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 1hvv_1_C DATA FIRST_RESID 190 DATA SEQUENCE QALSEIETRH SEIIKLENSI RELHDMFMDM AMLVESQGEM IDRIEYNVEH DATA SEQUENCE AVDYVERAVS DTKKAV 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 190 Q HA 0.000 nan 4.340 nan 0.000 0.214 190 Q C 0.000 176.002 176.000 0.003 0.000 1.003 190 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 190 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 191 A N 2.638 125.460 122.820 0.003 0.000 2.406 191 A HA 0.484 4.804 4.320 0.000 0.000 0.243 191 A C 0.345 177.933 177.584 0.006 0.000 1.082 191 A CA -0.212 51.828 52.037 0.003 0.000 0.786 191 A CB -0.130 18.872 19.000 0.003 0.000 1.029 191 A HN 0.362 nan 8.150 nan 0.000 0.495 192 L N 1.607 122.834 121.223 0.006 0.000 2.426 192 L HA 0.242 4.582 4.340 0.000 0.000 0.271 192 L C 1.194 178.071 176.870 0.012 0.000 1.169 192 L CA -0.272 54.574 54.840 0.011 0.000 0.836 192 L CB 0.808 42.874 42.059 0.010 0.000 1.112 192 L HN 0.952 nan 8.230 nan 0.000 0.465 193 S N 0.774 116.484 115.700 0.017 0.000 2.686 193 S HA 0.136 4.606 4.470 0.000 0.000 0.270 193 S C 0.783 175.393 174.600 0.018 0.000 1.194 193 S CA -0.667 57.542 58.200 0.015 0.000 0.990 193 S CB 1.514 64.724 63.200 0.015 0.000 1.029 193 S HN 0.700 nan 8.310 nan 0.000 0.560 194 E N -0.617 119.592 120.200 0.014 0.000 2.077 194 E HA -0.129 4.221 4.350 0.000 0.000 0.193 194 E C 1.705 178.317 176.600 0.021 0.000 0.989 194 E CA 0.875 57.283 56.400 0.015 0.000 0.800 194 E CB -0.158 29.547 29.700 0.010 0.000 0.746 194 E HN 0.642 nan 8.360 nan 0.000 0.452 195 I N 1.687 122.269 120.570 0.020 0.000 2.315 195 I HA -0.204 3.966 4.170 0.000 0.000 0.248 195 I C 1.763 177.912 176.117 0.054 0.000 1.117 195 I CA 1.466 62.779 61.300 0.022 0.000 1.404 195 I CB -0.093 37.911 38.000 0.006 0.000 1.071 195 I HN 0.066 nan 8.210 nan 0.000 0.419 196 E N -0.745 119.491 120.200 0.060 0.000 2.106 196 E HA -0.172 4.178 4.350 0.000 0.000 0.192 196 E C 1.997 178.645 176.600 0.080 0.000 0.984 196 E CA 1.662 58.118 56.400 0.093 0.000 0.806 196 E CB -0.150 29.586 29.700 0.060 0.000 0.750 196 E HN 0.470 nan 8.360 nan 0.000 0.458 197 T N 0.918 115.502 114.554 0.049 0.000 2.821 197 T HA -0.089 4.261 4.350 0.000 0.000 0.267 197 T C 1.755 176.483 174.700 0.046 0.000 1.046 197 T CA 0.663 62.783 62.100 0.035 0.000 1.139 197 T CB 0.003 68.884 68.868 0.022 0.000 0.871 197 T HN 0.035 nan 8.240 nan 0.000 0.454 198 R N 0.632 121.166 120.500 0.056 0.000 2.070 198 R HA -0.064 4.276 4.340 0.000 0.000 0.233 198 R C 2.232 178.596 176.300 0.106 0.000 1.137 198 R CA 1.502 57.637 56.100 0.059 0.000 0.945 198 R CB -1.180 29.145 30.300 0.042 0.000 0.845 198 R HN 0.642 nan 8.270 