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 3d2s_1_A DATA FIRST_RESID 179 DATA SEQUENCE TDRLEVCREY QRGNCNRGEN DCRFAHPADS TMIDTNDNTV TVCMDYIKGR DATA SEQUENCE CSREKCKYFH PPAHLQA 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 179 T HA 0.000 nan 4.350 nan 0.000 0.228 179 T C 0.000 174.710 174.700 0.017 0.000 1.109 179 T CA 0.000 62.108 62.100 0.013 0.000 1.349 179 T CB 0.000 68.874 68.868 0.010 0.000 0.612 180 D N 1.157 121.560 120.400 0.005 0.000 2.342 180 D HA 0.146 4.785 4.640 -0.003 0.000 0.221 180 D C 0.505 176.800 176.300 -0.009 0.000 1.101 180 D CA -0.335 53.660 54.000 -0.008 0.000 0.837 180 D CB 0.274 41.053 40.800 -0.037 0.000 0.938 180 D HN 0.473 nan 8.370 nan 0.000 0.508 181 R N 0.048 120.556 120.500 0.014 0.000 2.673 181 R HA 0.658 4.996 4.340 -0.003 0.000 0.281 181 R C -0.891 175.437 176.300 0.047 0.000 0.991 181 R CA -0.780 55.331 56.100 0.018 0.000 0.896 181 R CB 2.352 32.651 30.300 -0.001 0.000 1.201 181 R HN -0.009 nan 8.270 nan 0.000 0.457 182 L N 1.034 122.288 121.223 0.051 0.000 2.401 182 L HA 0.403 4.742 4.340 -0.003 0.000 0.266 182 L C -0.140 176.743 176.870 0.020 0.000 0.991 182 L CA -0.851 54.027 54.840 0.063 0.000 0.818 182 L CB 2.686 44.815 42.059 0.118 0.000 1.321 182 L HN 0.596 nan 8.230 nan 0.000 0.413 183 E N 1.452 121.697 120.200 0.075 0.000 2.316 183 E HA 0.300 4.648 4.350 -0.003 0.000 0.275 183 E C -1.027 175.587 176.600 0.023 0.000 1.029 183 E CA -0.594 55.831 56.400 0.043 0.000 0.871 183 E CB 1.391 31.144 29.700 0.089 0.000 1.022 183 E HN 0.296 nan 8.360 nan 0.000 0.418 184 V N 4.713 124.578 119.914 -0.081 0.000 2.686 184 V HA -0.040 4.078 4.120 -0.003 0.000 0.295 184 V C 0.409 176.437 176.094 -0.111 0.000 1.055 184 V CA -0.792 61.457 62.300 -0.085 0.000 1.050 184 V CB 1.077 32.850 31.823 -0.084 0.000 0.984 184 V HN 0.881 nan 8.190 nan 0.000 0.482 185 C N 6.587 125.907 119.300 0.033 0.000 2.663 185 C HA 0.145 4.603 4.460 -0.003 0.000 0.398 185 C C 2.065 177.045 174.990 -0.017 0.000 1.356 185 C CA -0.337 58.714 59.018 0.054 0.000 1.629 185 C CB -1.185 26.691 27.740 0.227 0.000 2.402 185 C HN 0.978 nan 8.230 nan 0.000 0.598 186 R N 2.367 122.795 120.500 -0.120 0.000 2.096 186 R HA -0.091 4.247 4.340 -0.003 0.000 0.235 186 R C 1.900 178.180 176.300 -0.033 0.000 1.127 186 R CA 1.504 57.554 56.100 -0.084 0.000 0.968 186 R CB 0.011 30.242 30.300 -0.116 0.000 0.861 186 R HN 0.751 nan 8.270 nan 0.000 0.440 187 E N 0.158 120.364 120.200 0.010 0.000 2.106 187 E HA -0.205 4.144 4.350 -0.003 0.000 0.192 187 E C 1.718 178.324 176.600 0.010 0.000 0.984 187 E CA 1.005 57.419 56.400 0.023 0.000 0.806 187 E CB -0.370 29.372 29.700 0.070 0.000 0.750 187 E HN 0.413 nan 8.360 nan 0.000 0.458 188 Y N 2.189 