000 0.159 0.000 1.404 344 I HN 0.148 nan 8.210 nan 0.000 0.522 345 K N 6.633 127.019 120.400 -0.023 0.000 2.397 345 K HA 0.555 4.875 4.320 0.000 0.000 0.253 345 K C -0.525 175.994 176.600 -0.135 0.000 0.932 345 K CA -0.850 55.395 56.287 -0.069 0.000 0.795 345 K CB 2.422 34.903 32.500 -0.031 0.000 1.159 345 K HN 0.357 nan 8.250 nan 0.000 0.424 346 R N 1.106 121.493 120.500 -0.188 0.000 2.686 346 R HA 0.343 4.684 4.340 0.000 0.000 0.286 346 R C -0.707 175.530 176.300 -0.104 0.000 0.969 346 R CA -0.825 55.144 56.100 -0.218 0.000 0.898 346 R CB 2.057 32.108 30.300 -0.415 0.000 1.183 346 R HN 0.577 nan 8.270 nan 0.000 0.456 347 T N 1.374 115.889 114.554 -0.065 0.000 2.834 347 T HA 0.482 4.833 4.350 0.000 0.000 0.298 347 T C 0.339 175.056 174.700 0.028 0.000 0.966 347 T CA 0.305 62.391 62.100 -0.024 0.000 1.141 347 T CB 0.824 69.675 68.868 -0.028 0.000 0.905 347 T HN 0.741 nan 8.240 nan 0.000 0.535 348 G N 2.093 110.926 108.800 0.055 0.000 2.451 348 G HA2 0.471 4.431 3.960 0.000 0.000 0.292 348 G HA3 0.471 4.431 3.960 0.000 0.000 0.292 348 G C -1.732 173.254 174.900 0.145 0.000 1.427 348 G CA -0.906 44.298 45.100 0.174 0.000 0.792 348 G HN 0.562 nan 8.290 nan 0.000 0.498 349 Q N 0.804 120.771 119.800 0.277 0.000 2.349 349 Q HA 0.499 4.839 4.340 0.000 0.000 0.254 349 Q C -1.434 174.649 176.000 0.139 0.000 0.980 349 Q CA -1.786 54.111 55.803 0.158 0.000 0.924 349 Q CB 1.843 30.656 28.738 0.124 0.000 1.209 349 Q HN 0.187 nan 8.270 nan 0.000 0.445 350 P HA -0.191 nan 4.420 nan 0.000 0.216 350 P C 0.843 178.158 177.300 0.024 0.000 1.150 350 P CA 0.784 63.900 63.100 0.027 0.000 0.837 350 P CB 0.335 32.043 31.700 0.014 0.000 0.786 351 L N -0.860 120.388 121.223 0.041 0.000 2.072 351 L HA -0.061 4.279 4.340 0.000 0.000 0.205 351 L C 2.709 179.608 176.870 0.048 0.000 1.079 351 L CA 1.483 56.348 54.840 0.043 0.000 0.752 351 L CB -1.261 40.827 42.059 0.049 0.000 0.906 351 L HN -0.178 nan 8.230 nan 0.000 0.436 352 L N -1.610 119.655 121.223 0.070 0.000 2.093 352 L HA -0.230 4.110 4.340 0.000 0.000 0.208 352 L C 2.397 179.275 176.870 0.012 0.000 1.085 352 L CA 1.029 55.916 54.840 0.080 0.000 0.755 352 L CB -0.494 41.670 42.059 0.175 0.000 0.904 352 L HN 0.267 nan 8.230 nan 0.000 0.435 353 L N -1.070 120.123 121.223 -0.050 0.000 2.093 353 L HA -0.157 4.183 4.340 0.000 0.000 0.208 353 L C 2.700 179.534 176.870 -0.059 0.000 1.085 353 L CA 0.918 55.675 54.840 -0.137 0.000 0.755 353 L CB -0.304 41.645 42.059 -0.185 0.000 0.904 353 L HN 0.205 nan 8.230 nan 0.000 0.435 354 S N -0.022 115.660 115.700 -0.031 0.000 2.382 354 S HA -0.170 4.300 4.470 0.000 0.000 0.228 354 S C 1.832 176.434 174.600 0.002 0.000 1.027 354 S CA 1.064 59.253 58.200 -0.018 0.000 