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 3c01_1_H DATA FIRST_RESID 259 DATA SEQUENCE PTHITIGIYF KPELMPIPMI SVYETNQRAL AVRAYAEKVG VPVIVDIKLA DATA SEQUENCE RSLFKTHRRY DLVSLEEIDE VLRLLVWLEE VENAGKD 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 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P C 0.000 177.149 177.300 -0.252 0.000 1.155 259 P CA 0.000 62.959 63.100 -0.235 0.000 0.800 259 P CB 0.000 31.637 31.700 -0.105 0.000 0.726 260 T N -0.783 113.630 114.554 -0.236 0.000 2.894 260 T HA 0.051 4.402 4.350 0.002 0.000 0.258 260 T C 0.062 174.443 174.700 -0.533 0.000 1.043 260 T CA 1.130 63.038 62.100 -0.320 0.000 1.141 260 T CB -0.162 68.550 68.868 -0.261 0.000 0.873 260 T HN 0.255 nan 8.240 nan 0.000 0.449 261 H N -0.469 118.504 119.070 -0.162 0.000 2.589 261 H HA 0.646 5.203 4.556 0.002 0.000 0.351 261 H C -0.931 174.252 175.328 -0.241 0.000 1.074 261 H CA -0.667 55.285 56.048 -0.161 0.000 1.203 261 H CB 1.636 31.331 29.762 -0.111 0.000 1.558 261 H HN 0.187 nan 8.280 nan 0.000 0.522 262 I N 1.721 122.211 120.570 -0.132 0.000 2.608 262 I HA 0.384 4.555 4.170 0.002 0.000 0.295 262 I C -0.428 175.615 176.117 -0.124 0.000 1.049 262 I CA -0.438 60.712 61.300 -0.250 0.000 1.063 262 I CB 2.398 40.194 38.000 -0.339 0.000 1.248 262 I HN 0.493 nan 8.210 nan 0.000 0.424 263 T N 6.370 120.848 114.554 -0.127 0.000 3.031 263 T HA 0.530 4.881 4.350 0.002 0.000 0.305 263 T C -0.948 173.724 174.700 -0.046 0.000 0.985 263 T CA -0.294 61.771 62.100 -0.058 0.000 1.008 263 T CB 0.703 69.549 68.868 -0.036 0.000 1.005 263 T HN 0.153 nan 8.240 nan 0.000 0.444 264 I N 3.595 124.161 120.570 -0.006 0.000 2.410 264 I HA 0.464 4.635 4.170 0.002 0.000 0.286 264 I C 0.857 177.007 176.117 0.055 0.000 1.009 264 I CA -0.744 60.579 61.300 0.038 0.000 1.111 264 I CB 1.223 39.249 38.000 0.045 0.000 1.262 264 I HN 0.689 nan 8.210 nan 0.000 0.443 265 G N 6.764 115.613 108.800 0.081 0.000 2.377 265 G HA2 0.617 4.578 3.960 0.002 0.000 0.299 265 G HA3 0.617 4.578 3.960 0.002 0.000 0.299 265 G C -0.512 174.456 174.900 0.113 0.000 1.150 265 G CA -0.271 44.889 45.100 0.100 0.000 0.847 265 G HN 0.330 nan 8.290 nan 0.000 0.501 266 I N 1.380 122.024 120.570 0.122 0.000 2.433 266 I HA 0.301 4.472 4.170 0.002 0.000 0.292 266 I C -0.863 175.394 176.117 0.233 0.000 1.001 266 I CA -1.571 59.813 61.300 0.139 0.000 1.119 266 I CB 1.388 39.428 38.000 0.067 0.000 1.289 266 I HN 0.538 nan 8.210 nan 0.000 0.438 267 Y N 7.036 127.415 120.300 0.133 0.000 2.360 267 Y HA 0.637 5.188 4.550 0.002 0.000 0.337 267 Y C -1.525 174.529 175.900 0.257 0.000 1.039 267 Y CA -0.762 57.439 58.100 0.168 0.000 1.109 267 Y CB 1.549 40.098 38.460 0.148 0.000 1.201 267 Y HN 0.405 nan 8.280 nan 0.000 0.458 268 F N 6.523 126.275 119.950 -0.330 0.000 2.630 268 F HA 0.488 5.016 4.527 0.002 0.000 0.325 268 F C -1.766 173.832 175.800 -0.337 0.000 1.184 268 F CA -1.337 56.540 58.000 -0.205 0.000 1.011 268 F CB 1.458 40.411 39.000 -0.078 0.000 1.268 268 F HN 0.424 nan 8.300 nan 0.000 0.480 269 K N 8.117 128.220 120.400 -0.495 