122.395 120.300 -0.157 0.000 2.128 188 Y HA -0.237 4.312 4.550 -0.002 0.000 0.284 188 Y C 2.225 178.017 175.900 -0.180 0.000 1.154 188 Y CA 2.058 59.990 58.100 -0.281 0.000 1.149 188 Y CB -0.208 37.829 38.460 -0.705 0.000 0.976 188 Y HN 0.024 nan 8.280 nan 0.000 0.505 189 Q N 0.145 119.846 119.800 -0.164 0.000 2.170 189 Q HA -0.184 4.154 4.340 -0.003 0.000 0.203 189 Q C 1.532 177.419 176.000 -0.188 0.000 0.976 189 Q CA 1.763 57.441 55.803 -0.209 0.000 0.858 189 Q CB -0.193 28.491 28.738 -0.090 0.000 0.907 189 Q HN 0.633 nan 8.270 nan 0.000 0.433 190 R N -0.786 119.634 120.500 -0.134 0.000 2.466 190 R HA 0.302 4.641 4.340 -0.003 0.000 0.279 190 R C 0.507 176.743 176.300 -0.107 0.000 0.976 190 R CA 0.428 56.465 56.100 -0.105 0.000 1.081 190 R CB 0.118 30.378 30.300 -0.066 0.000 1.215 190 R HN 0.089 nan 8.270 nan 0.000 0.546 191 G N 1.647 110.352 108.800 -0.159 0.000 2.225 191 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.264 191 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.264 191 G C -0.169 174.695 174.900 -0.059 0.000 1.060 191 G CA 0.355 45.373 45.100 -0.137 0.000 0.833 191 G HN 0.501 nan 8.290 nan 0.000 0.498 192 N N -1.158 117.524 118.700 -0.030 0.000 2.301 192 N HA 0.186 4.924 4.740 -0.003 0.000 0.247 192 N C 0.056 175.599 175.510 0.054 0.000 1.347 192 N CA 0.263 53.319 53.050 0.010 0.000 0.844 192 N CB 0.282 38.769 38.487 -0.001 0.000 1.332 192 N HN 0.402 nan 8.380 nan 0.000 0.494 193 C N 0.469 119.825 119.300 0.094 0.000 2.192 193 C HA 0.359 4.818 4.460 -0.003 0.000 0.337 193 C C 1.623 176.700 174.990 0.146 0.000 1.103 193 C CA -0.430 58.683 59.018 0.158 0.000 1.581 193 C CB -1.909 25.991 27.740 0.266 0.000 2.070 193 C HN 0.476 nan 8.230 nan 0.000 0.485 194 N N 2.066 120.829 118.700 0.105 0.000 2.309 194 N HA -0.077 4.661 4.740 -0.003 0.000 0.182 194 N C 1.863 177.419 175.510 0.078 0.000 1.018 194 N CA 0.878 53.976 53.050 0.080 0.000 0.876 194 N CB 0.094 38.615 38.487 0.057 0.000 0.972 194 N HN 0.682 nan 8.380 nan 0.000 0.434 195 R N 0.433 120.988 120.500 0.091 0.000 2.096 195 R HA -0.001 4.338 4.340 -0.003 0.000 0.235 195 R C 0.950 177.283 176.300 0.054 0.000 1.127 195 R CA 0.712 56.850 56.100 0.063 0.000 0.968 195 R CB -0.232 30.106 30.300 0.063 0.000 0.861 195 R HN 0.205 nan 8.270 nan 0.000 0.440 196 G N 0.225 109.095 108.800 0.117 0.000 2.787 196 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.685 196 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.685 196 G C 0.195 175.076 174.900 -0.032 0.000 1.437 196 G CA 0.036 45.200 45.100 0.108 0.000 0.872 196 G HN 0.357 nan 8.290 nan 0.000 0.566 197 E N -0.113 120.001 120.200 -0.144 0.000 2.058 197 E HA -0.191 4.158 4.350 -0.003 0.000 0.194 197 E C 