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 2r5y_1_B DATA FIRST_RESID 205 DATA SEQUENCE RRNFSKQASE ILNEYFYSHP YPSEEAKEEL ARKCGITVSQ VSNWFGNKRI DATA SEQUENCE RYKKNIXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLS N 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 205 R HA 0.000 nan 4.340 nan 0.000 0.208 205 R C 0.000 176.291 176.300 -0.016 0.000 0.893 205 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 205 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 206 R N 1.539 122.038 120.500 -0.002 0.000 2.549 206 R HA 0.402 4.742 4.340 0.000 0.000 0.259 206 R C -0.015 176.259 176.300 -0.042 0.000 1.095 206 R CA -0.917 55.178 56.100 -0.009 0.000 1.148 206 R CB 0.456 30.767 30.300 0.019 0.000 1.181 206 R HN 0.466 nan 8.270 nan 0.000 0.571 207 N N -0.138 118.531 118.700 -0.052 0.000 2.476 207 N HA 0.269 5.009 4.740 0.000 0.000 0.275 207 N C -0.399 175.127 175.510 0.028 0.000 1.190 207 N CA -0.276 52.698 53.050 -0.128 0.000 0.977 207 N CB 0.325 38.754 38.487 -0.095 0.000 1.200 207 N HN 0.278 nan 8.380 nan 0.000 0.515 208 F N 0.116 120.078 119.950 0.019 0.000 2.545 208 F HA 0.029 4.556 4.527 -0.000 0.000 0.348 208 F C 1.697 177.493 175.800 -0.008 0.000 1.163 208 F CA -0.812 57.187 58.000 -0.002 0.000 1.331 208 F CB 0.377 39.366 39.000 -0.017 0.000 1.138 208 F HN 0.403 nan 8.300 nan 0.000 0.602 209 S N 1.611 117.421 115.700 0.183 0.000 2.587 209 S HA -0.003 4.467 4.470 0.000 0.000 0.260 209 S C 1.049 175.692 174.600 0.072 0.000 1.353 209 S CA -0.639 57.613 58.200 0.087 0.000 0.995 209 S CB 0.899 64.123 63.200 0.040 0.000 0.912 209 S HN 0.806 nan 8.310 nan 0.000 0.568 210 K N 0.015 120.443 120.400 0.047 0.000 2.148 210 K HA -0.146 4.174 4.320 0.000 0.000 0.204 210 K C 2.314 178.930 176.600 0.026 0.000 1.050 210 K CA 1.289 57.600 56.287 0.041 0.000 0.942 210 K CB -0.239 32.281 32.500 0.033 0.000 0.724 210 K HN 0.769 nan 8.250 nan 0.000 0.446 211 Q N -0.296 119.509 119.800 0.009 0.000 2.172 211 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 211 Q C 1.839 177.814 176.000 -0.041 0.000 0.964 211 Q CA 1.090 56.888 55.803 -0.009 0.000 0.855 211 Q CB -0.000 28.729 28.738 -0.014 0.000 0.918 211 Q HN 0.420 nan 8.270 nan 0.000 0.444 212 A N -0.052 122.733 122.820 -0.058 0.000 1.898 212 A HA -0.129 4.191 4.320 0.000 0.000 0.216 212 A C 2.233 179.707 177.584 -0.184 0.000 1.181 212 A CA 1.678 53.629 52.037 -0.144 0.000 0.620 212 A CB -0.470 18.424 19.000 -0.177 0.000 0.819 212 A HN 0.343 nan 8.150 nan 0.000 0.442 213 S N -0.408 115.252 115.700 -0.066 0.000 2.383 213 S HA -0.127 4.343 4.470 0.000 0.000 0.227 213 S C 1.828 176.403 174.600 -0.042 0.000 1.026 213 S CA 1.364 59.537 58.200 -0.044 0.000 0.981 213 S CB -0.247 63.015 63.200 0.103 0.000 0.818 213 S HN 0.696 nan 8.310 nan 0.000 0.472 214 E N 0.757 120.955 120.200 -0.004 0.000 2.077 214 E HA -0.080 4.270 4.350 0.000 0.000 0.193 214 E C 1.921 178.528 176.600 0.011 0.000 0.989 214 E CA 0.964 57.385 56.400 0.036 0.000 0.800 214 E CB -0.225 29.497 29.700 0.037 0.000 0.746 214 E HN 0.480 nan 8.360 nan 0.000 0.452 215 I N 0.902 121.438 120.570 -0.056 0.000 2.252 215 I HA -0.274 3.896 4.170 0.000 0.000 0.245 215 I C 2.294 178.348 176.117 -0.104 0.000 1.102 215 I CA 0.994 62.260 61.300 -0.058 0.000 1.385 215 I CB -0.182 37.761 38.000 -0.095 0.000 1.064 215 I HN 0.104 nan 8.210 nan 0.000 0.414 216 L N 0.204 121.211 121.223 -0.361 0.000 2.027 216 L HA -0.189 4.151 4.340 0.000 0.000 0.206 216 L C 2.120 178.761 176.870 -0.382 0.000 1.074 216 L CA 1.735 56.125 54.840 -0.750 0.000 0.745 216 L CB -0.784 40.105 42.059 -1.950 0.000 0.898 216 L HN 0.282 nan 8.230 nan 0.000 0.433 217 N N -0.449 118.180 118.700 -0.120 0.000 2.166 217 N HA -0.242 4.498 4.740 0.000 0.000 0.186 217 N C 1.839 177.551 175.510 0.336 0.000 1.019 217 N CA 1.126 54.302 53.050 0.209 0.000 0.856 217 N CB 0.017 38.707 38.487 0.339 0.000 0.993 217 N HN 0.374 nan 8.380 nan 0.000 0.426 218 E N 0.287 120.644 120.200 0.261 0.000 2.047 218 E HA -0.252 4.098 4.350 0.000 0.000 0.191 218 E C 1.826 178.604 176.600 0.297 0.000 0.987 218 E CA 0.881 57.446 56.400 0.274 0.000 0.799 218 E CB -0.164 29.642 29.700 0.177 0.000 0.752 218 E HN 0.455 nan 8.360 nan 0.000 0.449 219 Y N 0.128 120.533 120.300 0.175 0.000 2.114 219 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 219 Y C 2.055 178.152 175.900 0.329 0.000 1.143 219 Y CA 2.155 60.396 58.100 0.235 0.000 1.135 219 Y CB -0.544 38.022 38.460 0.177 0.000 0.980 219 Y HN 0.186 nan 8.280 nan 0.000 0.499 220 F N 0.023 120.217 119.950 0.406 0.000 2.043 220 F HA -0.382 4.146 4.527 0.000 0.000 0.297 220 F C 1.971 177.808 175.800 0.062 0.000 1.118 220 F CA 2.281 60.433 58.000 0.253 0.000 1.202 220 F CB -1.122 37.872 39.000 -0.011 0.000 0.965 220 F HN 0.160 nan 8.300 nan 0.000 0.482 221 Y N -0.690 119.757 120.300 0.244 0.000 2.352 221 Y HA -0.166 4.384 4.550 0.000 0.000 0.292 221 Y C 2.633 178.502 175.900 -0.052 0.000 1.136 221 Y CA 0.929 59.055 58.100 0.044 0.000 1.227 221 Y CB -0.564 38.000 38.460 0.173 0.000 0.991 221 Y HN 0.018 nan 8.280 nan 0.000 0.545 222 S N -1.506 114.268 115.700 0.125 0.000 2.453 222 S HA -0.061 4.409 4.470 0.000 0.000 0.231 222 S C 0.305 174.765 174.600 -0.233 0.000 1.005 222 S CA 0.727 58.906 58.200 -0.035 0.000 0.949 222 S CB -0.136 63.044 63.200 -0.034 0.000 0.774 222 S HN 0.438 nan 8.310 nan 0.000 0.510 223 H N 0.090 118.995 119.070 -0.276 0.000 3.766 223 H HA 