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 1m8v_1_B DATA FIRST_RESID 203 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 203 E HA 0.000 nan 4.350 nan 0.000 0.000 203 E C 0.000 176.595 176.600 -0.008 0.000 0.000 203 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 203 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 204 R N 1.471 121.965 120.500 -0.010 0.000 2.500 204 R HA 0.287 4.627 4.340 -0.001 0.000 0.275 204 R C -1.615 174.672 176.300 -0.021 0.000 1.051 204 R CA -1.685 54.407 56.100 -0.013 0.000 1.088 204 R CB 0.400 30.692 30.300 -0.012 0.000 1.063 204 R HN 0.101 nan 8.270 nan 0.000 0.511 205 P HA -0.250 nan 4.420 nan 0.000 0.219 205 P C 0.604 177.867 177.300 -0.061 0.000 1.158 205 P CA 1.604 64.683 63.100 -0.036 0.000 0.895 205 P CB 0.104 31.789 31.700 -0.026 0.000 0.792 206 L N -1.520 119.672 121.223 -0.051 0.000 2.395 206 L HA -0.077 4.263 4.340 -0.001 0.000 0.218 206 L C 1.818 178.659 176.870 -0.048 0.000 1.130 206 L CA 0.937 55.732 54.840 -0.074 0.000 0.826 206 L CB -0.684 41.370 42.059 -0.009 0.000 0.941 206 L HN 0.010 nan 8.230 nan 0.000 0.451 207 D N -0.074 120.313 120.400 -0.023 0.000 2.091 207 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 207 D C 2.344 178.648 176.300 0.007 0.000 0.980 207 D CA 1.069 55.074 54.000 0.009 0.000 0.831 207 D CB -0.057 40.745 40.800 0.003 0.000 0.987 207 D HN 0.082 nan 8.370 nan 0.000 0.460 208 V N 1.750 121.649 119.914 -0.026 0.000 2.343 208 V HA -0.223 3.897 4.120 -0.001 0.000 0.247 208 V C 2.571 178.620 176.094 -0.076 0.000 1.051 208 V CA 1.169 63.447 62.300 -0.037 0.000 1.036 208 V CB -0.375 31.426 31.823 -0.036 0.000 0.654 208 V HN 0.161 nan 8.190 nan 0.000 0.451 209 I N -0.406 120.079 120.570 -0.141 0.000 2.113 209 I HA -0.305 3.865 4.170 -0.001 0.000 0.238 209 I C 2.557 178.493 176.117 -0.301 0.000 1.070 209 I CA 2.280 63.421 61.300 -0.265 0.000 1.332 209 I CB -0.676 37.059 38.000 -0.442 0.000 1.044 209 I HN 0.386 nan 8.210 nan 0.000 0.402 210 H N 1.070 119.909 119.070 -0.385 0.000 2.390 210 H HA -0.212 4.343 4.556 -0.002 0.000 0.298 210 H C 2.310 177.628 175.328 -0.016 0.000 1.106 210 H CA 1.817 57.784 56.048 -0.134 0.000 1.297 210 H CB -0.057 29.725 29.762 0.033 0.000 1.375 210 H HN 0.088 nan 8.280 nan 0.000 0.509 211 R N -0.449 120.032 120.500 -0.030 0.000 2.193 211 R HA 0.011 4.350 4.340 -0.001 0.000 0.213 211 R C 1.424 177.681 176.300 -0.073 0.000 1.055 211 R CA 1.016 57.092 56.100 -0.040 0.000 0.995 211 R CB 0.164 30.472 30.300 0.013 0.000 0.893 211 R HN 0.244 nan 8.270 nan 0.000 0.459 212 S N 0.636 116.286 115.700 -0.084 0.000 2.607 212 S HA 0.109 4.579 4.470 -0.001 0.000 0.224 212 S C 0.509 175.074 174.600 -0.059 0.000 0.969 212 S CA -0.055 58.108 58.200 -0.063 0.000 0.927 212 S CB -0.018 63.145 63.200 -0.061 0.000 0.772 212 S HN 0.231 nan 8.310 nan 0.000 0.533 213 L N 2.623 123.792 121.223 -0.089 