2.279 178.763 176.600 -0.194 0.000 0.997 197 E CA 1.395 57.515 56.400 -0.465 0.000 0.801 197 E CB -0.195 29.329 29.700 -0.293 0.000 0.746 197 E HN 0.533 nan 8.360 nan 0.000 0.450 198 N N 0.308 118.921 118.700 -0.145 0.000 2.094 198 N HA -0.149 4.589 4.740 -0.003 0.000 0.191 198 N C 0.735 175.894 175.510 -0.585 0.000 1.023 198 N CA 1.429 54.314 53.050 -0.275 0.000 0.857 198 N CB -0.039 38.352 38.487 -0.161 0.000 1.013 198 N HN 0.260 nan 8.380 nan 0.000 0.426 199 D N -0.338 119.873 120.400 -0.315 0.000 2.369 199 D HA 0.060 4.698 4.640 -0.003 0.000 0.211 199 D C -0.005 176.205 176.300 -0.150 0.000 1.077 199 D CA -0.068 53.780 54.000 -0.253 0.000 0.842 199 D CB 0.151 40.875 40.800 -0.128 0.000 0.947 199 D HN 0.100 nan 8.370 nan 0.000 0.509 200 C N 2.307 121.549 119.300 -0.096 0.000 2.388 200 C HA 0.258 4.716 4.460 -0.003 0.000 0.362 200 C C 1.964 176.988 174.990 0.056 0.000 1.266 200 C CA -0.671 58.357 59.018 0.016 0.000 2.028 200 C CB 0.154 27.939 27.740 0.075 0.000 2.440 200 C HN 0.348 nan 8.230 nan 0.000 0.547 201 R N 2.667 123.083 120.500 -0.140 0.000 2.313 201 R HA 0.143 4.481 4.340 -0.003 0.000 0.199 201 R C -0.685 175.327 176.300 -0.480 0.000 0.958 201 R CA 0.542 56.446 56.100 -0.326 0.000 1.047 201 R CB -0.114 29.862 30.300 -0.540 0.000 0.955 201 R HN 0.522 nan 8.270 nan 0.000 0.481 202 F N 0.534 120.541 119.950 0.095 0.000 2.594 202 F HA 0.586 5.112 4.527 -0.002 0.000 0.335 202 F C 0.359 176.195 175.800 0.060 0.000 1.058 202 F CA -1.755 56.284 58.000 0.066 0.000 0.981 202 F CB 1.015 40.058 39.000 0.072 0.000 1.289 202 F HN -0.082 nan 8.300 nan 0.000 0.490 203 A N -0.028 122.896 122.820 0.172 0.000 2.440 203 A HA 0.271 4.589 4.320 -0.003 0.000 0.251 203 A C -0.628 176.900 177.584 -0.093 0.000 1.089 203 A CA -0.168 51.792 52.037 -0.129 0.000 0.779 203 A CB -0.359 18.253 19.000 -0.646 0.000 1.022 203 A HN 0.854 nan 8.150 nan 0.000 0.492 204 H N 3.478 122.304 119.070 -0.407 0.000 2.486 204 H HA 0.238 4.792 4.556 -0.002 0.000 0.239 204 H C -2.315 172.737 175.328 -0.459 0.000 1.480 204 H CA -1.667 53.852 56.048 -0.882 0.000 1.324 204 H CB 0.585 29.790 29.762 -0.929 0.000 1.486 204 H HN 0.583 nan 8.280 nan 0.000 0.544 205 P HA 0.157 nan 4.420 nan 0.000 0.276 205 P C -0.023 177.383 177.300 0.177 0.000 1.252 205 P CA -0.535 62.554 63.100 -0.019 0.000 0.802 205 P CB 1.247 32.835 31.700 -0.187 0.000 1.035 206 A N 1.603 124.532 122.820 0.182 0.000 2.483 206 A HA 0.025 4.343 4.320 -0.003 0.000 0.238 206 A C 1.050 178.697 177.584 0.106 0.000 1.070 206 A CA 0.113 52.232 52.037 0.137 0.000 0.770 206 A CB -0.506 18.540 19.000 0.077 0.000 1.008 206 A HN 0.510 nan 8.150 nan 0.000 0.497 207 D N 0.886 121.335 120.400 0.082 0.000 2.263 207 D HA -0.116 