0.396 4.952 4.556 0.000 0.000 0.238 223 H C -2.379 172.766 175.328 -0.306 0.000 1.565 223 H CA -0.876 54.998 56.048 -0.289 0.000 1.479 223 H CB 0.149 29.695 29.762 -0.361 0.000 0.719 223 H HN -0.112 nan 8.280 nan 0.000 0.717 224 P HA 0.179 nan 4.420 nan 0.000 0.424 224 P C -1.497 175.590 177.300 -0.355 0.000 1.312 224 P CA -0.097 62.890 63.100 -0.188 0.000 1.557 224 P CB 0.420 31.907 31.700 -0.355 0.000 2.243 225 Y N 1.766 122.068 120.300 0.004 0.000 2.837 225 Y HA 0.341 4.891 4.550 0.000 0.000 0.356 225 Y C -1.745 174.076 175.900 -0.131 0.000 1.035 225 Y CA -2.408 55.654 58.100 -0.063 0.000 1.165 225 Y CB 0.822 39.272 38.460 -0.017 0.000 1.147 225 Y HN 0.023 nan 8.280 nan 0.000 0.628 226 P HA 0.043 nan 4.420 nan 0.000 0.268 226 P C 0.265 177.463 177.300 -0.170 0.000 1.205 226 P CA 0.118 63.048 63.100 -0.283 0.000 0.771 226 P CB 1.404 32.650 31.700 -0.756 0.000 0.858 227 S N 1.165 116.807 115.700 -0.097 0.000 2.626 227 S HA 0.008 4.478 4.470 0.000 0.000 0.257 227 S C 1.339 175.887 174.600 -0.087 0.000 1.288 227 S CA -0.093 58.071 58.200 -0.060 0.000 0.980 227 S CB 0.503 63.685 63.200 -0.029 0.000 0.975 227 S HN 0.474 nan 8.310 nan 0.000 0.577 228 E N 0.431 120.598 120.200 -0.055 0.000 2.077 228 E HA -0.125 4.225 4.350 0.000 0.000 0.193 228 E C 1.947 178.509 176.600 -0.063 0.000 0.989 228 E CA 1.788 58.157 56.400 -0.053 0.000 0.800 228 E CB -0.408 29.273 29.700 -0.031 0.000 0.746 228 E HN 0.751 nan 8.360 nan 0.000 0.452 229 E N -0.461 119.708 120.200 -0.053 0.000 2.047 229 E HA -0.163 4.187 4.350 0.000 0.000 0.191 229 E C 1.998 178.552 176.600 -0.076 0.000 0.987 229 E CA 0.914 57.284 56.400 -0.050 0.000 0.799 229 E CB -0.191 29.491 29.700 -0.030 0.000 0.752 229 E HN 0.340 nan 8.360 nan 0.000 0.449 230 A N 1.680 124.440 122.820 -0.099 0.000 1.933 230 A HA -0.225 4.095 4.320 0.000 0.000 0.218 230 A C 1.956 179.392 177.584 -0.246 0.000 1.175 230 A CA 1.471 53.410 52.037 -0.164 0.000 0.628 230 A CB -0.297 18.589 19.000 -0.190 0.000 0.814 230 A HN 0.068 nan 8.150 nan 0.000 0.444 231 K N -0.478 119.789 120.400 -0.222 0.000 2.097 231 K HA -0.154 4.166 4.320 0.000 0.000 0.206 231 K C 1.952 178.474 176.600 -0.130 0.000 1.049 231 K CA 1.627 57.797 56.287 -0.196 0.000 0.933 231 K CB -0.164 32.251 32.500 -0.141 0.000 0.717 231 K HN 0.616 nan 8.250 nan 0.000 0.442 232 E N 0.594 120.733 120.200 -0.101 0.000 2.106 232 E HA -0.207 4.143 4.350 0.000 0.000 0.192 232 E C 1.944 178.495 176.600 -0.083 0.000 0.984 232 E CA 1.080 57.433 56.400 -0.077 0.000 0.806 232 E CB 0.091 29.757 29.700 -0.057 0.000 0.750 232 E HN 0.189 nan 8.360 nan 0.000 0.458 233 E N 1.001 121.148 120.200 -0.089 0.000 2.072 233 E HA -0.129 4.221 4.350 0.000 0.000 0.191 233 