0.000 2.920 269 K HA 0.259 4.580 4.320 0.002 0.000 0.175 269 K C -2.386 173.925 176.600 -0.481 0.000 1.099 269 K CA -1.401 54.596 56.287 -0.484 0.000 0.939 269 K CB 1.625 33.957 32.500 -0.279 0.000 1.148 269 K HN 0.290 nan 8.250 nan 0.000 0.613 270 P HA -0.198 nan 4.420 nan 0.000 0.217 270 P C 0.929 178.079 177.300 -0.250 0.000 1.150 270 P CA 1.222 63.985 63.100 -0.562 0.000 0.832 270 P CB 0.291 31.576 31.700 -0.692 0.000 0.787 271 E N -0.555 119.508 120.200 -0.228 0.000 2.501 271 E HA -0.126 4.225 4.350 0.002 0.000 0.203 271 E C 1.366 177.915 176.600 -0.086 0.000 1.072 271 E CA 0.698 57.022 56.400 -0.127 0.000 0.885 271 E CB -0.665 28.968 29.700 -0.112 0.000 0.813 271 E HN 0.275 nan 8.360 nan 0.000 0.556 272 L N -0.896 120.274 121.223 -0.088 0.000 2.718 272 L HA 0.325 4.666 4.340 0.002 0.000 0.247 272 L C -0.069 176.793 176.870 -0.013 0.000 1.028 272 L CA 0.823 55.639 54.840 -0.040 0.000 1.031 272 L CB 0.512 42.552 42.059 -0.032 0.000 1.910 272 L HN 0.234 nan 8.230 nan 0.000 0.526 273 M N -2.298 117.291 119.600 -0.018 0.000 2.562 273 M HA 0.530 5.012 4.480 0.002 0.000 0.281 273 M C -2.528 173.812 176.300 0.066 0.000 1.195 273 M CA -0.841 54.477 55.300 0.031 0.000 0.888 273 M CB 1.590 34.228 32.600 0.063 0.000 1.731 273 M HN -0.252 nan 8.290 nan 0.000 0.493 274 P HA 0.259 nan 4.420 nan 0.000 0.251 274 P C -0.312 177.173 177.300 0.307 0.000 1.223 274 P CA 0.641 63.865 63.100 0.208 0.000 0.796 274 P CB 0.119 31.900 31.700 0.135 0.000 1.068 275 I N 1.871 122.580 120.570 0.232 0.000 2.353 275 I HA 0.323 4.494 4.170 0.002 0.000 0.293 275 I C -2.290 173.982 176.117 0.258 0.000 0.992 275 I CA -2.750 58.668 61.300 0.196 0.000 1.268 275 I CB 1.331 39.408 38.000 0.130 0.000 1.387 275 I HN -0.201 nan 8.210 nan 0.000 0.478 276 P HA 0.446 nan 4.420 nan 0.000 0.280 276 P C -1.023 176.385 177.300 0.180 0.000 1.272 276 P CA -0.830 62.392 63.100 0.203 0.000 0.819 276 P CB 1.076 32.730 31.700 -0.077 0.000 1.122 277 M N 0.231 119.972 119.600 0.235 0.000 2.550 277 M HA 0.449 4.930 4.480 0.002 0.000 0.292 277 M C -1.412 174.997 176.300 0.182 0.000 1.221 277 M CA -1.039 54.385 55.300 0.206 0.000 0.873 277 M CB 1.539 34.283 32.600 0.241 0.000 1.727 277 M HN -0.020 nan 8.290 nan 0.000 0.459 278 I N 3.874 124.525 120.570 0.135 0.000 2.406 278 I HA 0.102 4.273 4.170 0.002 0.000 0.293 278 I C 1.190 177.384 176.117 0.129 0.000 1.101 278 I CA 0.334 61.698 61.300 0.107 0.000 1.334 278 I CB 0.362 38.406 38.000 0.073 0.000 1.421 278 I HN 0.950 nan 8.210 nan 0.000 0.513 279 S N 5.228 121.021 115.700 0.155 0.000 2.458 279 S HA 0.145 4.616 4.470 0.002 0.000 0.223 279 S C 0.628 175.278 174.600 0.083 0.000 1.019 279 S CA -0.076 58.226 58.200 0.170 0.000 0.937 279 S CB 0.257 63.581 63.200 0.207 0.000 0.788 279 S HN 0.361 nan 8.310 nan 0.000 0.511 280 V N 0.897 120.855 119.914 0.073 0.000 2.760 280 V HA 0.575 4.696 4.120 0.002 0.000 0.309 280 V C -1.804 174.367 176.094 0.128 0.000 1.077 280 V CA -0.881 61.457 62.300 0.064 0.000 0.910 280 V CB 1.804 33.675 31.823 0.079 0.000 1.008 280 V HN 0.421 