0.991 354 S CB -0.215 62.985 63.200 0.000 0.000 0.823 354 S HN 0.184 nan 8.310 nan 0.000 0.469 355 L N 1.427 122.660 121.223 0.016 0.000 2.093 355 L HA 0.079 4.419 4.340 0.000 0.000 0.208 355 L C 2.078 178.973 176.870 0.041 0.000 1.085 355 L CA 1.208 56.064 54.840 0.027 0.000 0.755 355 L CB -0.591 41.489 42.059 0.035 0.000 0.904 355 L HN 0.309 nan 8.230 nan 0.000 0.435 356 L N -1.625 119.625 121.223 0.044 0.000 1.989 356 L HA -0.226 4.114 4.340 0.000 0.000 0.211 356 L C 2.297 179.234 176.870 0.112 0.000 1.071 356 L CA 1.490 56.380 54.840 0.083 0.000 0.749 356 L CB -0.215 41.888 42.059 0.073 0.000 0.890 356 L HN 0.053 nan 8.230 nan 0.000 0.431 357 V N -0.051 119.904 119.914 0.067 0.000 2.358 357 V HA -0.249 3.871 4.120 0.000 0.000 0.246 357 V C 2.713 178.837 176.094 0.051 0.000 1.047 357 V CA 1.935 64.259 62.300 0.040 0.000 1.035 357 V CB -0.778 30.980 31.823 -0.109 0.000 0.658 357 V HN 0.482 nan 8.190 nan 0.000 0.452 358 R N 1.234 121.755 120.500 0.035 0.000 2.096 358 R HA -0.107 4.233 4.340 0.000 0.000 0.235 358 R C 1.975 178.307 176.300 0.055 0.000 1.127 358 R CA 1.643 57.764 56.100 0.035 0.000 0.968 358 R CB -0.790 29.521 30.300 0.018 0.000 0.861 358 R HN 0.551 nan 8.270 nan 0.000 0.440 359 N N 0.105 118.848 118.700 0.071 0.000 2.188 359 N HA -0.106 4.634 4.740 0.000 0.000 0.184 359 N C 1.674 177.263 175.510 0.131 0.000 1.018 359 N CA 1.378 54.480 53.050 0.087 0.000 0.858 359 N CB -0.050 38.492 38.487 0.091 0.000 0.989 359 N HN 0.269 nan 8.380 nan 0.000 0.426 360 L N 0.850 122.174 121.223 0.168 0.000 2.093 360 L HA -0.078 4.262 4.340 0.000 0.000 0.208 360 L C 2.301 179.282 176.870 0.184 0.000 1.085 360 L CA 0.712 55.685 54.840 0.222 0.000 0.755 360 L CB -0.357 41.862 42.059 0.267 0.000 0.904 360 L HN 0.116 nan 8.230 nan 0.000 0.435 361 L N -0.689 120.612 121.223 0.130 0.000 2.056 361 L HA -0.188 4.152 4.340 0.000 0.000 0.207 361 L C 2.236 179.161 176.870 0.092 0.000 1.078 361 L CA 0.992 55.895 54.840 0.104 0.000 0.749 361 L CB -0.605 41.496 42.059 0.071 0.000 0.901 361 L HN 0.244 nan 8.230 nan 0.000 0.433 362 D N -0.059 120.386 120.400 0.075 0.000 2.097 362 D HA -0.222 4.418 4.640 0.000 0.000 0.195 362 D C 1.922 178.260 176.300 0.063 0.000 0.989 362 D CA 1.169 55.198 54.000 0.049 0.000 0.827 362 D CB -0.374 40.443 40.800 0.029 0.000 0.966 362 D HN 0.303 nan 8.370 nan 0.000 0.456 363 N N 0.577 119.342 118.700 0.109 0.000 2.104 363 N HA -0.192 4.548 4.740 0.000 0.000 0.190 363 N C 1.736 177.378 175.510 0.221 0.000 1.024 363 N CA 1.518 54.667 53.050 0.165 0.000 0.853 363 N CB 0.068 38.661 38.487 0.178 0.000 1.008 363 N HN 0.077 nan 8.380 nan 0.000 0.424 364 A N 0.891 123.832 122.820 0.202 0.000 1.877 364 A HA -0.052 4.268 