0.000 2.525 213 L HA -0.013 4.327 4.340 -0.001 0.000 0.278 213 L C 0.509 177.356 176.870 -0.040 0.000 1.218 213 L CA 0.307 55.112 54.840 -0.059 0.000 0.878 213 L CB 0.094 42.088 42.059 -0.109 0.000 1.127 213 L HN 0.250 nan 8.230 nan 0.000 0.492 214 D N 0.687 121.078 120.400 -0.015 0.000 3.028 214 D HA -0.168 4.471 4.640 -0.001 0.000 0.207 214 D C 0.049 176.346 176.300 -0.005 0.000 1.100 214 D CA 1.262 55.257 54.000 -0.008 0.000 0.995 214 D CB -0.557 40.235 40.800 -0.013 0.000 1.108 214 D HN 0.577 nan 8.370 nan 0.000 0.421 215 K N 0.232 120.628 120.400 -0.007 0.000 2.258 215 K HA 0.418 4.738 4.320 -0.001 0.000 0.236 215 K C -0.470 176.133 176.600 0.005 0.000 1.008 215 K CA -0.828 55.457 56.287 -0.003 0.000 0.869 215 K CB 1.179 33.673 32.500 -0.010 0.000 1.171 215 K HN -0.211 nan 8.250 nan 0.000 0.447 216 D N 1.540 121.946 120.400 0.010 0.000 2.304 216 D HA 0.262 4.902 4.640 -0.001 0.000 0.250 216 D C -0.607 175.704 176.300 0.019 0.000 1.107 216 D CA -0.153 53.858 54.000 0.019 0.000 0.885 216 D CB 1.275 42.087 40.800 0.021 0.000 1.192 216 D HN 0.298 nan 8.370 nan 0.000 0.436 217 V N -0.391 119.540 119.914 0.028 0.000 3.160 217 V HA 0.673 4.792 4.120 -0.001 0.000 0.310 217 V C -1.218 174.906 176.094 0.050 0.000 1.181 217 V CA -1.148 61.169 62.300 0.029 0.000 1.047 217 V CB 1.981 33.814 31.823 0.017 0.000 1.068 217 V HN 0.280 nan 8.190 nan 0.000 0.441 218 L N 2.118 123.372 121.223 0.051 0.000 2.313 218 L HA 0.792 5.131 4.340 -0.001 0.000 0.283 218 L C -0.605 176.316 176.870 0.086 0.000 1.013 218 L CA -0.257 54.627 54.840 0.073 0.000 0.816 218 L CB 1.750 43.843 42.059 0.056 0.000 1.236 218 L HN 0.630 nan 8.230 nan 0.000 0.419 219 V N 7.059 127.054 119.914 0.136 0.000 2.277 219 V HA 0.354 4.474 4.120 -0.001 0.000 0.269 219 V C 0.339 176.542 176.094 0.182 0.000 1.036 219 V CA -0.407 61.983 62.300 0.150 0.000 0.821 219 V CB 0.596 32.523 31.823 0.175 0.000 1.052 219 V HN 0.590 nan 8.190 nan 0.000 0.462 220 I N 5.910 126.551 120.570 0.118 0.000 2.347 220 I HA 0.215 4.384 4.170 -0.001 0.000 0.294 220 I C 0.125 176.300 176.117 0.096 0.000 1.090 220 I CA 0.127 61.487 61.300 0.100 0.000 1.314 220 I CB 0.355 38.388 38.000 0.056 0.000 1.423 220 I HN 0.368 nan 8.210 nan 0.000 0.503 221 L N 7.234 128.531 121.223 0.123 0.000 2.399 221 L HA 0.238 4.578 4.340 -0.001 0.000 0.266 221 L C 1.626 178.477 176.870 -0.031 0.000 1.114 221 L CA -0.620 54.266 54.840 0.076 0.000 0.804 221 L CB 1.030 43.177 42.059 0.146 0.000 1.146 221 L HN 0.639 nan 8.230 nan 0.000 0.451 222 K N 0.994 121.367 120.400 -0.044 0.000 2.365 222 K HA -0.125 4.195 4.320 -0.001 0.000 0.199 222 K C 1.493 178.010 176.600 -0.139 0.000 1.045 222 K CA 0.842 57.088 56.287 -0.068 0.000 0.962 222 K CB -0.017 32.459 32.500 -0.040 0.000 0.759 222 K HN 0.458 nan 8.250 nan 0.000 0.469 223 K N 0.606 120.862 120.400 -0.240 0.000 2.442 223 K HA -0.096 4.223 4.320 -0.001 0.000 0.198 223 K C 0.960 177.274 176.600 -0.477 0.000 1.042 223 K CA 1.113 57.164 56.287 -0.392 0.000 0.958 223 K CB 0.022 32.159 32.500 -0.604 0.000 0.766 223 K HN 0.488 nan 8.250 nan 0.000 0.474 224 G N 0.103 108.671 108.800 -0.387 0.000 2.697 224 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.200 224 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.200 224 G C 0.127 174.931 174.900 -0.161 0.000 1.106 224 G CA -0.031 44.920 45.100 -0.249 0.000 0.748 224 G HN 0.259 nan 8.290 nan 0.000 0.503 225 F N 2.524 122.457 119.950 -0.028 0.000 2.362 225 F HA 0.863 5.393 4.527 0.005 0.000 0.311 225 F C 0.292 176.051 175.800 -0.069 0.000 1.161 225 F CA -1.318 56.638 58.000 -0.074 0.000 1.085 225 F CB 0.371 39.290 39.000 -0.136 0.000 1.311 225 F HN 0.502 nan 8.300 nan 0.000 0.524 226 E N -0.267 120.071 120.200 0.230 0.000 2.392 226 E HA 0.604 4.954 4.350 -0.001 0.000 0.269 226 E C -2.081 174.499 176.600 -0.033 0.000 0.924 226 E CA -0.791 55.702 56.400 0.155 0.000 0.784 226 E CB 2.340 32.107 29.700 0.111 0.000 1.292 226 E HN 0.495 nan 8.360 nan 0.000 0.447 227 F N 0.289 120.312 119.950 0.123 0.000 2.508 227 F HA 0.527 5.051 4.527 -0.004 0.000 0.325 227 F C 0.266 176.106 175.800 0.066 0.000 1.090 227 F CA -0.822 57.229 58.000 0.085 0.000 0.945 227 F CB 2.338 41.381 39.000 0.071 0.000 1.156 227 F HN 0.262 nan 8.300 nan 0.000 0.463 228 R N 1.271 121.916 120.500 0.242 0.000 2.561 228 R HA 0.796 5.135 4.340 -0.001 0.000 0.297 228 R C -0.670 175.717 176.300 0.145 0.000 0.969 228 R CA -0.538 55.651 56.100 0.148 0.000 0.879 228 R CB 1.839 32.193 30.300 0.089 0.000 1.178 228 R HN 0.923 nan 8.270 nan 0.000 0.445 229 G N 2.028 110.892 108.800 0.106 0.000 2.428 229 G HA2 0.171 4.131 3.960 -0.001 0.000 0.304 229 G HA3 0.171 4.131 3.960 -0.001 0.000 0.304 229 G C -1.862 173.072 174.900 0.057 0.000 1.303 229 G CA -0.953 44.199 45.100 0.087 0.000 0.825 229 G HN 0.490 nan 8.290 nan 0.000 0.484 230 R N 0.050 120.577 120.500 0.045 0.000 2.207 230 R HA 0.533 4.873 4.340 -0.001 0.000 0.334 230 R C -0.503 175.813 176.300 0.027 0.000 1.013 230 R CA -0.670 55.448 56.100 0.030 0.000 0.858 230 R CB 0.813 31.128 30.300 0.025 0.000 1.094 230 R HN 0.422 nan 8.270 nan 0.000 0.457 231 L N 7.211 128.448 121.223 0.023 0.000 2.477 231 L HA 0.111 4.450 4.340 -0.001 0.000 0.272 231 L C 0.583 177.472 176.870 0.031 0.000 1.157 231 L CA 0.744 55.601 54.840 0.029 0.000 0.889 231 L CB 0.708 42.780 42.059 0.021 0.000 1.158 231 L HN 0.803 nan 8.230 nan 0.000 0.473 232 I N 1.394 121.987 120.570 0.039 0.000 4.338 232 I HA 0.651 4.821 4.170 -0.001 0.000 0.329 232 I C 0.516 176.657 176.117 0.039 0.000 1.378 232 I CA 0.013 61.331 61.300 0.030 0.000 1.170 232 I CB 0.291 38.300 38.000 0.014 0.000 1.206 232 I HN 0.594 nan 8.210 nan 0.000 0.432 233 G N 1.020 109.870 108.800 0.083 0.000 2.466 233 G HA2 0.537 4.497 3.960 -0.001 0.000 