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 2oo1_1_A DATA FIRST_RESID 307 DATA SEQUENCE KLSEHLRYCD SILREMLSKK HAAYAWPFYK PVDAEALELH DYHDIIKHPM DATA SEQUENCE DLSTVKRKMD GREYPDAQGF AADVRLMFSN CYKYNPPDHE VVAMARKLQD DATA SEQUENCE VFEMRFAKMP 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 307 K HA 0.000 nan 4.320 nan 0.000 0.191 307 K C 0.000 176.613 176.600 0.021 0.000 0.988 307 K CA 0.000 56.296 56.287 0.015 0.000 0.838 307 K CB 0.000 32.506 32.500 0.011 0.000 1.064 308 L N 2.434 123.672 121.223 0.025 0.000 2.375 308 L HA 0.556 4.896 4.340 0.000 0.000 0.271 308 L C 1.553 178.439 176.870 0.025 0.000 1.107 308 L CA -0.759 54.101 54.840 0.033 0.000 0.806 308 L CB 1.829 43.909 42.059 0.035 0.000 1.146 308 L HN 1.013 nan 8.230 nan 0.000 0.447 309 S N 0.458 116.173 115.700 0.025 0.000 2.580 309 S HA -0.057 4.413 4.470 0.000 0.000 0.261 309 S C 1.008 175.619 174.600 0.018 0.000 1.366 309 S CA -0.083 58.118 58.200 0.001 0.000 0.996 309 S CB 0.723 63.910 63.200 -0.023 0.000 0.902 309 S HN 0.809 nan 8.310 nan 0.000 0.566 310 E N 0.612 120.811 120.200 -0.003 0.000 2.049 310 E HA -0.292 4.058 4.350 0.000 0.000 0.198 310 E C 1.792 178.479 176.600 0.145 0.000 1.007 310 E CA 1.969 58.397 56.400 0.045 0.000 0.809 310 E CB -0.434 29.275 29.700 0.015 0.000 0.749 310 E HN 0.881 nan 8.360 nan 0.000 0.450 311 H N -0.246 118.827 119.070 0.004 0.000 2.352 311 H HA -0.107 4.449 4.556 0.000 0.000 0.299 311 H C 2.345 177.692 175.328 0.031 0.000 1.097 311 H CA 1.060 57.110 56.048 0.004 0.000 1.311 311 H CB 0.064 29.821 29.762 -0.009 0.000 1.377 311 H HN 0.204 nan 8.280 nan 0.000 0.504 312 L N 0.274 121.580 121.223 0.139 0.000 2.217 312 L HA -0.097 4.243 4.340 0.000 0.000 0.211 312 L C 2.482 179.350 176.870 -0.002 0.000 1.107 312 L CA 0.611 55.473 54.840 0.037 0.000 0.783 312 L CB -0.132 41.960 42.059 0.056 0.000 0.919 312 L HN 0.203 nan 8.230 nan 0.000 0.442 313 R N -1.021 119.506 120.500 0.045 0.000 2.096 313 R HA -0.217 4.123 4.340 0.000 0.000 0.235 313 R C 2.242 178.557 176.300 0.024 0.000 1.127 313 R CA 1.701 57.818 56.100 0.030 0.000 0.968 313 R CB -0.490 29.839 30.300 0.049 0.000 0.861 313 R HN 0.288 nan 8.270 nan 0.000 0.440 314 Y N 0.761 121.033 120.300 -0.046 0.000 2.200 314 Y HA -0.277 4.273 4.550 0.000 0.000 0.290 314 Y C 2.392 178.228 175.900 -0.106 0.000 1.137 314 Y CA 1.250 59.313 58.100 -0.062 0.000 1.163 314 Y CB -0.290 38.127 38.460 -0.071 0.000 0.988 314 Y HN 0.031 nan 8.280 nan 0.000 0.518 315 C N 0.224 119.465 119.300 -0.099 0.000 2.413 315 C HA -0.203 4.257 4.460 0.000 0.000 0.276 315 C C 2.497 177.189 174.990 -0.496 0.000 1.248 315 C CA 1.625 60.347 59.018 -0.493 0.000 1.742 315 C CB -1.279 25.872 27.740 -0.981 0.000 2.017 315 C HN 0.722 nan 8.230 nan 0.000 0.481 316 D N 0.502 120.725 120.400 -0.294 0.000 2.149 316 D HA -0.131 4.509 4.640 0.000 0.000 0.198 316 D C 2.131 178.371 176.300 -0.099 0.000 0.990 316 D CA 1.662 55.578 54.000 -0.140 0.000 0.839 316 D CB 0.033 40.793 40.800 -0.067 0.000 0.948 316 D HN 0.356 nan 8.370 nan 0.000 0.460 317 S N -0.734 114.870 115.700 -0.160 0.000 2.382 317 S HA -0.088 4.382 4.470 0.000 0.000 0.228 317 S C 1.996 176.516 174.600 -0.133 0.000 1.027 317 S CA 0.680 58.781 58.200 -0.165 0.000 0.991 317 S CB -0.228 62.811 63.200 -0.267 0.000 0.823 317 S HN 0.356 nan 8.310 nan 0.000 0.469 318 I N 0.823 121.302 120.570 -0.151 0.000 2.252 318 I HA -0.154 4.016 4.170 0.000 0.000 0.245 318 I C 2.268 178.493 176.117 0.179 0.000 1.102 318 I CA 0.723 62.049 61.300 0.044 0.000 1.385 318 I CB -0.317 37.815 38.000 0.220 0.000 1.064 318 I HN 0.244 nan 8.210 nan 0.000 0.414 319 L N 1.161 122.507 121.223 0.205 0.000 2.046 319 L HA -0.198 4.143 4.340 0.000 0.000 0.208 319 L C 2.644 179.595 176.870 0.134 0.000 1.077 319 L CA 1.772 56.749 54.840 0.228 0.000 0.747 319 L CB -0.761 41.443 42.059 0.241 0.000 0.896 