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 3mqi_1_C DATA FIRST_RESID 259 DATA SEQUENCE HATPCIKAIS PSEGWTTGGA TVIIIGDNFF DGLQVIFGTM LVWSELITPH DATA SEQUENCE AIRVQTPPRH IPGVVEVTLS YKSKQFCKGT PGRFIYTAL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 259 H C 0.000 175.319 175.328 -0.014 0.000 0.993 259 H CA 0.000 56.048 56.048 -0.001 0.000 1.023 259 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 260 A N 1.633 124.446 122.820 -0.011 0.000 2.532 260 A HA 0.427 4.776 4.320 0.050 0.000 0.273 260 A C 0.917 178.477 177.584 -0.039 0.000 1.342 260 A CA 0.520 52.546 52.037 -0.019 0.000 0.929 260 A CB -0.562 18.433 19.000 -0.009 0.000 1.051 260 A HN 0.662 nan 8.150 nan 0.000 0.521 261 T N 3.418 117.930 114.554 -0.070 0.000 2.761 261 T HA 0.371 4.751 4.350 0.050 0.000 0.296 261 T C -2.643 171.917 174.700 -0.234 0.000 0.934 261 T CA -0.678 61.316 62.100 -0.176 0.000 1.091 261 T CB 0.825 69.647 68.868 -0.076 0.000 0.896 261 T HN 0.174 nan 8.240 nan 0.000 0.515 262 P HA 0.315 nan 4.420 nan 0.000 0.271 262 P C -0.682 176.553 177.300 -0.108 0.000 1.216 262 P CA -0.483 62.483 63.100 -0.224 0.000 0.776 262 P CB 0.218 31.700 31.700 -0.364 0.000 0.881 263 C N 1.528 120.863 119.300 0.058 0.000 3.239 263 C HA 0.589 5.079 4.460 0.050 0.000 0.329 263 C C -0.535 174.544 174.990 0.148 0.000 1.252 263 C CA -1.119 57.943 59.018 0.073 0.000 1.323 263 C CB 0.133 27.876 27.740 0.005 0.000 1.663 263 C HN 0.425 nan 8.230 nan 0.000 0.487 264 I N 2.322 122.965 120.570 0.122 0.000 2.371 264 I HA 0.260 4.460 4.170 0.050 0.000 0.290 264 I C 1.257 177.410 176.117 0.062 0.000 1.028 264 I CA 0.025 61.404 61.300 0.132 0.000 1.345 264 I CB 1.178 39.216 38.000 0.063 0.000 1.407 264 I HN 0.942 nan 8.210 nan 0.000 0.501 265 K N 5.477 125.911 120.400 0.056 0.000 2.078 265 K HA 0.304 4.653 4.320 0.050 0.000 0.203 265 K C 0.473 177.088 176.600 0.025 0.000 1.043 265 K CA 0.781 57.080 56.287 0.019 0.000 0.960 265 K CB 0.366 32.862 32.500 -0.006 0.000 0.761 265 K HN 0.786 nan 8.250 nan 0.000 0.448 266 A N 0.491 123.338 122.820 0.044 0.000 2.599 266 A HA 0.556 4.906 4.320 0.050 0.000 0.290 266 A C -1.559 176.057 177.584 0.055 0.000 1.101 266 A CA -0.868 51.192 52.037 0.038 0.000 0.674 266 A CB 0.853 19.867 19.000 0.024 0.000 1.277 266 A HN 0.350 nan 8.150 nan 0.000 0.419 267 I N -2.146 118.456 120.570 0.053 0.000 2.686 267 I HA 0.883 5.083 4.170 0.050 0.000 0.295 267 I C -0.811 175.356 176.117 0.083 0.000 1.114 267 I CA -0.489 60.857 61.300 0.077 0.000 1.038 267 I CB 2.278 40.334 38.000 0.095 0.000 1.238 267 I HN 0.527 nan 8.210 nan 0.000 0.420 268 S N 6.019 121.774 115.700 0.091 0.000 2.614 268 S HA 0.636 5.135 4.470 0.050 0.000 0.275 268 S C -2.744 171.912 174.600 0.093 0.000 1.161 268 S CA -0.944 57.302 58.200 0.077 0.000 0.969 268 S CB 1.933 65.159 63.200 0.043 0.000 1.059 268 S HN 0.672 nan 8.310 nan 0.000 0.482 269 P HA 0.315 nan 4.420 nan 0.000 0.277 269 P C -0.010 177.375 177.300 0.142 0.000 1.276 269 P CA -0.326 62.819 63.100 0.075 0.000 0.788 269 P CB 0.884 32.602 31.700 0.030 0.000 1.114 270 S N -1.867 