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 2ci9_1_B DATA FIRST_RESID 277 DATA SEQUENCE PLGSPWYYGK VTRHQAEMAL NERGHEGDFL IRDSESSPND FSVSLKAQGK DATA SEQUENCE NKHFKVQLKE TVYCIGQRKF STMEELVEHY KKAPIFTSEQ GEKLYLVKHL DATA SEQUENCE S 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 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P C 0.000 177.230 177.300 -0.117 0.000 1.155 277 P CA 0.000 nan 63.100 nan 0.000 0.800 277 P CB 0.000 nan 31.700 nan 0.000 0.726 278 L N 0.280 121.444 121.223 -0.099 0.000 2.540 278 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 278 L C 1.440 178.231 176.870 -0.132 0.000 1.212 278 L CA 2.203 56.978 54.840 -0.109 0.000 0.893 278 L CB 0.252 42.266 42.059 -0.074 0.000 1.138 278 L HN 1.734 nan 8.230 nan 0.000 0.491 279 G N 2.411 111.112 108.800 -0.165 0.000 2.213 279 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 279 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 279 G C 0.424 175.141 174.900 -0.305 0.000 0.992 279 G CA 0.123 45.119 45.100 -0.173 0.000 0.632 279 G HN 0.641 nan 8.290 nan 0.000 0.511 280 S N 2.010 117.439 115.700 -0.451 0.000 2.272 280 S HA 0.428 4.898 4.470 -0.000 0.000 0.207 280 S C -0.929 173.152 174.600 -0.865 0.000 1.336 280 S CA -0.135 57.528 58.200 -0.895 0.000 1.259 280 S CB 1.589 64.322 63.200 -0.777 0.000 1.130 280 S HN 0.405 nan 8.310 nan 0.000 0.444 281 P HA -0.067 nan 4.420 nan 0.000 0.222 281 P C 1.510 178.559 177.300 -0.419 0.000 1.147 281 P CA 0.734 63.442 63.100 -0.653 0.000 0.790 281 P CB -0.171 30.922 31.700 -1.013 0.000 0.780 282 W N -1.323 119.900 121.300 -0.128 0.000 2.595 282 W HA -0.009 4.651 4.660 -0.000 0.000 0.257 282 W C 0.366 177.009 176.519 0.208 0.000 1.267 282 W CA -0.487 56.840 57.345 -0.029 0.000 1.300 282 W CB -1.627 27.742 29.460 -0.151 0.000 1.120 282 W HN -0.110 nan 8.180 nan 0.000 0.618 283 Y N 1.807 122.150 120.300 0.072 0.000 2.486 283 Y HA 0.103 4.653 4.550 0.000 0.000 0.348 283 Y C 0.163 176.211 175.900 0.246 0.000 1.000 283 Y CA -1.052 57.174 58.100 0.209 0.000 1.253 283 Y CB 0.021 38.435 38.460 -0.075 0.000 1.140 283 Y HN -0.139 nan 8.280 nan 0.000 0.526 284 Y N 4.260 124.383 120.300 -0.296 0.000 2.457 284 Y HA 0.257 4.807 4.550 -0.000 0.000 0.263 284 Y C 1.630 177.224 175.900 -0.510 0.000 1.164 284 Y CA 0.027 57.940 58.100 -0.313 0.000 1.274 284 Y CB 0.006 38.404 38.460 -0.104 0.000 1.097 284 Y HN 0.915 nan 8.280 nan 0.000 0.523 285 G N 0.895 109.116 108.800 -0.965 0.000 2.574 285 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.286 285 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.286 285 G C 0.232 175.061 174.900 -0.119 0.000 1.212 285 G CA 0.119 44.856 45.100 -0.605 0.000 0.979 285 G HN 0.283 nan 8.290 nan 0.000 0.557 286 K N 0.871 121.245 120.400 -0.044 0.000 2.111 286 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 286 K C 0.250 176.859 176.600 0.015 0.000 1.157 286 K CA 0.053 56.346 56.287 0.010 0.000 1.048 286 K CB -0.217 32.292 32.500 0.016 0.000 1.498 286 K HN 1.137 nan 8.250 nan 0.000 0.344 287 V N 0.708 120.648 119.914 0.043 0.000 2.604 287 V HA 0.495 4.615 4.120 -0.000 0.000 0.305 287 V C 0.162 176.288 176.094 0.053 0.000 1.043 287 V CA -0.769 61.569 62.300 0.063 0.000 0.888 287 V CB 1.217 33.118 31.823 0.130 0.000 0.995 287 V HN 0.607 nan 8.190 nan 0.000 0.429 288 T N 1.556 116.135 114.554 0.042 0.000 2.766 288 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 288 T C 1.116 175.830 174.700 0.023 0.000 1.024 288 T CA 0.484 62.603 62.100 0.032 0.000 1.018 288 T CB 0.934 69.829 68.868 0.044 0.000 1.002 288 T HN 0.969 nan 8.240 nan 0.000 0.532 289 R N -0.350 120.143 120.500 -0.011 