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 1www_1_X DATA FIRST_RESID 282 DATA SEQUENCE VSFPASVQLH TAVEMHHWcI PFSVDGQPAP SLRWLFNGSV LNETSFIFTE DATA SEQUENCE FLEPAANETV RHGcLRLNQP THVNNGNYTL LAANPFGQAS ASIMAAFMDN DATA SEQUENCE P 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 282 V HA 0.000 nan 4.120 nan 0.000 0.244 282 V C 0.000 176.218 176.094 0.207 0.000 1.182 282 V CA 0.000 62.392 62.300 0.154 0.000 1.235 282 V CB 0.000 31.920 31.823 0.162 0.000 1.184 283 S N 4.356 120.179 115.700 0.205 0.000 2.578 283 S HA 0.965 5.358 4.470 -0.127 0.000 0.283 283 S C -0.838 173.884 174.600 0.203 0.000 1.195 283 S CA -0.391 57.934 58.200 0.209 0.000 1.050 283 S CB 1.011 64.417 63.200 0.344 0.000 1.012 283 S HN 0.881 nan 8.310 nan 0.000 0.511 284 F N 0.730 120.581 119.950 -0.166 0.000 2.665 284 F HA 0.611 5.062 4.527 -0.128 0.000 0.308 284 F C -3.145 172.122 175.800 -0.889 0.000 1.112 284 F CA -2.489 55.115 58.000 -0.661 0.000 0.972 284 F CB 0.447 39.264 39.000 -0.305 0.000 1.295 284 F HN 0.284 nan 8.300 nan 0.000 0.440 285 P HA 0.138 nan 4.420 nan 0.000 0.267 285 P C -0.337 176.930 177.300 -0.054 0.000 1.201 285 P CA 0.174 63.017 63.100 -0.427 0.000 0.775 285 P CB 0.630 32.176 31.700 -0.256 0.000 0.854 286 A N 2.528 125.354 122.820 0.010 0.000 2.445 286 A HA 0.447 4.690 4.320 -0.127 0.000 0.242 286 A C 0.605 178.218 177.584 0.048 0.000 1.075 286 A CA 0.188 52.243 52.037 0.031 0.000 0.777 286 A CB -0.383 18.628 19.000 0.018 0.000 1.013 286 A HN 0.636 nan 8.150 nan 0.000 0.493 287 S N 0.487 116.226 115.700 0.066 0.000 2.548 287 S HA 0.752 5.145 4.470 -0.127 0.000 0.286 287 S C -0.972 173.657 174.600 0.048 0.000 1.098 287 S CA -0.511 57.722 58.200 0.055 0.000 0.930 287 S CB 1.616 64.860 63.200 0.073 0.000 1.070 287 S HN 1.888 nan 8.310 nan 0.000 0.480 288 V N 2.628 122.562 119.914 0.034 0.000 3.000 288 V HA 0.734 4.778 4.120 -0.127 0.000 0.300 288 V C -1.911 174.210 176.094 0.045 0.000 1.251 288 V CA -0.294 62.026 62.300 0.034 0.000 0.972 288 V CB 1.957 33.758 31.823 -0.035 0.000 1.065 288 V HN 1.240 nan 8.190 nan 0.000 0.431 289 Q N 4.978 124.837 119.800 0.098 0.000 2.418 289 Q HA 0.744 5.008 4.340 -0.127 0.000 0.282 289 Q C -2.520 173.584 176.000 0.174 0.000 1.044 289 Q CA -0.862 54.993 55.803 0.085 0.000 0.813 289 Q CB 2.594 31.361 28.738 0.049 0.000 1.428 289 Q HN 0.530 nan 8.270 nan 0.000 0.402 290 L N 1.885 123.176 121.223 0.113 0.000 2.341 290 L HA 0.577 4.841 4.340 -0.127 0.000 0.267 290 L C -0.511 176.408 176.870 0.081 0.000 1.009 290 L CA -0.455 54.525 54.840 0.234 0.000 0.819 290 L CB 1.918 44.121 42.059 0.240 0.000 1.323 290 L HN 0.740 nan 8.230 nan 0.000 0.425 291 H N 0.098 119.271 119.070 0.171 0.000 2.670 291 H HA 0.360 4.839 4.556 -0.129 0.000 0.361 291 H C -0.539 174.861 175.328 0.120 0.000 1.169 291 H CA -0.918 55.203 56.048 0.122 0.000 1.198 291 H CB 1.655 31.476 29.762 0.097 0.000 1.700 291 H HN 0.434 nan 8.280 nan 0.000 0.542 292 T N 1.620 116.294 114.554 0.200 0.000 2.891 292 T HA 0.058 4.332 4.350 -0.127 0.000 0.296 292 T C 0.618 175.422 174.700 0.172 0.000 1.025 292 T CA -0.088 62.102 62.100 0.150 0.000 1.149 292 T CB 0.035 68.973 68.868 0.116 0.000 1.007 292 T HN 0.605 nan 8.240 nan 0.000 0.528 293 A N 3.234 126.155 122.820 0.169 0.000 2.498 293 A HA 0.450 4.693 4.320 -0.127 0.000 0.239 293 A C 0.219 177.981 177.584 0.297 0.000 1.068 293 A CA -0.394 51.788 52.037 0.241 0.000 0.766 293 A CB 0.282 19.405 19.000 0.205 0.000 1.003 293 A HN 0.759 nan 8.150 nan 0.000 0.497 294 V N 2.501 