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 3k4g_1_D DATA FIRST_RESID 247 DATA SEQUENCE PEFDPILLRP VDDLELTVRS ANCLXAEAIH YIGDLVQRTE VELLXTPNLG DATA SEQUENCE XXSLTEIXDV LASRGLSLGM RLENWPPASI AD 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 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P C 0.000 176.923 177.300 -0.628 0.000 1.155 247 P CA 0.000 62.872 63.100 -0.380 0.000 0.800 247 P CB 0.000 31.465 31.700 -0.392 0.000 0.726 248 E N 1.690 121.494 120.200 -0.659 0.000 2.158 248 E HA 0.626 4.977 4.350 0.002 0.000 0.271 248 E C -1.290 174.934 176.600 -0.627 0.000 0.911 248 E CA -0.475 55.605 56.400 -0.532 0.000 0.767 248 E CB 0.855 30.418 29.700 -0.229 0.000 1.120 248 E HN 0.308 nan 8.360 nan 0.000 0.405 249 F N 1.328 121.290 119.950 0.019 0.000 2.618 249 F HA 0.401 4.929 4.527 0.001 0.000 0.332 249 F C 0.051 175.870 175.800 0.032 0.000 1.061 249 F CA -1.080 56.937 58.000 0.028 0.000 0.974 249 F CB 1.644 40.659 39.000 0.024 0.000 1.310 249 F HN 0.270 nan 8.300 nan 0.000 0.491 250 D N 1.587 122.142 120.400 0.257 0.000 2.432 250 D HA 0.230 4.871 4.640 0.002 0.000 0.265 250 D C -2.027 174.360 176.300 0.146 0.000 1.160 250 D CA -1.177 52.916 54.000 0.156 0.000 0.911 250 D CB 1.468 42.341 40.800 0.121 0.000 1.052 250 D HN 0.102 nan 8.370 nan 0.000 0.508 251 P HA -0.116 nan 4.420 nan 0.000 0.218 251 P C 1.654 179.014 177.300 0.100 0.000 1.146 251 P CA 0.451 63.610 63.100 0.099 0.000 0.813 251 P CB 0.637 32.386 31.700 0.081 0.000 0.778 252 I N -1.052 119.576 120.570 0.097 0.000 2.567 252 I HA -0.202 3.969 4.170 0.002 0.000 0.257 252 I C 1.693 177.886 176.117 0.128 0.000 1.184 252 I CA 1.072 62.429 61.300 0.095 0.000 1.451 252 I CB -0.146 37.898 38.000 0.072 0.000 1.089 252 I HN -0.107 nan 8.210 nan 0.000 0.441 253 L N 0.306 121.623 121.223 0.156 0.000 2.191 253 L HA -0.182 4.159 4.340 0.002 0.000 0.212 253 L C 2.205 179.290 176.870 0.358 0.000 1.103 253 L CA 0.834 55.808 54.840 0.223 0.000 0.769 253 L CB -0.603 41.626 42.059 0.283 0.000 0.908 253 L HN 0.396 nan 8.230 nan 0.000 0.438 254 L N -2.672 118.697 121.223 0.243 0.000 2.567 254 L HA 0.210 4.551 4.340 0.002 0.000 0.225 254 L C 1.007 178.016 176.870 0.231 0.000 1.119 254 L CA 0.268 55.199 54.840 0.151 0.000 0.871 254 L CB -0.586 41.455 42.059 -0.030 0.000 1.036 254 L HN -0.079 nan 8.230 nan 0.000 0.459 255 R N 1.489 122.132 120.500 0.238 0.000 2.543 255 R HA 0.301 4.642 4.340 0.002 0.000 0.277 255 R C -2.130 174.359 176.300 0.316 0.000 1.074 255 R CA -1.725 54.515 56.100 0.234 0.000 1.076 255 R CB -0.183 30.202 30.300 0.142 0.000 0.993 255 R HN 0.082 nan 8.270 nan 0.000 0.459 256 P HA -0.098 nan 4.420 nan 0.000 0.270 256 P C 0.906 178.233 177.300 0.044 0.000 1.223 256 P CA -0.071 63.069 63.100 0.067 0.000 0.785 