0.291 233 G HA3 0.537 4.497 3.960 -0.001 0.000 0.291 233 G C -1.785 173.221 174.900 0.175 0.000 1.460 233 G CA -0.234 44.904 45.100 0.064 0.000 0.791 233 G HN 0.395 nan 8.290 nan 0.000 0.505 234 Y N -1.285 119.022 120.300 0.012 0.000 2.925 234 Y HA 0.772 5.320 4.550 -0.003 0.000 0.349 234 Y C -1.570 174.346 175.900 0.025 0.000 1.342 234 Y CA -0.657 57.454 58.100 0.017 0.000 1.093 234 Y CB 0.933 39.406 38.460 0.021 0.000 1.571 234 Y HN 1.017 nan 8.280 nan 0.000 0.438 235 D N -0.461 120.048 120.400 0.182 0.000 2.665 235 D HA 0.259 4.899 4.640 -0.001 0.000 0.287 235 D C 0.570 176.946 176.300 0.127 0.000 1.266 235 D CA -0.332 53.704 54.000 0.059 0.000 0.830 235 D CB 0.408 41.224 40.800 0.026 0.000 1.356 235 D HN 0.960 nan 8.370 nan 0.000 0.437 236 I N -2.027 118.516 120.570 -0.045 0.000 2.399 236 I HA -0.231 3.939 4.170 -0.001 0.000 0.254 236 I C 1.032 177.048 176.117 -0.167 0.000 1.146 236 I CA 1.080 62.303 61.300 -0.128 0.000 1.412 236 I CB -0.705 37.144 38.000 -0.250 0.000 1.076 236 I HN 0.302 nan 8.210 nan 0.000 0.432 237 H N 1.802 120.904 119.070 0.055 0.000 2.555 237 H HA 0.263 4.818 4.556 -0.001 0.000 0.269 237 H C 1.338 176.693 175.328 0.044 0.000 0.988 237 H CA 0.421 56.492 56.048 0.038 0.000 1.178 237 H CB 0.355 30.131 29.762 0.024 0.000 1.373 237 H HN 0.386 nan 8.280 nan 0.000 0.588 238 L N 0.663 121.974 121.223 0.147 0.000 4.192 238 L HA -0.207 4.133 4.340 -0.001 0.000 0.403 238 L C -0.431 176.508 176.870 0.115 0.000 1.163 238 L CA 0.005 54.915 54.840 0.117 0.000 0.937 238 L CB -1.457 40.644 42.059 0.071 0.000 2.134 238 L HN 0.304 nan 8.230 nan 0.000 0.754 239 N N 0.909 119.694 118.700 0.142 0.000 2.530 239 N HA 0.529 5.268 4.740 -0.001 0.000 0.273 239 N C 0.092 175.662 175.510 0.100 0.000 1.173 239 N CA 0.187 53.291 53.050 0.091 0.000 0.967 239 N CB 1.806 40.344 38.487 0.085 0.000 1.109 239 N HN 0.208 nan 8.380 nan 0.000 0.453 240 V N -1.174 118.769 119.914 0.049 0.000 2.962 240 V HA 0.668 4.788 4.120 -0.001 0.000 0.313 240 V C -0.320 175.775 176.094 0.001 0.000 1.099 240 V CA -0.938 61.399 62.300 0.061 0.000 0.971 240 V CB 1.810 33.662 31.823 0.048 0.000 1.028 240 V HN 0.207 nan 8.190 nan 0.000 0.430 241 V N 4.380 124.306 119.914 0.021 0.000 2.417 241 V HA 0.602 4.721 4.120 -0.001 0.000 0.291 241 V C -0.198 175.890 176.094 -0.009 0.000 1.024 241 V CA -0.387 61.903 62.300 -0.017 0.000 0.861 241 V CB 1.263 33.081 31.823 -0.007 0.000 0.985 241 V HN 0.814 nan 8.190 nan 0.000 0.436 242 L N 3.651 124.853 121.223 -0.035 0.000 2.354 242 L HA 0.958 5.298 4.340 -0.001 0.000 0.269 242 L C 0.072 176.949 176.870 0.011 0.000 1.005 242 L CA -0.718 54.120 54.840 -0.004 0.000 0.819 242 L CB 2.063 44.123 42.059 0.002 0.000 1.311 242 L HN 0.716 nan 8.230 nan 0.000 0.423 243 A N 0.324 123.162 122.820 0.030 0.000 2.355 243 A HA 0.643 4.962 4.320 -0.001 0.000 0.324 243 A C -0.629 176.989 177.584 0.057 