122.571 119.914 0.259 0.000 2.709 294 V HA 0.488 4.532 4.120 -0.127 0.000 0.308 294 V C -0.274 175.696 176.094 -0.206 0.000 1.062 294 V CA -0.650 61.678 62.300 0.046 0.000 0.901 294 V CB 1.739 33.560 31.823 -0.003 0.000 1.003 294 V HN 1.038 nan 8.190 nan 0.000 0.425 295 E N 6.535 126.302 120.200 -0.721 0.000 2.130 295 E HA 0.494 4.768 4.350 -0.127 0.000 0.284 295 E C -0.404 175.881 176.600 -0.526 0.000 1.018 295 E CA -0.300 55.408 56.400 -1.153 0.000 0.817 295 E CB 1.297 29.911 29.700 -1.810 0.000 1.078 295 E HN 0.789 nan 8.360 nan 0.000 0.396 296 M N 2.048 121.442 119.600 -0.344 0.000 2.317 296 M HA 0.147 4.550 4.480 -0.127 0.000 0.218 296 M C 1.242 177.478 176.300 -0.106 0.000 1.049 296 M CA -0.532 54.669 55.300 -0.166 0.000 1.855 296 M CB -0.163 32.386 32.600 -0.086 0.000 1.158 296 M HN 0.682 nan 8.290 nan 0.000 0.904 297 H N -0.125 118.878 119.070 -0.112 0.000 2.326 297 H HA 0.034 4.516 4.556 -0.123 0.000 0.301 297 H C -0.044 175.288 175.328 0.007 0.000 1.081 297 H CA 1.772 57.759 56.048 -0.101 0.000 1.334 297 H CB 0.178 29.834 29.762 -0.176 0.000 1.385 297 H HN 0.230 nan 8.280 nan 0.000 0.504 298 H N -1.952 116.965 119.070 -0.254 0.000 2.710 298 H HA 0.210 4.694 4.556 -0.121 0.000 0.361 298 H C -0.804 174.446 175.328 -0.131 0.000 1.175 298 H CA -1.301 54.612 56.048 -0.226 0.000 1.206 298 H CB 0.099 29.785 29.762 -0.127 0.000 1.750 298 H HN 0.267 nan 8.280 nan 0.000 0.553 299 W N 0.425 121.703 121.300 -0.036 0.000 2.237 299 W HA 0.402 4.999 4.660 -0.105 0.000 0.335 299 W C 0.155 176.630 176.519 -0.072 0.000 1.230 299 W CA 0.207 57.534 57.345 -0.029 0.000 1.253 299 W CB 0.815 30.241 29.460 -0.056 0.000 1.129 299 W HN 0.446 nan 8.180 nan 0.000 0.590 300 c N 4.900 123.652 118.600 0.254 0.000 2.891 300 c HA 0.627 5.121 4.570 -0.127 0.000 0.342 300 c C -0.884 173.277 174.090 0.119 0.000 1.126 300 c CA -0.989 55.390 56.329 0.083 0.000 1.322 300 c CB -0.173 42.344 42.510 0.012 0.000 1.763 300 c HN 0.575 nan 8.230 nan 0.000 0.491 301 I N 6.298 126.894 120.570 0.043 0.000 2.337 301 I HA 0.338 4.431 4.170 -0.127 0.000 0.285 301 I C -2.084 174.156 176.117 0.204 0.000 1.041 301 I CA -1.732 59.641 61.300 0.121 0.000 1.199 301 I CB 1.468 39.484 38.000 0.027 0.000 1.370 301 I HN 0.502 nan 8.210 nan 0.000 0.470 302 P HA 0.169 nan 4.420 nan 0.000 0.271 302 P C -0.934 176.566 177.300 0.334 0.000 1.216 302 P CA 0.114 63.274 63.100 0.101 0.000 0.776 302 P CB 0.379 32.053 31.700 -0.043 0.000 0.881 303 F N -1.096 119.001 119.950 0.246 0.000 2.613 303 F HA 0.784 5.233 4.527 -0.130 0.000 0.310 303 F C -1.126 174.826 175.800 0.255 0.000 1.085 303 F CA -1.180 56.986 58.000 0.276 0.000 0.945 303 F CB 1.094 40.228 39.000 0.224 0.000 1.298 303 F HN 0.072 nan 8.300 nan 0.000 0.455 304 S N 1.911 117.954 115.700 0.573 0.000 2.594 304 S HA 0.735 5.129 4.470 -0.127 0.000 0.296 304 S C -1.557 173.235 174.600 0.319 0.000 1.124 304 S CA -0.748 57.691 58.200 0.399 0.000 1.011 304 S CB 1.717 65.164 63.200 0.411 0.000 1.016 304 S HN 0.930 nan 8.310 nan 0.000 0.485 305 V N 3.089 123.151 119.914 0.247 0.000 2.760 305 V HA 0.688 4.731 4.120 -0.127 0.000 0.309 305 V C -1.644 174.513 176.094 0.105 0.000 1.077 305 V CA -0.456 61.940 62.300 0.159 0.000 0.910 305 V CB 2.095 34.000 31.823 0.136 0.000 1.008 305 V HN 0.874 nan 8.190 nan 0.000 0.424 306 D N 2.833 123.295 120.400 0.102 0.000 2.533 306 D HA 0.922 5.486 4.640 -0.127 0.000 0.247 306 D C -0.249 176.116 176.300 0.108 0.000 1.056 306 D CA 0.739 54.821 54.000 0.138 0.000 1.054 306 D CB 2.391 43.325 