256 P CB 0.500 32.192 31.700 -0.014 0.000 0.923 257 V N -1.726 118.180 119.914 -0.014 0.000 2.759 257 V HA -0.174 3.947 4.120 0.002 0.000 0.256 257 V C 1.272 177.366 176.094 -0.001 0.000 1.080 257 V CA 1.764 64.064 62.300 0.000 0.000 1.101 257 V CB -1.303 30.506 31.823 -0.024 0.000 0.698 257 V HN 0.276 nan 8.190 nan 0.000 0.477 258 D N 1.200 121.596 120.400 -0.007 0.000 2.218 258 D HA -0.116 4.525 4.640 0.002 0.000 0.204 258 D C 1.669 177.976 176.300 0.010 0.000 0.976 258 D CA 1.457 55.457 54.000 -0.001 0.000 0.853 258 D CB -0.325 40.472 40.800 -0.005 0.000 0.939 258 D HN 0.520 nan 8.370 nan 0.000 0.481 259 D N -0.402 120.011 120.400 0.022 0.000 2.310 259 D HA -0.055 4.586 4.640 0.002 0.000 0.212 259 D C 1.930 178.244 176.300 0.024 0.000 0.965 259 D CA 0.248 54.265 54.000 0.029 0.000 0.879 259 D CB -0.082 40.746 40.800 0.046 0.000 0.921 259 D HN 0.284 nan 8.370 nan 0.000 0.510 260 L N -0.088 121.146 121.223 0.019 0.000 2.313 260 L HA 0.042 4.384 4.340 0.002 0.000 0.214 260 L C 1.210 178.084 176.870 0.008 0.000 1.119 260 L CA 0.777 55.625 54.840 0.013 0.000 0.809 260 L CB -0.796 41.268 42.059 0.008 0.000 0.933 260 L HN 0.129 nan 8.230 nan 0.000 0.449 261 E N 0.760 120.964 120.200 0.006 0.000 2.340 261 E HA -0.205 4.146 4.350 0.002 0.000 0.240 261 E C 0.058 176.659 176.600 0.001 0.000 1.154 261 E CA 0.915 57.317 56.400 0.004 0.000 0.717 261 E CB -2.763 26.940 29.700 0.005 0.000 1.250 261 E HN 0.469 nan 8.360 nan 0.000 0.386 262 L N 0.127 121.348 121.223 -0.002 0.000 2.482 262 L HA 0.640 4.981 4.340 0.002 0.000 0.242 262 L C 1.893 178.760 176.870 -0.005 0.000 1.210 262 L CA -0.226 54.611 54.840 -0.005 0.000 0.819 262 L CB 0.667 42.721 42.059 -0.009 0.000 1.203 262 L HN 0.590 nan 8.230 nan 0.000 0.495 263 T N -2.368 112.182 114.554 -0.006 0.000 2.932 263 T HA 0.081 4.433 4.350 0.002 0.000 0.312 263 T C 1.277 175.973 174.700 -0.006 0.000 1.071 263 T CA -0.814 61.283 62.100 -0.006 0.000 1.128 263 T CB 0.857 69.721 68.868 -0.006 0.000 0.984 263 T HN 0.298 nan 8.240 nan 0.000 0.549 264 V N 2.155 122.066 119.914 -0.005 0.000 2.324 264 V HA -0.217 3.904 4.120 0.002 0.000 0.250 264 V C 2.915 179.005 176.094 -0.007 0.000 1.060 264 V CA 2.355 64.651 62.300 -0.005 0.000 1.042 264 V CB -1.018 30.803 31.823 -0.004 0.000 0.650 264 V HN 0.960 nan 8.190 nan 0.000 0.450 265 R N -0.444 120.052 120.500 -0.007 0.000 2.115 265 R HA -0.089 4.252 4.340 0.002 0.000 0.226 265 R C 2.495 178.787 176.300 -0.012 0.000 1.100 265 R CA 1.374 57.469 56.100 -0.009 0.000 0.980 265 R CB -0.150 30.146 30.300 -0.007 0.000 0.875 265 R HN 0.497 nan 8.270 nan 0.000 0.445 266 S N 0.391 116.083 115.700 -0.013 0.000 2.368 266 S HA -0.083 4.388 4.470 0.002 0.000 0.224 266 S C 1.918 176.505 174.600 -0.021 0.000 1.029 266 S CA 