nan 8.190 nan 0.000 0.424 281 Y N 2.965 123.236 120.300 -0.049 0.000 2.287 281 Y HA 0.736 5.286 4.550 0.001 0.000 0.325 281 Y C -0.701 175.221 175.900 0.036 0.000 1.139 281 Y CA -0.221 57.884 58.100 0.007 0.000 1.167 281 Y CB 1.482 39.917 38.460 -0.042 0.000 1.158 281 Y HN 0.728 nan 8.280 nan 0.000 0.434 282 E N 2.276 122.414 120.200 -0.102 0.000 2.375 282 E HA 0.546 4.897 4.350 0.002 0.000 0.280 282 E C -1.447 175.080 176.600 -0.121 0.000 0.972 282 E CA -0.520 55.854 56.400 -0.043 0.000 0.782 282 E CB 2.494 32.188 29.700 -0.010 0.000 1.229 282 E HN 0.468 nan 8.360 nan 0.000 0.439 283 T N 1.821 116.329 114.554 -0.076 0.000 2.907 283 T HA 0.483 4.834 4.350 0.002 0.000 0.292 283 T C 0.234 174.901 174.700 -0.055 0.000 1.043 283 T CA 0.005 62.031 62.100 -0.123 0.000 1.003 283 T CB 0.737 69.559 68.868 -0.076 0.000 1.084 283 T HN 0.729 nan 8.240 nan 0.000 0.483 284 N N 0.675 119.354 118.700 -0.035 0.000 1.150 284 N HA -0.332 4.409 4.740 0.002 0.000 0.130 284 N C 1.698 177.219 175.510 0.019 0.000 0.650 284 N CA 1.820 54.906 53.050 0.059 0.000 0.910 284 N CB -0.533 37.972 38.487 0.030 0.000 1.255 284 N HN 0.778 nan 8.380 nan 0.000 0.537 285 Q N 1.188 120.992 119.800 0.007 0.000 2.152 285 Q HA -0.171 4.170 4.340 0.002 0.000 0.206 285 Q C 1.560 177.538 176.000 -0.038 0.000 0.985 285 Q CA 1.884 57.672 55.803 -0.026 0.000 0.863 285 Q CB -0.407 28.326 28.738 -0.009 0.000 0.904 285 Q HN 0.551 nan 8.270 nan 0.000 0.422 286 R N 0.481 120.967 120.500 -0.024 0.000 2.236 286 R HA 0.146 4.487 4.340 0.002 0.000 0.208 286 R C 2.341 178.623 176.300 -0.030 0.000 1.036 286 R CA 0.717 56.804 56.100 -0.022 0.000 1.001 286 R CB -0.210 30.085 30.300 -0.009 0.000 0.896 286 R HN 0.375 nan 8.270 nan 0.000 0.464 287 A N 1.464 124.258 122.820 -0.043 0.000 1.897 287 A HA -0.079 4.243 4.320 0.002 0.000 0.215 287 A C 2.119 179.659 177.584 -0.072 0.000 1.181 287 A CA 0.898 52.904 52.037 -0.051 0.000 0.620 287 A CB -0.405 18.570 19.000 -0.043 0.000 0.821 287 A HN 0.142 nan 8.150 nan 0.000 0.443 288 L N -0.642 120.503 121.223 -0.131 0.000 2.042 288 L HA -0.228 4.113 4.340 0.002 0.000 0.210 288 L C 3.078 179.912 176.870 -0.060 0.000 1.076 288 L CA 1.205 55.956 54.840 -0.149 0.000 0.749 288 L CB -0.669 41.265 42.059 -0.209 0.000 0.893 288 L HN 0.445 nan 8.230 nan 0.000 0.432 289 A N -0.341 122.458 122.820 -0.035 0.000 1.972 289 A HA -0.124 4.198 4.320 0.002 0.000 0.219 289 A C 2.334 179.946 177.584 0.046 0.000 1.169 289 A CA 1.591 53.632 52.037 0.006 0.000 0.635 289 A CB -0.695 18.302 19.000 -0.005 0.000 0.810 289 A HN 0.215 nan 8.150 nan 0.000 0.446 290 V N -0.110 119.821 119.914 0.028 0.000 2.358 290 V HA -0.259 3.862 4.120 0.002 0.000 0.246 290 V C 2.625 178.769 176.094 0.084 0.000 1.047 290 V CA 2.205 64.543 62.300 0.064 0.000 1.035 290 V CB -0.802 31.041 31.823 0.035 0.000 0.658 290 V HN 0.535 nan 8.190 nan 0.000 0.452 291 R N 0.297 120.818 120.500 0.035 0.000 2.070 291 R HA -0.123 4.218 4.340 0.002 0.000 0.232 291 R C 2.522 178.845 176.300 0.038 0.000 1.138 291 R CA 1.559 57.675 56.100 0.027 0.000 