40.800 0.224 0.000 1.400 306 D HN 1.285 nan 8.370 nan 0.000 0.533 307 G N 0.741 109.556 108.800 0.025 0.000 2.307 307 G HA2 0.304 4.188 3.960 -0.127 0.000 0.348 307 G HA3 0.304 4.188 3.960 -0.127 0.000 0.348 307 G C -1.906 172.555 174.900 -0.732 0.000 1.603 307 G CA -0.769 44.094 45.100 -0.396 0.000 0.961 307 G HN 0.292 nan 8.290 nan 0.000 0.686 308 Q N 0.968 120.115 119.800 -1.089 0.000 2.269 308 Q HA 0.387 4.650 4.340 -0.127 0.000 0.263 308 Q C -2.647 173.237 176.000 -0.193 0.000 0.983 308 Q CA -1.469 53.965 55.803 -0.615 0.000 0.777 308 Q CB 3.057 31.369 28.738 -0.711 0.000 1.273 308 Q HN 0.413 nan 8.270 nan 0.000 0.440 309 P HA -0.027 nan 4.420 nan 0.000 0.269 309 P C -0.606 176.624 177.300 -0.117 0.000 1.211 309 P CA 0.118 63.168 63.100 -0.083 0.000 0.781 309 P CB 0.519 32.194 31.700 -0.042 0.000 0.877 310 A N 3.732 126.491 122.820 -0.103 0.000 2.511 310 A HA 0.338 4.582 4.320 -0.127 0.000 0.242 310 A C -1.877 175.677 177.584 -0.049 0.000 1.069 310 A CA -0.670 51.316 52.037 -0.085 0.000 0.763 310 A CB -1.271 17.684 19.000 -0.074 0.000 1.001 310 A HN 0.410 nan 8.150 nan 0.000 0.498 311 P HA 0.299 nan 4.420 nan 0.000 0.279 311 P C -0.433 176.868 177.300 0.002 0.000 1.252 311 P CA -0.401 62.690 63.100 -0.014 0.000 0.811 311 P CB 1.029 32.719 31.700 -0.017 0.000 1.035 312 S N 1.308 117.007 115.700 -0.003 0.000 2.586 312 S HA 0.521 4.914 4.470 -0.127 0.000 0.274 312 S C -0.076 174.513 174.600 -0.018 0.000 1.281 312 S CA -0.692 57.516 58.200 0.012 0.000 1.035 312 S CB 0.281 63.486 63.200 0.009 0.000 0.962 312 S HN 0.221 nan 8.310 nan 0.000 0.512 313 L N 1.824 123.041 121.223 -0.010 0.000 2.331 313 L HA 0.713 4.976 4.340 -0.127 0.000 0.275 313 L C 0.116 176.926 176.870 -0.101 0.000 1.022 313 L CA -0.392 54.374 54.840 -0.123 0.000 0.812 313 L CB 1.563 43.515 42.059 -0.178 0.000 1.257 313 L HN 0.969 nan 8.230 nan 0.000 0.435 314 R N 0.983 121.359 120.500 -0.205 0.000 2.604 314 R HA 0.496 4.760 4.340 -0.127 0.000 0.270 314 R C -2.104 174.082 176.300 -0.190 0.000 1.052 314 R CA -0.558 55.492 56.100 -0.085 0.000 0.902 314 R CB 1.227 31.511 30.300 -0.026 0.000 1.233 314 R HN 0.477 nan 8.270 nan 0.000 0.455 315 W N 4.014 125.321 121.300 0.013 0.000 2.639 315 W HA 0.634 5.222 4.660 -0.120 0.000 0.347 315 W C -0.691 175.873 176.519 0.073 0.000 1.067 315 W CA -0.638 56.737 57.345 0.051 0.000 1.218 315 W CB 1.572 31.085 29.460 0.089 0.000 1.393 315 W HN 0.197 nan 8.180 nan 0.000 0.557 316 L N 2.365 123.814 121.223 0.376 0.000 2.370 316 L HA 0.558 4.822 4.340 -0.127 0.000 0.266 316 L C -1.346 175.678 176.870 0.255 0.000 1.002 316 L CA -1.152 53.828 54.840 0.233 0.000 0.818 316 L CB 1.984 44.108 42.059 0.108 0.000 1.325 316 L HN 0.231 nan 8.230 nan 0.000 0.418 317 F N 3.448 123.377 119.950 -0.034 0.000 2.496 317 F HA 0.445 4.886 4.527 -0.144 0.000 0.341 317 F C 0.292 175.989 175.800 -0.171 0.000 1.134 317 F CA -0.672 57.180 58.000 -0.246 0.000 0.968 317 F CB 0.623 39.445 39.000 -0.297 0.000 1.205 317 F HN 0.561 nan 8.300 nan 0.000 0.436 318 N N 4.246 122.528 118.700 -0.695 0.000 2.754 318 N HA -0.180 4.483 4.740 -0.127 0.000 0.248 318 N C 0.999 176.350 175.510 -0.265 0.000 1.093 318 N CA 1.401 54.113 53.050 -0.563 0.000 0.699 318 N CB -1.262 36.754 38.487 -0.785 0.000 1.016 318 N HN 1.400 nan 8.380 nan 0.000 0.552 319 G N -2.129 106.580 108.800 -0.153 0.000 2.205 319 G HA2 -0.314 3.570 3.960 -0.127 0.000 0.261 319 G HA3 -0.314 3.570 3.960 -0.127 0.000 0.261 319 G C 0.109 174.987 174.900 -0.037 0.000 0.980 319 G CA 1.020 