4.522 4.640 -0.003 0.000 0.208 207 D C 2.164 178.482 176.300 0.029 0.000 0.971 207 D CA 1.872 55.898 54.000 0.044 0.000 0.867 207 D CB -0.153 40.657 40.800 0.017 0.000 0.929 207 D HN 0.645 nan 8.370 nan 0.000 0.492 208 S N -0.838 114.878 115.700 0.028 0.000 2.489 208 S HA -0.029 4.440 4.470 -0.003 0.000 0.228 208 S C 1.057 175.674 174.600 0.027 0.000 0.995 208 S CA 0.128 58.338 58.200 0.017 0.000 0.934 208 S CB -0.357 62.845 63.200 0.003 0.000 0.771 208 S HN -0.026 nan 8.310 nan 0.000 0.522 209 T N 3.831 118.413 114.554 0.047 0.000 2.814 209 T HA 0.385 4.733 4.350 -0.003 0.000 0.297 209 T C -0.259 174.477 174.700 0.060 0.000 0.956 209 T CA -0.307 61.837 62.100 0.073 0.000 1.123 209 T CB 0.664 69.597 68.868 0.109 0.000 0.902 209 T HN 0.315 nan 8.240 nan 0.000 0.528 210 M N 4.753 124.396 119.600 0.073 0.000 2.217 210 M HA 0.309 4.787 4.480 -0.003 0.000 0.352 210 M C -0.885 175.437 176.300 0.035 0.000 1.376 210 M CA 0.093 55.424 55.300 0.051 0.000 1.107 210 M CB -0.256 32.383 32.600 0.065 0.000 1.723 210 M HN 0.515 nan 8.290 nan 0.000 0.461 211 I N 4.430 125.007 120.570 0.012 0.000 2.336 211 I HA 0.184 4.352 4.170 -0.003 0.000 0.292 211 I C -0.103 176.010 176.117 -0.007 0.000 0.991 211 I CA -0.700 60.596 61.300 -0.007 0.000 1.227 211 I CB 1.185 39.173 38.000 -0.019 0.000 1.366 211 I HN 0.585 nan 8.210 nan 0.000 0.466 212 D N 5.061 125.454 120.400 -0.011 0.000 2.342 212 D HA -0.026 4.612 4.640 -0.003 0.000 0.260 212 D C 1.347 177.636 176.300 -0.019 0.000 1.278 212 D CA 0.019 54.013 54.000 -0.011 0.000 0.910 212 D CB 1.115 41.907 40.800 -0.013 0.000 1.079 212 D HN 0.696 nan 8.370 nan 0.000 0.496 213 T N 1.166 115.710 114.554 -0.016 0.000 3.035 213 T HA -0.083 4.265 4.350 -0.003 0.000 0.268 213 T C 1.275 175.961 174.700 -0.023 0.000 1.109 213 T CA 0.375 62.462 62.100 -0.022 0.000 1.119 213 T CB 0.054 68.911 68.868 -0.018 0.000 0.900 213 T HN 0.231 nan 8.240 nan 0.000 0.503 214 N N 2.664 121.353 118.700 -0.019 0.000 2.216 214 N HA -0.044 4.694 4.740 -0.003 0.000 0.183 214 N C 1.017 176.515 175.510 -0.021 0.000 1.017 214 N CA 1.643 54.682 53.050 -0.018 0.000 0.861 214 N CB -0.120 38.359 38.487 -0.013 0.000 0.986 214 N HN 0.804 nan 8.380 nan 0.000 0.428 215 D N -1.885 118.500 120.400 -0.024 0.000 2.540 215 D HA 0.080 4.718 4.640 -0.003 0.000 0.229 215 D C -0.305 175.971 176.300 -0.041 0.000 1.250 215 D CA -0.529 53.454 54.000 -0.028 0.000 0.817 215 D CB -0.748 40.040 40.800 -0.019 0.000 1.060 215 D HN -0.139 nan 8.370 nan 0.000 0.508 216 N N 0.445 119.119 118.700 -0.044 0.000 2.738 216 N HA -0.176 4.562 4.740 -0.003 0.000 0.249 216 N C -0.995 174.478 175.510 -0.062 0.000 1.047 216 N CA 1.361 54.375 53.050 -0.059 0.000 0.707 216 N CB -1.407 