E C 1.856 178.397 176.600 -0.098 0.000 0.985 233 E CA 0.937 57.291 56.400 -0.077 0.000 0.801 233 E CB -0.210 29.455 29.700 -0.058 0.000 0.750 233 E HN 0.207 nan 8.360 nan 0.000 0.452 234 L N -0.068 121.068 121.223 -0.144 0.000 2.046 234 L HA -0.145 4.195 4.340 0.000 0.000 0.208 234 L C 2.501 179.276 176.870 -0.158 0.000 1.077 234 L CA 1.218 55.959 54.840 -0.164 0.000 0.747 234 L CB -0.569 41.361 42.059 -0.216 0.000 0.896 234 L HN 0.239 nan 8.230 nan 0.000 0.432 235 A N -0.180 122.556 122.820 -0.141 0.000 1.902 235 A HA -0.253 4.067 4.320 0.000 0.000 0.217 235 A C 2.424 179.932 177.584 -0.127 0.000 1.181 235 A CA 1.767 53.718 52.037 -0.143 0.000 0.623 235 A CB -0.577 18.359 19.000 -0.106 0.000 0.818 235 A HN 0.340 nan 8.150 nan 0.000 0.443 236 R N 0.043 120.485 120.500 -0.097 0.000 2.070 236 R HA -0.153 4.187 4.340 0.000 0.000 0.233 236 R C 2.075 178.326 176.300 -0.081 0.000 1.137 236 R CA 1.898 57.951 56.100 -0.077 0.000 0.945 236 R CB -0.262 30.003 30.300 -0.058 0.000 0.845 236 R HN 0.518 nan 8.270 nan 0.000 0.430 237 K N -0.411 119.938 120.400 -0.085 0.000 2.097 237 K HA -0.113 4.207 4.320 0.000 0.000 0.206 237 K C 2.090 178.628 176.600 -0.104 0.000 1.049 237 K CA 1.394 57.634 56.287 -0.079 0.000 0.933 237 K CB -0.048 32.412 32.500 -0.067 0.000 0.717 237 K HN 0.319 nan 8.250 nan 0.000 0.442 238 C N 0.097 119.306 119.300 -0.151 0.000 2.514 238 C HA 0.148 4.609 4.460 0.000 0.000 0.271 238 C C 1.364 176.238 174.990 -0.192 0.000 1.399 238 C CA 0.279 59.176 59.018 -0.201 0.000 1.765 238 C CB -0.803 26.749 27.740 -0.313 0.000 1.893 238 C HN 0.759 nan 8.230 nan 0.000 0.531 239 G N 1.770 110.477 108.800 -0.154 0.000 2.256 239 G HA2 -0.211 3.749 3.960 0.000 0.000 0.272 239 G HA3 -0.211 3.749 3.960 0.000 0.000 0.272 239 G C -0.187 174.619 174.900 -0.156 0.000 1.076 239 G CA 0.657 45.682 45.100 -0.125 0.000 0.882 239 G HN 0.765 nan 8.290 nan 0.000 0.497 240 I N -3.991 116.461 120.570 -0.197 0.000 3.516 240 I HA 0.913 5.083 4.170 0.000 0.000 0.307 240 I C 0.441 176.479 176.117 -0.132 0.000 1.157 240 I CA -0.738 60.436 61.300 -0.209 0.000 0.983 240 I CB 1.592 39.327 38.000 -0.442 0.000 1.351 240 I HN 0.261 nan 8.210 nan 0.000 0.484 241 T N -0.777 113.724 114.554 -0.089 0.000 2.918 241 T HA 0.280 4.630 4.350 0.000 0.000 0.283 241 T C 0.937 175.613 174.700 -0.039 0.000 1.001 241 T CA -0.065 62.009 62.100 -0.044 0.000 1.041 241 T CB 1.963 70.828 68.868 -0.005 0.000 1.028 241 T HN 0.784 nan 8.240 nan 0.000 0.511 242 V N 0.894 120.793 119.914 -0.025 0.000 2.490 242 V HA -0.097 4.023 4.120 0.000 0.000 0.250 242 V C 2.496 178.605 176.094 0.024 0.000 1.061 242 V CA 2.573 64.864 62.300 -0.015 0.000 1.064 242 V CB -0.915 30.895 31.823 -0.021 