1.078 59.268 58.200 -0.017 0.000 0.988 266 S CB -0.095 63.096 63.200 -0.015 0.000 0.838 266 S HN 0.537 nan 8.310 nan 0.000 0.462 267 A N 2.720 125.529 122.820 -0.018 0.000 1.883 267 A HA -0.187 4.134 4.320 0.002 0.000 0.217 267 A C 1.920 179.489 177.584 -0.025 0.000 1.186 267 A CA 1.795 53.819 52.037 -0.022 0.000 0.624 267 A CB -0.853 18.138 19.000 -0.015 0.000 0.822 267 A HN 0.449 nan 8.150 nan 0.000 0.444 268 N N -0.024 118.666 118.700 -0.017 0.000 2.069 268 N HA -0.161 4.580 4.740 0.002 0.000 0.191 268 N C 1.714 177.209 175.510 -0.024 0.000 1.031 268 N CA 1.726 54.767 53.050 -0.015 0.000 0.852 268 N CB -1.029 37.453 38.487 -0.009 0.000 1.018 268 N HN 0.552 nan 8.380 nan 0.000 0.423 269 C N 0.942 120.227 119.300 -0.026 0.000 2.429 269 C HA 0.017 4.478 4.460 0.002 0.000 0.277 269 C C 1.748 176.710 174.990 -0.047 0.000 1.262 269 C CA -0.335 58.665 59.018 -0.030 0.000 1.733 269 C CB -1.019 26.706 27.740 -0.025 0.000 2.010 269 C HN 0.313 nan 8.230 nan 0.000 0.483 273 E N 0.381 120.530 120.200 -0.084 0.000 2.419 273 E HA 0.451 4.802 4.350 0.002 0.000 0.190 273 E C 0.884 177.423 176.600 -0.102 0.000 1.040 273 E CA 0.550 56.907 56.400 -0.072 0.000 0.900 273 E CB 0.445 30.108 29.700 -0.063 0.000 1.054 273 E HN 1.414 nan 8.360 nan 0.000 0.462 274 A N 0.968 123.680 122.820 -0.181 0.000 2.847 274 A HA -0.218 4.103 4.320 0.002 0.000 0.263 274 A C 0.449 177.827 177.584 -0.343 0.000 1.391 274 A CA 0.660 52.552 52.037 -0.241 0.000 0.866 274 A CB -2.475 16.531 19.000 0.010 0.000 1.057 274 A HN 0.318 nan 8.150 nan 0.000 0.673 275 I N 0.862 121.195 120.570 -0.394 0.000 2.276 275 I HA 0.274 4.445 4.170 0.002 0.000 0.290 275 I C 1.222 177.153 176.117 -0.311 0.000 1.109 275 I CA -0.531 60.631 61.300 -0.229 0.000 1.229 275 I CB 0.259 38.181 38.000 -0.130 0.000 1.452 275 I HN 0.331 nan 8.210 nan 0.000 0.497 276 H N 4.392 123.464 119.070 0.003 0.000 2.654 276 H HA 0.221 4.778 4.556 0.002 0.000 0.264 276 H C -0.392 174.670 175.328 -0.443 0.000 0.954 276 H CA 0.539 56.441 56.048 -0.244 0.000 1.199 276 H CB 0.540 30.082 29.762 -0.366 0.000 1.446 276 H HN 0.385 nan 8.280 nan 0.000 0.516 277 Y N -0.780 119.650 120.300 0.218 0.000 2.602 277 Y HA 0.248 4.798 4.550 0.002 0.000 0.342 277 Y C 1.468 177.434 175.900 0.110 0.000 1.029 277 Y CA -0.862 57.361 58.100 0.206 0.000 1.080 277 Y CB 1.495 40.166 38.460 0.352 0.000 1.284 277 Y HN -0.264 nan 8.280 nan 0.000 0.485 278 I N 0.781 121.502 120.570 0.253 0.000 2.335 278 I HA -0.238 3.933 4.170 0.002 0.000 0.251 278 I C 2.168 178.269 176.117 -0.025 0.000 1.129 278 I CA 1.901 63.259 61.300 0.096 0.000 1.402 278 I CB -0.504 37.554 38.000 0.096 0.000 1.069 278 I HN 0.982 nan 8.210 nan 0.000 0.424 279 G N 0.346 109.106 108.800 -0.066 0.000 2.422 279 