37.030 38.487 -0.083 0.000 0.937 216 N HN 0.602 nan 8.380 nan 0.000 0.545 217 T N -3.493 111.034 114.554 -0.046 0.000 2.942 217 T HA 0.791 5.139 4.350 -0.003 0.000 0.289 217 T C 0.344 175.014 174.700 -0.050 0.000 1.044 217 T CA -0.305 61.768 62.100 -0.045 0.000 1.023 217 T CB 2.126 70.980 68.868 -0.024 0.000 1.123 217 T HN 0.527 nan 8.240 nan 0.000 0.512 218 V N -1.630 118.245 119.914 -0.064 0.000 2.864 218 V HA 0.743 4.861 4.120 -0.003 0.000 0.314 218 V C -0.019 176.073 176.094 -0.003 0.000 1.073 218 V CA -0.952 61.322 62.300 -0.044 0.000 0.956 218 V CB 1.387 33.141 31.823 -0.114 0.000 1.023 218 V HN 1.024 nan 8.190 nan 0.000 0.435 219 T N 2.800 117.353 114.554 -0.003 0.000 2.814 219 T HA 0.426 4.774 4.350 -0.003 0.000 0.297 219 T C 0.073 174.780 174.700 0.012 0.000 0.956 219 T CA -0.037 62.001 62.100 -0.104 0.000 1.123 219 T CB 0.966 69.602 68.868 -0.387 0.000 0.902 219 T HN 0.655 nan 8.240 nan 0.000 0.528 220 V N 3.123 123.051 119.914 0.023 0.000 2.583 220 V HA 0.101 4.219 4.120 -0.003 0.000 0.287 220 V C 0.933 177.082 176.094 0.092 0.000 1.051 220 V CA -0.885 61.497 62.300 0.136 0.000 1.010 220 V CB 1.132 33.027 31.823 0.119 0.000 0.988 220 V HN 1.092 nan 8.190 nan 0.000 0.478 221 C N 7.718 127.159 119.300 0.237 0.000 2.610 221 C HA 0.151 4.609 4.460 -0.003 0.000 0.382 221 C C 1.766 176.861 174.990 0.174 0.000 1.287 221 C CA -0.577 58.623 59.018 0.303 0.000 1.640 221 C CB -1.018 26.958 27.740 0.393 0.000 2.335 221 C HN 0.877 nan 8.230 nan 0.000 0.577 222 M N 2.987 122.666 119.600 0.131 0.000 2.319 222 M HA -0.023 4.455 4.480 -0.003 0.000 0.265 222 M C 1.733 178.066 176.300 0.054 0.000 1.068 222 M CA 1.404 56.746 55.300 0.071 0.000 1.118 222 M CB -0.977 31.651 32.600 0.047 0.000 1.395 222 M HN 0.659 nan 8.290 nan 0.000 0.435 223 D N -0.337 120.112 120.400 0.080 0.000 2.123 223 D HA -0.205 4.433 4.640 -0.003 0.000 0.196 223 D C 1.894 178.190 176.300 -0.006 0.000 0.992 223 D CA 1.257 55.282 54.000 0.042 0.000 0.833 223 D CB -0.466 40.376 40.800 0.069 0.000 0.954 223 D HN 0.385 nan 8.370 nan 0.000 0.455 224 Y N 1.458 121.662 120.300 -0.160 0.000 2.181 224 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 224 Y C 2.111 177.890 175.900 -0.202 0.000 1.146 224 Y CA 1.004 58.916 58.100 -0.313 0.000 1.164 224 Y CB -0.167 37.897 38.460 -0.660 0.000 0.982 224 Y HN -0.113 nan 8.280 nan 0.000 0.515 225 I N 0.379 120.885 120.570 -0.106 0.000 2.315 225 I HA -0.285 3.884 4.170 -0.003 0.000 0.251 225 I C 1.607 177.616 176.117 -0.181 0.000 1.125 225 I CA 1.551 62.769 61.300 -0.136 0.000 1.392 225 I CB -1.057 36.919 38.000 -0.040 0.000 1.065 225 I HN 0.215 nan 8.210 nan 0.000 0.424 226 K N 0.457 120.766 120.400 -0.152 0.000 2.387 226 K HA 0.269 