46.075 45.100 -0.075 0.000 0.632 319 G HN 1.408 nan 8.290 nan 0.000 0.533 320 S N -0.744 114.938 115.700 -0.030 0.000 2.621 320 S HA 0.765 5.159 4.470 -0.127 0.000 0.302 320 S C 0.164 174.801 174.600 0.063 0.000 1.093 320 S CA -0.374 57.834 58.200 0.013 0.000 1.017 320 S CB 2.664 65.868 63.200 0.008 0.000 1.077 320 S HN 1.040 nan 8.310 nan 0.000 0.517 321 V N 1.971 121.924 119.914 0.066 0.000 2.644 321 V HA 0.064 4.108 4.120 -0.127 0.000 0.305 321 V C 0.033 176.201 176.094 0.123 0.000 1.053 321 V CA 0.047 62.403 62.300 0.093 0.000 1.186 321 V CB 0.205 32.071 31.823 0.071 0.000 0.895 321 V HN 0.750 nan 8.190 nan 0.000 0.490 322 L N 6.985 128.308 121.223 0.166 0.000 2.280 322 L HA 0.496 4.759 4.340 -0.127 0.000 0.287 322 L C 0.030 176.982 176.870 0.136 0.000 1.023 322 L CA 0.071 55.011 54.840 0.167 0.000 0.819 322 L CB 1.028 43.228 42.059 0.236 0.000 1.212 322 L HN 0.593 nan 8.230 nan 0.000 0.420 323 N N 4.537 123.292 118.700 0.091 0.000 2.419 323 N HA 0.184 4.848 4.740 -0.127 0.000 0.264 323 N C -0.629 174.918 175.510 0.062 0.000 1.031 323 N CA -0.359 52.737 53.050 0.077 0.000 0.951 323 N CB 1.193 39.713 38.487 0.055 0.000 1.101 323 N HN 0.670 nan 8.380 nan 0.000 0.488 324 E N 0.613 120.860 120.200 0.078 0.000 2.398 324 E HA 0.108 4.382 4.350 -0.127 0.000 0.263 324 E C 0.588 177.216 176.600 0.047 0.000 1.046 324 E CA 0.165 56.610 56.400 0.075 0.000 0.908 324 E CB 0.785 30.560 29.700 0.124 0.000 0.963 324 E HN 0.629 nan 8.360 nan 0.000 0.431 325 T N -2.225 112.353 114.554 0.040 0.000 2.604 325 T HA 0.220 4.493 4.350 -0.127 0.000 0.267 325 T C 0.948 175.559 174.700 -0.148 0.000 0.923 325 T CA -0.245 61.832 62.100 -0.039 0.000 1.077 325 T CB 0.839 69.706 68.868 -0.001 0.000 1.392 325 T HN 0.324 nan 8.240 nan 0.000 0.531 326 S N -0.398 115.080 115.700 -0.370 0.000 2.496 326 S HA 0.133 4.526 4.470 -0.127 0.000 0.224 326 S C 1.023 175.258 174.600 -0.609 0.000 0.996 326 S CA 0.144 57.960 58.200 -0.639 0.000 0.927 326 S CB -0.649 62.056 63.200 -0.826 0.000 0.774 326 S HN 0.556 nan 8.310 nan 0.000 0.524 327 F N 1.165 121.112 119.950 -0.005 0.000 2.717 327 F HA 0.529 4.984 4.527 -0.120 0.000 0.295 327 F C 0.519 176.331 175.800 0.021 0.000 1.117 327 F CA -0.778 57.221 58.000 -0.002 0.000 1.361 327 F CB 0.198 39.146 39.000 -0.088 0.000 1.112 327 F HN 0.068 nan 8.300 nan 0.000 0.594 328 I N 1.418 122.120 120.570 0.221 0.000 2.517 328 I HA 0.297 4.391 4.170 -0.127 0.000 0.280 328 I C -1.215 174.973 176.117 0.118 0.000 1.061 328 I CA -0.679 60.639 61.300 0.030 0.000 1.091 328 I CB 1.278 39.213 38.000 -0.108 0.000 1.205 328 I HN -0.140 nan 8.210 nan 0.000 0.459 329 F N 1.900 121.751 119.950 -0.164 0.000 2.686 329 F HA 0.659 5.106 4.527 -0.133 0.000 0.311 329 F C -0.579 175.156 175.800 -0.109 0.000 1.128 329 F CA -1.208 56.723 58.000 -0.115 0.000 0.946 329 F CB 0.888 39.853 39.000 -0.059 0.000 1.336 329 F HN -0.004 nan 8.300 nan 0.000 0.457 330 T N 1.338 115.866 114.554 -0.043 0.000 2.856 330 T HA 0.410 4.683 4.350 -0.127 0.000 0.292 330 T C -0.938 173.770 174.700 0.014 0.000 0.980 330 T CA -0.175 61.919 62.100 -0.010 0.000 1.091 330 T CB 0.713 69.686 68.868 0.176 0.000 0.936 330 T HN 0.720 nan 8.240 nan 0.000 0.503 331 E N 2.300 122.458 120.200 -0.070 0.000 2.263 331 E HA 0.435 4.708 4.350 -0.127 0.000 0.268 331 E C -1.379 175.198 176.600 -0.039 0.000 0.884 331 E CA -0.653 55.761 56.400 0.025 0.000 0.766 331 E CB 0.928 30.642 29.700 0.023 0.000 1.196 331 E HN 0.371 nan 8.360 nan 0.000 0.416 332 F N 3.272 123.328 119.950 0.176 