319 L HN 0.108 nan 8.230 nan 0.000 0.432 320 R N -0.445 120.101 120.500 0.077 0.000 2.083 320 R HA -0.256 4.084 4.340 0.000 0.000 0.237 320 R C 2.315 178.668 176.300 0.088 0.000 1.137 320 R CA 2.021 58.155 56.100 0.056 0.000 0.951 320 R CB -0.314 29.999 30.300 0.023 0.000 0.851 320 R HN 0.628 nan 8.270 nan 0.000 0.434 321 E N 0.215 120.479 120.200 0.106 0.000 2.051 321 E HA -0.223 4.127 4.350 0.000 0.000 0.192 321 E C 2.058 178.814 176.600 0.261 0.000 0.991 321 E CA 1.707 58.213 56.400 0.177 0.000 0.799 321 E CB -0.094 29.707 29.700 0.169 0.000 0.748 321 E HN 0.365 nan 8.360 nan 0.000 0.449 322 M N 0.129 119.853 119.600 0.208 0.000 2.267 322 M HA -0.156 4.324 4.480 0.000 0.000 0.263 322 M C 1.916 178.378 176.300 0.270 0.000 1.063 322 M CA 1.120 56.549 55.300 0.215 0.000 1.090 322 M CB -0.046 32.670 32.600 0.194 0.000 1.392 322 M HN 0.228 nan 8.290 nan 0.000 0.422 323 L N -0.230 121.106 121.223 0.188 0.000 2.592 323 L HA 0.061 4.401 4.340 0.000 0.000 0.227 323 L C 1.268 178.183 176.870 0.075 0.000 1.127 323 L CA -0.471 54.420 54.840 0.084 0.000 0.884 323 L CB -0.172 41.865 42.059 -0.037 0.000 1.065 323 L HN 0.213 nan 8.230 nan 0.000 0.457 324 S N -1.637 114.152 115.700 0.148 0.000 2.652 324 S HA 0.088 4.558 4.470 0.000 0.000 0.270 324 S C 1.300 175.956 174.600 0.095 0.000 1.243 324 S CA -0.737 57.520 58.200 0.096 0.000 0.999 324 S CB 1.808 65.061 63.200 0.088 0.000 0.973 324 S HN -0.048 nan 8.310 nan 0.000 0.544 325 K N 1.058 121.484 120.400 0.043 0.000 2.152 325 K HA -0.096 4.224 4.320 0.000 0.000 0.206 325 K C 2.054 178.634 176.600 -0.033 0.000 1.048 325 K CA 1.744 58.048 56.287 0.028 0.000 0.933 325 K CB -0.895 31.611 32.500 0.011 0.000 0.721 325 K HN 0.790 nan 8.250 nan 0.000 0.447 326 K N -0.243 120.088 120.400 -0.114 0.000 2.152 326 K HA -0.192 4.128 4.320 0.000 0.000 0.206 326 K C 1.306 177.676 176.600 -0.382 0.000 1.048 326 K CA 1.732 57.855 56.287 -0.272 0.000 0.933 326 K CB -0.074 32.158 32.500 -0.446 0.000 0.721 326 K HN 0.475 nan 8.250 nan 0.000 0.447 327 H N -1.565 117.457 119.070 -0.080 0.000 2.672 327 H HA 0.228 4.784 4.556 0.000 0.000 0.277 327 H C 1.339 176.358 175.328 -0.515 0.000 1.074 327 H CA 0.484 56.294 56.048 -0.396 0.000 1.173 327 H CB 0.792 30.466 29.762 -0.146 0.000 1.558 327 H HN 0.246 nan 8.280 nan 0.000 0.539 328 A N 1.213 123.987 122.820 -0.077 0.000 1.972 328 A HA -0.080 4.240 4.320 0.000 0.000 0.219 328 A C 2.579 180.199 177.584 0.060 0.000 1.169 328 A CA 1.361 53.442 52.037 0.073 0.000 0.635 328 A CB -0.450 18.663 19.000 0.188 0.000 0.810 328 A HN 0.376 nan 8.150 nan 0.000 0.446 329 A N -0.721 122.083 122.820 -0.026 0.000 1.978 329 A HA -0.065 4.255 4.320 0.000 0.000 0.220 329 A C 1.919 179.629 177.584 0.211 0.000 1.170 329 A CA 1.692 53.823 52.037 0.156 0.000 0.636 329 A CB -0.712 18.390 19.000 0.171 0.000 0.810 329 A HN 1.033 nan 8.150 nan 0.000 0.448 330 Y N -4.533 115.861 120.300 0.158 0.000 2.430 330 Y HA 0.676 5.226 4.550 0.000 0.000 0.254 330 Y C 2.030 177.944 175.900 0.024 0.000 1.088 330 Y CA -0.006 58.126 58.100 0.054 0.000 1.267 330 Y CB -0.329 38.192 38.460 0.101 0.000 1.204 330 Y HN 0.109 nan 8.280 nan 0.000 0.515 331 A N 2.274 125.067 122.820 -0.045 0.000 2.072 331 A HA -0.004 4.316 4.320 0.000 0.000 0.216 331 A C 1.797 179.167 177.584 -0.356 0.000 1.156 331 A CA 0.655 52.733 52.037 0.068 0.000 0.701 331 A CB -1.251 17.860 19.000 0.184 0.000 0.816 331 A HN 0.795 nan 8.150 nan 0.000 0.458 332 W N 0.633 121.557 121.300 -0.627 0.000 2.350 332 W HA -0.080 4.580 4.660 0.000 0.000 0.289 332 W C -1.663 174.420 176.519 -0.727 0.000 1.215 332 W CA 1.326 58.005 57.345 -1.111 0.000 1.236 332 W CB -2.148 26.965 29.460 -0.577 0.000 1.130 332 W HN 0.263 nan 8.180 nan 0.000 0.541 333 P HA -0.116 nan 4.420 nan 0.000 0.228 333 P C 0.725 177.431 177.300 -0.990 0.000 1.151 333 P CA 1.405 63.802 63.100 -1.171 0.000 0.770 333 P CB -0.615 30.134 31.700 -1.585 0.000 0.786 334 F N -4.266 115.534 119.950 -0.249 0.000 2.695 334 F HA 0.173 4.700 4.527 0.000 0.000 0.303 334 F C 1.621 177.462 175.800 0.068 0.000 1.091 334 F CA -0.081 57.851 58.000 -0.113 0.000 1.300 334 F CB -0.522 38.405 39.000 -0.122 0.000 1.071 334 F HN -0.130 nan 8.300 nan 0.000 0.578 335 Y N 0.461 120.802 120.300 0.068 0.000 2.314 335 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 335 Y C 1.152 177.076 175.900 0.039 0.000 1.129 335 Y CA 0.515 58.661 58.100 0.077 0.000 1.201 335 Y CB -0.240 38.282 38.460 0.104 0.000 0.999 335 Y HN -0.205 nan 8.280 nan 0.000 0.541 336 K N -0.780 119.720 120.400 0.167 0.000 2.480 336 K HA 0.397 4.717 4.320 0.000 0.000 0.258 336 K C -2.935 173.674 176.600 0.014 0.000 0.990 336 K CA -2.311 54.024 56.287 0.080 0.000 0.857 336 K CB 1.350 33.895 32.500 0.075 0.000 1.384 336 K HN -0.265 nan 8.250 nan 0.000 0.446 337 P HA 0.052 nan 4.420 nan 0.000 0.268 337 P C -0.271 176.975 177.300 -0.089 0.000 1.205 337 P CA -0.391 62.696 63.100 -0.023 0.000 0.771 337 P CB 0.385 32.090 31.700 0.009 0.000 0.858 338 V N 3.569 123.372 119.914 -0.184 0.000 2.557 338 V HA -0.073 4.047 4.120 0.000 0.000 0.301 338 V C 0.849 176.782 176.094 -0.270 0.000 1.026 338 V CA 0.894 62.968 62.300 -0.376 0.000 1.137 338 V CB -0.260 31.060 31.823 -0.839 0.000 0.917 338 V HN 0.570 nan 8.190 nan 0.000 0.484 339 D N 4.537 124.802 120.400 -0.224 0.000 2.473 339 D HA 0.448 5.088 4.640 0.000 0.000 0.226 339 D C 0.800 176.997 176.300 -0.171 0.000 1.089 339 D CA 0.064 53.990 54.000 -0.123 0.000 0.883 339 D CB 1.636 42.390 40.800 -0.076 0.000 1.029 339 D HN 0.542 nan 8.370 nan 0.000 0.517 340 A N 3.501 126.232 122.820 -0.149 0.000 1.933 340 A HA -0.161 4.159 4.320 0.000 0.000 0.218 340 A C 2.022 179.502 177.584 -0.173 0.000 1.175 340 A CA 2.217 54.137 52.037 -0.195 0.000 0.628 340 A CB -0.615 18.365 19.000 -0.032 0.000 0.814 340 A HN 0.587 nan 8.150 nan 0.000 0.444 341 E N -0.363 119.807 120.200 -0.050 0.000 2.028 341 E HA 0.048 4.398 4.350 0.000 0.000 0.191 341 E C 2.326 178.885 176.600 -0.068 0.000 0.988 341 E CA 1.923 58.317 56.400 -0.010 0.000 0.799 341 E CB -1.188 28.564 29.700 0.086 0.000 0.755 341 E HN 1.021 nan 8.360 nan 0.000 0.447 342 A N 0.221 123.006 122.820 -0.059 0.000 1.972 342 A HA 0.107 4.427 4.320 0.000 0.000 0.219 342 A C 2.352 179.888 177.584 -0.080 0.000 1.169 342 A CA 1.412 53.418 52.037 -0.051 0.000 0.635 342 A CB -0.246 18.731 19.000 -0.039 0.000 0.810 342 A HN 0.450 nan 8.150 nan 0.000 0.446 343 L N -1.093 120.050 121.223 -0.133 0.000 2.591 343 L HA 0.052 4.392 4.340 0.000 0.000 0.228 343 L C 0.128 176.895 176.870 -0.171 0.000 1.133 343 L CA 0.350 55.107 54.840 -0.139 0.000 0.880 343 L CB -0.529 41.416 42.059 -0.189 0.000 1.033 343 L HN 0.461 nan 8.230 nan 0.000 0.450 344 E N 0.420 120.446 120.200 -0.290 0.000 2.476 344 E HA -0.218 4.132 4.350 0.000 0.000 0.251 344 E C -0.232 176.122 176.600 -0.410 0.000 1.130 344 E CA 0.175 56.285 56.400 -0.483 0.000 0.736 344 E CB -1.621 27.995 29.700 -0.141 0.000 1.298 344 E HN 0.465 nan 8.360 nan 0.000 0.400 345 L N 1.174 122.171 121.223 -0.376 0.000 2.603 345 L HA 0.239 4.579 4.340 0.000 0.000 0.242 345 L C 1.256 178.072 176.870 -0.091 0.000 1.169 345 L CA -0.682 54.081 54.840 -0.129 0.000 1.029 345 L CB 0.114 42.080 42.059 -0.154 0.000 1.361 345 L HN 0.190 nan 8.230 nan 0.000 0.439 346 H N 0.631 119.754 119.070 0.088 0.000 2.546 346 H HA -0.063 4.494 4.556 0.000 0.000 0.277 346 H C 0.988 176.380 175.328 0.107 0.000 1.004 346 H CA 1.035 57.133 56.048 0.083 0.000 1.231 346 H CB 0.309 30.112 29.762 0.068 0.000 1.382 346 H HN 0.661 nan 8.280 nan 0.000 0.580 347 D N -0.642 119.897 120.400 0.232 0.000 2.328 347 D HA -0.137 4.503 4.640 0.000 0.000 0.221 347 D C 1.760 178.155 176.300 0.159 0.000 1.072 347 D CA -0.280 