0.000 2.083 289 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 289 R C 2.359 178.668 176.300 0.016 0.000 1.137 289 R CA 1.832 57.888 56.100 -0.073 0.000 0.951 289 R CB -0.708 29.467 30.300 -0.208 0.000 0.851 289 R HN 0.922 nan 8.270 nan 0.000 0.434 290 H N 0.214 119.263 119.070 -0.035 0.000 2.357 290 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 290 H C 1.834 177.171 175.328 0.016 0.000 1.082 290 H CA 1.959 58.003 56.048 -0.007 0.000 1.342 290 H CB 0.179 29.933 29.762 -0.013 0.000 1.389 290 H HN 0.418 nan 8.280 nan 0.000 0.511 291 Q N 0.093 119.842 119.800 -0.085 0.000 2.096 291 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 291 Q C 2.546 178.505 176.000 -0.068 0.000 0.982 291 Q CA 1.386 57.131 55.803 -0.096 0.000 0.850 291 Q CB -0.054 28.686 28.738 0.004 0.000 0.901 291 Q HN 0.497 nan 8.270 nan 0.000 0.422 292 A N 1.159 123.969 122.820 -0.018 0.000 1.902 292 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 292 A C 1.831 179.401 177.584 -0.024 0.000 1.181 292 A CA 1.568 53.601 52.037 -0.007 0.000 0.623 292 A CB -0.428 18.601 19.000 0.048 0.000 0.818 292 A HN 0.342 nan 8.150 nan 0.000 0.443 293 E N -0.582 119.611 120.200 -0.012 0.000 2.058 293 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 293 E C 2.127 178.672 176.600 -0.091 0.000 0.997 293 E CA 1.552 57.939 56.400 -0.021 0.000 0.801 293 E CB -0.297 29.429 29.700 0.043 0.000 0.746 293 E HN 0.647 nan 8.360 nan 0.000 0.450 294 M N 0.358 119.841 119.600 -0.196 0.000 2.080 294 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 294 M C 2.539 178.794 176.300 -0.076 0.000 1.068 294 M CA 1.519 56.720 55.300 -0.166 0.000 1.109 294 M CB -0.311 32.141 32.600 -0.246 0.000 1.342 294 M HN 0.151 nan 8.290 nan 0.000 0.405 295 A N 0.548 123.337 122.820 -0.052 0.000 1.877 295 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 295 A C 2.094 179.672 177.584 -0.011 0.000 1.186 295 A CA 1.409 53.446 52.037 -0.001 0.000 0.620 295 A CB -0.958 18.076 19.000 0.057 0.000 0.822 295 A HN 0.438 nan 8.150 nan 0.000 0.443 296 L N -0.173 121.027 121.223 -0.039 0.000 2.046 296 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 296 L C 2.305 179.150 176.870 -0.043 0.000 1.077 296 L CA 1.361 56.174 54.840 -0.045 0.000 0.747 296 L CB -0.609 41.409 42.059 -0.068 0.000 0.896 296 L HN 0.368 nan 8.230 nan 0.000 0.432 297 N N -0.137 118.535 118.700 -0.047 0.000 2.216 297 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 297 N C 1.746 177.234 175.510 -0.037 0.000 1.017 297 N CA 1.142 54.164 53.050 -0.047 0.000 0.861 297 N CB -0.058 38.405 38.487 -0.040 0.000 0.986 297 N HN 0.449 nan 8.380 nan 0.000 0.428 298 E N 0.122 120.309 120.200 -0.022 0.000 2.170 298 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 298 E C 1.433 178.040 176.600 0.013 0.000 0.981 298 E CA 0.633 57.029 56.400 -0.006 0.000 0.830 298 E CB 0.193 29.891 29.700 -0.003 0.000 0.775 298 E HN 0.445 nan 8.360 nan 0.000 0.470 299 R N -0.378 120.136 120.500 0.024 0.000 2.541 299 R HA 0.243 4.583 4.340 -0.000 0.000 0.332 299 R C 0.504 176.863 176.300 0.098 0.000 0.951 299 R CA -0.049 56.088 56.100 0.062 0.000 1.136 299 R CB 0.466 30.801 30.300 0.058 0.000 1.449 299 R HN -0.066 nan 8.270 nan 0.000 0.531 300 G N 0.666 109.495 108.800 0.048 0.000 2.395 300 G HA2 0.288 4.248 3.960 -0.000 0.000 0.283 300 G HA3 0.288 4.248 3.960 -0.000 0.000 0.283 300 G C -1.002 173.924 174.900 0.044 0.000 1.178 300 G CA -0.313 44.820 45.100 0.055 0.000 0.837 300 G HN 0.193 nan 8.290 nan 0.000 0.518 301 H N 0.640 119.706 119.070 -0.005 0.000 2.595 301 H HA 0.207 4.763 4.556 -0.000 0.000 0.346 301 H C -0.115 175.221 175.328 0.013 0.000 