0.000 2.385 332 F HA 0.360 4.813 4.527 -0.124 0.000 0.336 332 F C 0.427 176.264 175.800 0.063 0.000 1.100 332 F CA -0.433 57.645 58.000 0.130 0.000 1.116 332 F CB 0.826 39.926 39.000 0.166 0.000 1.166 332 F HN 0.335 nan 8.300 nan 0.000 0.511 333 L N 1.565 122.930 121.223 0.237 0.000 2.454 333 L HA 0.283 4.547 4.340 -0.127 0.000 0.256 333 L C 0.251 177.217 176.870 0.159 0.000 1.136 333 L CA -0.952 53.972 54.840 0.140 0.000 0.804 333 L CB 0.526 42.637 42.059 0.086 0.000 1.181 333 L HN 0.422 nan 8.230 nan 0.000 0.469 334 E N 2.217 122.480 120.200 0.104 0.000 2.376 334 E HA 0.133 4.406 4.350 -0.127 0.000 0.266 334 E C -2.084 174.563 176.600 0.079 0.000 1.009 334 E CA -1.671 54.776 56.400 0.080 0.000 0.902 334 E CB 0.211 29.944 29.700 0.055 0.000 0.972 334 E HN 0.167 nan 8.360 nan 0.000 0.439 335 P HA 0.108 nan 4.420 nan 0.000 0.267 335 P C -0.801 176.531 177.300 0.054 0.000 1.205 335 P CA -0.191 62.939 63.100 0.049 0.000 0.765 335 P CB 0.791 32.495 31.700 0.007 0.000 0.828 336 A N 3.369 126.233 122.820 0.074 0.000 2.296 336 A HA 0.549 4.793 4.320 -0.127 0.000 0.264 336 A C 0.491 178.103 177.584 0.047 0.000 1.097 336 A CA -0.256 51.820 52.037 0.064 0.000 0.811 336 A CB -0.136 18.915 19.000 0.085 0.000 1.072 336 A HN 0.668 nan 8.150 nan 0.000 0.495 337 A N 1.348 124.191 122.820 0.038 0.000 2.548 337 A HA 0.375 4.619 4.320 -0.127 0.000 0.247 337 A C 0.384 177.988 177.584 0.034 0.000 1.067 337 A CA -0.039 52.016 52.037 0.031 0.000 0.757 337 A CB -0.799 18.216 19.000 0.025 0.000 0.996 337 A HN 1.127 nan 8.150 nan 0.000 0.504 338 N N 0.853 119.571 118.700 0.030 0.000 2.676 338 N HA -0.200 4.464 4.740 -0.127 0.000 0.290 338 N C -0.417 175.117 175.510 0.041 0.000 1.109 338 N CA 1.957 55.026 53.050 0.033 0.000 0.779 338 N CB -0.961 37.542 38.487 0.027 0.000 0.947 338 N HN 0.958 nan 8.380 nan 0.000 0.566 339 E N -3.479 116.750 120.200 0.048 0.000 2.597 339 E HA 0.218 4.491 4.350 -0.127 0.000 0.310 339 E C 0.327 176.964 176.600 0.062 0.000 0.970 339 E CA -0.608 55.828 56.400 0.060 0.000 0.819 339 E CB 0.159 29.898 29.700 0.064 0.000 1.267 339 E HN 0.068 nan 8.360 nan 0.000 0.411 340 T N -0.035 114.573 114.554 0.090 0.000 3.085 340 T HA 0.023 4.296 4.350 -0.127 0.000 0.263 340 T C 1.004 175.739 174.700 0.058 0.000 1.127 340 T CA 0.438 62.588 62.100 0.083 0.000 1.103 340 T CB 0.158 69.114 68.868 0.148 0.000 0.921 340 T HN 0.338 nan 8.240 nan 0.000 0.510 341 V N 2.360 122.304 119.914 0.050 0.000 2.655 341 V HA 0.316 4.359 4.120 -0.127 0.000 0.300 341 V C -0.081 175.937 176.094 -0.126 0.000 1.044 341 V CA -0.506 61.778 62.300 -0.027 0.000 1.095 341 V CB 0.156 31.949 31.823 -0.050 0.000 0.952 341 V HN 0.473 nan 8.190 nan 0.000 0.485 342 R N 5.798 126.221 120.500 -0.127 0.000 2.637 342 R HA 0.616 4.880 4.340 -0.127 0.000 0.291 342 R C -1.043 175.165 176.300 -0.153 0.000 0.963 342 R CA -0.785 55.291 56.100 -0.041 0.000 0.901 342 R CB 1.635 32.048 30.300 0.189 0.000 1.160 342 R HN 0.795 nan 8.270 nan 0.000 0.457 343 H N -0.221 118.950 119.070 0.169 0.000 2.731 343 H HA 0.732 5.211 4.556 -0.128 0.000 0.368 343 H C 0.146 175.295 175.328 -0.299 0.000 1.168 343 H CA -0.736 55.275 56.048 -0.063 0.000 1.181 343 H CB 2.384 32.102 29.762 -0.072 0.000 1.743 343 H HN 0.873 nan 8.280 nan 0.000 0.547 344 G N -0.540 107.812 108.800 -0.746 0.000 2.364 344 G HA2 0.410 4.294 3.960 -0.127 0.000 0.286 344 G HA3 0.410 4.294 3.960 -0.127 0.000 0.286 344 G C -1.627 172.723 174.900 -0.918 0.000 1.241 344 G CA -0.248 44.333 45.100 -0.864 0.000 0.887 