4.320 0.000 0.000 0.216 364 A C 2.504 180.175 177.584 0.145 0.000 1.186 364 A CA 1.332 53.492 52.037 0.204 0.000 0.620 364 A CB -0.801 18.309 19.000 0.183 0.000 0.822 364 A HN 0.213 nan 8.150 nan 0.000 0.443 365 V N 0.035 120.003 119.914 0.090 0.000 2.407 365 V HA -0.239 3.882 4.120 0.000 0.000 0.248 365 V C 2.634 178.727 176.094 -0.002 0.000 1.055 365 V CA 2.197 64.521 62.300 0.040 0.000 1.049 365 V CB -0.815 31.018 31.823 0.017 0.000 0.662 365 V HN 0.643 nan 8.190 nan 0.000 0.455 366 R N -0.512 119.966 120.500 -0.037 0.000 2.083 366 R HA -0.176 4.165 4.340 0.000 0.000 0.237 366 R C 1.434 177.570 176.300 -0.274 0.000 1.137 366 R CA 1.875 57.857 56.100 -0.196 0.000 0.951 366 R CB -0.185 29.932 30.300 -0.304 0.000 0.851 366 R HN 0.545 nan 8.270 nan 0.000 0.434 367 Y N -0.185 120.108 120.300 -0.012 0.000 2.718 367 Y HA 0.261 4.811 4.550 0.000 0.000 0.322 367 Y C -0.160 175.744 175.900 0.007 0.000 1.122 367 Y CA -0.165 57.926 58.100 -0.015 0.000 1.348 367 Y CB 0.661 39.099 38.460 -0.036 0.000 1.174 367 Y HN -0.102 nan 8.280 nan 0.000 0.523 368 S N 2.849 118.604 115.700 0.092 0.000 2.530 368 S HA 0.427 4.897 4.470 0.000 0.000 0.322 368 S C -2.639 171.983 174.600 0.037 0.000 1.085 368 S CA -1.764 56.481 58.200 0.075 0.000 1.096 368 S CB 0.616 63.855 63.200 0.065 0.000 0.988 368 S HN 0.033 nan 8.310 nan 0.000 0.466 369 P HA 0.121 nan 4.420 nan 0.000 0.279 369 P C -0.674 176.634 177.300 0.013 0.000 1.239 369 P CA -0.456 62.657 63.100 0.022 0.000 0.789 369 P CB 0.391 32.108 31.700 0.029 0.000 0.933 370 Q N 1.629 121.430 119.800 0.001 0.000 2.368 370 Q HA 0.067 4.408 4.340 0.000 0.000 0.331 370 Q C 1.027 177.028 176.000 0.003 0.000 1.086 370 Q CA 1.534 57.334 55.803 -0.005 0.000 1.031 370 Q CB -0.654 28.077 28.738 -0.011 0.000 1.125 370 Q HN 0.894 nan 8.270 nan 0.000 0.389 371 G N 2.480 111.281 108.800 0.002 0.000 2.176 371 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 371 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 371 G C 0.038 174.948 174.900 0.017 0.000 0.979 371 G CA 0.302 45.407 45.100 0.008 0.000 0.641 371 G HN 1.039 nan 8.290 nan 0.000 0.530 372 S N -0.984 114.728 115.700 0.021 0.000 2.669 372 S HA 0.767 5.238 4.470 0.000 0.000 0.270 372 S C 0.005 174.626 174.600 0.035 0.000 1.225 372 S CA -0.224 57.995 58.200 0.030 0.000 0.991 372 S CB 2.547 65.770 63.200 0.038 0.000 0.987 372 S HN 1.026 nan 8.310 nan 0.000 0.552 373 V N 1.474 121.413 119.914 0.042 0.000 2.448 373 V HA 0.377 4.497 4.120 0.000 0.000 0.295 373 V C -0.390 175.739 176.094 0.058 0.000 1.025 373 V CA -0.863 61.466 62.300 0.048 0.000 0.859 373 V CB 1.570 33.420 31.823 0.045 0.000 0.988 373 V HN 0.795 nan 8.190 nan 0.000 0.431 374 V N 3.725 123.678 