1.181 301 H CA -0.763 55.287 56.048 0.002 0.000 1.242 301 H CB 1.799 31.562 29.762 0.001 0.000 1.652 301 H HN 0.433 nan 8.280 nan 0.000 0.548 302 E N 0.569 120.820 120.200 0.086 0.000 2.529 302 E HA -0.042 4.308 4.350 -0.000 0.000 0.259 302 E C 1.060 177.721 176.600 0.102 0.000 0.966 302 E CA 1.070 57.509 56.400 0.065 0.000 0.937 302 E CB 0.551 30.283 29.700 0.054 0.000 0.923 302 E HN 1.006 nan 8.360 nan 0.000 0.468 303 G N 3.625 112.489 108.800 0.105 0.000 2.225 303 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 303 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 303 G C -0.001 175.028 174.900 0.215 0.000 0.988 303 G CA 0.164 45.352 45.100 0.147 0.000 0.625 303 G HN 0.523 nan 8.290 nan 0.000 0.527 304 D N 0.709 121.208 120.400 0.164 0.000 2.382 304 D HA 0.591 5.231 4.640 -0.000 0.000 0.245 304 D C 0.442 176.872 176.300 0.217 0.000 1.120 304 D CA 0.689 54.779 54.000 0.150 0.000 0.890 304 D CB 0.662 41.494 40.800 0.054 0.000 1.201 304 D HN 0.569 nan 8.370 nan 0.000 0.433 305 F N 0.044 120.006 119.950 0.020 0.000 2.685 305 F HA 0.723 5.250 4.527 0.000 0.000 0.315 305 F C -1.978 173.822 175.800 0.001 0.000 1.126 305 F CA -1.369 56.629 58.000 -0.005 0.000 0.950 305 F CB 0.789 39.794 39.000 0.008 0.000 1.360 305 F HN 0.167 nan 8.300 nan 0.000 0.469 306 L N 0.255 121.466 121.223 -0.021 0.000 2.469 306 L HA 0.785 5.125 4.340 -0.000 0.000 0.256 306 L C -1.768 175.221 176.870 0.198 0.000 1.006 306 L CA -1.075 53.688 54.840 -0.128 0.000 0.832 306 L CB 2.191 43.823 42.059 -0.711 0.000 1.421 306 L HN 0.738 nan 8.230 nan 0.000 0.410 307 I N 1.765 122.544 120.570 0.349 0.000 2.406 307 I HA 0.658 4.828 4.170 -0.000 0.000 0.290 307 I C -0.437 175.961 176.117 0.468 0.000 0.999 307 I CA -0.618 60.947 61.300 0.440 0.000 1.124 307 I CB 1.717 40.019 38.000 0.503 0.000 1.289 307 I HN 0.844 nan 8.210 nan 0.000 0.441 308 R N 3.001 123.747 120.500 0.409 0.000 2.837 308 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 308 R C -1.465 175.095 176.300 0.435 0.000 0.993 308 R CA -1.006 55.294 56.100 0.332 0.000 0.931 308 R CB 1.448 31.856 30.300 0.180 0.000 1.206 308 R HN 0.284 nan 8.270 nan 0.000 0.474 309 D N 1.427 122.022 120.400 0.325 0.000 2.458 309 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 309 D C 0.006 176.337 176.300 0.052 0.000 1.146 309 D CA 0.394 54.470 54.000 0.127 0.000 0.877 309 D CB 1.273 42.111 40.800 0.064 0.000 1.176 309 D HN 0.489 nan 8.370 nan 0.000 0.461 310 S N 1.188 116.870 115.700 -0.030 0.000 2.560 310 S HA -0.053 4.417 4.470 -0.000 0.000 0.284 310 S C 1.144 175.733 174.600 -0.019 0.000 1.327 310 S CA -0.254 57.945 58.200 -0.002 0.000 1.055 310 S CB 0.914 64.108 63.200 -0.009 0.000 0.868 310 S HN 0.493 nan 8.310 nan 0.000 0.506 311 E N 2.538 122.730 120.200 -0.014 0.000 2.042 311 E HA -0.077 4.273 4.350 -0.000 0.000 0.189 311 E C 1.956 178.542 176.600 -0.023 0.000 0.974 311 E CA 1.137 57.526 56.400 -0.018 0.000 0.806 311 E CB -0.261 29.426 29.700 -0.022 0.000 0.769 311 E HN 0.844 nan 8.360 nan 0.000 0.451 312 S N -0.568 115.116 115.700 -0.027 0.000 2.428 312 S HA 0.044 4.514 4.470 -0.000 0.000 0.230 312 S C 0.966 175.555 174.600 -0.018 0.000 1.014 312 S CA 0.299 58.485 58.200 -0.023 0.000 0.957 312 S CB 0.343 63.527 63.200 -0.026 0.000 0.784 312 S HN -0.003 nan 8.310 nan 0.000 0.499 313 S N 2.682 118.370 115.700 -0.020 0.000 2.259 313 S HA 0.427 4.897 4.470 -0.000 0.000 0.181 313 S C -2.440 172.133 174.600 -0.044 0.000 1.589 313 S CA -1.025 57.162 58.200 -0.021 0.000 1.234 313 S CB 1.574 64.770 63.200 -0.007 0.000 1.119 313 S HN 0.183 nan 8.310 nan 0.000 0.458 314 P HA -0.069 nan 4.420 nan 0.000 0.223 