0.936 291 R CB -0.807 29.489 30.300 -0.008 0.000 0.839 291 R HN 0.502 nan 8.270 nan 0.000 0.429 292 A N 0.477 123.318 122.820 0.035 0.000 1.927 292 A HA -0.263 4.058 4.320 0.002 0.000 0.220 292 A C 2.056 179.675 177.584 0.058 0.000 1.185 292 A CA 1.620 53.679 52.037 0.036 0.000 0.639 292 A CB -0.831 18.192 19.000 0.038 0.000 0.820 292 A HN 0.483 nan 8.150 nan 0.000 0.451 293 Y N 0.104 120.402 120.300 -0.003 0.000 2.263 293 Y HA 0.039 4.590 4.550 0.002 0.000 0.292 293 Y C 2.682 178.590 175.900 0.014 0.000 1.130 293 Y CA 0.956 59.060 58.100 0.007 0.000 1.179 293 Y CB -0.386 38.081 38.460 0.011 0.000 0.998 293 Y HN 0.319 nan 8.280 nan 0.000 0.532 294 A N 0.072 122.943 122.820 0.085 0.000 1.933 294 A HA -0.192 4.129 4.320 0.002 0.000 0.218 294 A C 2.029 179.585 177.584 -0.047 0.000 1.175 294 A CA 1.923 53.977 52.037 0.028 0.000 0.628 294 A CB -0.569 18.473 19.000 0.070 0.000 0.814 294 A HN 0.615 nan 8.150 nan 0.000 0.444 295 E N -0.487 119.687 120.200 -0.044 0.000 2.072 295 E HA -0.165 4.186 4.350 0.002 0.000 0.190 295 E C 2.037 178.581 176.600 -0.092 0.000 0.982 295 E CA 1.168 57.539 56.400 -0.048 0.000 0.803 295 E CB -0.144 29.541 29.700 -0.025 0.000 0.755 295 E HN 0.653 nan 8.360 nan 0.000 0.453 296 K N 0.843 121.152 120.400 -0.152 0.000 2.152 296 K HA -0.118 4.203 4.320 0.002 0.000 0.206 296 K C 1.603 178.069 176.600 -0.224 0.000 1.048 296 K CA 0.940 57.109 56.287 -0.196 0.000 0.933 296 K CB 0.201 32.538 32.500 -0.272 0.000 0.721 296 K HN -0.019 nan 8.250 nan 0.000 0.447 297 V N -0.014 119.738 119.914 -0.270 0.000 3.578 297 V HA 0.159 4.280 4.120 0.002 0.000 0.290 297 V C 0.549 176.587 176.094 -0.093 0.000 1.376 297 V CA 0.671 62.847 62.300 -0.206 0.000 1.083 297 V CB 0.511 32.159 31.823 -0.292 0.000 0.911 297 V HN 0.629 nan 8.190 nan 0.000 0.433 298 G N 0.858 109.613 108.800 -0.074 0.000 2.198 298 G HA2 -0.199 3.762 3.960 0.002 0.000 0.257 298 G HA3 -0.199 3.762 3.960 0.002 0.000 0.257 298 G C 0.037 174.931 174.900 -0.010 0.000 1.042 298 G CA 0.353 45.433 45.100 -0.034 0.000 0.791 298 G HN 0.417 nan 8.290 nan 0.000 0.502 299 V N 1.483 121.397 119.914 -0.001 0.000 2.427 299 V HA 0.500 4.621 4.120 0.002 0.000 0.286 299 V C -1.465 174.651 176.094 0.036 0.000 1.034 299 V CA -1.586 60.732 62.300 0.031 0.000 0.893 299 V CB 1.714 33.572 31.823 0.057 0.000 0.982 299 V HN 0.211 nan 8.190 nan 0.000 0.452 300 P HA 0.235 nan 4.420 nan 0.000 0.276 300 P C -0.862 176.476 177.300 0.063 0.000 1.230 300 P CA -0.129 63.003 63.100 0.054 0.000 0.776 300 P CB 0.737 32.478 31.700 0.068 0.000 0.888 301 V N 5.004 124.952 119.914 0.057 0.000 2.347 301 V HA 0.294 4.415 4.120 0.002 0.000 0.280 301 V C 0.270 176.398 176.094 0.057 0.000 1.021 301 V CA -0.497 61.834 62.300 0.051 0.000 0.847 301 V CB 0.980 32.824 31.823 0.036 0.000 0.990 301 V HN 0.402 nan 8.190 nan 0.000 0.444 302 I N 5.292 125.896 120.570 0.055 0.000 2.336 302 I HA 0.325 4.496 4.170 0.002 0.000 0.292 302 I C 0.051 176.173 176.117 0.008 0.000 0.991 302 I CA -0.532 60.796 61.300 0.046 0.000 1.227 302 I CB 1.937 39.965 