4.587 4.320 -0.003 0.000 0.198 226 K C 1.151 177.651 176.600 -0.167 0.000 1.022 226 K CA 0.525 56.733 56.287 -0.132 0.000 1.128 226 K CB -0.010 32.445 32.500 -0.075 0.000 0.853 226 K HN 0.372 nan 8.250 nan 0.000 0.523 227 G N 2.479 111.115 108.800 -0.272 0.000 2.198 227 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.260 227 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.260 227 G C 0.344 175.158 174.900 -0.144 0.000 1.025 227 G CA 0.142 45.085 45.100 -0.261 0.000 0.769 227 G HN 0.358 nan 8.290 nan 0.000 0.507 228 R N -1.063 119.374 120.500 -0.105 0.000 2.659 228 R HA 0.260 4.598 4.340 -0.003 0.000 0.418 228 R C 0.261 176.560 176.300 -0.001 0.000 1.076 228 R CA -0.006 56.069 56.100 -0.041 0.000 1.093 228 R CB 0.386 30.668 30.300 -0.030 0.000 1.400 228 R HN 0.376 nan 8.270 nan 0.000 0.583 229 C N 2.120 121.429 119.300 0.016 0.000 2.246 229 C HA 0.299 4.758 4.460 -0.003 0.000 0.329 229 C C 1.602 176.649 174.990 0.094 0.000 1.221 229 C CA -0.271 58.793 59.018 0.077 0.000 1.697 229 C CB 0.011 27.822 27.740 0.118 0.000 2.312 229 C HN 0.579 nan 8.230 nan 0.000 0.509 230 S N 4.426 120.168 115.700 0.071 0.000 2.578 230 S HA 0.263 4.732 4.470 -0.003 0.000 0.231 230 S C 0.353 174.988 174.600 0.057 0.000 0.994 230 S CA -0.419 57.817 58.200 0.060 0.000 0.956 230 S CB -0.208 63.013 63.200 0.035 0.000 0.870 230 S HN 0.842 nan 8.310 nan 0.000 0.494 231 R N 1.941 122.481 120.500 0.066 0.000 2.537 231 R HA 0.179 4.517 4.340 -0.003 0.000 0.280 231 R C 1.298 177.617 176.300 0.031 0.000 1.058 231 R CA 0.057 56.179 56.100 0.037 0.000 1.057 231 R CB 0.468 30.781 30.300 0.022 0.000 0.973 231 R HN 0.473 nan 8.270 nan 0.000 0.438 232 E N 2.170 122.376 120.200 0.011 0.000 2.106 232 E HA -0.145 4.204 4.350 -0.003 0.000 0.192 232 E C -0.212 176.379 176.600 -0.014 0.000 0.984 232 E CA 1.208 57.611 56.400 0.004 0.000 0.806 232 E CB 0.413 30.113 29.700 -0.000 0.000 0.750 232 E HN 0.195 nan 8.360 nan 0.000 0.458 233 K N 0.988 121.371 120.400 -0.029 0.000 2.626 233 K HA 0.189 4.507 4.320 -0.003 0.000 0.223 233 K C -1.298 175.255 176.600 -0.079 0.000 0.992 233 K CA -0.409 55.846 56.287 -0.054 0.000 1.024 233 K CB 0.912 33.386 32.500 -0.044 0.000 1.225 233 K HN 0.082 nan 8.250 nan 0.000 0.498 234 C N 2.563 121.797 119.300 -0.109 0.000 2.536 234 C HA 0.242 4.700 4.460 -0.003 0.000 0.396 234 C C 1.619 176.500 174.990 -0.181 0.000 1.279 234 C CA -0.196 58.741 59.018 -0.134 0.000 2.148 234 C CB -0.078 27.602 27.740 -0.100 0.000 2.584 234 C HN 0.767 nan 8.230 nan 0.000 0.579 235 K N 2.616 122.841 120.400 -0.290 0.000 2.366 235 K HA 0.027 4.345 4.320 -0.003 0.000 0.198 235 K C -0.387 176.157 176.600 -0.092 0.000 1.044 235 K CA 1.063 57.178 56.287 -0.287 