53.837 54.000 0.194 0.000 0.850 347 D CB -0.786 40.130 40.800 0.193 0.000 0.922 347 D HN 0.246 nan 8.370 nan 0.000 0.516 348 Y N 1.583 121.833 120.300 -0.085 0.000 2.165 348 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 348 Y C 1.803 177.518 175.900 -0.309 0.000 1.155 348 Y CA 1.846 59.717 58.100 -0.382 0.000 1.164 348 Y CB -0.163 37.881 38.460 -0.694 0.000 0.978 348 Y HN 0.128 nan 8.280 nan 0.000 0.513 349 H N -0.709 118.359 119.070 -0.002 0.000 2.551 349 H HA -0.012 4.544 4.556 0.000 0.000 0.266 349 H C 1.117 176.397 175.328 -0.080 0.000 0.977 349 H CA 0.991 56.999 56.048 -0.068 0.000 1.163 349 H CB 0.081 29.854 29.762 0.019 0.000 1.381 349 H HN 0.498 nan 8.280 nan 0.000 0.581 350 D N 0.413 120.839 120.400 0.043 0.000 2.183 350 D HA -0.035 4.605 4.640 0.000 0.000 0.203 350 D C 2.107 178.391 176.300 -0.027 0.000 0.969 350 D CA 0.539 54.550 54.000 0.019 0.000 0.842 350 D CB 0.408 41.236 40.800 0.046 0.000 0.957 350 D HN 0.411 nan 8.370 nan 0.000 0.484 351 I N 0.147 120.677 120.570 -0.067 0.000 2.810 351 I HA -0.025 4.145 4.170 0.000 0.000 0.262 351 I C 0.434 176.456 176.117 -0.157 0.000 1.131 351 I CA 0.279 61.539 61.300 -0.067 0.000 1.453 351 I CB 0.620 38.648 38.000 0.047 0.000 1.161 351 I HN -0.182 nan 8.210 nan 0.000 0.444 352 I N 2.287 122.650 120.570 -0.346 0.000 2.307 352 I HA 0.155 4.325 4.170 0.000 0.000 0.289 352 I C 0.776 176.758 176.117 -0.226 0.000 1.021 352 I CA -0.054 61.028 61.300 -0.363 0.000 1.224 352 I CB 1.271 38.798 38.000 -0.787 0.000 1.376 352 I HN 0.082 nan 8.210 nan 0.000 0.470 353 K N 4.217 124.507 120.400 -0.184 0.000 2.356 353 K HA 0.115 4.435 4.320 0.000 0.000 0.195 353 K C 0.204 176.499 176.600 -0.508 0.000 1.037 353 K CA 0.700 56.801 56.287 -0.311 0.000 1.014 353 K CB 0.239 32.523 32.500 -0.360 0.000 0.815 353 K HN 0.461 nan 8.250 nan 0.000 0.507 354 H N 0.635 119.701 119.070 -0.005 0.000 2.569 354 H HA 0.311 4.867 4.556 0.000 0.000 0.247 354 H C -2.517 172.820 175.328 0.014 0.000 1.346 354 H CA -2.476 53.575 56.048 0.006 0.000 1.502 354 H CB 0.897 30.654 29.762 -0.009 0.000 1.512 354 H HN -0.103 nan 8.280 nan 0.000 0.502 355 P HA 0.106 nan 4.420 nan 0.000 0.269 355 P C -0.005 177.348 177.300 0.089 0.000 1.215 355 P CA -0.219 62.969 63.100 0.147 0.000 0.780 355 P CB 0.815 32.661 31.700 0.243 0.000 0.898 356 M N 2.098 121.725 119.600 0.045 0.000 2.534 356 M HA 0.444 4.924 4.480 0.000 0.000 0.280 356 M C -2.267 174.012 176.300 -0.034 0.000 1.217 356 M CA -0.389 54.904 55.300 -0.011 0.000 0.893 356 M CB 2.035 34.594 32.600 -0.068 0.000 1.730 356 M HN 0.486 nan 8.290 nan 0.000 0.483 357 D N 2.546 122.924 120.400 -0.036 0.000 2.665 357 D HA 0.262 4.902 4.640 0.000 0.000 0.287 357 D C -0.404 175.887 176.300 -0.014 0.000 1.266 357 D CA -0.549 53.442 54.000 -0.014 0.000 0.830 357 D CB 0.698 41.513 40.800 0.025 0.000 1.356 357 D HN 0.707 nan 8.370 nan 0.000 0.437 358 L N 0.571 121.815 121.223 0.034 0.000 2.217 358 L HA -0.133 4.208 4.340 0.000 0.000 0.211 358 L C 2.609 179.514 176.870 0.058 0.000 1.107 358 L CA 1.591 56.455 54.840 0.040 0.000 0.783 358 L CB -0.433 41.697 42.059 0.118 0.000 0.919 358 L HN 0.545 nan 8.230 nan 0.000 0.442 359 S N -1.587 114.150 115.700 0.062 0.000 2.402 359 S HA -0.160 4.310 4.470 0.000 0.000 0.229 359 S C 1.891 176.517 174.600 0.043 0.000 1.021 359 S CA 1.568 59.795 58.200 0.045 0.000 0.974 359 S CB -0.528 62.697 63.200 0.041 0.000 0.800 359 S HN 0.336 nan 8.310 nan 0.000 0.484 360 T N 2.044 116.621 114.554 0.039 0.000 2.896 360 T HA 0.084 4.434 4.350 0.000 0.000 0.263 360 T C 1.892 176.632 174.700 0.068 0.000 1.050 360 T CA 1.157 63.278 62.100 0.036 0.000 1.140 360 T CB -0.440 68.443 68.868 0.025 0.000 0.877 360 T HN 0.290 nan 8.240 nan 0.000 0.457 361 V N 1.771 121.738 119.914 0.087 0.000 2.407 361 V HA -0.184 3.936 4.120 0.000 0.000 0.248 361 V C 2.462 178.705 