113.804 115.700 -0.049 0.000 2.559 270 S HA 0.140 4.640 4.470 0.050 0.000 0.226 270 S C 0.047 174.212 174.600 -0.724 0.000 1.000 270 S CA -0.066 58.040 58.200 -0.156 0.000 0.948 270 S CB -0.019 63.104 63.200 -0.129 0.000 0.870 270 S HN 0.409 nan 8.310 nan 0.000 0.497 271 E N -0.816 118.888 120.200 -0.825 0.000 2.383 271 E HA 0.651 5.031 4.350 0.050 0.000 0.275 271 E C -0.517 175.592 176.600 -0.818 0.000 0.918 271 E CA -0.953 54.811 56.400 -1.059 0.000 0.764 271 E CB 2.171 31.516 29.700 -0.591 0.000 1.252 271 E HN 0.227 nan 8.360 nan 0.000 0.449 272 G N 0.538 108.895 108.800 -0.739 0.000 2.576 272 G HA2 0.392 4.382 3.960 0.050 0.000 0.290 272 G HA3 0.392 4.382 3.960 0.050 0.000 0.290 272 G C -1.898 172.832 174.900 -0.284 0.000 1.442 272 G CA -0.967 43.924 45.100 -0.348 0.000 0.792 272 G HN 0.364 nan 8.290 nan 0.000 0.491 273 W N 0.443 121.796 121.300 0.087 0.000 2.202 273 W HA 0.366 5.056 4.660 0.050 0.000 0.332 273 W C 2.040 178.719 176.519 0.266 0.000 1.263 273 W CA 0.220 57.642 57.345 0.128 0.000 1.223 273 W CB 1.121 30.628 29.460 0.079 0.000 1.128 273 W HN 0.710 nan 8.180 nan 0.000 0.573 274 T N -3.200 111.672 114.554 0.530 0.000 2.946 274 T HA -0.238 4.142 4.350 0.050 0.000 0.271 274 T C 1.425 176.265 174.700 0.234 0.000 1.104 274 T CA 1.730 64.047 62.100 0.361 0.000 1.114 274 T CB -0.739 68.233 68.868 0.173 0.000 0.867 274 T HN 0.579 nan 8.240 nan 0.000 0.513 275 T N -1.446 113.257 114.554 0.248 0.000 3.055 275 T HA 0.432 4.812 4.350 0.050 0.000 0.265 275 T C 1.518 176.303 174.700 0.142 0.000 1.111 275 T CA 0.195 62.382 62.100 0.146 0.000 1.118 275 T CB -0.914 68.010 68.868 0.093 0.000 0.909 275 T HN 1.103 nan 8.240 nan 0.000 0.501 276 G N 0.684 109.611 108.800 0.213 0.000 2.750 276 G HA2 0.274 4.264 3.960 0.050 0.000 0.228 276 G HA3 0.274 4.264 3.960 0.050 0.000 0.228 276 G C 0.653 175.599 174.900 0.077 0.000 1.367 276 G CA -0.022 45.161 45.100 0.138 0.000 0.871 276 G HN 1.669 nan 8.290 nan 0.000 0.560 277 G N -2.017 106.784 108.800 0.002 0.000 2.136 277 G HA2 0.289 4.279 3.960 0.050 0.000 0.242 277 G HA3 0.289 4.279 3.960 0.050 0.000 0.242 277 G C 0.810 175.715 174.900 0.008 0.000 0.989 277 G CA 1.155 46.255 45.100 -0.001 0.000 0.682 277 G HN 2.564 nan 8.290 nan 0.000 0.522 278 A N 0.205 123.023 122.820 -0.004 0.000 2.363 278 A HA 0.715 5.065 4.320 0.050 0.000 0.270 278 A C 0.805 178.374 177.584 -0.026 0.000 1.121 278 A CA 0.720 52.765 52.037 0.013 0.000 0.800 278 A CB 0.452 19.479 19.000 0.045 0.000 1.052 278 A HN 0.797 nan 8.150 nan 0.000 0.493 279 T N 2.089 116.647 114.554 0.007 0.000 2.834 279 T HA 0.412 4.792 4.350 0.050 0.000 0.298 279 T C -0.076 174.635 174.700 0.019 0.000 0.966 279 T CA 0.127 62.231 62.100 0.007 0.000 1.141 279 T CB 0.222 69.103 68.868 0.021 0.000 0.905 279 T HN 0.420 nan 8.240 nan 0.000 0.535 280 V N 5.111 125.034 119.914 0.015 0.000 2.656 280 V HA 0.462 4.612 4.120 0.050 0.000 0.307 280 V C -0.417 175.712 176.094 0.057 0.000 1.051 280 V CA -1.004 61.327 62.300 0.053 0.000 0.893 280 V CB 1.982 33.842 31.823 0.061 0.000 0.999 280 V HN 0.709 nan 8.190 nan 