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 279 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 279 G C 1.248 175.588 174.900 -0.933 0.000 1.140 279 G CA 0.624 45.303 45.100 -0.703 0.000 0.775 279 G HN 0.287 nan 8.290 nan 0.000 0.545 280 D N 0.104 120.247 120.400 -0.428 0.000 2.117 280 D HA -0.082 4.560 4.640 0.002 0.000 0.198 280 D C 2.367 178.552 176.300 -0.192 0.000 0.982 280 D CA 0.525 54.390 54.000 -0.225 0.000 0.828 280 D CB -0.195 40.665 40.800 0.101 0.000 0.967 280 D HN 0.257 nan 8.370 nan 0.000 0.464 281 L N 1.067 122.212 121.223 -0.131 0.000 2.023 281 L HA -0.111 4.230 4.340 0.002 0.000 0.205 281 L C 2.389 179.191 176.870 -0.113 0.000 1.073 281 L CA 1.273 56.055 54.840 -0.097 0.000 0.745 281 L CB -0.750 41.275 42.059 -0.057 0.000 0.900 281 L HN 0.026 nan 8.230 nan 0.000 0.435 282 V N -2.571 117.262 119.914 -0.136 0.000 2.720 282 V HA -0.260 3.862 4.120 0.002 0.000 0.256 282 V C 2.118 178.133 176.094 -0.130 0.000 1.082 282 V CA 1.767 63.997 62.300 -0.117 0.000 1.101 282 V CB -1.205 30.551 31.823 -0.111 0.000 0.693 282 V HN 0.647 nan 8.190 nan 0.000 0.479 283 Q N 0.042 119.731 119.800 -0.185 0.000 2.245 283 Q HA 0.052 4.393 4.340 0.002 0.000 0.201 283 Q C 0.699 176.635 176.000 -0.106 0.000 0.955 283 Q CA 0.371 56.075 55.803 -0.165 0.000 0.870 283 Q CB 0.054 28.647 28.738 -0.242 0.000 0.945 283 Q HN 0.554 nan 8.270 nan 0.000 0.461 284 R N 1.618 122.060 120.500 -0.096 0.000 2.641 284 R HA 0.120 4.461 4.340 0.002 0.000 0.269 284 R C 0.482 176.751 176.300 -0.051 0.000 1.074 284 R CA 0.225 56.287 56.100 -0.065 0.000 1.133 284 R CB 0.143 30.408 30.300 -0.059 0.000 1.029 284 R HN 0.122 nan 8.270 nan 0.000 0.488 285 T N -3.270 111.261 114.554 -0.039 0.000 2.934 285 T HA 0.156 4.507 4.350 0.002 0.000 0.283 285 T C 1.116 175.800 174.700 -0.027 0.000 1.005 285 T CA -0.844 61.238 62.100 -0.031 0.000 1.041 285 T CB 1.780 70.633 68.868 -0.024 0.000 1.042 285 T HN 0.624 nan 8.240 nan 0.000 0.505 286 E N 0.511 120.697 120.200 -0.024 0.000 2.077 286 E HA -0.120 4.231 4.350 0.002 0.000 0.193 286 E C 1.887 178.476 176.600 -0.018 0.000 0.989 286 E CA 1.036 57.423 56.400 -0.020 0.000 0.800 286 E CB -0.195 29.495 29.700 -0.018 0.000 0.746 286 E HN 0.558 nan 8.360 nan 0.000 0.452 287 V N 1.358 121.262 119.914 -0.016 0.000 2.332 287 V HA -0.264 3.857 4.120 0.002 0.000 0.248 287 V C 2.409 178.494 176.094 -0.014 0.000 1.055 287 V CA 2.268 64.560 62.300 -0.014 0.000 1.038 287 V CB -0.594 31.222 31.823 -0.012 0.000 0.651 287 V HN 0.394 nan 8.190 nan 0.000 0.450 288 E N 0.018 120.208 120.200 -0.017 0.000 2.072 288 E HA -0.188 4.164 4.350 0.002 0.000 0.191 288 E C 2.219 178.808 176.600 -0.019 0.000 0.985 288 E CA 1.255 57.644 56.400 -0.017 0.000 0.801 288 E CB -0.083 29.604 29.700 -0.021 0.000 0.750 