0.000 0.670 242 V HN 1.058 nan 8.190 nan 0.000 0.461 243 S N -0.412 115.307 115.700 0.032 0.000 2.368 243 S HA -0.284 4.187 4.470 0.000 0.000 0.225 243 S C 2.020 176.681 174.600 0.101 0.000 1.030 243 S CA 2.177 60.412 58.200 0.059 0.000 0.999 243 S CB -0.380 62.850 63.200 0.049 0.000 0.844 243 S HN 0.838 nan 8.310 nan 0.000 0.459 244 Q N -0.046 119.814 119.800 0.100 0.000 2.167 244 Q HA -0.026 4.315 4.340 0.000 0.000 0.202 244 Q C 2.244 178.375 176.000 0.218 0.000 0.970 244 Q CA 1.406 57.320 55.803 0.185 0.000 0.855 244 Q CB -0.175 28.665 28.738 0.170 0.000 0.911 244 Q HN 0.441 nan 8.270 nan 0.000 0.438 245 V N 0.142 120.131 119.914 0.126 0.000 2.307 245 V HA -0.263 3.857 4.120 0.000 0.000 0.245 245 V C 2.173 178.500 176.094 0.388 0.000 1.045 245 V CA 1.888 64.316 62.300 0.214 0.000 1.024 245 V CB -0.541 31.346 31.823 0.108 0.000 0.651 245 V HN 0.286 nan 8.190 nan 0.000 0.449 246 S N 0.495 116.340 115.700 0.241 0.000 2.353 246 S HA -0.228 4.243 4.470 0.000 0.000 0.222 246 S C 1.905 176.649 174.600 0.240 0.000 1.035 246 S CA 1.795 60.131 58.200 0.226 0.000 1.025 246 S CB -0.526 62.748 63.200 0.123 0.000 0.902 246 S HN 0.624 nan 8.310 nan 0.000 0.440 247 N N 0.219 119.038 118.700 0.200 0.000 2.061 247 N HA -0.153 4.587 4.740 0.000 0.000 0.193 247 N C 1.229 176.821 175.510 0.137 0.000 1.030 247 N CA 1.221 54.360 53.050 0.147 0.000 0.856 247 N CB -0.602 37.969 38.487 0.140 0.000 1.023 247 N HN 0.580 nan 8.380 nan 0.000 0.424 248 W N 0.833 122.184 121.300 0.084 0.000 2.335 248 W HA -0.129 4.531 4.660 0.000 0.000 0.311 248 W C 1.864 178.294 176.519 -0.148 0.000 1.213 248 W CA 1.330 58.664 57.345 -0.017 0.000 1.274 248 W CB -0.597 28.857 29.460 -0.010 0.000 1.148 248 W HN -0.030 nan 8.180 nan 0.000 0.498 249 F N 0.176 120.252 119.950 0.211 0.000 2.186 249 F HA 0.003 4.530 4.527 0.000 0.000 0.299 249 F C 2.615 178.327 175.800 -0.146 0.000 1.090 249 F CA 1.714 59.739 58.000 0.040 0.000 1.307 249 F CB -1.172 37.930 39.000 0.170 0.000 1.019 249 F HN -0.048 nan 8.300 nan 0.000 0.489 250 G N 0.029 108.882 108.800 0.089 0.000 2.459 250 G HA2 -0.325 3.636 3.960 0.000 0.000 0.217 250 G HA3 -0.325 3.636 3.960 0.000 0.000 0.217 250 G C 1.429 176.269 174.900 -0.101 0.000 1.183 250 G CA 1.372 46.484 45.100 0.019 0.000 0.776 250 G HN 0.374 nan 8.290 nan 0.000 0.552 251 N N 0.100 118.681 118.700 -0.198 0.000 2.120 251 N HA -0.102 4.638 4.740 0.000 0.000 0.188 251 N C 2.087 177.356 175.510 -0.401 0.000 1.024 251 N CA 1.258 54.145 53.050 -0.272 0.000 0.852 251 N CB -0.105 38.193 38.487 -0.314 0.000 1.003 251 N HN 0.208 nan 8.380 nan 0.000 0.424 252 K N 1.641 121.623 120.400 -0.697 0.000 2.002 252 K HA -0.019 4.301 4.320 0.000 0.000 0.209 252 K C 