0.000 0.426 281 I N 5.406 126.017 120.570 0.067 0.000 2.354 281 I HA 0.506 4.706 4.170 0.050 0.000 0.292 281 I C -0.291 175.869 176.117 0.073 0.000 0.989 281 I CA -0.401 60.937 61.300 0.063 0.000 1.188 281 I CB 1.578 39.614 38.000 0.061 0.000 1.342 281 I HN 0.437 nan 8.210 nan 0.000 0.457 282 I N 7.098 127.708 120.570 0.067 0.000 2.355 282 I HA 0.404 4.604 4.170 0.050 0.000 0.288 282 I C 0.208 176.447 176.117 0.203 0.000 0.999 282 I CA -0.553 60.795 61.300 0.080 0.000 1.163 282 I CB 1.521 39.508 38.000 -0.021 0.000 1.316 282 I HN 0.483 nan 8.210 nan 0.000 0.454 283 I N 2.888 123.581 120.570 0.206 0.000 2.707 283 I HA 1.050 5.250 4.170 0.050 0.000 0.309 283 I C 0.346 176.589 176.117 0.210 0.000 1.001 283 I CA -0.251 61.193 61.300 0.240 0.000 1.129 283 I CB 1.936 39.999 38.000 0.106 0.000 1.308 283 I HN 0.652 nan 8.210 nan 0.000 0.466 284 G N 2.671 111.436 108.800 -0.059 0.000 2.452 284 G HA2 0.203 4.193 3.960 0.050 0.000 0.224 284 G HA3 0.203 4.193 3.960 0.050 0.000 0.224 284 G C -2.131 172.368 174.900 -0.668 0.000 1.208 284 G CA -0.513 44.421 45.100 -0.277 0.000 0.946 284 G HN 0.657 nan 8.290 nan 0.000 0.481 285 D N 0.946 120.890 120.400 -0.760 0.000 2.671 285 D HA 0.448 5.118 4.640 0.050 0.000 0.232 285 D C -0.421 175.521 176.300 -0.598 0.000 1.114 285 D CA -0.377 53.295 54.000 -0.547 0.000 0.858 285 D CB 1.697 42.369 40.800 -0.212 0.000 1.544 285 D HN 0.460 nan 8.370 nan 0.000 0.471 286 N N 0.945 119.382 118.700 -0.438 0.000 2.783 286 N HA -0.179 4.591 4.740 0.050 0.000 0.247 286 N C -0.636 174.853 175.510 -0.035 0.000 1.089 286 N CA 0.570 53.503 53.050 -0.194 0.000 0.690 286 N CB -1.306 37.120 38.487 -0.102 0.000 0.991 286 N HN 0.263 nan 8.380 nan 0.000 0.552 287 F N 0.942 120.761 119.950 -0.218 0.000 2.389 287 F HA 0.608 5.147 4.527 0.022 0.000 0.337 287 F C 1.124 176.814 175.800 -0.184 0.000 1.112 287 F CA -0.903 56.906 58.000 -0.319 0.000 1.192 287 F CB 0.276 39.128 39.000 -0.246 0.000 1.185 287 F HN 0.072 nan 8.300 nan 0.000 0.552 288 F N -1.851 118.121 119.950 0.036 0.000 2.685 288 F HA 0.508 5.069 4.527 0.057 0.000 0.315 288 F C -0.741 175.030 175.800 -0.049 0.000 1.126 288 F CA -1.584 56.390 58.000 -0.044 0.000 0.950 288 F CB 0.465 39.394 39.000 -0.119 0.000 1.360 288 F HN 0.162 nan 8.300 nan 0.000 0.469 289 D N 0.408 120.956 120.400 0.247 0.000 2.414 289 D HA 0.411 5.081 4.640 0.050 0.000 0.242 289 D C 1.073 177.543 176.300 0.283 0.000 1.129 289 D CA 1.926 56.037 54.000 0.185 0.000 0.885 289 D CB 1.305 42.195 40.800 0.150 0.000 1.198 289 D HN 1.078 nan 8.370 nan 0.000 0.437 290 G N 1.391 110.358 108.800 0.278 0.000 2.194 290 G HA2 -0.257 3.733 3.960 0.050 0.000 0.236 290 G HA3 -0.257 3.733 3.960 0.050 0.000 0.236 290 G C 0.278 175.444 174.900 0.442 0.000 0.987 290 G CA -0.231 45.158 45.100 0.482 0.000 0.635 290 G HN 0.455 nan 8.290 nan 0.000 0.520 291 L N 1.500 122.769 121.223 0.077 0.000 2.490 291 L HA 0.548 4.917 4.340 0.050 0.000 0.274 291 L C 0.599 177.446 176.870 -0.038 0.000 1.201 291 L CA 0.583 55.355 54.840 -0.114 0.000 0.869 291 L CB 0.642 42.389 42.059 -0.521 0.000 