38.000 0.046 0.000 1.366 302 I HN 0.248 nan 8.210 nan 0.000 0.466 303 V N 5.841 125.752 119.914 -0.004 0.000 2.322 303 V HA 0.164 4.285 4.120 0.002 0.000 0.258 303 V C 0.029 176.096 176.094 -0.045 0.000 1.074 303 V CA -0.136 62.153 62.300 -0.017 0.000 0.909 303 V CB 0.427 32.245 31.823 -0.008 0.000 1.090 303 V HN 0.613 nan 8.190 nan 0.000 0.486 304 D N 4.438 124.807 120.400 -0.050 0.000 2.420 304 D HA 0.373 5.014 4.640 0.002 0.000 0.255 304 D C 0.813 177.083 176.300 -0.051 0.000 1.185 304 D CA -0.361 53.598 54.000 -0.068 0.000 0.904 304 D CB 1.314 42.060 40.800 -0.089 0.000 1.102 304 D HN 0.330 nan 8.370 nan 0.000 0.534 305 I N 2.358 122.899 120.570 -0.048 0.000 2.133 305 I HA -0.225 3.946 4.170 0.002 0.000 0.238 305 I C 2.363 178.460 176.117 -0.033 0.000 1.074 305 I CA 0.751 62.026 61.300 -0.042 0.000 1.342 305 I CB 0.042 38.016 38.000 -0.043 0.000 1.053 305 I HN 0.244 nan 8.210 nan 0.000 0.404 306 K N 0.389 120.770 120.400 -0.031 0.000 2.044 306 K HA -0.251 4.070 4.320 0.002 0.000 0.210 306 K C 2.067 178.661 176.600 -0.010 0.000 1.049 306 K CA 1.639 57.915 56.287 -0.019 0.000 0.927 306 K CB -0.318 32.168 32.500 -0.024 0.000 0.713 306 K HN 0.107 nan 8.250 nan 0.000 0.443 307 L N 0.593 121.802 121.223 -0.024 0.000 2.056 307 L HA -0.097 4.244 4.340 0.002 0.000 0.207 307 L C 2.108 178.978 176.870 0.001 0.000 1.078 307 L CA 1.900 56.729 54.840 -0.018 0.000 0.749 307 L CB -0.762 41.273 42.059 -0.041 0.000 0.901 307 L HN 0.157 nan 8.230 nan 0.000 0.433 308 A N -0.419 122.397 122.820 -0.007 0.000 1.883 308 A HA -0.258 4.063 4.320 0.002 0.000 0.217 308 A C 2.466 180.079 177.584 0.049 0.000 1.186 308 A CA 2.000 54.040 52.037 0.004 0.000 0.624 308 A CB -0.604 18.378 19.000 -0.029 0.000 0.822 308 A HN 0.481 nan 8.150 nan 0.000 0.444 309 R N -0.356 120.165 120.500 0.034 0.000 2.083 309 R HA -0.101 4.240 4.340 0.002 0.000 0.237 309 R C 2.617 179.001 176.300 0.140 0.000 1.137 309 R CA 1.716 57.863 56.100 0.078 0.000 0.951 309 R CB -0.356 29.964 30.300 0.033 0.000 0.851 309 R HN 0.561 nan 8.270 nan 0.000 0.434 310 S N 1.054 116.812 115.700 0.097 0.000 2.356 310 S HA -0.099 4.373 4.470 0.002 0.000 0.223 310 S C 1.984 176.682 174.600 0.164 0.000 1.032 310 S CA 1.074 59.340 58.200 0.110 0.000 1.005 310 S CB -0.229 63.017 63.200 0.075 0.000 0.867 310 S HN 0.198 nan 8.310 nan 0.000 0.449 311 L N 0.097 121.406 121.223 0.143 0.000 2.046 311 L HA -0.101 4.240 4.340 0.002 0.000 0.208 311 L C 2.287 179.325 176.870 0.281 0.000 1.077 311 L CA 1.372 56.306 54.840 0.157 0.000 0.747 311 L CB -0.602 41.457 42.059 0.001 0.000 0.896 311 L HN 0.246 nan 8.230 nan 0.000 0.432 312 F N 1.496 121.510 119.950 0.106 0.000 2.202 312 F HA -0.263 4.265 4.527 0.001 0.000 0.301 312 F C 2.553 178.466 175.800 0.189 0.000 1.082 312 F CA 1.941 60.002 58.000 0.101 0.000 1.313 312 F CB -0.155 38.803 39.000 -0.069 0.000 1.024 312 F HN 0.020 nan 8.300 nan 0.000 0.495 313 K N -0.629 119.828 120.400 0.096 0.000 2.314 313 K HA -0.011 4.310 4.320 0.002 0.000 0.198 313 K C 1.141 177.723 176.600 -0.030 0.000 1.045 313 