0.000 0.973 235 K CB 0.072 32.266 32.500 -0.509 0.000 0.767 235 K HN 0.631 nan 8.250 nan 0.000 0.475 236 Y N -0.643 119.679 120.300 0.037 0.000 2.568 236 Y HA 0.273 4.822 4.550 -0.003 0.000 0.327 236 Y C -0.027 175.939 175.900 0.110 0.000 1.163 236 Y CA -2.695 55.461 58.100 0.094 0.000 1.219 236 Y CB 0.167 38.701 38.460 0.123 0.000 1.308 236 Y HN -0.193 nan 8.280 nan 0.000 0.503 237 F N 1.837 121.901 119.950 0.191 0.000 2.427 237 F HA 0.261 4.786 4.527 -0.003 0.000 0.352 237 F C 0.016 175.902 175.800 0.143 0.000 1.100 237 F CA -0.593 57.452 58.000 0.074 0.000 1.191 237 F CB 0.181 39.214 39.000 0.055 0.000 1.128 237 F HN 0.416 nan 8.300 nan 0.000 0.533 238 H N 6.892 125.463 119.070 -0.832 0.000 2.818 238 H HA 0.243 4.798 4.556 -0.002 0.000 0.269 238 H C -2.179 172.358 175.328 -1.317 0.000 1.277 238 H CA -2.187 53.169 56.048 -1.154 0.000 1.290 238 H CB 0.296 29.192 29.762 -1.443 0.000 1.479 238 H HN 0.359 nan 8.280 nan 0.000 0.507 239 P HA 0.075 nan 4.420 nan 0.000 0.276 239 P C -2.494 174.682 177.300 -0.207 0.000 1.235 239 P CA -1.573 61.131 63.100 -0.661 0.000 0.772 239 P CB 0.577 32.173 31.700 -0.174 0.000 0.871 240 P HA -0.020 nan 4.420 nan 0.000 0.270 240 P C 0.753 177.999 177.300 -0.090 0.000 1.227 240 P CA 0.016 63.081 63.100 -0.059 0.000 0.788 240 P CB 0.394 32.085 31.700 -0.015 0.000 0.926 241 A N 1.883 124.704 122.820 0.002 0.000 1.940 241 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 241 A C 1.975 179.551 177.584 -0.014 0.000 1.176 241 A CA 1.761 53.795 52.037 -0.006 0.000 0.631 241 A CB -1.770 17.242 19.000 0.019 0.000 0.814 241 A HN 0.810 nan 8.150 nan 0.000 0.446 242 H N -0.554 118.510 119.070 -0.010 0.000 2.521 242 H HA 0.053 4.607 4.556 -0.004 0.000 0.286 242 H C 1.462 176.781 175.328 -0.015 0.000 1.034 242 H CA 1.322 57.359 56.048 -0.020 0.000 1.278 242 H CB -0.473 29.270 29.762 -0.032 0.000 1.386 242 H HN 0.469 nan 8.280 nan 0.000 0.567 243 L N 0.498 121.445 121.223 -0.460 0.000 2.509 243 L HA 0.095 4.433 4.340 -0.003 0.000 0.222 243 L C 0.855 177.673 176.870 -0.088 0.000 1.123 243 L CA 0.152 54.841 54.840 -0.252 0.000 0.856 243 L CB 0.059 41.989 42.059 -0.216 0.000 0.985 243 L HN 0.221 nan 8.230 nan 0.000 0.456 244 Q N -0.307 119.451 119.800 -0.071 0.000 2.169 244 Q HA 0.564 4.903 4.340 -0.003 0.000 0.234 244 Q C 0.653 176.640 176.000 -0.021 0.000 0.980 244 Q CA -0.440 55.344 55.803 -0.032 0.000 0.941 244 Q CB 1.212 29.930 28.738 -0.034 0.000 1.199 244 Q HN 0.172 nan 8.270 nan 0.000 0.496 245 A N 0.000 122.810 122.820 -0.016 0.000 2.254 245 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 245 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 245 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486