1.123 291 L HN 0.470 nan 8.230 nan 0.000 0.484 292 Q N 2.449 122.203 119.800 -0.076 0.000 2.359 292 Q HA 0.757 5.127 4.340 0.050 0.000 0.275 292 Q C -1.428 174.470 176.000 -0.170 0.000 1.082 292 Q CA -0.962 54.716 55.803 -0.209 0.000 0.849 292 Q CB 2.506 30.989 28.738 -0.425 0.000 1.377 292 Q HN 0.435 nan 8.270 nan 0.000 0.452 293 V N 1.678 121.495 119.914 -0.162 0.000 2.588 293 V HA 0.476 4.626 4.120 0.050 0.000 0.304 293 V C -0.792 175.253 176.094 -0.082 0.000 1.042 293 V CA -0.642 61.580 62.300 -0.130 0.000 0.877 293 V CB 1.706 33.468 31.823 -0.101 0.000 0.996 293 V HN 0.600 nan 8.190 nan 0.000 0.425 294 I N 4.393 124.892 120.570 -0.118 0.000 2.339 294 I HA 0.420 4.620 4.170 0.050 0.000 0.290 294 I C -0.942 175.111 176.117 -0.106 0.000 0.994 294 I CA -0.134 61.132 61.300 -0.058 0.000 1.191 294 I CB 1.138 39.099 38.000 -0.064 0.000 1.343 294 I HN 0.437 nan 8.210 nan 0.000 0.458 295 F N 5.265 125.191 119.950 -0.041 0.000 2.313 295 F HA 0.472 5.022 4.527 0.039 0.000 0.369 295 F C 1.263 177.090 175.800 0.045 0.000 1.109 295 F CA 0.315 58.319 58.000 0.007 0.000 1.132 295 F CB 1.058 40.062 39.000 0.005 0.000 1.291 295 F HN 0.791 nan 8.300 nan 0.000 0.496 296 G N 2.634 111.526 108.800 0.153 0.000 3.181 296 G HA2 -0.428 3.561 3.960 0.050 0.000 0.322 296 G HA3 -0.428 3.561 3.960 0.050 0.000 0.322 296 G C 1.093 176.034 174.900 0.069 0.000 1.246 296 G CA 0.810 45.978 45.100 0.113 0.000 0.989 296 G HN 0.765 nan 8.290 nan 0.000 0.607 297 T N -2.573 112.024 114.554 0.072 0.000 3.040 297 T HA 0.652 5.032 4.350 0.050 0.000 0.266 297 T C 0.568 175.293 174.700 0.042 0.000 1.005 297 T CA 1.097 63.225 62.100 0.047 0.000 0.906 297 T CB 0.525 69.423 68.868 0.051 0.000 1.082 297 T HN 0.640 nan 8.240 nan 0.000 0.531 298 M N 2.526 122.167 119.600 0.069 0.000 2.101 298 M HA 0.582 5.092 4.480 0.050 0.000 0.340 298 M C -1.024 175.311 176.300 0.058 0.000 1.057 298 M CA -1.742 53.593 55.300 0.058 0.000 0.984 298 M CB 1.176 33.813 32.600 0.061 0.000 1.560 298 M HN 0.290 nan 8.290 nan 0.000 0.435 299 L N 6.848 128.066 121.223 -0.010 0.000 2.326 299 L HA 0.804 5.174 4.340 0.050 0.000 0.278 299 L C -0.908 175.905 176.870 -0.096 0.000 1.092 299 L CA -0.542 54.251 54.840 -0.078 0.000 0.810 299 L CB 0.783 42.743 42.059 -0.164 0.000 1.153 299 L HN 0.697 nan 8.230 nan 0.000 0.439 300 V N 0.504 120.354 119.914 -0.106 0.000 3.001 300 V HA 0.574 4.724 4.120 0.050 0.000 0.314 300 V C -0.810 175.167 176.094 -0.195 0.000 1.099 300 V CA -1.022 61.225 62.300 -0.089 0.000 0.989 300 V CB 1.348 33.184 31.823 0.023 0.000 1.040 300 V HN 0.840 nan 8.190 nan 0.000 0.434 301 W N 1.332 122.645 121.300 0.021 0.000 2.183 301 W HA 0.688 5.373 4.660 0.040 0.000 0.348 301 W C 0.771 177.289 176.519 -0.002 0.000 1.257 301 W CA 0.603 57.957 57.345 0.015 0.000 1.324 301 W CB 1.233 30.703 29.460 0.017 0.000 1.144 301 W HN 0.962 nan 8.180 nan 0.000 0.622 302 S N 0.003 115.854 115.700 0.252 0.000 2.599 302 S HA 0.515 5.014 4.470 0.050 0.000 0.294 302 S C -1.149 173.513 174.600 0.103 0.000 1.094 302 S CA -1.101 57.160 58.200 0.102 0.000 0.931 302 