119.914 0.065 0.000 2.408 374 V HA 0.220 4.340 4.120 0.000 0.000 0.267 374 V C -0.047 176.089 176.094 0.070 0.000 1.047 374 V CA -0.142 62.203 62.300 0.076 0.000 0.937 374 V CB 1.269 33.142 31.823 0.083 0.000 0.999 374 V HN 0.924 nan 8.190 nan 0.000 0.472 375 D N 3.948 124.389 120.400 0.067 0.000 2.317 375 D HA 0.498 5.139 4.640 0.000 0.000 0.234 375 D C -0.724 175.615 176.300 0.063 0.000 1.112 375 D CA 0.010 54.044 54.000 0.057 0.000 0.840 375 D CB 1.417 42.244 40.800 0.045 0.000 1.078 375 D HN 0.319 nan 8.370 nan 0.000 0.486 376 V N 3.545 123.493 119.914 0.056 0.000 2.407 376 V HA 0.473 4.594 4.120 0.000 0.000 0.291 376 V C -0.019 176.105 176.094 0.050 0.000 1.018 376 V CA -0.657 61.679 62.300 0.061 0.000 0.842 376 V CB 1.730 33.573 31.823 0.033 0.000 0.996 376 V HN 0.557 nan 8.190 nan 0.000 0.426 377 T N 5.962 120.563 114.554 0.078 0.000 2.824 377 T HA 0.578 4.928 4.350 0.000 0.000 0.282 377 T C -0.725 174.036 174.700 0.102 0.000 0.993 377 T CA -0.348 61.788 62.100 0.060 0.000 0.967 377 T CB 1.716 70.606 68.868 0.037 0.000 0.960 377 T HN 0.438 nan 8.240 nan 0.000 0.441 378 L N 4.673 125.931 121.223 0.060 0.000 2.262 378 L HA 0.533 4.873 4.340 0.000 0.000 0.288 378 L C -0.450 176.445 176.870 0.041 0.000 1.035 378 L CA -0.226 54.672 54.840 0.096 0.000 0.820 378 L CB 0.246 42.330 42.059 0.041 0.000 1.204 378 L HN 0.474 nan 8.230 nan 0.000 0.424 379 N N 3.151 121.881 118.700 0.050 0.000 2.518 379 N HA 0.438 5.178 4.740 0.000 0.000 0.284 379 N C 0.720 176.235 175.510 0.007 0.000 1.230 379 N CA 0.084 53.123 53.050 -0.017 0.000 0.941 379 N CB 1.735 40.171 38.487 -0.085 0.000 1.219 379 N HN 0.668 nan 8.380 nan 0.000 0.560 380 A N -0.006 122.803 122.820 -0.019 0.000 2.019 380 A HA -0.166 4.154 4.320 0.000 0.000 0.219 380 A C 0.842 178.423 177.584 -0.006 0.000 1.164 380 A CA 1.959 54.017 52.037 0.034 0.000 0.644 380 A CB -0.287 18.721 19.000 0.013 0.000 0.805 380 A HN 0.765 nan 8.150 nan 0.000 0.449 381 D N -2.268 117.936 120.400 -0.327 0.000 2.539 381 D HA 0.141 4.781 4.640 0.000 0.000 0.232 381 D C -0.329 174.981 176.300 -1.650 0.000 1.256 381 D CA 0.211 53.686 54.000 -0.876 0.000 0.810 381 D CB -0.864 39.626 40.800 -0.516 0.000 1.090 381 D HN 0.565 nan 8.370 nan 0.000 0.519 382 N N -0.106 117.864 118.700 -1.217 0.000 2.961 382 N HA 0.486 5.226 4.740 0.000 0.000 0.245 382 N C -1.426 173.913 175.510 -0.284 0.000 1.404 382 N CA -0.995 51.444 53.050 -1.019 0.000 0.880 382 N CB 1.007 39.138 38.487 -0.595 0.000 1.461 382 N HN -0.033 nan 8.380 nan 0.000 0.510 383 F N -0.961 118.951 119.950 -0.064 0.000 2.577 383 F HA 0.851 5.379 4.527 0.000 0.000 0.318 383 F C -1.341 174.446 175.800 -0.022 0.000 1.065 383 F CA -1.252 56.767 58.000 0.031 