176.094 0.247 0.000 1.055 361 V CA 1.722 64.141 62.300 0.199 0.000 1.049 361 V CB -0.536 31.337 31.823 0.083 0.000 0.662 361 V HN 0.433 nan 8.190 nan 0.000 0.455 362 K N 0.473 120.963 120.400 0.150 0.000 2.025 362 K HA -0.209 4.111 4.320 0.000 0.000 0.207 362 K C 2.411 179.069 176.600 0.098 0.000 1.049 362 K CA 1.626 57.989 56.287 0.127 0.000 0.933 362 K CB -0.235 32.309 32.500 0.074 0.000 0.714 362 K HN 0.320 nan 8.250 nan 0.000 0.438 363 R N 0.894 121.432 120.500 0.063 0.000 2.091 363 R HA -0.152 4.188 4.340 0.000 0.000 0.238 363 R C 1.885 178.190 176.300 0.008 0.000 1.136 363 R CA 1.928 58.045 56.100 0.029 0.000 0.959 363 R CB -0.043 30.264 30.300 0.011 0.000 0.856 363 R HN 0.149 nan 8.270 nan 0.000 0.437 364 K N -0.143 120.253 120.400 -0.007 0.000 2.057 364 K HA -0.168 4.152 4.320 0.000 0.000 0.207 364 K C 2.091 178.640 176.600 -0.085 0.000 1.049 364 K CA 1.616 57.811 56.287 -0.153 0.000 0.931 364 K CB -0.198 32.066 32.500 -0.393 0.000 0.714 364 K HN 0.112 nan 8.250 nan 0.000 0.440 365 M N 1.897 121.603 119.600 0.176 0.000 2.065 365 M HA -0.182 4.298 4.480 0.000 0.000 0.259 365 M C 1.135 177.502 176.300 0.111 0.000 1.069 365 M CA 1.846 57.298 55.300 0.254 0.000 1.110 365 M CB -0.291 32.477 32.600 0.281 0.000 1.328 365 M HN -0.004 nan 8.290 nan 0.000 0.405 366 D N -0.470 119.975 120.400 0.075 0.000 2.149 366 D HA -0.094 4.546 4.640 0.000 0.000 0.198 366 D C 1.801 178.112 176.300 0.019 0.000 0.990 366 D CA 1.677 55.701 54.000 0.040 0.000 0.839 366 D CB -0.741 40.077 40.800 0.030 0.000 0.948 366 D HN 0.598 nan 8.370 nan 0.000 0.460 367 G N 0.002 108.802 108.800 0.000 0.000 2.848 367 G HA2 -0.159 3.801 3.960 0.000 0.000 0.208 367 G HA3 -0.159 3.801 3.960 0.000 0.000 0.208 367 G C 0.313 175.198 174.900 -0.026 0.000 1.152 367 G CA -0.236 44.851 45.100 -0.021 0.000 0.789 367 G HN 0.019 nan 8.290 nan 0.000 0.531 368 R N -0.122 120.376 120.500 -0.004 0.000 3.516 368 R HA -0.173 4.167 4.340 0.000 0.000 0.271 368 R C 0.692 176.974 176.300 -0.029 0.000 1.098 368 R CA 1.069 57.175 56.100 0.011 0.000 0.732 368 R CB -2.426 27.884 30.300 0.018 0.000 1.152 368 R HN 0.632 nan 8.270 nan 0.000 0.455 369 E N -0.715 119.408 120.200 -0.127 0.000 2.371 369 E HA -0.051 4.299 4.350 0.000 0.000 0.194 369 E C -0.230 176.246 176.600 -0.206 0.000 1.012 369 E CA 0.550 56.826 56.400 -0.206 0.000 0.860 369 E CB 0.060 29.571 29.700 -0.315 0.000 0.811 369 E HN 0.318 nan 8.360 nan 0.000 0.502 370 Y N 1.183 121.525 120.300 0.071 0.000 2.336 370 Y HA 0.116 4.666 4.550 0.000 0.000 0.335 370 Y C -1.368 174.579 175.900 0.079 0.000 1.046 370 Y CA -2.514 55.642 58.100 0.093 0.000 1.198 370 Y CB 0.626 39.176 38.460 0.150 0.000 1.182 370 Y HN -0.014 nan 8.280 nan 0.000 0.502 371 P HA 0.042 nan 4.420 nan 0.000 0.235 371 P C -0.808 176.581 177.300 0.149 0.000 1.177 371 P CA 0.821 64.007 63.100 0.143 0.000 0.785 371 P CB 0.606 32.369 31.700 0.106 0.000 0.885 372 D N -2.817 117.702 120.400 0.198 0.000 2.692 372 D HA 0.399 5.039 4.640 0.000 0.000 0.303 372 D C 0.656 177.097 176.300 0.235 0.000 1.278 372 D CA -0.685 53.429 54.000 0.190 0.000 0.852 372 D CB 0.055 40.953 40.800 0.164 0.000 1.375 372 D HN -0.157 nan 8.370 nan 0.000 0.453 373 A N -0.547 122.436 122.820 0.273 0.000 1.933 373 A HA -0.150 4.170 4.320 0.000 0.000 0.218 373 A C 2.003 179.836 177.584 0.415 0.000 1.175 373 A CA 2.053 54.307 52.037 0.363 0.000 0.628 373 A CB -0.914 18.305 19.000 0.365 0.000 0.814 373 A HN 0.378 nan 8.150 nan 0.000 0.444 374 Q N -1.148 118.846 119.800 0.322 0.000 2.124 374 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 374 Q C 2.383 178.464 176.000 0.135 0.000 0.977 374 Q CA 1.236 57.182 55.803 0.239 0.000 0.850 374 Q CB -1.162 27.688 28.738 0.186 0.000 0.901 374 Q HN 0.897 nan 8.270 nan 0.000 0.429 375 G N -0.588 108.307 108.800 0.159 0.000 2.408 375 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 