S CB 2.057 65.240 63.200 -0.028 0.000 1.093 302 S HN 0.541 nan 8.310 nan 0.000 0.488 303 E N 1.264 121.495 120.200 0.052 0.000 2.165 303 E HA 0.397 4.777 4.350 0.050 0.000 0.266 303 E C -1.324 175.290 176.600 0.023 0.000 0.889 303 E CA -0.841 55.585 56.400 0.044 0.000 0.756 303 E CB 1.123 30.847 29.700 0.041 0.000 1.131 303 E HN 0.636 nan 8.360 nan 0.000 0.411 304 L N 5.375 126.614 121.223 0.026 0.000 2.453 304 L HA 0.123 4.493 4.340 0.050 0.000 0.272 304 L C 0.543 177.442 176.870 0.049 0.000 1.182 304 L CA 0.860 55.721 54.840 0.034 0.000 0.858 304 L CB 0.604 42.690 42.059 0.046 0.000 1.120 304 L HN 0.755 nan 8.230 nan 0.000 0.474 305 I N 1.235 121.844 120.570 0.065 0.000 3.300 305 I HA 0.105 4.305 4.170 0.050 0.000 0.279 305 I C 0.551 176.710 176.117 0.071 0.000 1.172 305 I CA 0.707 62.045 61.300 0.064 0.000 1.431 305 I CB 0.193 38.233 38.000 0.067 0.000 1.240 305 I HN 0.767 nan 8.210 nan 0.000 0.453 306 T N -3.443 111.166 114.554 0.093 0.000 2.812 306 T HA 0.365 4.745 4.350 0.050 0.000 0.294 306 T C -2.502 172.235 174.700 0.063 0.000 1.159 306 T CA -1.568 60.584 62.100 0.085 0.000 1.008 306 T CB 1.500 70.440 68.868 0.120 0.000 1.289 306 T HN -0.328 nan 8.240 nan 0.000 0.514 307 P HA 0.041 nan 4.420 nan 0.000 0.231 307 P C 0.621 177.631 177.300 -0.483 0.000 1.158 307 P CA 0.864 63.831 63.100 -0.222 0.000 0.763 307 P CB -0.129 31.363 31.700 -0.348 0.000 0.805 308 H N -2.472 116.559 119.070 -0.065 0.000 2.784 308 H HA 0.596 5.174 4.556 0.036 0.000 0.273 308 H C 0.287 175.593 175.328 -0.035 0.000 1.112 308 H CA -0.098 55.811 56.048 -0.232 0.000 1.162 308 H CB 1.021 30.680 29.762 -0.171 0.000 1.586 308 H HN -0.008 nan 8.280 nan 0.000 0.548 309 A N 1.782 124.795 122.820 0.321 0.000 2.488 309 A HA 0.574 4.924 4.320 0.050 0.000 0.295 309 A C -0.460 177.284 177.584 0.267 0.000 1.045 309 A CA -0.712 51.526 52.037 0.335 0.000 0.703 309 A CB 1.372 20.478 19.000 0.178 0.000 1.271 309 A HN 0.291 nan 8.150 nan 0.000 0.400 310 I N -0.886 119.773 120.570 0.147 0.000 2.846 310 I HA 0.845 5.045 4.170 0.050 0.000 0.307 310 I C -0.280 175.835 176.117 -0.002 0.000 1.053 310 I CA -1.081 60.207 61.300 -0.021 0.000 1.050 310 I CB 2.094 39.936 38.000 -0.263 0.000 1.239 310 I HN 0.695 nan 8.210 nan 0.000 0.439 311 R N 3.565 124.064 120.500 -0.001 0.000 2.494 311 R HA 0.797 5.167 4.340 0.050 0.000 0.305 311 R C -1.489 174.822 176.300 0.018 0.000 0.959 311 R CA -0.559 55.551 56.100 0.018 0.000 0.864 311 R CB 2.014 32.331 30.300 0.028 0.000 1.159 311 R HN 0.786 nan 8.270 nan 0.000 0.446 312 V N 0.465 120.394 119.914 0.024 0.000 3.040 312 V HA 0.535 4.684 4.120 0.050 0.000 0.312 312 V C -1.207 174.878 176.094 -0.014 0.000 1.115 312 V CA -1.163 61.153 62.300 0.027 0.000 0.998 312 V CB 2.251 34.118 31.823 0.073 0.000 1.042 312 V HN 0.628 nan 8.190 nan 0.000 0.433 313 Q N 2.162 121.941 119.800 -0.034 0.000 2.314 313 Q HA 0.410 4.780 4.340 0.050 0.000 0.259 313 Q C 0.216 176.089 176.000 -0.212 0.000 0.951 313 Q CA -0.147 55.606 55.803 -0.083 0.000 0.909 313 Q CB 1.604 30.322 28.738 -0.032 0.000 1.236 313 Q HN 1.128 