0.000 1.117 243 A CA -0.398 51.662 52.037 0.039 0.000 0.785 243 A CB 0.882 19.899 19.000 0.027 0.000 1.254 243 A HN 0.903 nan 8.150 nan 0.000 0.453 244 D N -0.794 119.646 120.400 0.066 0.000 2.689 244 D HA -0.074 4.565 4.640 -0.001 0.000 0.237 244 D C 0.260 176.616 176.300 0.094 0.000 1.148 244 D CA 1.368 55.408 54.000 0.067 0.000 0.656 244 D CB -1.376 39.450 40.800 0.044 0.000 1.050 244 D HN 1.018 nan 8.370 nan 0.000 0.426 245 A N 0.621 123.531 122.820 0.150 0.000 2.286 245 A HA 0.666 4.985 4.320 -0.001 0.000 0.286 245 A C 0.313 178.050 177.584 0.255 0.000 1.097 245 A CA -0.412 51.757 52.037 0.221 0.000 0.821 245 A CB 1.004 20.165 19.000 0.268 0.000 1.076 245 A HN 0.189 nan 8.150 nan 0.000 0.490 246 E N 1.127 121.477 120.200 0.250 0.000 2.263 246 E HA 0.314 4.664 4.350 -0.001 0.000 0.268 246 E C -1.065 175.589 176.600 0.090 0.000 0.884 246 E CA -0.437 56.041 56.400 0.131 0.000 0.766 246 E CB 2.024 31.745 29.700 0.036 0.000 1.196 246 E HN 0.718 nan 8.360 nan 0.000 0.416 247 M N 4.689 124.270 119.600 -0.031 0.000 2.184 247 M HA 0.314 4.794 4.480 -0.001 0.000 0.351 247 M C -1.316 174.791 176.300 -0.321 0.000 1.395 247 M CA 0.037 55.061 55.300 -0.459 0.000 1.117 247 M CB 0.249 32.524 32.600 -0.542 0.000 1.708 247 M HN 0.575 nan 8.290 nan 0.000 0.468 248 I N 4.835 125.227 120.570 -0.297 0.000 2.404 248 I HA 0.310 4.480 4.170 -0.001 0.000 0.293 248 I C -0.563 175.499 176.117 -0.091 0.000 0.992 248 I CA -0.544 60.671 61.300 -0.141 0.000 1.149 248 I CB 1.993 39.957 38.000 -0.060 0.000 1.315 248 I HN 0.676 nan 8.210 nan 0.000 0.446 249 Q N 5.617 125.385 119.800 -0.054 0.000 2.337 249 Q HA 0.213 4.553 4.340 -0.001 0.000 0.264 249 Q C -1.227 174.778 176.000 0.009 0.000 1.007 249 Q CA -0.393 55.418 55.803 0.013 0.000 0.727 249 Q CB 0.918 29.663 28.738 0.012 0.000 1.256 249 Q HN 0.618 nan 8.270 nan 0.000 0.467 250 D N 2.929 123.341 120.400 0.021 0.000 2.835 250 D HA -0.190 4.449 4.640 -0.001 0.000 0.230 250 D C 0.579 176.881 176.300 0.003 0.000 1.130 250 D CA 1.410 55.417 54.000 0.012 0.000 0.738 250 D CB -1.217 39.589 40.800 0.011 0.000 1.090 250 D HN 1.074 nan 8.370 nan 0.000 0.433 251 G N -0.023 108.777 108.800 0.001 0.000 2.159 251 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.256 251 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.256 251 G C -0.042 174.850 174.900 -0.013 0.000 0.977 251 G CA 0.539 45.637 45.100 -0.004 0.000 0.652 251 G HN 0.480 nan 8.290 nan 0.000 0.531 252 E N 0.195 120.383 120.200 -0.020 0.000 2.109 252 E HA 0.465 4.815 4.350 -0.001 0.000 0.278 252 E C 0.177 176.747 176.600 -0.051 0.000 0.954 252 E CA -0.802 55.580 56.400 -0.030 0.000 0.779 252 E CB 2.170 31.854 29.700 -0.027 0.000 1.093 252 E HN 0.073 nan 8.360 nan 0.000 0.401 253 V N 4.860 124.744 119.914 -0.050 0.000 2.359 253 V HA -0.063 4.056 4.120 -0.001 0.000 0.248 253 V C 1.188 177.230 176.094 -0.086 