nan 0.000 0.430 199 H N -0.060 119.008 119.070 -0.002 0.000 2.319 199 H HA -0.128 4.428 4.556 0.000 0.000 0.297 199 H C 2.217 177.543 175.328 -0.003 0.000 1.097 199 H CA 1.678 57.725 56.048 -0.003 0.000 1.285 199 H CB 0.238 29.998 29.762 -0.003 0.000 1.368 199 H HN 0.138 nan 8.280 nan 0.000 0.495 200 S N -0.162 115.549 115.700 0.018 0.000 2.368 200 S HA -0.161 4.309 4.470 0.000 0.000 0.225 200 S C 1.856 176.441 174.600 -0.024 0.000 1.030 200 S CA 1.619 59.779 58.200 -0.066 0.000 0.999 200 S CB -0.133 63.042 63.200 -0.042 0.000 0.844 200 S HN 0.561 nan 8.310 nan 0.000 0.459 201 E N 0.099 120.306 120.200 0.012 0.000 2.077 201 E HA -0.128 4.222 4.350 0.000 0.000 0.193 201 E C 2.006 178.618 176.600 0.019 0.000 0.989 201 E CA 1.315 57.723 56.400 0.014 0.000 0.800 201 E CB -0.248 29.464 29.700 0.020 0.000 0.746 201 E HN 0.492 nan 8.360 nan 0.000 0.452 202 I N 1.068 121.663 120.570 0.043 0.000 2.315 202 I HA -0.185 3.985 4.170 0.000 0.000 0.248 202 I C 1.959 178.098 176.117 0.036 0.000 1.117 202 I CA 1.038 62.367 61.300 0.048 0.000 1.404 202 I CB 0.053 38.099 38.000 0.078 0.000 1.071 202 I HN 0.056 nan 8.210 nan 0.000 0.419 203 I N 0.110 120.693 120.570 0.021 0.000 2.315 203 I HA -0.246 3.924 4.170 0.000 0.000 0.248 203 I C 2.445 178.550 176.117 -0.019 0.000 1.117 203 I CA 0.943 62.234 61.300 -0.016 0.000 1.404 203 I CB -0.598 37.339 38.000 -0.105 0.000 1.071 203 I HN 0.147 nan 8.210 nan 0.000 0.419 204 K N 1.268 121.656 120.400 -0.019 0.000 2.057 204 K HA -0.196 4.124 4.320 0.000 0.000 0.207 204 K C 2.170 178.768 176.600 -0.004 0.000 1.049 204 K CA 1.607 57.886 56.287 -0.014 0.000 0.931 204 K CB -0.456 32.037 32.500 -0.012 0.000 0.714 204 K HN 0.182 nan 8.250 nan 0.000 0.440 205 L N 1.886 123.111 121.223 0.002 0.000 2.093 205 L HA -0.107 4.233 4.340 0.000 0.000 0.208 205 L C 2.384 179.256 176.870 0.003 0.000 1.085 205 L CA 1.932 56.775 54.840 0.004 0.000 0.755 205 L CB -0.536 41.527 42.059 0.008 0.000 0.904 205 L HN 0.299 nan 8.230 nan 0.000 0.435 206 E N -0.681 119.521 120.200 0.004 0.000 2.031 206 E HA -0.253 4.097 4.350 0.000 0.000 0.193 206 E C 1.801 178.400 176.600 -0.002 0.000 0.994 206 E CA 1.359 57.760 56.400 0.001 0.000 0.800 206 E CB -0.106 29.597 29.700 0.005 0.000 0.752 206 E HN 0.551 nan 8.360 nan 0.000 0.447 207 N N 0.593 119.291 118.700 -0.004 0.000 2.094 207 N HA -0.171 4.569 4.740 0.000 0.000 0.191 207 N C 1.907 177.420 175.510 0.004 0.000 1.023 207 N CA 1.435 54.483 53.050 -0.003 0.000 0.857 207 N CB -0.701 37.782 38.487 -0.007 0.000 1.013 207 N HN 0.103 nan 8.380 nan 0.000 0.426 208 S N 0.251 115.954 115.700 0.005 0.000 2.383 208 S HA 0.016 4.486 4.470 0.000 0.000 0.227 208 S C 1.830 176.438 