nan 8.270 nan 0.000 0.444 314 T N 0.856 115.196 114.554 -0.357 0.000 2.928 314 T HA 0.250 4.630 4.350 0.050 0.000 0.305 314 T C -2.109 172.370 174.700 -0.369 0.000 1.035 314 T CA -1.057 60.629 62.100 -0.689 0.000 1.145 314 T CB 0.285 68.683 68.868 -0.783 0.000 0.963 314 T HN 0.285 nan 8.240 nan 0.000 0.545 315 P HA 0.334 nan 4.420 nan 0.000 0.277 315 P C -2.616 174.674 177.300 -0.017 0.000 1.240 315 P CA -2.062 60.962 63.100 -0.127 0.000 0.798 315 P CB -0.187 31.458 31.700 -0.092 0.000 0.979 316 P HA 0.185 nan 4.420 nan 0.000 0.269 316 P C -0.269 176.937 177.300 -0.157 0.000 1.215 316 P CA 0.200 63.300 63.100 -0.002 0.000 0.780 316 P CB 0.853 32.559 31.700 0.010 0.000 0.898 317 R N 1.535 121.835 120.500 -0.334 0.000 2.532 317 R HA 0.165 4.535 4.340 0.050 0.000 0.297 317 R C 2.057 178.127 176.300 -0.384 0.000 0.984 317 R CA -0.559 55.197 56.100 -0.573 0.000 0.884 317 R CB 0.803 30.366 30.300 -1.228 0.000 1.182 317 R HN 0.644 nan 8.270 nan 0.000 0.442 318 H N 3.449 122.441 119.070 -0.131 0.000 2.321 318 H HA -0.111 4.475 4.556 0.051 0.000 0.295 318 H C 0.372 175.671 175.328 -0.049 0.000 1.102 318 H CA 1.202 57.210 56.048 -0.066 0.000 1.266 318 H CB 0.105 29.838 29.762 -0.048 0.000 1.363 318 H HN 0.324 nan 8.280 nan 0.000 0.492 319 I N 2.458 122.880 120.570 -0.248 0.000 2.608 319 I HA 0.264 4.464 4.170 0.050 0.000 0.295 319 I C -2.152 173.890 176.117 -0.124 0.000 1.049 319 I CA -2.362 58.892 61.300 -0.076 0.000 1.063 319 I CB 2.733 40.775 38.000 0.070 0.000 1.248 319 I HN 0.015 nan 8.210 nan 0.000 0.424 320 P HA 0.346 nan 4.420 nan 0.000 0.272 320 P C -0.157 177.175 177.300 0.054 0.000 1.254 320 P CA 0.239 63.376 63.100 0.060 0.000 0.795 320 P CB 0.716 32.469 31.700 0.089 0.000 1.022 321 G N -1.993 106.870 108.800 0.104 0.000 2.357 321 G HA2 0.090 4.080 3.960 0.050 0.000 0.643 321 G HA3 0.090 4.080 3.960 0.050 0.000 0.643 321 G C -1.306 173.676 174.900 0.138 0.000 1.358 321 G CA -0.738 44.413 45.100 0.086 0.000 0.986 321 G HN 0.395 nan 8.290 nan 0.000 0.620 322 V N 0.169 120.140 119.914 0.095 0.000 2.614 322 V HA 0.558 4.708 4.120 0.050 0.000 0.291 322 V C 1.169 177.355 176.094 0.153 0.000 1.049 322 V CA 0.254 62.617 62.300 0.105 0.000 1.038 322 V CB 0.857 32.710 31.823 0.050 0.000 0.980 322 V HN 1.663 nan 8.190 nan 0.000 0.481 323 V N 1.394 121.443 119.914 0.225 0.000 2.864 323 V HA 0.656 4.806 4.120 0.050 0.000 0.314 323 V C -0.354 175.824 176.094 0.140 0.000 1.073 323 V CA -0.958 61.467 62.300 0.209 0.000 0.956 323 V CB 1.976 33.998 31.823 0.331 0.000 1.023 323 V HN 0.822 nan 8.190 nan 0.000 0.435 324 E N 1.398 121.644 120.200 0.075 0.000 2.283 324 E HA 0.531 4.910 4.350 0.050 0.000 0.278 324 E C -1.196 175.367 176.600 -0.061 0.000 1.027 324 E CA -0.498 55.909 56.400 0.013 0.000 0.843 324 E CB 2.122 31.826 29.700 0.006 0.000 1.062 324 E HN 0.608 nan 8.360 nan 0.000 0.401 325 V N 3.134 122.963 119.914 -0.142 0.000 2.384 325 V HA 0.349 4.499 4.120 0.050 0.000 0.287 325 V C 0.182 176.149 176.094 -0.213 0.000 1.020 325 V CA -0.474 61.627 62.300 -0.333 0.000 0.850 325 V CB 1.394 32.900 