314 P C 0.982 178.212 177.300 -0.118 0.000 1.144 314 P CA 0.930 63.986 63.100 -0.073 0.000 0.783 314 P CB 0.110 31.784 31.700 -0.044 0.000 0.771 315 N N -0.791 117.854 118.700 -0.091 0.000 2.459 315 N HA -0.047 4.693 4.740 -0.000 0.000 0.181 315 N C 0.417 175.823 175.510 -0.173 0.000 1.046 315 N CA 0.988 53.977 53.050 -0.101 0.000 0.904 315 N CB -0.380 38.084 38.487 -0.038 0.000 0.964 315 N HN 0.232 nan 8.380 nan 0.000 0.444 316 D N -0.859 119.438 120.400 -0.170 0.000 2.478 316 D HA 0.366 5.006 4.640 -0.000 0.000 0.263 316 D C -0.209 175.897 176.300 -0.322 0.000 1.153 316 D CA -0.236 53.699 54.000 -0.108 0.000 1.038 316 D CB 0.746 41.562 40.800 0.026 0.000 1.120 316 D HN -0.153 nan 8.370 nan 0.000 0.564 317 F N -0.570 119.486 119.950 0.178 0.000 2.598 317 F HA 0.520 5.047 4.527 -0.000 0.000 0.327 317 F C 0.286 176.190 175.800 0.173 0.000 1.057 317 F CA -0.679 57.443 58.000 0.204 0.000 0.957 317 F CB 1.777 40.926 39.000 0.250 0.000 1.278 317 F HN -0.061 nan 8.300 nan 0.000 0.484 318 S N 0.724 116.648 115.700 0.372 0.000 2.557 318 S HA 0.591 5.061 4.470 -0.000 0.000 0.291 318 S C -1.147 173.621 174.600 0.281 0.000 1.116 318 S CA -0.749 57.612 58.200 0.269 0.000 0.992 318 S CB 1.871 65.182 63.200 0.185 0.000 1.028 318 S HN 0.296 nan 8.310 nan 0.000 0.484 319 V N 3.145 123.216 119.914 0.260 0.000 2.383 319 V HA 0.431 4.551 4.120 -0.000 0.000 0.275 319 V C -0.043 176.182 176.094 0.218 0.000 1.036 319 V CA -0.309 62.140 62.300 0.249 0.000 0.889 319 V CB 1.177 33.127 31.823 0.211 0.000 0.985 319 V HN 0.886 nan 8.190 nan 0.000 0.459 320 S N 5.864 121.660 115.700 0.161 0.000 2.456 320 S HA 0.706 5.176 4.470 -0.000 0.000 0.316 320 S C -0.702 173.897 174.600 -0.001 0.000 1.089 320 S CA -0.429 57.764 58.200 -0.011 0.000 1.101 320 S CB 1.409 64.642 63.200 0.055 0.000 0.995 320 S HN 0.560 nan 8.310 nan 0.000 0.468 321 L N 3.595 124.758 121.223 -0.101 0.000 2.356 321 L HA 0.628 4.968 4.340 -0.000 0.000 0.277 321 L C -0.503 176.313 176.870 -0.089 0.000 0.996 321 L CA -0.775 54.068 54.840 0.004 0.000 0.822 321 L CB 1.399 43.512 42.059 0.090 0.000 1.256 321 L HN 0.437 nan 8.230 nan 0.000 0.413 322 K N 3.933 124.314 120.400 -0.031 0.000 2.447 322 K HA 0.644 4.964 4.320 -0.000 0.000 0.281 322 K C -0.902 175.661 176.600 -0.061 0.000 1.031 322 K CA 0.871 57.124 56.287 -0.057 0.000 1.019 322 K CB 0.360 32.847 32.500 -0.020 0.000 0.918 322 K HN 0.796 nan 8.250 nan 0.000 0.476 323 A N 4.102 126.863 122.820 -0.099 0.000 2.587 323 A HA 0.388 4.708 4.320 -0.000 0.000 0.293 323 A C -1.228 176.304 177.584 -0.087 0.000 1.087 323 A CA -0.878 51.102 52.037 -0.096 0.000 0.692 323 A CB 0.990 19.891 19.000 -0.165 0.000 1.291 323 A HN 0.726 nan 8.150 nan 0.000 0.407 324 Q N 0.135 119.898 119.800 -0.061 0.000 2.337 324 Q HA 0.378 4.717 4.340 -0.000 0.000 0.270 324 Q C 1.316 177.283 176.000 -0.055 0.000 1.002 324 Q CA 1.345 57.119 55.803 -0.050 0.000 0.888 324 Q CB 0.768 29.491 28.738 -0.025 0.000 1.222 324 Q HN 1.807 nan 8.270 nan 0.000 0.400 325 G N 2.998 111.770 108.800 -0.048 0.000 4.754 325 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.222 325 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.222 325 G C 0.087 174.956 174.900 -0.052 0.000 1.377 325 G CA 0.704 45.779 45.100 -0.042 0.000 0.942 325 G HN 0.540 nan 8.290 nan 0.000 0.671 326 K N 0.959 121.312 120.400 -0.078 0.000 2.482 326 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 326 K C -0.452 176.053 176.600 -0.158 0.000 0.936 326 K CA -0.840 55.391 56.287 -0.093 0.000 0.791 326 K CB 0.855 33.308 32.500 -0.078 0.000 1.213 326 K HN 0.322 nan 8.250 nan 0.000 0.428 327 N N 2.684 121.283 118.700 -0.169 0.000 2.415 327 N HA 0.110 4.850 4.740 -0.000 0.000 0.248 327 N C -0.741 174.496 175.510 -0.455 0.000 1.271 327 N CA 0.065 52.945 53.050 -0.283 0.000 0.913 327 N CB 0.554 38.876 38.487 -0.275 0.000 1.129 327 N HN 0.387 nan 8.380 nan 0.000 0.444 328 K N 1.276 121.325 120.400 -0.586 0.000 2.123 328 K HA 0.390 4.710 4.320 -0.000 0.000 0.259 328 K C -0.398 175.582 176.600 -1.033 0.000 0.960 328 K CA -0.436 55.377 56.287 -0.789 0.000 0.872 328 K CB 1.258 33.262 32.500 -0.827 0.000 1.079 328 K HN 0.523 nan 8.250 nan 0.000 0.440 329 H N 1.987 120.605 119.070 -0.752 0.000 2.840 329 H HA 0.372 4.927 4.556 -0.000 0.000 0.340 329 H C -0.912 174.027 175.328 -0.650 0.000 1.004 329 H CA -0.532 55.208 56.048 -0.512 0.000 1.288 329 H CB 0.883 30.500 29.762 -0.241 0.000 1.607 329 H HN 0.328 nan 8.280 nan 0.000 0.522 330 F N 1.265 121.259 119.950 0.073 0.000 2.495 330 F HA 0.298 4.825 4.527 -0.000 0.000 0.327 330 F C 0.668 176.510 175.800 0.070 0.000 1.103 330 F CA -0.929 57.092 58.000 0.035 0.000 0.949 330 F CB 1.836 40.802 39.000 -0.057 0.000 1.142 330 F HN 0.230 nan 8.300 nan 0.000 0.457 331 K N 2.356 122.897 120.400 0.236 0.000 2.276 331 K HA 0.588 4.908 4.320 -0.000 0.000 0.283 331 K C -1.372 175.356 176.600 0.213 0.000 1.044 331 K CA -0.277 56.126 56.287 0.192 0.000 0.944 331 K CB 0.773 33.358 32.500 0.141 0.000 1.012 331 K HN 0.547 nan 8.250 nan 0.000 0.472 332 V N 5.192 125.258 119.914 0.253 0.000 2.409 332 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 332 V C -0.668 175.623 176.094 0.329 0.000 1.020 332 V CA -0.834 61.646 62.300 0.301 0.000 0.848 332 V CB 1.441 33.471 31.823 0.344 0.000 0.990 332 V HN 0.811 nan 8.190 nan 0.000 0.430 333 Q N 3.409 123.364 119.800 0.258 0.000 2.293 333 Q HA 0.573 4.913 4.340 -0.000 0.000 0.261 333 Q C -0.999 175.105 176.000 0.172 0.000 0.960 333 Q CA -0.893 55.026 55.803 0.193 0.000 0.882 333 Q CB 2.778 31.586 28.738 0.118 0.000 1.275 333 Q HN 0.596 nan 8.270 nan 0.000 0.445 334 L N 3.466 124.771 121.223 0.137 0.000 2.270 334 L HA 0.342 4.682 4.340 -0.000 0.000 0.286 334 L C -1.249 175.596 176.870 -0.042 0.000 1.059 334 L CA 0.295 55.113 54.840 -0.038 0.000 0.839 334 L CB 0.110 42.184 42.059 0.026 0.000 1.221 334 L HN 0.430 nan 8.230 nan 0.000 0.431 335 K N 4.149 124.510 120.400 -0.066 0.000 2.471 335 K HA 0.278 4.598 4.320 -0.000 0.000 0.252 335 K C -0.333 176.235 176.600 -0.053 0.000 0.938 335 K CA -0.745 55.520 56.287 -0.036 0.000 0.796 335 K CB 1.831 34.327 32.500 -0.008 0.000 1.161 335 K HN 0.536 nan 8.250 nan 0.000 0.425 336 E N 1.934 122.110 120.200 -0.041 0.000 2.269 336 E HA -0.322 4.028 4.350 -0.000 0.000 0.223 336 E C 0.081 176.649 176.600 -0.053 0.000 1.244 336 E CA 1.252 57.630 56.400 -0.036 0.000 0.713 336 E CB -1.526 28.159 29.700 -0.025 0.000 1.178 336 E HN 0.989 nan 8.360 nan 0.000 0.370 337 T N -5.542 108.964 114.554 -0.081 0.000 8.466 337 T HA -0.321 4.029 4.350 -0.000 0.000 0.319 337 T C 0.278 174.865 174.700 -0.188 0.000 2.022 337 T CA 0.987 63.020 62.100 -0.111 0.000 3.147 337 T CB -1.776 67.064 68.868 -0.046 0.000 2.153 337 T HN 0.788 nan 8.240 nan 0.000 1.109 338 V N 1.382 121.203 119.914 -0.156 0.000 2.617 338 V HA 0.657 4.776 4.120 -0.000 0.000 0.298 338 V C -0.337 175.646 176.094 -0.186 0.000 1.048 338 V CA -1.206 61.029 62.300 -0.107 0.000 0.964 338 V CB 1.063 32.871 31.823 -0.025 0.000 1.004 338 V HN 0.403 nan 8.190 nan 0.000 0.466 339 Y N 4.181 124.554 120.300 0.122 0.000 2.383 339 Y HA 0.404 4.954 4.550 0.000 0.000 0.344 339 Y C 0.481 176.500 175.900 0.198 0.000 0.986 339 Y CA -0.295 57.900 58.100 0.158 0.000 1.175 339 Y CB 0.843 39.385 38.460 0.136 0.000 