344 G HN 0.749 nan 8.290 nan 0.000 0.484 345 c N -1.149 117.144 118.600 -0.512 0.000 3.173 345 c HA 0.723 5.216 4.570 -0.127 0.000 0.310 345 c C -0.855 173.270 174.090 0.059 0.000 1.306 345 c CA -0.628 55.628 56.329 -0.123 0.000 1.426 345 c CB 1.252 43.680 42.510 -0.137 0.000 1.800 345 c HN 0.930 nan 8.230 nan 0.000 0.470 346 L N 2.549 123.743 121.223 -0.048 0.000 2.257 346 L HA 0.569 4.832 4.340 -0.127 0.000 0.290 346 L C 0.116 176.721 176.870 -0.443 0.000 1.044 346 L CA 0.293 54.847 54.840 -0.478 0.000 0.810 346 L CB 0.116 41.468 42.059 -1.177 0.000 1.193 346 L HN 0.592 nan 8.230 nan 0.000 0.425 347 R N 5.473 125.619 120.500 -0.590 0.000 2.297 347 R HA 0.555 4.819 4.340 -0.127 0.000 0.308 347 R C -1.301 174.701 176.300 -0.496 0.000 1.029 347 R CA -0.699 55.082 56.100 -0.532 0.000 0.929 347 R CB 0.931 30.770 30.300 -0.769 0.000 1.046 347 R HN 0.548 nan 8.270 nan 0.000 0.461 348 L N 3.666 124.684 121.223 -0.341 0.000 2.342 348 L HA 0.261 4.525 4.340 -0.127 0.000 0.276 348 L C -0.260 176.378 176.870 -0.386 0.000 0.997 348 L CA -0.740 53.868 54.840 -0.386 0.000 0.838 348 L CB 1.312 43.017 42.059 -0.590 0.000 1.224 348 L HN 0.553 nan 8.230 nan 0.000 0.416 349 N N 4.674 123.130 118.700 -0.407 0.000 2.439 349 N HA 0.078 4.742 4.740 -0.127 0.000 0.243 349 N C -0.026 175.309 175.510 -0.292 0.000 1.088 349 N CA 0.271 52.982 53.050 -0.566 0.000 0.940 349 N CB 0.406 38.737 38.487 -0.261 0.000 1.180 349 N HN 0.524 nan 8.380 nan 0.000 0.505 350 Q N 0.641 120.332 119.800 -0.183 0.000 2.454 350 Q HA -0.158 4.105 4.340 -0.127 0.000 0.341 350 Q C -2.113 173.758 176.000 -0.216 0.000 1.437 350 Q CA 0.186 55.926 55.803 -0.104 0.000 0.935 350 Q CB -0.974 27.698 28.738 -0.109 0.000 1.164 350 Q HN 0.582 nan 8.270 nan 0.000 0.373 351 P HA 0.149 nan 4.420 nan 0.000 0.277 351 P C 0.087 177.182 177.300 -0.341 0.000 1.240 351 P CA -0.043 62.731 63.100 -0.543 0.000 0.798 351 P CB 1.326 32.299 31.700 -1.213 0.000 0.979 352 T N -2.611 111.782 114.554 -0.269 0.000 2.819 352 T HA 0.229 4.503 4.350 -0.127 0.000 0.271 352 T C 1.622 176.286 174.700 -0.060 0.000 0.986 352 T CA -0.344 61.686 62.100 -0.117 0.000 0.989 352 T CB -0.023 68.759 68.868 -0.145 0.000 1.396 352 T HN 0.581 nan 8.240 nan 0.000 0.597 353 H N 0.267 119.350 119.070 0.021 0.000 2.491 353 H HA -0.014 4.540 4.556 -0.004 0.000 0.290 353 H C 1.943 177.312 175.328 0.068 0.000 1.050 353 H CA 1.611 57.690 56.048 0.052 0.000 1.309 353 H CB -0.926 28.855 29.762 0.032 0.000 1.392 353 H HN 0.464 nan 8.280 nan 0.000 0.554 354 V N -0.340 119.234 119.914 -0.566 0.000 3.305 354 V HA -0.057 3.986 4.120 -0.127 0.000 0.269 354 V C 0.677 176.712 176.094 -0.098 0.000 1.157 354 V CA 1.486 63.611 62.300 -0.291 0.000 1.157 354 V CB -0.771 30.846 31.823 -0.343 0.000 0.772 354 V HN 0.201 nan 8.190 nan 0.000 0.498 355 N N 0.493 119.143 118.700 -0.083 0.000 2.236 355 N HA 0.141 4.804 4.740 -0.127 0.000 0.196 355 N C -0.021 175.704 175.510 0.357 0.000 1.114 355 N CA -0.146 52.849 53.050 -0.092 0.000 0.859 355 N CB -0.092 38.215 38.487 -0.301 0.000 0.982 355 N HN 0.443 nan 8.380 nan 0.000 0.493 356 N N 1.034 119.951 118.700 0.362 0.000 2.492 356 N HA 0.411 5.074 4.740 -0.127 0.000 0.262 356 N C 0.613 176.369 175.510 0.410 0.000 1.202 356 N CA 0.560 53.791 53.050 0.301 0.000 0.926 356 N CB 1.094 39.670 38.487 0.148 0.000 1.078 356 N HN 0.302 nan 8.380 nan 0.000 0.454 357 G N 0.770 109.772 108.800 0.337 0.000 2.345 357 G HA2 0.011 3.894 3.960 -0.127 0.000 0.285 357 G HA3 0.011 3.894 3.960 -0.127 0.000 0.285 