288 E HN 0.573 nan 8.360 nan 0.000 0.452 289 L N 0.778 121.988 121.223 -0.022 0.000 2.109 289 L HA 0.004 4.345 4.340 0.002 0.000 0.207 289 L C 1.618 178.476 176.870 -0.019 0.000 1.086 289 L CA 0.109 54.935 54.840 -0.023 0.000 0.760 289 L CB -0.225 41.817 42.059 -0.027 0.000 0.910 289 L HN 0.173 nan 8.230 nan 0.000 0.437 293 P HA 0.019 nan 4.420 nan 0.000 0.215 293 P C 0.964 178.259 177.300 -0.009 0.000 1.153 293 P CA 1.088 64.183 63.100 -0.008 0.000 0.853 293 P CB 0.032 31.728 31.700 -0.007 0.000 0.788 294 N N -1.333 117.360 118.700 -0.011 0.000 2.236 294 N HA 0.105 4.847 4.740 0.002 0.000 0.196 294 N C 0.124 175.627 175.510 -0.012 0.000 1.114 294 N CA 0.163 53.207 53.050 -0.011 0.000 0.859 294 N CB 0.615 39.095 38.487 -0.011 0.000 0.982 294 N HN 0.226 nan 8.380 nan 0.000 0.493 295 L N 0.997 122.212 121.223 -0.014 0.000 2.272 295 L HA 0.536 4.878 4.340 0.002 0.000 0.289 295 L C 0.757 177.619 176.870 -0.012 0.000 1.032 295 L CA -0.659 54.172 54.840 -0.014 0.000 0.810 295 L CB 1.674 43.722 42.059 -0.018 0.000 1.205 295 L HN -0.028 nan 8.230 nan 0.000 0.422 300 L N 2.772 123.987 121.223 -0.013 0.000 2.046 300 L HA 0.024 4.365 4.340 0.002 0.000 0.208 300 L C 2.527 179.389 176.870 -0.012 0.000 1.077 300 L CA 2.526 57.358 54.840 -0.014 0.000 0.747 300 L CB -1.933 40.118 42.059 -0.014 0.000 0.896 300 L HN 0.556 nan 8.230 nan 0.000 0.432 301 T N -1.047 113.501 114.554 -0.010 0.000 2.821 301 T HA -0.196 4.155 4.350 0.002 0.000 0.267 301 T C 1.735 176.430 174.700 -0.009 0.000 1.046 301 T CA 1.252 63.347 62.100 -0.009 0.000 1.139 301 T CB 0.001 68.865 68.868 -0.007 0.000 0.871 301 T HN 0.403 nan 8.240 nan 0.000 0.454 302 E N 0.761 120.956 120.200 -0.009 0.000 2.028 302 E HA -0.080 4.272 4.350 0.002 0.000 0.191 302 E C 0.884 177.479 176.600 -0.009 0.000 0.988 302 E CA 0.531 56.926 56.400 -0.008 0.000 0.799 302 E CB -0.172 29.524 29.700 -0.008 0.000 0.755 302 E HN 0.442 nan 8.360 nan 0.000 0.447 306 V N 1.467 121.378 119.914 -0.005 0.000 2.515 306 V HA -0.087 4.034 4.120 0.002 0.000 0.250 306 V C 2.372 178.465 176.094 -0.002 0.000 1.058 306 V CA 1.291 63.589 62.300 -0.002 0.000 1.064 306 V CB -0.393 31.428 31.823 -0.003 0.000 0.675 306 V HN 0.212 nan 8.190 nan 0.000 0.461 307 L N 0.188 121.408 121.223 -0.005 0.000 2.044 307 L HA -0.077 4.264 4.340 0.002 0.000 0.205 307 L C 2.751 179.619 176.870 -0.004 0.000 1.075 307 L CA 1.465 56.301 54.840 -0.006 0.000 0.747 307 L CB -0.750 41.301 42.059 -0.013 0.000 0.903 307 L HN 0.344 nan 8.230 nan 0.000 0.435 308 A N 0.119 122.936 122.820 -0.005 0.000 1.972 308 A HA -0.221 4.101 4.320 0.002 0.000 0.219 308 A C 2.474 180.058 177.584 -0.000 0.000 1.169 308 A CA 1.844 53.879 52.037 -0.003 0.000 0.635 308 A CB -0.674 18.323 19.000 -0.004 0.000 0.810 308 A