K CA 1.483 57.758 56.287 -0.020 0.000 0.988 313 K CB -0.354 32.201 32.500 0.091 0.000 0.783 313 K HN 0.333 nan 8.250 nan 0.000 0.484 314 T N -2.211 112.375 114.554 0.053 0.000 3.129 314 T HA 0.261 4.612 4.350 0.002 0.000 0.267 314 T C -0.366 174.222 174.700 -0.187 0.000 1.018 314 T CA -0.613 61.465 62.100 -0.037 0.000 0.903 314 T CB -0.169 68.693 68.868 -0.010 0.000 1.067 314 T HN 0.194 nan 8.240 nan 0.000 0.549 315 H N -0.269 118.771 119.070 -0.050 0.000 2.990 315 H HA 0.826 5.383 4.556 0.001 0.000 0.343 315 H C -0.634 174.548 175.328 -0.244 0.000 1.270 315 H CA -0.986 55.018 56.048 -0.072 0.000 1.118 315 H CB 1.418 31.195 29.762 0.026 0.000 1.861 315 H HN -0.103 nan 8.280 nan 0.000 0.544 316 R N 0.465 120.826 120.500 -0.231 0.000 2.764 316 R HA 0.343 4.684 4.340 0.002 0.000 0.270 316 R C -0.699 175.280 176.300 -0.535 0.000 1.014 316 R CA -1.134 54.533 56.100 -0.721 0.000 0.904 316 R CB 2.061 32.084 30.300 -0.462 0.000 1.236 316 R HN 0.647 nan 8.270 nan 0.000 0.466 317 R N 1.383 121.460 120.500 -0.706 0.000 2.494 317 R HA -0.132 4.209 4.340 0.002 0.000 0.291 317 R C -0.358 175.710 176.300 -0.386 0.000 0.953 317 R CA 1.100 56.876 56.100 -0.540 0.000 1.098 317 R CB -0.002 29.904 30.300 -0.657 0.000 0.911 317 R HN 0.622 nan 8.270 nan 0.000 0.407 318 Y N -0.632 119.653 120.300 -0.025 0.000 4.936 318 Y HA -0.284 4.267 4.550 0.002 0.000 0.260 318 Y C -0.039 175.861 175.900 0.000 0.000 0.928 318 Y CA 0.577 58.666 58.100 -0.019 0.000 1.869 318 Y CB -2.108 36.329 38.460 -0.039 0.000 1.344 318 Y HN 0.686 nan 8.280 nan 0.000 0.521 319 D N 1.000 121.467 120.400 0.112 0.000 2.382 319 D HA 0.312 4.953 4.640 0.002 0.000 0.240 319 D C 0.493 176.888 176.300 0.158 0.000 1.146 319 D CA -0.126 53.950 54.000 0.126 0.000 0.897 319 D CB 0.657 41.561 40.800 0.174 0.000 1.197 319 D HN -0.070 nan 8.370 nan 0.000 0.432 320 L N 1.416 122.725 121.223 0.143 0.000 2.397 320 L HA 0.097 4.438 4.340 0.002 0.000 0.271 320 L C 0.199 177.190 176.870 0.200 0.000 1.148 320 L CA -0.295 54.633 54.840 0.147 0.000 0.825 320 L CB 0.743 42.870 42.059 0.114 0.000 1.117 320 L HN 0.119 nan 8.230 nan 0.000 0.456 321 V N 2.676 122.685 119.914 0.157 0.000 2.540 321 V HA 0.085 4.206 4.120 0.002 0.000 0.297 321 V C 0.867 177.108 176.094 0.243 0.000 1.024 321 V CA -0.235 62.174 62.300 0.181 0.000 1.105 321 V CB 0.670 32.494 31.823 0.002 0.000 0.938 321 V HN 1.012 nan 8.190 nan 0.000 0.482 322 S N 5.114 121.056 115.700 0.403 0.000 2.600 322 S HA 0.228 4.699 4.470 0.002 0.000 0.265 322 S C 0.934 175.597 174.600 0.105 0.000 1.325 322 S CA -0.560 57.734 58.200 0.157 0.000 1.002 322 S CB 0.649 63.877 63.200 0.047 0.000 0.921 322 S HN 0.413 nan 8.310 nan 0.000 0.554 323 L N 1.153 122.409 121.223 0.056 0.000 2.189 323 L HA -0.059 4.282 4.340 0.002 0.000 0.214 323 L C 2.515 179.409 176.870 0.039 0.000 1.097 323 L CA 1.688 56.552 54.840 0.040 0.000 0.764 323 L CB -1.072 41.001 42.059 0.025 0.000 0.900 323 L HN 0.717 nan 8.230 nan 0.000 0.436 324 E N -0.591 119.638 120.200 0.048 0.000 2.106 324 E HA -0.126 4.225 4.350 0.002 