0.000 1.091 253 V CA 0.307 62.566 62.300 -0.069 0.000 1.103 253 V CB -0.170 31.622 31.823 -0.053 0.000 1.176 253 V HN 0.647 nan 8.190 nan 0.000 0.488 254 V N 1.849 121.695 119.914 -0.113 0.000 3.649 254 V HA 0.409 4.529 4.120 -0.001 0.000 0.275 254 V C 0.515 176.518 176.094 -0.151 0.000 1.281 254 V CA 0.523 62.753 62.300 -0.116 0.000 1.143 254 V CB -0.613 31.142 31.823 -0.114 0.000 0.892 254 V HN 0.711 nan 8.190 nan 0.000 0.441 255 K N -0.033 120.255 120.400 -0.187 0.000 2.639 255 K HA 0.594 4.913 4.320 -0.001 0.000 0.279 255 K C -1.291 175.093 176.600 -0.360 0.000 0.976 255 K CA -0.632 55.482 56.287 -0.289 0.000 0.861 255 K CB 2.113 34.427 32.500 -0.310 0.000 1.436 255 K HN 0.269 nan 8.250 nan 0.000 0.400 256 R N 1.879 122.063 120.500 -0.527 0.000 2.744 256 R HA 0.498 4.838 4.340 -0.001 0.000 0.279 256 R C -1.513 174.413 176.300 -0.623 0.000 0.977 256 R CA -0.896 54.962 56.100 -0.404 0.000 0.906 256 R CB 1.672 31.865 30.300 -0.179 0.000 1.197 256 R HN 0.470 nan 8.270 nan 0.000 0.463 257 Y N -1.245 119.083 120.300 0.047 0.000 2.457 257 Y HA 0.283 4.834 4.550 0.002 0.000 0.343 257 Y C 1.142 177.056 175.900 0.024 0.000 0.994 257 Y CA -0.880 57.242 58.100 0.037 0.000 1.031 257 Y CB 2.080 40.569 38.460 0.048 0.000 1.246 257 Y HN 0.831 nan 8.280 nan 0.000 0.449 258 G N 1.543 110.436 108.800 0.155 0.000 2.421 258 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.216 258 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.216 258 G C 0.062 175.014 174.900 0.087 0.000 1.171 258 G CA 0.762 45.916 45.100 0.090 0.000 0.775 258 G HN 0.428 nan 8.290 nan 0.000 0.543 259 K N -0.948 119.506 120.400 0.090 0.000 2.543 259 K HA 0.608 4.928 4.320 -0.001 0.000 0.255 259 K C -2.158 174.437 176.600 -0.008 0.000 0.934 259 K CA -0.781 55.528 56.287 0.037 0.000 0.810 259 K CB 2.092 34.602 32.500 0.016 0.000 1.315 259 K HN 0.070 nan 8.250 nan 0.000 0.433 260 I N 3.530 124.051 120.570 -0.081 0.000 2.656 260 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 260 I C -1.581 174.411 176.117 -0.209 0.000 1.144 260 I CA -0.944 60.226 61.300 -0.216 0.000 1.038 260 I CB 2.092 39.832 38.000 -0.433 0.000 1.244 260 I HN 0.346 nan 8.210 nan 0.000 0.420 261 V N 8.030 127.823 119.914 -0.202 0.000 2.347 261 V HA 0.438 4.557 4.120 -0.001 0.000 0.280 261 V C 0.037 176.013 176.094 -0.197 0.000 1.021 261 V CA -0.376 61.832 62.300 -0.153 0.000 0.847 261 V CB 1.352 33.118 31.823 -0.095 0.000 0.990 261 V HN 0.441 nan 8.190 nan 0.000 0.444 262 I N 4.969 125.424 120.570 -0.191 0.000 2.321 262 I HA 0.434 4.604 4.170 -0.001 0.000 0.291 262 I C 0.695 176.764 176.117 -0.080 0.000 0.998 262 I CA -0.488 60.699 61.300 -0.187 0.000 1.227 262 I CB 1.091 38.947 38.000 -0.239 0.000 1.368 262 I HN 0.495 nan 8.210 nan 0.000 0.466 263 R N 4.101 124.565 120.500 -0.059 0.000 2.446 263 R HA 0.046 4.386 4.340 -0.001 0.000 0.314 263 R C 1.390 177.689 