HN 0.537 nan 8.150 nan 0.000 0.446 309 S N -0.942 114.759 115.700 0.001 0.000 2.469 309 S HA -0.085 4.386 4.470 0.002 0.000 0.238 309 S C 1.567 176.170 174.600 0.005 0.000 0.998 309 S CA 0.955 59.157 58.200 0.003 0.000 0.957 309 S CB -0.212 62.990 63.200 0.003 0.000 0.764 309 S HN 0.502 nan 8.310 nan 0.000 0.514 310 R N 0.415 120.918 120.500 0.006 0.000 2.432 310 R HA 0.296 4.637 4.340 0.002 0.000 0.260 310 R C 1.430 177.735 176.300 0.008 0.000 0.935 310 R CA 0.507 56.613 56.100 0.009 0.000 1.080 310 R CB -0.188 30.120 30.300 0.012 0.000 1.155 310 R HN 0.598 nan 8.270 nan 0.000 0.531 311 G N 1.592 110.395 108.800 0.005 0.000 2.153 311 G HA2 -0.270 3.691 3.960 0.002 0.000 0.252 311 G HA3 -0.270 3.691 3.960 0.002 0.000 0.252 311 G C 0.120 175.021 174.900 0.001 0.000 0.994 311 G CA 0.336 45.438 45.100 0.003 0.000 0.698 311 G HN 0.205 nan 8.290 nan 0.000 0.521 312 L N -0.032 121.191 121.223 -0.001 0.000 2.335 312 L HA 0.868 5.209 4.340 0.002 0.000 0.268 312 L C 0.815 177.677 176.870 -0.012 0.000 1.016 312 L CA -0.293 54.542 54.840 -0.007 0.000 0.805 312 L CB 1.974 44.029 42.059 -0.007 0.000 1.311 312 L HN 0.456 nan 8.230 nan 0.000 0.456 313 S N -0.619 115.069 115.700 -0.020 0.000 2.688 313 S HA 0.638 5.109 4.470 0.002 0.000 0.275 313 S C -0.970 173.611 174.600 -0.032 0.000 1.175 313 S CA -1.016 57.170 58.200 -0.022 0.000 0.818 313 S CB 1.210 64.399 63.200 -0.018 0.000 1.157 313 S HN 0.367 nan 8.310 nan 0.000 0.482 314 L N 0.999 122.203 121.223 -0.032 0.000 2.439 314 L HA 0.629 4.970 4.340 0.002 0.000 0.259 314 L C 1.431 178.277 176.870 -0.040 0.000 1.129 314 L CA 0.254 55.070 54.840 -0.040 0.000 0.803 314 L CB 0.564 42.602 42.059 -0.035 0.000 1.161 314 L HN 1.321 nan 8.230 nan 0.000 0.462 315 G N 1.874 110.645 108.800 -0.048 0.000 2.198 315 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 315 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 315 G C 0.028 174.903 174.900 -0.043 0.000 1.025 315 G CA -0.086 44.989 45.100 -0.043 0.000 0.769 315 G HN 0.420 nan 8.290 nan 0.000 0.507 316 M N -0.184 119.383 119.600 -0.054 0.000 2.185 316 M HA 0.320 4.801 4.480 0.002 0.000 0.357 316 M C 0.879 177.145 176.300 -0.058 0.000 1.260 316 M CA -0.286 54.984 55.300 -0.049 0.000 1.124 316 M CB 1.025 33.593 32.600 -0.052 0.000 1.600 316 M HN 0.236 nan 8.290 nan 0.000 0.467 317 R N 3.217 123.696 120.500 -0.035 0.000 2.308 317 R HA 0.591 4.932 4.340 0.002 0.000 0.305 317 R C -1.306 174.985 176.300 -0.015 0.000 1.053 317 R CA -0.234 55.849 56.100 -0.027 0.000 0.957 317 R CB 0.685 30.980 30.300 -0.009 0.000 1.022 317 R HN 0.711 nan 8.270 nan 0.000 0.461 318 L N 2.773 123.989 121.223 -0.012 0.000 2.322 318 L HA 0.475 4.816 4.340 0.002 0.000 0.269 318 L C -0.179 176.739 176.870 0.080 0.000 1.012 