375 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 375 G C 1.194 176.078 174.900 -0.025 0.000 1.150 375 G CA 0.706 45.903 45.100 0.161 0.000 0.776 375 G HN 0.533 nan 8.290 nan 0.000 0.542 376 F N 2.519 122.195 119.950 -0.456 0.000 2.069 376 F HA -0.011 4.516 4.527 0.000 0.000 0.298 376 F C 2.778 178.318 175.800 -0.435 0.000 1.113 376 F CA 1.734 59.220 58.000 -0.857 0.000 1.214 376 F CB -0.365 38.277 39.000 -0.596 0.000 0.978 376 F HN 0.218 nan 8.300 nan 0.000 0.474 377 A N 0.599 123.251 122.820 -0.281 0.000 1.940 377 A HA -0.106 4.214 4.320 0.000 0.000 0.219 377 A C 2.413 179.748 177.584 -0.415 0.000 1.176 377 A CA 1.926 53.684 52.037 -0.464 0.000 0.631 377 A CB -1.648 16.986 19.000 -0.610 0.000 0.814 377 A HN 0.599 nan 8.150 nan 0.000 0.446 378 A N -0.222 122.452 122.820 -0.244 0.000 1.908 378 A HA -0.205 4.115 4.320 0.000 0.000 0.218 378 A C 1.841 179.286 177.584 -0.231 0.000 1.181 378 A CA 2.039 53.974 52.037 -0.170 0.000 0.627 378 A CB -0.564 18.397 19.000 -0.064 0.000 0.818 378 A HN 0.451 nan 8.150 nan 0.000 0.445 379 D N -0.582 119.654 120.400 -0.273 0.000 2.123 379 D HA -0.065 4.575 4.640 0.000 0.000 0.200 379 D C 2.082 178.108 176.300 -0.457 0.000 0.976 379 D CA 1.285 55.131 54.000 -0.257 0.000 0.831 379 D CB -0.248 40.487 40.800 -0.108 0.000 0.974 379 D HN 0.188 nan 8.370 nan 0.000 0.469 380 V N 0.955 120.426 119.914 -0.739 0.000 2.427 380 V HA -0.183 3.937 4.120 0.000 0.000 0.248 380 V C 2.391 177.957 176.094 -0.879 0.000 1.051 380 V CA 1.420 63.122 62.300 -0.997 0.000 1.048 380 V CB -0.334 30.564 31.823 -1.541 0.000 0.666 380 V HN 0.150 nan 8.190 nan 0.000 0.456 381 R N -0.472 119.683 120.500 -0.575 0.000 2.115 381 R HA -0.112 4.229 4.340 0.000 0.000 0.230 381 R C 2.235 178.426 176.300 -0.182 0.000 1.111 381 R CA 1.261 57.226 56.100 -0.225 0.000 0.976 381 R CB -0.509 29.727 30.300 -0.107 0.000 0.870 381 R HN 0.397 nan 8.270 nan 0.000 0.445 382 L N 1.109 122.194 121.223 -0.230 0.000 2.017 382 L HA -0.156 4.184 4.340 0.000 0.000 0.208 382 L C 2.297 179.048 176.870 -0.197 0.000 1.073 382 L CA 1.669 56.416 54.840 -0.156 0.000 0.745 382 L CB -0.488 41.493 42.059 -0.129 0.000 0.894 382 L HN 0.136 nan 8.230 nan 0.000 0.432 383 M N -1.539 117.856 119.600 -0.340 0.000 2.082 383 M HA -0.290 4.190 4.480 0.000 0.000 0.258 383 M C 2.109 178.156 176.300 -0.422 0.000 1.069 383 M CA 2.205 57.268 55.300 -0.395 0.000 1.102 383 M CB -0.238 31.990 32.600 -0.620 0.000 1.336 383 M HN 0.277 nan 8.290 nan 0.000 0.404 384 F N -0.011 119.693 119.950 -0.409 0.000 2.146 384 F HA -0.097 4.430 4.527 0.000 0.000 0.298 384 F C 2.705 178.060 175.800 -0.742 0.000 1.096 384 F CA 1.389 59.003 58.000 -0.642 0.000 1.275 384 F CB -1.257 37.415 39.000 -0.547 0.000 1.008 384 F HN 0.168 nan 8.300 nan 0.000 0.480 385 S N 0.241 115.847 115.700 -0.156 0.000 2.383 385 S HA -0.194 4.276 4.470 0.000 0.000 0.229 385 S C 1.867 176.452 174.600 -0.025 0.000 1.030 385 S CA 1.302 59.499 58.200 -0.006 0.000 1.002 385 S CB -0.448 62.787 63.200 0.059 0.000 0.829 385 S HN 0.346 nan 8.310 nan 0.000 0.467 386 N N 0.847 119.513 118.700 -0.055 0.000 2.104 386 N HA -0.104 4.636 4.740 0.000 0.000 0.190 386 N C 1.901 177.436 175.510 0.042 0.000 1.024 386 N CA 1.042 54.090 53.050 -0.003 0.000 0.853 386 N CB -0.946 37.548 38.487 0.011 0.000 1.008 386 N HN 0.455 nan 8.380 nan 0.000 0.424 387 C N 0.302 119.578 119.300 -0.041 0.000 2.453 387 C HA -0.081 4.379 4.460 0.000 0.000 0.277 387 C C 2.355 177.380 174.990 0.060 0.000 1.262 387 C CA 0.361 59.382 59.018 0.005 0.000 1.718 387 C CB -1.328 26.398 27.740 -0.025 0.000 2.031 387 C HN 0.388 nan 8.230 nan 0.000 0.480 388 Y N 1.492 121.855 120.300 0.106 0.000 2.224 388 Y HA -0.076 4.474 4.550 0.000 0.000 0.289 388 Y C 2.514 178.444 175.900 0.050 0.000 1.146 388 Y CA 1.730 59.868 58.100 0.063 0.000 1.182 388 Y CB -1.025 37.459 38.460 0.040 0.000 0.983 388 Y HN 0.436 nan 8.280 nan 0.000 0.524 389 K N -0.771 119.742 120.400 0.189 0.000 2.025 389 K HA -0.239 4.081 4.320 0.000 0.000 0.207 389 K C 2.142 178.792 176.600 0.083 0.000 1.049 389 K CA 1.492 57.846 56.287 0.111 0.000 0.933 389 K CB -0.533 32.013 32.500 0.076 0.000 0.714 389 K HN 0.293 nan 8.250 nan 0.000 0.438 390 Y N 1.416 121.722 120.300 0.009 0.000 2.243 390 Y HA 0.040 4.590 4.550 0.000 0.000 0.293 390 Y C 0.354 176.267 175.900 0.023 0.000 1.124 390 Y CA 0.787 58.885 58.100 -0.003 0.000 1.159 390 Y CB 0.199 38.674 38.460 0.025 0.000 1.008 390 Y HN 0.040 nan 8.280 nan 0.000 0.527 391 N N 1.838 120.553 118.700 0.025 0.000 2.508 391 N HA 0.207 4.947 4.740 0.000 0.000 0.285 391 N C -2.665 172.848 175.510 0.004 0.000 1.144 391 N CA -1.461 51.575 53.050 -0.024 0.000 0.978 391 N CB 0.492 38.965 38.487 -0.023 0.000 1.180 391 N HN 0.021 nan 8.380 nan 0.000 0.484 392 P HA 0.101 nan 4.420 nan 0.000 0.268 392 P C -1.816 175.541 177.300 0.095 0.000 1.205 392 P CA -0.924 62.207 63.100 0.051 0.000 0.771 392 P CB 0.179 31.916 31.700 0.063 0.000 0.858 393 P HA -0.149 nan 4.420 nan 0.000 0.225 393 P C 0.519 177.858 177.300 0.066 0.000 1.148 393 P CA 1.326 64.460 63.100 0.057 0.000 0.779 393 P CB 0.001 31.709 31.700 0.014 0.000 0.780 394 D N -2.719 117.721 120.400 0.066 0.000 2.340 394 D HA -0.070 4.570 4.640 0.000 0.000 0.217 394 D C 0.680 177.031 176.300 0.086 0.000 1.081 394 D CA -0.308 53.726 54.000 0.056 0.000 0.842 394 D CB -1.206 39.607 40.800 0.022 0.000 0.934 394 D HN 0.182 nan 8.370 nan 0.000 0.511 395 H N 1.541 120.631 119.070 0.034 0.000 2.897 395 H HA 0.007 4.563 4.556 0.000 0.000 0.347 395 H C 1.014 176.368 175.328 0.042 0.000 1.068 395 H CA 0.428 56.499 56.048 0.039 0.000 1.426 395 H CB 1.634 31.427 29.762 0.052 0.000 1.410 395 H HN -0.050 nan 8.280 nan 0.000 0.597 396 E N 3.396 123.671 120.200 0.125 0.000 2.160 396 E HA -0.137 4.213 4.350 0.000 0.000 0.195 396 E C 1.884 178.624 176.600 0.233 0.000 0.991 396 E CA 1.128 57.617 56.400 0.149 0.000 0.810 396 E CB -0.344 29.393 29.700 0.063 0.000 0.742 396 E HN 0.438 nan 8.360 nan 0.000 0.466 397 V N -0.766 119.393 119.914 0.408 0.000 2.809 397 V HA -0.122 3.998 4.120 0.000 0.000 0.256 397 V C 2.017 178.214 176.094 0.171 0.000 1.080 397 V CA 1.232 63.605 62.300 0.122 0.000 1.102 397 V CB 0.026 31.775 31.823 -0.124 0.000 0.705 397 V HN 0.225 nan 8.190 nan 0.000 0.475 398 V N 0.383 120.419 119.914 0.204 0.000 2.453 398 V HA -0.134 3.986 4.120 0.000 0.000 0.247 398 V C 2.741 178.965 176.094 0.216 0.000 1.048 398 V CA 1.836 64.289 62.300 0.255 0.000 1.049 398 V CB -0.873 31.096 31.823 0.244 0.000 0.672 398 V HN 0.620 nan 8.190 nan 0.000 0.457 399 A N -0.638 122.268 122.820 0.142 0.000 1.930 399 A HA -0.191 4.130 4.320 0.000 0.000 0.217 399 A C 2.211 179.834 177.584 0.065 0.000 1.175 399 A CA 1.938 54.021 52.037 0.075 0.000 0.627 399 A CB -0.411 18.621 19.000 0.052 0.000 0.815 399 A HN 0.495 nan 8.150 nan 0.000 0.443 400 M N -0.604 119.071 119.600 0.125 0.000 2.099 400 M HA -0.079 4.401 4.480 0.000 0.000 0.262 400 M C 2.558 178.980 176.300 0.205 0.000 1.067 400 M CA 1.329 56.735 55.300 0.176 0.000 1.124 400 M CB -0.392 32.309 32.600 0.169 0.000 1.353 400 M HN 0.447 nan 8.290 nan 0.000 0.410 401 A N 0.533 123.496 122.820 0.239 0.000 1.883 401 A HA -0.189 4.131 4.320 0.000 0.000 0.217 401 A C 2.197 179.688 177.584 -0.154 0.000 1.186 401 A CA 1.700 53.734 52.037 -0.005 0.000 0.624 401 A CB -0.698 18.331 19.000 0.048 0.000 0.822 401 A HN 0.409 nan 8.150 nan 0.000 0.444 402 R N -0.414 120.091 120.500 0.010 0.000 2.081 402 R HA -0.121 4.219 4.340 0.000 0.000 0.235 402 R C 2.247 178.431 176.300 -0.194 0.000 1.131 402 R CA 1.677 57.723 56.100 -0.089 0.000 0.960 402 R CB -0.294 29.972 30.300 -0.056 0.000 0.856 402 R HN 0.540 nan 8.270 nan 0.000 0.436 