1.152 339 Y HN 0.513 nan 8.280 nan 0.000 0.511 340 C N 6.157 125.614 119.300 0.260 0.000 2.281 340 C HA 0.651 5.111 4.460 -0.000 0.000 0.325 340 C C 0.104 175.232 174.990 0.231 0.000 1.282 340 C CA -1.198 57.937 59.018 0.195 0.000 1.640 340 C CB -0.676 27.128 27.740 0.106 0.000 2.288 340 C HN 0.823 nan 8.230 nan 0.000 0.507 341 I N 3.139 123.860 120.570 0.252 0.000 2.534 341 I HA 0.611 4.781 4.170 -0.000 0.000 0.288 341 I C 0.728 176.959 176.117 0.190 0.000 1.077 341 I CA 0.782 62.215 61.300 0.222 0.000 1.051 341 I CB 1.453 39.592 38.000 0.230 0.000 1.234 341 I HN 0.914 nan 8.210 nan 0.000 0.425 342 G N 6.663 115.544 108.800 0.136 0.000 2.634 342 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.309 342 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.309 342 G C 0.334 175.286 174.900 0.086 0.000 1.265 342 G CA 0.461 45.627 45.100 0.110 0.000 0.998 342 G HN 0.651 nan 8.290 nan 0.000 0.551 343 Q N 1.008 120.848 119.800 0.067 0.000 2.246 343 Q HA 0.177 4.517 4.340 -0.000 0.000 0.202 343 Q C 0.986 176.974 176.000 -0.019 0.000 0.883 343 Q CA 0.272 56.089 55.803 0.023 0.000 0.952 343 Q CB 0.482 29.227 28.738 0.012 0.000 1.078 343 Q HN 0.371 nan 8.270 nan 0.000 0.493 344 R N 0.783 121.279 120.500 -0.008 0.000 2.643 344 R HA 0.508 4.848 4.340 -0.000 0.000 0.272 344 R C -0.124 176.049 176.300 -0.212 0.000 0.995 344 R CA -0.345 55.646 56.100 -0.181 0.000 1.032 344 R CB 1.244 31.421 30.300 -0.205 0.000 1.126 344 R HN -0.066 nan 8.270 nan 0.000 0.505 345 K N 1.460 121.567 120.400 -0.489 0.000 2.427 345 K HA 0.510 4.830 4.320 -0.000 0.000 0.252 345 K C -1.186 175.028 176.600 -0.644 0.000 0.931 345 K CA -0.443 55.644 56.287 -0.333 0.000 0.793 345 K CB 1.776 34.164 32.500 -0.185 0.000 1.211 345 K HN 0.265 nan 8.250 nan 0.000 0.426 346 F N 0.269 120.248 119.950 0.050 0.000 2.547 346 F HA 0.200 4.727 4.527 0.000 0.000 0.316 346 F C 1.422 177.308 175.800 0.143 0.000 1.121 346 F CA -0.722 57.314 58.000 0.061 0.000 0.911 346 F CB 2.139 41.168 39.000 0.047 0.000 1.179 346 F HN 0.525 nan 8.300 nan 0.000 0.443 347 S N 0.935 116.793 115.700 0.263 0.000 2.382 347 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 347 S C 0.674 175.461 174.600 0.313 0.000 1.027 347 S CA 1.532 59.858 58.200 0.209 0.000 0.991 347 S CB -0.095 63.181 63.200 0.127 0.000 0.823 347 S HN 0.705 nan 8.310 nan 0.000 0.469 348 T N 0.673 115.404 114.554 0.295 0.000 2.903 348 T HA 0.364 4.713 4.350 -0.000 0.000 0.299 348 T C 0.398 175.014 174.700 -0.141 0.000 1.093 348 T CA -0.535 61.666 62.100 0.168 0.000 1.002 348 T CB 1.571 70.495 68.868 0.094 0.000 1.127 348 T HN 0.102 nan 8.240 nan 0.000 0.488 349 M N 1.208 120.453 119.600 -0.592 0.000 2.159 349 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 349 M C 1.710 177.774 176.300 -0.393 0.000 1.063 349 M CA 1.900 56.778 55.300 -0.703 0.000 1.110 349 M CB -0.498 31.659 32.600 -0.738 0.000 1.374 349 M HN 0.638 nan 8.290 nan 0.000 0.411 350 E N 0.210 120.351 120.200 -0.097 0.000 2.085 350 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 350 E C 1.939 178.482 176.600 -0.094 0.000 0.994 350 E CA 1.923 58.349 56.400 0.043 0.000 0.801 350 E CB -0.317 29.478 29.700 0.158 0.000 0.743 350 E HN 0.643 nan 8.360 nan 0.000 0.453 351 E N 0.190 120.336 120.200 -0.090 0.000 2.106 351 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 351 E C 2.127 178.495 176.600 -0.388 0.000 0.984 351 E CA 0.596 56.944 56.400 -0.087 0.000 0.806 351 E CB -0.123 29.631 29.700 0.089 0.000 0.750 351 E HN 0.209 nan 8.360 nan 0.000 0.458 352 L N 0.626 121.449 121.223 -0.666 0.000 2.046 352 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 352 L C 