31.823 -0.529 0.000 0.987 325 V HN 0.853 nan 8.190 nan 0.000 0.436 326 T N 2.679 117.116 114.554 -0.194 0.000 2.865 326 T HA 0.787 5.167 4.350 0.050 0.000 0.294 326 T C -0.799 173.850 174.700 -0.086 0.000 1.119 326 T CA -0.845 61.198 62.100 -0.095 0.000 1.007 326 T CB 1.630 70.474 68.868 -0.040 0.000 1.225 326 T HN 0.277 nan 8.240 nan 0.000 0.515 327 L N 1.262 122.489 121.223 0.007 0.000 2.360 327 L HA 0.816 5.186 4.340 0.050 0.000 0.271 327 L C 0.296 177.246 176.870 0.134 0.000 1.057 327 L CA -0.821 54.056 54.840 0.061 0.000 0.803 327 L CB 1.756 43.885 42.059 0.116 0.000 1.207 327 L HN 0.875 nan 8.230 nan 0.000 0.445 328 S N 0.668 116.422 115.700 0.090 0.000 2.537 328 S HA 0.661 5.160 4.470 0.050 0.000 0.270 328 S C -1.990 172.668 174.600 0.096 0.000 1.142 328 S CA -0.433 57.739 58.200 -0.047 0.000 0.870 328 S CB 1.522 64.651 63.200 -0.118 0.000 1.112 328 S HN 0.448 nan 8.310 nan 0.000 0.466 329 Y N 3.095 123.297 120.300 -0.164 0.000 2.482 329 Y HA 0.427 5.009 4.550 0.053 0.000 0.334 329 Y C -0.476 175.404 175.900 -0.034 0.000 1.091 329 Y CA -0.950 57.173 58.100 0.038 0.000 1.027 329 Y CB 1.070 39.768 38.460 0.397 0.000 1.306 329 Y HN 0.806 nan 8.280 nan 0.000 0.446 330 K N 4.233 124.327 120.400 -0.509 0.000 3.156 330 K HA -0.221 4.129 4.320 0.050 0.000 0.266 330 K C 0.267 176.730 176.600 -0.228 0.000 0.966 330 K CA 1.346 57.380 56.287 -0.422 0.000 0.719 330 K CB -1.885 30.287 32.500 -0.547 0.000 1.333 330 K HN 0.978 nan 8.250 nan 0.000 0.468 331 S N -2.440 113.155 115.700 -0.176 0.000 3.382 331 S HA -0.216 4.284 4.470 0.050 0.000 0.293 331 S C 0.021 174.530 174.600 -0.151 0.000 1.262 331 S CA 1.772 59.889 58.200 -0.139 0.000 0.969 331 S CB -0.657 62.482 63.200 -0.101 0.000 1.136 331 S HN 0.556 nan 8.310 nan 0.000 0.635 332 K N 1.174 121.452 120.400 -0.203 0.000 2.545 332 K HA 0.380 4.729 4.320 0.050 0.000 0.252 332 K C -0.244 176.127 176.600 -0.382 0.000 0.948 332 K CA -0.295 55.846 56.287 -0.245 0.000 0.827 332 K CB 1.411 33.770 32.500 -0.235 0.000 1.128 332 K HN 0.320 nan 8.250 nan 0.000 0.429 333 Q N 3.074 122.709 119.800 -0.274 0.000 2.352 333 Q HA 0.184 4.553 4.340 0.050 0.000 0.260 333 Q C -0.985 174.834 176.000 -0.302 0.000 0.976 333 Q CA -0.077 55.580 55.803 -0.243 0.000 0.881 333 Q CB 0.498 29.171 28.738 -0.108 0.000 1.235 333 Q HN 0.344 nan 8.270 nan 0.000 0.419 334 F N 1.618 121.584 119.950 0.026 0.000 2.377 334 F HA 0.406 4.963 4.527 0.050 0.000 0.328 334 F C 0.078 175.888 175.800 0.016 0.000 1.094 334 F CA -0.807 57.214 58.000 0.035 0.000 1.093 334 F CB 1.402 40.431 39.000 0.049 0.000 1.214 334 F HN 0.432 nan 8.300 nan 0.000 0.518 335 C N 3.800 123.233 119.300 0.222 0.000 2.660 335 C HA 0.502 4.992 4.460 0.050 0.000 0.336 335 C C -0.880 174.172 174.990 0.103 0.000 1.058 335 C CA -0.819 58.273 59.018 0.123 0.000 1.368 335 C CB -0.248 27.535 27.740 0.072 0.000 1.884 335 C HN 0.820 nan 8.230 nan 0.000 0.454 336 K N 3.796 124.245 120.400 0.082 0.000 2.550 336 K HA 0.576 4.926 4.320 0.050 0.000 0.252 336 K C 0.268 176.886 176.600 0.030 0.000 0.943 336 K CA 0.674 56.990 56.287 