176.300 -0.001 0.000 1.003 263 R CA 0.188 56.271 56.100 -0.027 0.000 1.018 263 R CB 0.691 30.974 30.300 -0.029 0.000 0.945 263 R HN 0.938 nan 8.270 nan 0.000 0.419 264 G N 3.120 111.934 108.800 0.023 0.000 2.537 264 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 264 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 264 G C 0.725 175.649 174.900 0.040 0.000 1.111 264 G CA 0.804 45.932 45.100 0.046 0.000 0.748 264 G HN 0.816 nan 8.290 nan 0.000 0.564 265 D N -0.051 120.364 120.400 0.025 0.000 2.340 265 D HA -0.003 4.637 4.640 -0.001 0.000 0.220 265 D C 1.268 177.578 176.300 0.017 0.000 1.039 265 D CA 0.028 54.040 54.000 0.020 0.000 0.866 265 D CB -0.291 40.514 40.800 0.008 0.000 0.913 265 D HN 0.215 nan 8.370 nan 0.000 0.523 266 N N 0.229 118.942 118.700 0.023 0.000 2.322 266 N HA 0.038 4.777 4.740 -0.001 0.000 0.181 266 N C 0.171 175.703 175.510 0.037 0.000 1.088 266 N CA -0.014 53.053 53.050 0.028 0.000 0.885 266 N CB 1.495 40.012 38.487 0.050 0.000 1.013 266 N HN 0.045 nan 8.380 nan 0.000 0.472 267 V N 2.919 122.858 119.914 0.040 0.000 2.572 267 V HA 0.010 4.130 4.120 -0.001 0.000 0.291 267 V C 1.402 177.514 176.094 0.031 0.000 1.039 267 V CA 0.063 62.390 62.300 0.046 0.000 1.055 267 V CB 1.675 33.523 31.823 0.043 0.000 0.969 267 V HN 0.167 nan 8.190 nan 0.000 0.482 268 L N 4.443 125.686 121.223 0.032 0.000 2.269 268 L HA 0.541 4.880 4.340 -0.001 0.000 0.200 268 L C 0.684 177.566 176.870 0.020 0.000 1.069 268 L CA 1.781 56.632 54.840 0.018 0.000 0.804 268 L CB 0.263 42.329 42.059 0.012 0.000 0.987 268 L HN 0.795 nan 8.230 nan 0.000 0.468 269 A N -0.825 122.012 122.820 0.029 0.000 2.586 269 A HA 0.626 4.946 4.320 -0.001 0.000 0.290 269 A C -1.460 176.142 177.584 0.031 0.000 1.086 269 A CA -0.482 51.569 52.037 0.023 0.000 0.665 269 A CB 1.112 20.122 19.000 0.018 0.000 1.279 269 A HN 0.029 nan 8.150 nan 0.000 0.423 270 I N 0.737 121.318 120.570 0.019 0.000 2.569 270 I HA 0.543 4.712 4.170 -0.001 0.000 0.290 270 I C -0.295 175.827 176.117 0.009 0.000 1.088 270 I CA -0.473 60.838 61.300 0.018 0.000 1.047 270 I CB 2.243 40.245 38.000 0.003 0.000 1.237 270 I HN 0.526 nan 8.210 nan 0.000 0.421 271 S N 6.797 122.507 115.700 0.016 0.000 2.532 271 S HA 0.652 5.122 4.470 -0.001 0.000 0.299 271 S C -2.769 171.837 174.600 0.009 0.000 1.105 271 S CA -1.471 56.735 58.200 0.010 0.000 1.018 271 S CB 1.845 65.054 63.200 0.015 0.000 1.021 271 S HN 0.210 nan 8.310 nan 0.000 0.483 272 P HA 0.296 nan 4.420 nan 0.000 0.286 272 P C -0.182 177.121 177.300 0.005 0.000 1.269 272 P CA -0.233 62.867 63.100 -0.001 0.000 0.787 272 P CB 0.837 32.532 31.700 -0.010 0.000 0.920 273 T N 0.000 114.559 114.554 0.009 0.000 0.000 273 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 273 T CA 0.000 62.106 62.100 0.010 0.000 0.000 273 T CB 0.000 68.876 68.868 0.014 0.000 0.000 273 T HN 0.000 nan 8.240 nan 0.000 0.000