0.000 0.929 383 F CB 1.278 40.364 39.000 0.143 0.000 1.237 383 F HN 0.412 nan 8.300 nan 0.000 0.468 384 I N 3.047 123.765 120.570 0.246 0.000 2.498 384 I HA 0.498 4.668 4.170 0.000 0.000 0.290 384 I C -1.228 174.995 176.117 0.178 0.000 1.032 384 I CA -1.215 60.147 61.300 0.103 0.000 1.073 384 I CB 2.215 40.214 38.000 -0.002 0.000 1.251 384 I HN 0.481 nan 8.210 nan 0.000 0.426 385 V N 6.647 126.653 119.914 0.153 0.000 2.357 385 V HA 0.505 4.625 4.120 0.000 0.000 0.284 385 V C -0.138 176.008 176.094 0.086 0.000 1.018 385 V CA -0.520 61.868 62.300 0.147 0.000 0.841 385 V CB 1.655 33.601 31.823 0.206 0.000 0.991 385 V HN 0.662 nan 8.190 nan 0.000 0.437 386 R N 3.084 123.631 120.500 0.079 0.000 2.621 386 R HA 0.624 4.964 4.340 0.000 0.000 0.292 386 R C -1.408 174.950 176.300 0.097 0.000 0.969 386 R CA -0.504 55.632 56.100 0.060 0.000 0.887 386 R CB 2.121 32.437 30.300 0.026 0.000 1.180 386 R HN 0.971 nan 8.270 nan 0.000 0.450 387 D N 0.505 120.982 120.400 0.128 0.000 2.533 387 D HA 0.144 4.784 4.640 0.000 0.000 0.247 387 D C -0.530 175.840 176.300 0.116 0.000 1.056 387 D CA -0.742 53.339 54.000 0.134 0.000 1.054 387 D CB 1.072 41.979 40.800 0.179 0.000 1.400 387 D HN 0.316 nan 8.370 nan 0.000 0.533 388 N N -0.942 117.818 118.700 0.100 0.000 2.453 388 N HA 0.313 5.053 4.740 0.000 0.000 0.270 388 N C -0.082 175.479 175.510 0.084 0.000 1.195 388 N CA -0.332 52.766 53.050 0.080 0.000 0.902 388 N CB 0.433 38.956 38.487 0.059 0.000 1.186 388 N HN 0.532 nan 8.380 nan 0.000 0.510 389 G N -0.069 108.797 108.800 0.110 0.000 2.641 389 G HA2 0.434 4.394 3.960 0.000 0.000 0.239 389 G HA3 0.434 4.394 3.960 0.000 0.000 0.239 389 G C -2.098 172.843 174.900 0.070 0.000 1.402 389 G CA -0.720 44.444 45.100 0.106 0.000 1.046 389 G HN 0.192 nan 8.290 nan 0.000 0.565 418 G N -1.020 107.773 108.800 -0.012 0.000 2.484 418 G HA2 0.169 4.129 3.960 0.000 0.000 0.218 418 G HA3 0.169 4.129 3.960 0.000 0.000 0.218 418 G C 1.093 176.015 174.900 0.036 0.000 1.130 418 G CA 1.254 46.362 45.100 0.014 0.000 0.784 418 G HN 0.895 nan 8.290 nan 0.000 0.543 419 L N 1.689 122.910 121.223 -0.003 0.000 2.478 419 L HA 0.018 4.358 4.340 0.000 0.000 0.223 419 L C 3.000 179.941 176.870 0.118 0.000 1.140 419 L CA 0.936 55.793 54.840 0.028 0.000 0.842 419 L CB -0.124 41.762 42.059 -0.289 0.000 0.953 419 L HN 0.378 nan 8.230 nan 0.000 0.452 420 S N -0.094 115.646 115.700 0.066 0.000 2.414 420 S HA -0.131 4.339 4.470 0.000 0.000 0.227 420 S C 1.936 176.598 174.600 0.104 0.000 1.022 420 S CA 0.436 58.689 58.200 0.089 0.000 0.958 420 S CB -0.325 62.904 63.200 0.048 0.000 0.797 420 S HN 0.424 nan 8.310 nan 0.000 0.493 421 I N 1.365 121.990 120.570 0.092 0.000 2.394 421 I HA -0.093 4.078 