0.000 0.192 324 E C 1.863 178.494 176.600 0.051 0.000 0.984 324 E CA 0.994 57.421 56.400 0.044 0.000 0.806 324 E CB 0.004 29.731 29.700 0.045 0.000 0.750 324 E HN 0.399 nan 8.360 nan 0.000 0.458 325 E N -0.583 119.661 120.200 0.075 0.000 2.511 325 E HA 0.061 4.412 4.350 0.002 0.000 0.209 325 E C 1.734 178.341 176.600 0.010 0.000 0.986 325 E CA 0.044 56.473 56.400 0.047 0.000 0.974 325 E CB 0.313 30.054 29.700 0.069 0.000 1.030 325 E HN 0.248 nan 8.360 nan 0.000 0.490 326 I N 1.570 122.151 120.570 0.017 0.000 2.118 326 I HA -0.292 3.879 4.170 0.002 0.000 0.241 326 I C 1.723 177.820 176.117 -0.033 0.000 1.070 326 I CA 1.554 62.846 61.300 -0.013 0.000 1.327 326 I CB -0.985 37.017 38.000 0.003 0.000 1.034 326 I HN -0.164 nan 8.210 nan 0.000 0.405 327 D N 0.806 121.197 120.400 -0.015 0.000 2.133 327 D HA -0.198 4.443 4.640 0.002 0.000 0.195 327 D C 2.177 178.460 176.300 -0.028 0.000 0.997 327 D CA 1.475 55.465 54.000 -0.016 0.000 0.840 327 D CB -0.368 40.429 40.800 -0.004 0.000 0.947 327 D HN 0.547 nan 8.370 nan 0.000 0.452 328 E N 0.025 120.207 120.200 -0.031 0.000 2.072 328 E HA -0.103 4.248 4.350 0.002 0.000 0.191 328 E C 2.248 178.812 176.600 -0.059 0.000 0.985 328 E CA 0.556 56.930 56.400 -0.042 0.000 0.801 328 E CB 0.214 29.890 29.700 -0.039 0.000 0.750 328 E HN 0.101 nan 8.360 nan 0.000 0.452 329 V N 1.335 121.205 119.914 -0.073 0.000 2.307 329 V HA -0.239 3.882 4.120 0.002 0.000 0.245 329 V C 2.336 178.343 176.094 -0.144 0.000 1.045 329 V CA 1.020 63.256 62.300 -0.107 0.000 1.024 329 V CB -0.403 31.345 31.823 -0.124 0.000 0.651 329 V HN 0.232 nan 8.190 nan 0.000 0.449 330 L N -0.043 121.088 121.223 -0.154 0.000 2.043 330 L HA -0.178 4.163 4.340 0.002 0.000 0.212 330 L C 2.570 179.406 176.870 -0.056 0.000 1.075 330 L CA 1.871 56.618 54.840 -0.154 0.000 0.752 330 L CB -1.266 40.738 42.059 -0.092 0.000 0.891 330 L HN 0.281 nan 8.230 nan 0.000 0.432 331 R N -1.168 119.316 120.500 -0.026 0.000 2.081 331 R HA -0.131 4.210 4.340 0.002 0.000 0.235 331 R C 2.297 178.635 176.300 0.064 0.000 1.131 331 R CA 0.943 57.055 56.100 0.021 0.000 0.960 331 R CB -0.385 29.915 30.300 0.000 0.000 0.856 331 R HN 0.304 nan 8.270 nan 0.000 0.436 332 L N 0.659 121.892 121.223 0.017 0.000 2.046 332 L HA -0.215 4.126 4.340 0.002 0.000 0.208 332 L C 1.982 178.955 176.870 0.171 0.000 1.077 332 L CA 1.194 56.072 54.840 0.064 0.000 0.747 332 L CB -0.181 41.871 42.059 -0.012 0.000 0.896 332 L HN 0.228 nan 8.230 nan 0.000 0.432 333 L N -0.831 120.426 121.223 0.058 0.000 2.046 333 L HA -0.192 4.149 4.340 0.002 0.000 0.208 333 L C 2.515 179.464 176.870 0.132 0.000 1.077 333 L CA 1.388 56.265 54.840 0.063 0.000 0.747 333 L CB -1.226 40.765 42.059 -0.113 0.000 0.896 333 L HN 0.068 nan 8.230 nan 0.000 0.432 334 V N -1.854 118.136 119.914 0.127 0.000 2.358 334 V HA -0.295 3.826 4.120 0.002 0.000 0.246 334 V C 2.189 178.373 176.094 0.149 0.000 1.047 334 V CA 1.532 63.909 62.300 0.128 0.000 1.035 334 V CB -0.620 31.268 31.823 0.108 0.000 0.658 334 V HN 0.637 nan 8.190 nan 0.000 0.452 335 W N 0.433 