357 G C -1.439 173.498 174.900 0.062 0.000 1.297 357 G CA -0.908 44.255 45.100 0.106 0.000 0.875 357 G HN 0.550 nan 8.290 nan 0.000 0.506 358 N N -0.336 118.244 118.700 -0.200 0.000 2.419 358 N HA 0.602 5.266 4.740 -0.127 0.000 0.264 358 N C -1.423 174.035 175.510 -0.086 0.000 1.031 358 N CA -0.249 52.761 53.050 -0.067 0.000 0.951 358 N CB 0.420 38.843 38.487 -0.105 0.000 1.101 358 N HN 0.394 nan 8.380 nan 0.000 0.488 359 Y N 1.395 121.837 120.300 0.237 0.000 2.331 359 Y HA 0.367 4.835 4.550 -0.137 0.000 0.338 359 Y C 0.284 176.383 175.900 0.332 0.000 0.992 359 Y CA -0.469 57.850 58.100 0.365 0.000 1.121 359 Y CB 1.790 40.484 38.460 0.389 0.000 1.184 359 Y HN 0.312 nan 8.280 nan 0.000 0.469 360 T N 5.159 119.974 114.554 0.434 0.000 2.812 360 T HA 0.400 4.674 4.350 -0.127 0.000 0.282 360 T C -1.360 173.366 174.700 0.043 0.000 0.990 360 T CA -0.584 61.641 62.100 0.208 0.000 0.960 360 T CB 1.037 69.958 68.868 0.088 0.000 0.948 360 T HN 0.320 nan 8.240 nan 0.000 0.438 361 L N 4.475 125.526 121.223 -0.287 0.000 2.282 361 L HA 0.673 4.936 4.340 -0.127 0.000 0.288 361 L C -1.607 175.002 176.870 -0.436 0.000 1.033 361 L CA -0.765 53.592 54.840 -0.804 0.000 0.807 361 L CB 0.714 42.065 42.059 -1.180 0.000 1.209 361 L HN 0.423 nan 8.230 nan 0.000 0.423 362 L N 5.700 126.680 121.223 -0.404 0.000 2.319 362 L HA 0.725 4.989 4.340 -0.127 0.000 0.281 362 L C -0.113 176.623 176.870 -0.223 0.000 1.005 362 L CA -0.413 54.290 54.840 -0.228 0.000 0.828 362 L CB 1.296 43.270 42.059 -0.141 0.000 1.227 362 L HN 0.765 nan 8.230 nan 0.000 0.415 363 A N 3.204 125.926 122.820 -0.164 0.000 2.256 363 A HA 0.898 5.141 4.320 -0.127 0.000 0.317 363 A C -0.245 177.305 177.584 -0.056 0.000 1.318 363 A CA -0.289 51.678 52.037 -0.117 0.000 0.894 363 A CB 0.696 19.637 19.000 -0.099 0.000 1.165 363 A HN 0.731 nan 8.150 nan 0.000 0.525 364 A N 3.634 126.429 122.820 -0.040 0.000 2.365 364 A HA 0.837 5.081 4.320 -0.127 0.000 0.318 364 A C -0.358 177.228 177.584 0.003 0.000 1.091 364 A CA -0.617 51.412 52.037 -0.013 0.000 0.763 364 A CB 1.000 19.989 19.000 -0.018 0.000 1.248 364 A HN 1.202 nan 8.150 nan 0.000 0.442 365 N N 1.413 120.131 118.700 0.030 0.000 3.204 365 N HA 0.512 5.175 4.740 -0.127 0.000 0.285 365 N C -2.811 172.709 175.510 0.017 0.000 1.536 365 N CA -1.672 51.398 53.050 0.034 0.000 0.832 365 N CB 0.206 38.736 38.487 0.072 0.000 1.645 365 N HN 0.057 nan 8.380 nan 0.000 0.586 366 P HA -0.036 nan 4.420 nan 0.000 0.216 366 P C 0.903 178.069 177.300 -0.223 0.000 1.154 366 P CA 1.599 64.577 63.100 -0.202 0.000 0.865 366 P CB -0.103 31.377 31.700 -0.367 0.000 0.789 367 F N -1.460 118.476 119.950 -0.023 0.000 2.293 367 F HA 0.097 4.547 4.527 -0.128 0.000 0.300 367 F C 1.884 177.680 175.800 -0.007 0.000 1.086 367 F CA 1.453 59.447 58.000 -0.009 0.000 1.375 367 F CB -0.779 38.222 39.000 0.001 0.000 1.045 367 F HN 0.050 nan 8.300 nan 0.000 0.516 368 G N -1.034 107.860 108.800 0.155 0.000 2.366 368 G HA2 0.190 4.073 3.960 -0.127 0.000 0.190 368 G HA3 0.190 4.073 3.960 -0.127 0.000 0.190 368 G C -1.695 173.242 174.900 0.062 0.000 1.299 368 G CA -0.573 44.577 45.100 0.084 0.000 1.056 368 G HN 0.124 nan 8.290 nan 0.000 0.468 369 Q N -0.097 119.726 119.800 0.039 0.000 2.345 369 Q HA 0.667 4.931 4.340 -0.127 0.000 0.275 369 Q C -1.034 174.967 176.000 0.002 0.000 1.063 369 Q CA -0.399 55.411 55.803 0.012 0.000 0.819 369 Q CB 2.091 30.826 28.738 -0.006 0.000 1.356 369 Q HN 1.581 nan 8.270 nan 0.000 0.418 370 A N 1.826 124.638 122.820 -0.014 0.000 2.325 