2.236 178.748 176.870 -0.597 0.000 1.077 352 L CA 1.068 55.223 54.840 -1.142 0.000 0.747 352 L CB -0.075 41.532 42.059 -0.753 0.000 0.896 352 L HN 0.002 nan 8.230 nan 0.000 0.432 353 V N 0.038 119.649 119.914 -0.505 0.000 2.307 353 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 353 V C 2.605 178.531 176.094 -0.279 0.000 1.045 353 V CA 1.800 63.821 62.300 -0.465 0.000 1.024 353 V CB -0.600 30.821 31.823 -0.669 0.000 0.651 353 V HN 0.476 nan 8.190 nan 0.000 0.449 354 E N -0.421 119.663 120.200 -0.193 0.000 2.106 354 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 354 E C 2.078 178.602 176.600 -0.126 0.000 0.984 354 E CA 1.530 57.868 56.400 -0.103 0.000 0.806 354 E CB -0.471 29.207 29.700 -0.037 0.000 0.750 354 E HN 0.811 nan 8.360 nan 0.000 0.458 355 H N -0.174 118.722 119.070 -0.290 0.000 2.319 355 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 355 H C 1.192 176.287 175.328 -0.387 0.000 1.092 355 H CA 1.768 57.605 56.048 -0.351 0.000 1.302 355 H CB -0.224 29.233 29.762 -0.508 0.000 1.373 355 H HN 0.124 nan 8.280 nan 0.000 0.497 356 Y N 0.294 120.449 120.300 -0.241 0.000 2.529 356 Y HA 0.118 4.668 4.550 -0.000 0.000 0.290 356 Y C 1.945 177.743 175.900 -0.170 0.000 1.177 356 Y CA 0.253 58.197 58.100 -0.260 0.000 1.305 356 Y CB 0.156 38.431 38.460 -0.308 0.000 1.047 356 Y HN 0.190 nan 8.280 nan 0.000 0.522 357 K N -0.388 119.975 120.400 -0.062 0.000 2.296 357 K HA -0.069 4.251 4.320 -0.000 0.000 0.200 357 K C 1.417 178.003 176.600 -0.023 0.000 1.048 357 K CA 0.928 57.203 56.287 -0.021 0.000 0.966 357 K CB 0.218 32.687 32.500 -0.052 0.000 0.754 357 K HN 0.060 nan 8.250 nan 0.000 0.466 358 K N -0.373 119.992 120.400 -0.058 0.000 2.329 358 K HA 0.205 4.525 4.320 -0.000 0.000 0.198 358 K C 0.126 176.756 176.600 0.051 0.000 1.085 358 K CA 0.243 56.478 56.287 -0.087 0.000 0.961 358 K CB 0.892 33.308 32.500 -0.141 0.000 0.971 358 K HN 0.000 nan 8.250 nan 0.000 0.502 359 A N 1.984 124.740 122.820 -0.105 0.000 2.337 359 A HA 0.620 4.940 4.320 -0.000 0.000 0.329 359 A C -2.692 174.836 177.584 -0.094 0.000 1.146 359 A CA -1.925 50.032 52.037 -0.135 0.000 0.800 359 A CB 0.541 19.214 19.000 -0.544 0.000 1.220 359 A HN -0.119 nan 8.150 nan 0.000 0.472 360 P HA 0.171 nan 4.420 nan 0.000 0.271 360 P C 0.519 177.754 177.300 -0.108 0.000 1.216 360 P CA -0.048 62.755 63.100 -0.496 0.000 0.776 360 P CB 0.719 32.129 31.700 -0.483 0.000 0.881 361 I N 1.541 121.992 120.570 -0.199 0.000 3.228 361 I HA 0.211 4.381 4.170 -0.000 0.000 0.279 361 I C -0.095 175.817 176.117 -0.341 0.000 1.221 361 I CA 0.426 61.461 61.300 -0.441 0.000 1.458 361 I CB 0.191 37.666 38.000 -0.875 0.000 1.105 361 I HN 0.164 nan 8.210 nan 0.000 0.445 362 F N -0.179 119.599 119.950 -0.286 0.000 2.608 362 F HA 0.472 4.999 4.527 0.000 0.000 0.309 362 F C -1.044 174.699 175.800 -0.094 0.000 1.103 362 F CA -0.336 57.605 58.000 -0.099 0.000 0.954 362 F CB 1.731 40.787 39.000 0.094 0.000 1.267 362 F HN -0.339 nan 8.300 nan 0.000 0.444 363 T N 2.502 116.550 114.554 -0.842 0.000 2.900 363 T HA 0.698 5.048 4.350 -0.000 0.000 0.303 363 T C -1.094 173.163 174.700 -0.739 0.000 1.142 363 T CA -0.802 60.968 62.100 -0.549 0.000 1.007 363 T CB 1.703 70.379 68.868 -0.321 0.000 1.156 363 T HN 0.729 nan 8.240 nan 0.000 0.490 364 S N 0.107 115.629 115.700 -0.297 0.000 2.697 364 S HA 0.557 5.027 4.470 -0.000 0.000 0.289 364 S C -0.161 174.390 174.600 -0.081 0.000 1.149 364 S CA -0.820 57.287 58.200 -0.155 0.000 0.850 364 S CB 1.808 65.025 63.200 0.027 0.000 1.151 364 S HN 0.487 nan 8.310 nan 0.000 0.491 365 E N 0.206 120.380 120.200 -0.044 0.000 2.489 365 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 