318 L CA -0.875 53.984 54.840 0.032 0.000 0.815 318 L CB 2.037 44.103 42.059 0.013 0.000 1.295 318 L HN 0.588 nan 8.230 nan 0.000 0.438 319 E N 0.843 121.111 120.200 0.113 0.000 2.179 319 E HA 0.284 4.635 4.350 0.002 0.000 0.275 319 E C -0.904 175.791 176.600 0.158 0.000 0.945 319 E CA -0.616 55.856 56.400 0.121 0.000 0.792 319 E CB 1.184 30.948 29.700 0.105 0.000 1.125 319 E HN 0.569 nan 8.360 nan 0.000 0.397 320 N N 1.423 120.204 118.700 0.136 0.000 2.727 320 N HA -0.185 4.556 4.740 0.002 0.000 0.251 320 N C -1.392 174.204 175.510 0.143 0.000 1.040 320 N CA 0.391 53.505 53.050 0.106 0.000 0.712 320 N CB -0.622 37.910 38.487 0.075 0.000 0.912 320 N HN 0.532 nan 8.380 nan 0.000 0.545 321 W N 1.557 122.850 121.300 -0.010 0.000 2.512 321 W HA 0.516 5.177 4.660 0.001 0.000 0.335 321 W C -1.933 174.570 176.519 -0.027 0.000 1.088 321 W CA -1.343 55.988 57.345 -0.023 0.000 1.236 321 W CB 0.854 30.310 29.460 -0.007 0.000 1.307 321 W HN 0.052 nan 8.180 nan 0.000 0.567 322 P HA 0.433 nan 4.420 nan 0.000 0.279 322 P C -2.540 174.191 177.300 -0.949 0.000 1.276 322 P CA -1.053 61.074 63.100 -1.623 0.000 0.801 322 P CB -0.317 30.710 31.700 -1.121 0.000 1.127 323 P HA 0.171 nan 4.420 nan 0.000 0.269 323 P C -0.615 176.431 177.300 -0.423 0.000 1.217 323 P CA -0.064 62.693 63.100 -0.573 0.000 0.783 323 P CB 0.071 31.444 31.700 -0.545 0.000 0.898 324 A N 1.791 124.423 122.820 -0.314 0.000 2.386 324 A HA 0.525 4.846 4.320 0.002 0.000 0.248 324 A C 0.339 177.797 177.584 -0.209 0.000 1.082 324 A CA 0.300 52.193 52.037 -0.241 0.000 0.789 324 A CB -0.309 18.564 19.000 -0.213 0.000 1.025 324 A HN 0.604 nan 8.150 nan 0.000 0.490 325 S N 0.327 115.927 115.700 -0.167 0.000 2.618 325 S HA 0.686 5.157 4.470 0.002 0.000 0.277 325 S C -0.646 173.895 174.600 -0.099 0.000 1.138 325 S CA -0.735 57.385 58.200 -0.133 0.000 0.844 325 S CB 0.750 63.869 63.200 -0.136 0.000 1.127 325 S HN 0.583 nan 8.310 nan 0.000 0.474 326 I N 1.956 122.479 120.570 -0.079 0.000 2.396 326 I HA 0.441 4.612 4.170 0.002 0.000 0.289 326 I C 0.873 176.957 176.117 -0.054 0.000 1.056 326 I CA -0.484 60.780 61.300 -0.060 0.000 1.365 326 I CB 0.830 38.801 38.000 -0.049 0.000 1.407 326 I HN 0.882 nan 8.210 nan 0.000 0.509 327 A N 6.501 129.291 122.820 -0.049 0.000 2.425 327 A HA 0.176 4.497 4.320 0.002 0.000 0.249 327 A C 0.141 177.705 177.584 -0.034 0.000 1.084 327 A CA -0.463 51.549 52.037 -0.042 0.000 0.781 327 A CB 0.125 19.101 19.000 -0.039 0.000 1.019 327 A HN 0.725 nan 8.150 nan 0.000 0.490 328 D N 0.000 120.382 120.400 -0.031 0.000 6.856 328 D HA 0.000 4.641 4.640 0.002 0.000 0.175 328 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 328 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 328 D HN 0.000 nan 8.370 nan 0.000 0.683