370 A HA 0.797 5.041 4.320 -0.127 0.000 0.333 370 A C -0.903 176.651 177.584 -0.050 0.000 1.155 370 A CA -0.296 51.728 52.037 -0.020 0.000 0.814 370 A CB 1.861 20.854 19.000 -0.012 0.000 1.206 370 A HN 0.645 nan 8.150 nan 0.000 0.482 371 S N 0.032 115.706 115.700 -0.043 0.000 2.546 371 S HA 0.831 5.225 4.470 -0.127 0.000 0.274 371 S C -0.896 173.677 174.600 -0.044 0.000 1.121 371 S CA 0.143 58.307 58.200 -0.060 0.000 0.887 371 S CB 1.694 64.868 63.200 -0.044 0.000 1.094 371 S HN 2.313 nan 8.310 nan 0.000 0.474 372 A N 2.210 124.999 122.820 -0.053 0.000 2.517 372 A HA 0.811 5.054 4.320 -0.127 0.000 0.297 372 A C -0.683 176.914 177.584 0.022 0.000 1.050 372 A CA -0.581 51.449 52.037 -0.013 0.000 0.694 372 A CB 1.774 20.769 19.000 -0.007 0.000 1.277 372 A HN 0.784 nan 8.150 nan 0.000 0.400 373 S N 0.215 115.948 115.700 0.055 0.000 2.599 373 S HA 0.880 5.273 4.470 -0.127 0.000 0.294 373 S C -1.010 173.667 174.600 0.128 0.000 1.094 373 S CA -0.392 57.871 58.200 0.105 0.000 0.931 373 S CB 1.542 64.784 63.200 0.069 0.000 1.093 373 S HN 0.883 nan 8.310 nan 0.000 0.488 374 I N 1.626 122.312 120.570 0.192 0.000 2.787 374 I HA 0.364 4.457 4.170 -0.127 0.000 0.294 374 I C -1.448 174.796 176.117 0.212 0.000 1.365 374 I CA -0.456 60.951 61.300 0.178 0.000 1.029 374 I CB 1.601 39.717 38.000 0.194 0.000 1.313 374 I HN 0.503 nan 8.210 nan 0.000 0.431 375 M N 5.523 125.203 119.600 0.133 0.000 2.180 375 M HA 0.591 4.995 4.480 -0.127 0.000 0.358 375 M C -0.424 175.923 176.300 0.079 0.000 1.233 375 M CA -0.341 55.027 55.300 0.113 0.000 1.114 375 M CB 1.157 33.783 32.600 0.044 0.000 1.594 375 M HN 0.657 nan 8.290 nan 0.000 0.467 376 A N 2.946 125.813 122.820 0.079 0.000 2.359 376 A HA 0.850 5.094 4.320 -0.127 0.000 0.303 376 A C -0.881 176.403 177.584 -0.501 0.000 1.066 376 A CA -0.657 51.227 52.037 -0.255 0.000 0.730 376 A CB 1.206 20.006 19.000 -0.333 0.000 1.211 376 A HN 0.855 nan 8.150 nan 0.000 0.439 377 A N 1.525 123.959 122.820 -0.643 0.000 2.304 377 A HA 0.750 4.994 4.320 -0.127 0.000 0.314 377 A C -0.534 176.534 177.584 -0.861 0.000 1.187 377 A CA -0.404 51.324 52.037 -0.514 0.000 0.810 377 A CB 0.119 18.998 19.000 -0.202 0.000 1.183 377 A HN 0.802 nan 8.150 nan 0.000 0.487 378 F N 0.783 120.522 119.950 -0.351 0.000 2.717 378 F HA 0.501 4.945 4.527 -0.138 0.000 0.297 378 F C 0.494 176.187 175.800 -0.178 0.000 1.113 378 F CA 0.315 57.945 58.000 -0.615 0.000 1.319 378 F CB 0.471 38.982 39.000 -0.815 0.000 1.097 378 F HN 0.502 nan 8.300 nan 0.000 0.595 379 M N -0.400 119.240 119.600 0.066 0.000 2.484 379 M HA 0.150 4.553 4.480 -0.127 0.000 0.292 379 M C -1.885 174.473 176.300 0.097 0.000 1.123 379 M CA -0.560 54.810 55.300 0.117 0.000 0.910 379 M CB 1.580 34.276 32.600 0.161 0.000 1.782 379 M HN -0.254 nan 8.290 nan 0.000 0.512 380 D N 3.225 123.659 120.400 0.057 0.000 2.372 380 D HA 0.212 4.776 4.640 -0.127 0.000 0.243 380 D C -0.678 175.593 176.300 -0.049 0.000 1.121 380 D CA 0.270 54.279 54.000 0.015 0.000 0.898 380 D CB 0.810 41.612 40.800 0.003 0.000 1.202 380 D HN 0.570 nan 8.370 nan 0.000 0.428 381 N N 2.267 120.901 118.700 -0.111 0.000 2.463 381 N HA 0.352 5.015 4.740 -0.127 0.000 0.270 381 N C -2.075 173.282 175.510 -0.255 0.000 1.205 381 N CA -0.949 51.883 53.050 -0.363 0.000 0.974 381 N CB -0.133 38.182 38.487 -0.287 0.000 1.197 381 N HN 0.194 nan 8.380 nan 0.000 0.504 382 P HA 0.000 nan 4.420 nan 0.000 0.216 382 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 382 P CB 0.000 31.614 31.700 -0.143 0.000 0.726