365 E C -0.067 176.530 176.600 -0.006 0.000 1.057 365 E CA 0.312 56.696 56.400 -0.027 0.000 0.866 365 E CB 0.134 29.820 29.700 -0.022 0.000 0.916 365 E HN 0.507 nan 8.360 nan 0.000 0.500 366 Q N -0.305 119.500 119.800 0.008 0.000 2.144 366 Q HA 0.288 4.628 4.340 -0.000 0.000 0.305 366 Q C -0.046 175.971 176.000 0.029 0.000 0.876 366 Q CA -0.112 55.702 55.803 0.018 0.000 1.130 366 Q CB 1.454 30.206 28.738 0.023 0.000 1.267 366 Q HN 0.096 nan 8.270 nan 0.000 0.433 367 G N 0.734 109.551 108.800 0.029 0.000 4.184 367 G HA2 0.291 4.251 3.960 -0.000 0.000 0.282 367 G HA3 0.291 4.251 3.960 -0.000 0.000 0.282 367 G C -0.406 174.508 174.900 0.023 0.000 1.223 367 G CA -0.392 44.716 45.100 0.014 0.000 0.773 367 G HN -0.062 nan 8.290 nan 0.000 0.519 368 E N 0.965 121.194 120.200 0.049 0.000 2.467 368 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 368 E C 0.256 176.876 176.600 0.034 0.000 1.020 368 E CA 0.710 57.164 56.400 0.089 0.000 0.945 368 E CB 0.826 30.663 29.700 0.229 0.000 0.942 368 E HN 0.359 nan 8.360 nan 0.000 0.449 369 K N 2.929 123.352 120.400 0.038 0.000 2.790 369 K HA 0.245 4.565 4.320 -0.000 0.000 0.253 369 K C -1.582 174.953 176.600 -0.108 0.000 1.082 369 K CA -0.153 56.091 56.287 -0.071 0.000 1.067 369 K CB 0.263 32.742 32.500 -0.036 0.000 1.284 369 K HN 0.389 nan 8.250 nan 0.000 0.529 370 L N 4.395 125.533 121.223 -0.141 0.000 2.307 370 L HA 0.531 4.871 4.340 -0.000 0.000 0.284 370 L C -0.778 175.927 176.870 -0.276 0.000 1.023 370 L CA -1.046 53.751 54.840 -0.072 0.000 0.810 370 L CB 0.767 42.878 42.059 0.087 0.000 1.231 370 L HN 0.439 nan 8.230 nan 0.000 0.423 371 Y N 2.087 122.388 120.300 0.000 0.000 2.528 371 Y HA 0.486 5.036 4.550 -0.000 0.000 0.335 371 Y C 0.185 176.030 175.900 -0.093 0.000 1.093 371 Y CA -0.900 57.170 58.100 -0.050 0.000 1.134 371 Y CB 1.601 40.036 38.460 -0.042 0.000 1.253 371 Y HN 0.327 nan 8.280 nan 0.000 0.478 372 L N 2.026 123.218 121.223 -0.052 0.000 2.410 372 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 372 L C 0.253 177.115 176.870 -0.013 0.000 1.152 372 L CA -0.089 54.566 54.840 -0.309 0.000 0.855 372 L CB 0.457 41.950 42.059 -0.943 0.000 1.129 372 L HN 0.659 nan 8.230 nan 0.000 0.463 373 V N 2.171 122.197 119.914 0.186 0.000 3.001 373 V HA 0.137 4.257 4.120 -0.000 0.000 0.228 373 V C 0.092 176.362 176.094 0.293 0.000 1.204 373 V CA 0.561 62.977 62.300 0.193 0.000 1.247 373 V CB 0.458 32.369 31.823 0.148 0.000 1.093 373 V HN 0.918 nan 8.190 nan 0.000 0.504 374 K N 0.692 121.311 120.400 0.365 0.000 2.536 374 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 374 K C -0.908 175.694 176.600 0.003 0.000 0.965 374 K CA -0.767 55.661 56.287 0.236 0.000 0.860 374 K CB 1.404 33.923 32.500 0.033 0.000 1.423 374 K HN 0.468 nan 8.250 nan 0.000 0.438 375 H N 0.286 119.250 119.070 -0.177 0.000 2.897 375 H HA 0.164 4.720 4.556 -0.000 0.000 0.347 375 H C -0.212 175.025 175.328 -0.152 0.000 1.068 375 H CA -0.729 55.074 56.048 -0.408 0.000 1.426 375 H CB 0.442 30.122 29.762 -0.137 0.000 1.410 375 H HN 0.518 nan 8.280 nan 0.000 0.597 376 L N 3.399 124.552 121.223 -0.117 0.000 2.513 376 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 376 L C -0.065 176.900 176.870 0.158 0.000 1.187 376 L CA 0.597 55.427 54.840 -0.017 0.000 0.895 376 L CB 0.101 42.129 42.059 -0.052 0.000 1.147 376 L HN 0.834 nan 8.230 nan 0.000 0.483 377 S N 0.000 115.724 115.700 0.040 0.000 2.498 377 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 377 S CA 0.000 58.256 58.200 0.094 0.000 1.107 377 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 377 S HN 0.000 nan 8.310 nan 0.000 0.517