403 K N 0.342 120.622 120.400 -0.200 0.000 2.057 403 K HA -0.163 4.157 4.320 0.000 0.000 0.207 403 K C 2.046 178.494 176.600 -0.255 0.000 1.049 403 K CA 1.042 57.122 56.287 -0.344 0.000 0.931 403 K CB -0.207 31.866 32.500 -0.713 0.000 0.714 403 K HN 0.035 nan 8.250 nan 0.000 0.440 404 L N 1.543 122.705 121.223 -0.101 0.000 2.109 404 L HA -0.145 4.196 4.340 0.000 0.000 0.207 404 L C 2.397 179.181 176.870 -0.145 0.000 1.086 404 L CA 1.586 56.456 54.840 0.051 0.000 0.760 404 L CB -0.347 41.833 42.059 0.202 0.000 0.910 404 L HN 0.157 nan 8.230 nan 0.000 0.437 405 Q N -0.909 118.525 119.800 -0.610 0.000 2.119 405 Q HA -0.209 4.131 4.340 0.000 0.000 0.201 405 Q C 1.636 177.511 176.000 -0.208 0.000 0.972 405 Q CA 1.668 57.019 55.803 -0.753 0.000 0.847 405 Q CB 0.049 28.120 28.738 -1.111 0.000 0.903 405 Q HN 0.501 nan 8.270 nan 0.000 0.433 406 D N -0.309 119.984 120.400 -0.178 0.000 2.116 406 D HA -0.174 4.466 4.640 0.000 0.000 0.193 406 D C 1.908 178.185 176.300 -0.037 0.000 0.998 406 D CA 1.410 55.355 54.000 -0.092 0.000 0.836 406 D CB -0.284 40.456 40.800 -0.099 0.000 0.951 406 D HN 0.145 nan 8.370 nan 0.000 0.449 407 V N 0.986 120.883 119.914 -0.028 0.000 2.255 407 V HA -0.261 3.859 4.120 0.000 0.000 0.247 407 V C 2.202 178.332 176.094 0.060 0.000 1.051 407 V CA 1.692 63.989 62.300 -0.004 0.000 1.018 407 V CB -0.707 31.038 31.823 -0.130 0.000 0.641 407 V HN 0.105 nan 8.190 nan 0.000 0.445 408 F N 1.396 121.357 119.950 0.017 0.000 2.069 408 F HA -0.173 4.354 4.527 0.000 0.000 0.298 408 F C 2.517 178.399 175.800 0.136 0.000 1.113 408 F CA 2.074 60.139 58.000 0.107 0.000 1.214 408 F CB -0.386 38.712 39.000 0.165 0.000 0.978 408 F HN 0.126 nan 8.300 nan 0.000 0.474 409 E N 0.035 120.141 120.200 -0.156 0.000 2.110 409 E HA -0.240 4.110 4.350 0.000 0.000 0.193 409 E C 2.137 178.653 176.600 -0.139 0.000 0.988 409 E CA 1.520 57.789 56.400 -0.219 0.000 0.804 409 E CB -0.637 29.051 29.700 -0.021 0.000 0.745 409 E HN 0.489 nan 8.360 nan 0.000 0.458 410 M N 0.978 120.535 119.600 -0.072 0.000 2.099 410 M HA -0.086 4.394 4.480 0.000 0.000 0.262 410 M C 1.856 178.149 176.300 -0.012 0.000 1.067 410 M CA 1.504 56.787 55.300 -0.028 0.000 1.124 410 M CB -0.039 32.560 32.600 -0.001 0.000 1.353 410 M HN -0.175 nan 8.290 nan 0.000 0.410 411 R N -0.626 119.873 120.500 -0.001 0.000 2.081 411 R HA -0.116 4.224 4.340 0.000 0.000 0.235 411 R C 2.257 178.647 176.300 0.149 0.000 1.131 411 R CA 1.587 57.736 56.100 0.081 0.000 0.960 411 R CB -1.740 28.602 30.300 0.070 0.000 0.856 411 R HN 0.494 nan 8.270 nan 0.000 0.436 412 F N 1.578 121.416 119.950 -0.187 0.000 2.134 412 F HA -0.146 4.381 4.527 0.000 0.000 0.299 412 F C 2.246 177.975 175.800 -0.117 0.000 1.097 412 F CA 1.408 59.309 58.000 -0.164 0.000 1.264 412 F CB -0.344 38.309 39.000 -0.579 0.000 1.001 412 F HN 0.062 nan 8.300 nan 0.000 0.479 413 A N -0.394 122.361 122.820 -0.108 0.000 2.015 413 A HA -0.132 4.188 4.320 0.000 0.000 0.219 413 A C 1.984 179.448 177.584 -0.201 0.000 1.163 413 A CA 1.221 53.169 52.037 -0.149 0.000 0.646 413 A CB -0.441 18.524 19.000 -0.057 0.000 0.806 413 A HN 0.217 nan 8.150 nan 0.000 0.448 414 K N -0.604 119.709 120.400 -0.146 0.000 2.444 414 K HA 0.155 4.475 4.320 0.000 0.000 0.193 414 K C 0.561 176.941 176.600 -0.366 0.000 1.024 414 K CA -0.154 56.046 56.287 -0.145 0.000 1.077 414 K CB -0.448 32.048 32.500 -0.006 0.000 0.833 414 K HN 0.665 nan 8.250 nan 0.000 0.517 415 M N 2.761 121.960 119.600 -0.668 0.000 2.284 415 M HA 0.010 4.490 4.480 0.000 0.000 0.351 415 M C -1.924 173.914 176.300 -0.770 0.000 1.443 415 M CA -0.954 53.558 55.300 -1.313 0.000 1.031 415 M CB 0.338 32.245 32.600 -1.156 0.000 1.893 415 M HN -0.139 nan 8.290 nan 0.000 0.456 416 P HA 0.000 nan 4.420 nan 0.000 0.216 416 P CA 0.000 62.893 63.100 -0.345 0.000 0.800 416 P CB 0.000 31.563 31.700 -0.229 0.000 0.726