4.170 0.000 0.000 0.251 421 I C 2.126 178.313 176.117 0.116 0.000 1.136 421 I CA 0.798 62.152 61.300 0.091 0.000 1.425 421 I CB -0.173 37.869 38.000 0.071 0.000 1.079 421 I HN 0.191 nan 8.210 nan 0.000 0.425 422 V N 1.052 121.057 119.914 0.153 0.000 2.287 422 V HA -0.361 3.760 4.120 0.000 0.000 0.248 422 V C 2.386 178.574 176.094 0.156 0.000 1.053 422 V CA 2.159 64.567 62.300 0.179 0.000 1.027 422 V CB -0.755 31.236 31.823 0.279 0.000 0.646 422 V HN 0.518 nan 8.190 nan 0.000 0.447 423 Q N -0.787 119.125 119.800 0.187 0.000 2.084 423 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 423 Q C 2.513 178.576 176.000 0.105 0.000 0.978 423 Q CA 1.584 57.471 55.803 0.139 0.000 0.844 423 Q CB -0.204 28.640 28.738 0.177 0.000 0.898 423 Q HN 0.568 nan 8.270 nan 0.000 0.426 424 R N 0.102 120.665 120.500 0.105 0.000 2.075 424 R HA -0.068 4.272 4.340 0.000 0.000 0.232 424 R C 2.213 178.579 176.300 0.109 0.000 1.126 424 R CA 1.115 57.269 56.100 0.091 0.000 0.963 424 R CB -0.178 30.169 30.300 0.079 0.000 0.858 424 R HN 0.272 nan 8.270 nan 0.000 0.435 425 I N 0.362 121.007 120.570 0.125 0.000 2.353 425 I HA -0.209 3.961 4.170 0.000 0.000 0.248 425 I C 2.556 178.810 176.117 0.229 0.000 1.119 425 I CA 0.933 62.339 61.300 0.177 0.000 1.417 425 I CB -0.316 37.758 38.000 0.123 0.000 1.078 425 I HN 0.180 nan 8.210 nan 0.000 0.421 426 A N 1.296 124.195 122.820 0.132 0.000 1.858 426 A HA -0.281 4.040 4.320 0.000 0.000 0.216 426 A C 2.650 180.315 177.584 0.135 0.000 1.190 426 A CA 2.749 54.852 52.037 0.110 0.000 0.617 426 A CB -1.068 17.960 19.000 0.047 0.000 0.827 426 A HN 0.341 nan 8.150 nan 0.000 0.443 427 K N -0.513 119.947 120.400 0.100 0.000 2.044 427 K HA -0.102 4.218 4.320 0.000 0.000 0.210 427 K C 2.017 178.663 176.600 0.077 0.000 1.049 427 K CA 1.890 58.222 56.287 0.076 0.000 0.927 427 K CB -1.408 31.128 32.500 0.059 0.000 0.713 427 K HN 0.509 nan 8.250 nan 0.000 0.443 428 L N 0.523 121.801 121.223 0.092 0.000 2.079 428 L HA -0.119 4.221 4.340 0.000 0.000 0.210 428 L C 1.946 178.789 176.870 -0.044 0.000 1.081 428 L CA 2.057 56.916 54.840 0.031 0.000 0.752 428 L CB -0.419 41.666 42.059 0.042 0.000 0.896 428 L HN 0.650 nan 8.230 nan 0.000 0.433 429 H N -0.299 118.783 119.070 0.020 0.000 2.533 429 H HA 0.448 5.005 4.556 0.000 0.000 0.271 429 H C 1.102 176.438 175.328 0.014 0.000 1.000 429 H CA 0.281 56.334 56.048 0.009 0.000 1.149 429 H CB -0.462 29.303 29.762 0.005 0.000 1.375 429 H HN 0.476 nan 8.280 nan 0.000 0.582 433 V N 0.593 120.389 119.914 -0.195 0.000 2.444 433 V HA 0.403 4.523 4.120 0.000 0.000 0.294 433 V C -0.126 175.684 176.094 -0.473 0.000 1.022 433 V CA -0.574 61.498 62.300 -0.379 0.000 0.850 433 V CB 1.955 33.526 31.823 -0.420 0.000 0.992 433 V HN 0.620 nan 8.190 nan 0.000 0.426 434 E N 4.068 123.957 120.200 -0.517 0.000 2.129 434 E HA 0.545 4.895 4.350 0.000 0.000 0.268 434 E C -1.563 174.732 176.600 -0.509 0.000 0.900 434 E CA -0.465 55.695 56.400 -0.400 0.000 0.755 434 E CB 1.090 30.639 29.700 -0.251 0.000 1.117 434 E HN 0.484 nan 8.360 nan 0.000 0.410 435 F N 1.901 121.798 119.950 -0.088 0.000 2.450 435 F HA 0.785 5.313 4.527 0.000 0.000 0.328 435 F C 1.118 176.828 175.800 -0.151 0.000 1.068 435 F CA 0.126 58.038 58.000 -0.146 0.000 1.007 435 F CB 2.035 41.081 39.000 0.077 0.000 1.251 435 F HN 0.619 nan 8.300 nan 0.000 0.492 436 G N 0.578 109.345 108.800 -0.055 0.000 2.356 436 G HA2 0.047 4.007 3.960 0.000 0.000 0.300 436 G HA3 0.047 4.007 3.960 0.000 0.000 0.300 436 G C -2.015 172.827 174.900 -0.098 0.000 1.331 436 G CA -1.256 43.835 45.100 -0.016 0.000 0.905 436 G HN 0.464 nan 8.290 nan 0.000 0.587 437 N N 0.518 119.217 118.700 -0.002 0.000 2.514 437 N HA 0.548 5.288 4.740 0.000 0.000 0.277 437 N C 0.647 176.137 175.510 -0.033 0.000 1.126 437 N CA 0.494 53.550 53.050 0.009 0.000 0.978 437 N CB 1.758 40.268 38.487 0.039 0.000 1.106 437 N HN 0.959 nan 8.380 nan 0.000 0.461 438 A N 1.608 124.410 122.820 -0.030 0.000 2.313 438 A HA 0.126 4.446 4.320 0.000 0.000 0.261 438 A C 1.221 178.796 177.584 -0.016 0.000 1.090 438 A CA -0.267 51.750 52.037 -0.034 0.000 0.807 438 A CB 0.435 19.420 19.000 -0.024 0.000 1.055 438 A HN 0.742 nan 8.150 nan 0.000 0.492 439 E N 0.232 120.420 120.200 -0.020 0.000 2.038 439 E HA -0.215 4.135 4.350 0.000 0.000 0.195 439 E C 1.435 178.033 176.600 -0.003 0.000 1.000 439 E CA 1.585 57.978 56.400 -0.013 0.000 0.803 439 E CB -0.092 29.599 29.700 -0.016 0.000 0.750 439 E HN 0.795 nan 8.360 nan 0.000 0.448 440 Q N 0.713 120.512 119.800 -0.000 0.000 2.329 440 Q HA 0.122 4.462 4.340 0.000 0.000 0.208 440 Q C 0.440 176.448 176.000 0.014 0.000 0.934 440 Q CA 0.729 56.536 55.803 0.007 0.000 0.951 440 Q CB 0.278 29.020 28.738 0.008 0.000 1.017 440 Q HN 0.192 nan 8.270 nan 0.000 0.490 441 G N -0.656 108.153 108.800 0.015 0.000 2.705 441 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 441 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 441 G C 0.067 174.991 174.900 0.039 0.000 1.285 441 G CA -0.199 44.916 45.100 0.025 0.000 0.800 441 G HN 1.175 nan 8.290 nan 0.000 0.611 442 G N -0.431 108.403 108.800 0.058 0.000 2.592 442 G HA2 0.451 4.411 3.960 0.000 0.000 0.684 442 G HA3 0.451 4.411 3.960 0.000 0.000 0.684 442 G C -0.369 174.614 174.900 0.137 0.000 1.291 442 G CA 0.096 45.252 45.100 0.095 0.000 0.891 442 G HN 2.116 nan 8.290 nan 0.000 0.544 443 F N 1.342 121.298 119.950 0.010 0.000 2.385 443 F HA 0.732 5.259 4.527 