121.737 121.300 0.006 0.000 2.335 335 W HA -0.264 4.397 4.660 0.002 0.000 0.311 335 W C 2.168 178.692 176.519 0.009 0.000 1.213 335 W CA 2.099 59.447 57.345 0.005 0.000 1.274 335 W CB -0.383 29.076 29.460 -0.001 0.000 1.148 335 W HN 0.229 nan 8.180 nan 0.000 0.498 336 L N 1.273 122.590 121.223 0.156 0.000 2.046 336 L HA -0.163 4.178 4.340 0.002 0.000 0.208 336 L C 2.439 179.230 176.870 -0.132 0.000 1.077 336 L CA 2.652 57.456 54.840 -0.060 0.000 0.747 336 L CB -1.286 40.865 42.059 0.154 0.000 0.896 336 L HN 0.236 nan 8.230 nan 0.000 0.432 337 E N -0.591 119.590 120.200 -0.032 0.000 2.118 337 E HA -0.273 4.078 4.350 0.002 0.000 0.195 337 E C 1.986 178.527 176.600 -0.098 0.000 0.992 337 E CA 1.566 57.945 56.400 -0.036 0.000 0.804 337 E CB -0.041 29.673 29.700 0.024 0.000 0.741 337 E HN 0.651 nan 8.360 nan 0.000 0.458 338 E N -0.357 119.761 120.200 -0.138 0.000 2.072 338 E HA -0.150 4.201 4.350 0.002 0.000 0.191 338 E C 2.131 178.586 176.600 -0.242 0.000 0.985 338 E CA 1.136 57.438 56.400 -0.164 0.000 0.801 338 E CB 0.176 29.784 29.700 -0.153 0.000 0.750 338 E HN 0.125 nan 8.360 nan 0.000 0.452 339 V N 1.395 121.062 119.914 -0.411 0.000 2.427 339 V HA -0.227 3.894 4.120 0.002 0.000 0.248 339 V C 1.928 177.873 176.094 -0.249 0.000 1.051 339 V CA 1.726 63.767 62.300 -0.431 0.000 1.048 339 V CB -0.335 31.035 31.823 -0.755 0.000 0.666 339 V HN 0.240 nan 8.190 nan 0.000 0.456 340 E N -0.258 119.823 120.200 -0.200 0.000 2.204 340 E HA -0.162 4.189 4.350 0.002 0.000 0.194 340 E C 2.048 178.593 176.600 -0.091 0.000 0.989 340 E CA 0.616 56.946 56.400 -0.118 0.000 0.824 340 E CB -0.135 29.515 29.700 -0.084 0.000 0.756 340 E HN 0.583 nan 8.360 nan 0.000 0.477 341 N N 0.801 119.443 118.700 -0.097 0.000 2.051 341 N HA -0.137 4.604 4.740 0.002 0.000 0.192 341 N C 1.951 177.421 175.510 -0.067 0.000 1.049 341 N CA 1.289 54.297 53.050 -0.071 0.000 0.845 341 N CB -0.070 38.377 38.487 -0.067 0.000 1.031 341 N HN 0.070 nan 8.380 nan 0.000 0.425 342 A N 0.622 123.393 122.820 -0.082 0.000 1.948 342 A HA -0.099 4.222 4.320 0.002 0.000 0.220 342 A C 2.214 179.762 177.584 -0.060 0.000 1.177 342 A CA 2.107 54.103 52.037 -0.068 0.000 0.636 342 A CB -1.177 17.774 19.000 -0.081 0.000 0.815 342 A HN 0.471 nan 8.150 nan 0.000 0.449 343 G N -0.883 107.875 108.800 -0.070 0.000 2.534 343 G HA2 -0.127 3.834 3.960 0.002 0.000 0.217 343 G HA3 -0.127 3.834 3.960 0.002 0.000 0.217 343 G C 1.501 176.375 174.900 -0.044 0.000 1.128 343 G CA 0.815 45.881 45.100 -0.057 0.000 0.784 343 G HN 0.591 nan 8.290 nan 0.000 0.542 344 K N 0.178 120.552 120.400 -0.043 0.000 2.439 344 K HA 0.053 4.374 4.320 0.002 0.000 0.197 344 K C -0.068 176.515 176.600 -0.028 0.000 1.041 344 K CA 0.461 56.728 56.287 -0.033 0.000 0.970 344 K CB 0.150 32.630 32.500 -0.032 0.000 0.773 344 K HN 0.333 nan 8.250 nan 0.000 0.479 345 D N 0.000 120.382 120.400 -0.029 0.000 6.856 345 D HA 0.000 4.641 4.640 0.002 0.000 0.175 345 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 345 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683