1.960 178.258 176.600 -0.503 0.000 1.048 252 K CA 1.148 56.878 56.287 -0.928 0.000 0.930 252 K CB -0.052 31.365 32.500 -1.805 0.000 0.714 252 K HN -0.013 nan 8.250 nan 0.000 0.438 253 R N -0.291 120.056 120.500 -0.254 0.000 2.083 253 R HA -0.138 4.203 4.340 0.000 0.000 0.237 253 R C 2.051 178.401 176.300 0.083 0.000 1.137 253 R CA 1.848 57.983 56.100 0.059 0.000 0.951 253 R CB -0.357 29.979 30.300 0.059 0.000 0.851 253 R HN 0.157 nan 8.270 nan 0.000 0.434 254 I N 0.329 120.904 120.570 0.007 0.000 2.193 254 I HA -0.183 3.988 4.170 0.000 0.000 0.240 254 I C 2.244 178.371 176.117 0.017 0.000 1.084 254 I CA 1.411 62.727 61.300 0.026 0.000 1.365 254 I CB -0.456 37.542 38.000 -0.004 0.000 1.064 254 I HN 0.038 nan 8.210 nan 0.000 0.410 255 R N -1.207 119.265 120.500 -0.046 0.000 2.152 255 R HA -0.218 4.122 4.340 0.000 0.000 0.232 255 R C 2.240 178.537 176.300 -0.004 0.000 1.117 255 R CA 1.378 57.445 56.100 -0.055 0.000 0.981 255 R CB -0.479 29.747 30.300 -0.124 0.000 0.870 255 R HN 0.389 nan 8.270 nan 0.000 0.451 256 Y N 2.179 122.441 120.300 -0.064 0.000 2.130 256 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 256 Y C 2.223 178.159 175.900 0.059 0.000 1.124 256 Y CA 1.757 59.872 58.100 0.025 0.000 1.118 256 Y CB -0.009 38.522 38.460 0.117 0.000 0.994 256 Y HN -0.100 nan 8.280 nan 0.000 0.497 257 K N -0.073 120.518 120.400 0.318 0.000 2.281 257 K HA -0.177 4.143 4.320 0.000 0.000 0.203 257 K C 1.892 178.524 176.600 0.053 0.000 1.046 257 K CA 1.451 57.858 56.287 0.201 0.000 0.938 257 K CB -0.229 32.391 32.500 0.201 0.000 0.737 257 K HN 0.150 nan 8.250 nan 0.000 0.458 258 K N 1.319 121.733 120.400 0.023 0.000 2.211 258 K HA -0.020 4.300 4.320 0.000 0.000 0.203 258 K C 0.880 177.452 176.600 -0.047 0.000 1.050 258 K CA 0.986 57.267 56.287 -0.010 0.000 0.945 258 K CB -0.084 32.407 32.500 -0.015 0.000 0.732 258 K HN 0.414 nan 8.250 nan 0.000 0.451 259 N N 0.328 118.968 118.700 -0.100 0.000 2.251 259 N HA 0.118 4.858 4.740 0.000 0.000 0.217 259 N C 0.353 175.774 175.510 -0.149 0.000 1.124 259 N CA -0.147 52.828 53.050 -0.124 0.000 0.843 259 N CB 0.679 39.077 38.487 -0.148 0.000 1.024 259 N HN 0.074 nan 8.380 nan 0.000 0.501 1224 S N 0.051 115.691 115.700 -0.099 0.000 2.515 1224 S HA 0.040 4.510 4.470 0.000 0.000 0.231 1224 S C 0.568 175.179 174.600 0.018 0.000 0.987 1224 S CA 1.014 59.193 58.200 -0.035 0.000 0.936 1224 S CB -0.028 63.152 63.200 -0.033 0.000 0.766 1224 S HN 0.564 nan 8.310 nan 0.000 0.528 1225 N N 0.000 118.718 118.700 0.030 0.000 1.763 1225 N HA 0.000 4.740 4.740 0.000 0.000 0.220 1225 N CA 0.000 53.147 53.050 0.161 0.000 0.885 1225 N CB 0.000 38.577 38.487 0.150 0.000 1.341 1225 N HN 0.000 nan 8.380 nan 0.000 0.667