0.000 0.000 0.336 443 F C 0.329 176.160 175.800 0.052 0.000 1.100 443 F CA -0.230 57.780 58.000 0.017 0.000 1.116 443 F CB 1.626 40.616 39.000 -0.017 0.000 1.166 443 F HN 0.634 nan 8.300 nan 0.000 0.511 444 E N 4.434 124.163 120.200 -0.784 0.000 2.281 444 E HA 0.593 4.943 4.350 0.000 0.000 0.266 444 E C -1.877 174.366 176.600 -0.595 0.000 0.893 444 E CA -0.885 55.224 56.400 -0.485 0.000 0.798 444 E CB 1.404 30.956 29.700 -0.248 0.000 1.245 444 E HN 0.798 nan 8.360 nan 0.000 0.410 445 A N 4.802 127.427 122.820 -0.325 0.000 2.276 445 A HA 0.480 4.800 4.320 0.000 0.000 0.316 445 A C -0.624 176.826 177.584 -0.222 0.000 1.229 445 A CA -0.609 51.303 52.037 -0.208 0.000 0.851 445 A CB 0.854 19.912 19.000 0.096 0.000 1.165 445 A HN 0.516 nan 8.150 nan 0.000 0.513 446 K N 2.949 123.141 120.400 -0.347 0.000 2.483 446 K HA 0.553 4.873 4.320 0.000 0.000 0.256 446 K C -1.599 174.735 176.600 -0.443 0.000 0.961 446 K CA -0.363 55.718 56.287 -0.344 0.000 0.873 446 K CB 1.393 33.721 32.500 -0.286 0.000 1.107 446 K HN 0.442 nan 8.250 nan 0.000 0.432 447 V N 3.766 123.321 119.914 -0.599 0.000 2.394 447 V HA 0.394 4.514 4.120 0.000 0.000 0.282 447 V C -0.344 175.451 176.094 -0.498 0.000 1.031 447 V CA -0.499 61.435 62.300 -0.609 0.000 0.881 447 V CB 1.179 32.421 31.823 -0.969 0.000 0.982 447 V HN 0.927 nan 8.190 nan 0.000 0.451 448 S N 3.825 119.351 115.700 -0.290 0.000 2.599 448 S HA 0.923 5.393 4.470 0.000 0.000 0.287 448 S C -1.186 173.384 174.600 -0.050 0.000 1.105 448 S CA -0.844 57.127 58.200 -0.383 0.000 0.899 448 S CB 2.288 65.254 63.200 -0.390 0.000 1.100 448 S HN 0.912 nan 8.310 nan 0.000 0.482 449 W N -0.308 120.940 121.300 -0.088 0.000 3.018 449 W HA 0.717 5.378 4.660 0.000 0.000 0.382 449 W C -1.943 174.556 176.519 -0.033 0.000 1.161 449 W CA -1.363 55.954 57.345 -0.046 0.000 1.144 449 W CB 0.380 29.829 29.460 -0.019 0.000 1.499 449 W HN 0.495 nan 8.180 nan 0.000 0.596 450 L N 2.795 124.180 121.223 0.269 0.000 2.361 450 L HA 0.171 4.511 4.340 0.000 0.000 0.278 450 L C 0.638 177.647 176.870 0.232 0.000 1.113 450 L CA 0.018 54.947 54.840 0.148 0.000 0.849 450 L CB 0.387 42.519 42.059 0.120 0.000 1.155 450 L HN 0.721 nan 8.230 nan 0.000 0.452 451 E N 2.252 122.501 120.200 0.082 0.000 2.465 451 E HA 0.116 4.467 4.350 0.000 0.000 0.260 451 E C 0.275 176.955 176.600 0.133 0.000 0.980 451 E CA 0.120 56.585 56.400 0.108 0.000 0.927 451 E CB 0.505 30.209 29.700 0.007 0.000 0.934 451 E HN 0.730 nan 8.360 nan 0.000 0.459 452 H N 0.000 119.170 119.070 0.167 0.000 2.539 452 H HA 0.000 4.556 4.556 0.000 0.000 0.296 452 H CA 0.000 56.116 56.048 0.113 0.000 1.023 452 H CB 0.000 29.829 29.762 0.111 0.000 1.292 452 H HN 0.000 nan 8.280 nan 0.000 0.496