0.050 0.000 0.806 336 K CB 1.693 34.216 32.500 0.038 0.000 1.289 336 K HN 1.262 nan 8.250 nan 0.000 0.435 337 G N 1.541 110.352 108.800 0.020 0.000 2.593 337 G HA2 -0.274 3.716 3.960 0.050 0.000 0.237 337 G HA3 -0.274 3.716 3.960 0.050 0.000 0.237 337 G C -0.550 174.358 174.900 0.013 0.000 1.312 337 G CA -0.077 45.030 45.100 0.011 0.000 0.896 337 G HN 0.613 nan 8.290 nan 0.000 0.574 338 T N 3.435 117.994 114.554 0.009 0.000 2.832 338 T HA 0.571 4.951 4.350 0.050 0.000 0.296 338 T C -1.813 172.891 174.700 0.006 0.000 0.968 338 T CA -0.349 61.755 62.100 0.006 0.000 1.107 338 T CB 0.712 69.582 68.868 0.003 0.000 0.916 338 T HN 0.611 nan 8.240 nan 0.000 0.517 339 P HA 0.294 nan 4.420 nan 0.000 0.281 339 P C 0.376 177.667 177.300 -0.015 0.000 1.252 339 P CA -0.360 62.736 63.100 -0.007 0.000 0.778 339 P CB 0.536 32.233 31.700 -0.004 0.000 0.895 340 G N 3.737 112.516 108.800 -0.034 0.000 2.664 340 G HA2 0.238 4.227 3.960 0.050 0.000 0.242 340 G HA3 0.238 4.227 3.960 0.050 0.000 0.242 340 G C -0.388 174.498 174.900 -0.024 0.000 1.225 340 G CA -0.597 44.481 45.100 -0.036 0.000 0.849 340 G HN 0.506 nan 8.290 nan 0.000 0.581 341 R N -0.248 120.258 120.500 0.010 0.000 2.514 341 R HA 0.340 4.710 4.340 0.050 0.000 0.296 341 R C -1.789 174.572 176.300 0.101 0.000 1.012 341 R CA -0.589 55.536 56.100 0.041 0.000 0.897 341 R CB 2.096 32.404 30.300 0.013 0.000 1.184 341 R HN 0.433 nan 8.270 nan 0.000 0.440 342 F N 3.944 123.885 119.950 -0.015 0.000 2.507 342 F HA 0.541 5.095 4.527 0.046 0.000 0.325 342 F C -0.667 175.122 175.800 -0.018 0.000 1.116 342 F CA -0.882 57.114 58.000 -0.007 0.000 0.930 342 F CB 1.167 40.238 39.000 0.119 0.000 1.146 342 F HN 0.357 nan 8.300 nan 0.000 0.447 343 I N 6.901 127.124 120.570 -0.578 0.000 2.312 343 I HA 0.194 4.394 4.170 0.050 0.000 0.290 343 I C -1.020 174.824 176.117 -0.455 0.000 1.008 343 I CA -0.681 60.416 61.300 -0.337 0.000 1.226 343 I CB 0.742 38.571 38.000 -0.286 0.000 1.371 343 I HN 0.502 nan 8.210 nan 0.000 0.468 344 Y N 4.445 124.702 120.300 -0.073 0.000 2.304 344 Y HA 0.338 4.920 4.550 0.054 0.000 0.328 344 Y C 0.679 176.550 175.900 -0.048 0.000 1.123 344 Y CA 0.005 58.101 58.100 -0.006 0.000 1.218 344 Y CB 1.436 39.949 38.460 0.089 0.000 1.207 344 Y HN 0.440 nan 8.280 nan 0.000 0.495 345 T N 2.224 116.835 114.554 0.096 0.000 2.893 345 T HA 0.753 5.133 4.350 0.050 0.000 0.291 345 T C -0.678 174.216 174.700 0.324 0.000 1.028 345 T CA -0.899 61.256 62.100 0.092 0.000 0.995 345 T CB 1.538 70.328 68.868 -0.130 0.000 1.051 345 T HN 0.697 nan 8.240 nan 0.000 0.470 346 A N 2.073 125.081 122.820 0.313 0.000 2.312 346 A HA 0.786 5.136 4.320 0.050 0.000 0.326 346 A C -0.307 177.486 177.584 0.348 0.000 1.172 346 A CA -0.581 51.648 52.037 0.319 0.000 0.821 346 A CB 0.546 19.646 19.000 0.166 0.000 1.166 346 A HN 0.749 nan 8.150 nan 0.000 0.493 347 L N 0.000 121.308 121.223 0.141 0.000 2.949 347 L HA 0.000 4.370 4.340 0.050 0.000 0.249 347 L CA 0.000 54.746 54.840 -0.156 0.000 0.813 347 L CB 0.000 41.747 42.059 -0.520 0.000 0.961 347 L HN 0.000 nan 8.230 nan 0.000 0.502