174.600 0.013 0.000 1.026 208 S CA 0.446 58.652 58.200 0.010 0.000 0.981 208 S CB -0.024 63.181 63.200 0.008 0.000 0.818 208 S HN 0.113 nan 8.310 nan 0.000 0.472 209 I N 1.586 122.161 120.570 0.007 0.000 2.286 209 I HA -0.024 4.146 4.170 0.000 0.000 0.245 209 I C 2.635 178.758 176.117 0.010 0.000 1.104 209 I CA 1.112 62.414 61.300 0.004 0.000 1.397 209 I CB -1.237 36.760 38.000 -0.005 0.000 1.072 209 I HN 0.391 nan 8.210 nan 0.000 0.417 210 R N 1.309 121.814 120.500 0.008 0.000 2.096 210 R HA -0.168 4.172 4.340 0.000 0.000 0.235 210 R C 1.853 178.182 176.300 0.049 0.000 1.127 210 R CA 1.375 57.481 56.100 0.010 0.000 0.968 210 R CB -0.020 30.274 30.300 -0.010 0.000 0.861 210 R HN 0.376 nan 8.270 nan 0.000 0.440 211 E N 0.317 120.544 120.200 0.045 0.000 2.472 211 E HA -0.144 4.206 4.350 0.000 0.000 0.200 211 E C 1.429 178.080 176.600 0.086 0.000 1.046 211 E CA 0.084 56.523 56.400 0.065 0.000 0.871 211 E CB 0.089 29.814 29.700 0.041 0.000 0.806 211 E HN 0.164 nan 8.360 nan 0.000 0.533 212 L N 0.185 121.457 121.223 0.082 0.000 2.376 212 L HA -0.117 4.224 4.340 0.000 0.000 0.219 212 L C 1.939 178.890 176.870 0.135 0.000 1.133 212 L CA 1.508 56.401 54.840 0.088 0.000 0.816 212 L CB -0.533 41.561 42.059 0.058 0.000 0.933 212 L HN 0.176 nan 8.230 nan 0.000 0.449 213 H N -0.133 118.968 119.070 0.052 0.000 2.251 213 H HA -0.212 4.344 4.556 0.000 0.000 0.294 213 H C 1.770 177.168 175.328 0.117 0.000 1.078 213 H CA 2.486 58.581 56.048 0.078 0.000 1.246 213 H CB 0.001 29.785 29.762 0.038 0.000 1.358 213 H HN 0.336 nan 8.280 nan 0.000 0.488 214 D N -0.282 120.157 120.400 0.066 0.000 2.133 214 D HA -0.186 4.454 4.640 0.000 0.000 0.195 214 D C 2.247 178.527 176.300 -0.034 0.000 0.997 214 D CA 1.516 55.511 54.000 -0.009 0.000 0.840 214 D CB -0.448 40.388 40.800 0.059 0.000 0.947 214 D HN 0.384 nan 8.370 nan 0.000 0.452 215 M N -0.519 119.091 119.600 0.017 0.000 2.132 215 M HA -0.031 4.449 4.480 0.000 0.000 0.263 215 M C 1.826 178.126 176.300 0.001 0.000 1.065 215 M CA 1.038 56.345 55.300 0.012 0.000 1.122 215 M CB -0.548 32.075 32.600 0.037 0.000 1.365 215 M HN 0.030 nan 8.290 nan 0.000 0.411 216 F N -0.335 119.561 119.950 -0.090 0.000 2.134 216 F HA -0.205 4.322 4.527 0.000 0.000 0.299 216 F C 1.951 177.676 175.800 -0.126 0.000 1.097 216 F CA 1.596 59.542 58.000 -0.090 0.000 1.264 216 F CB -0.249 38.706 39.000 -0.075 0.000 1.001 216 F HN 0.164 nan 8.300 nan 0.000 0.479 217 M N 0.547 120.103 119.600 -0.074 0.000 2.229 217 M HA -0.163 4.317 4.480 0.000 0.000 0.264 217 M C 1.557 177.755 176.300 -0.170 0.000 1.063 217 M CA 1.459 56.667 55.300 -0.153 0.000 1.114 217 M CB -0.703 31.743 32.600 -0.258 0.000 1.387 217 M HN 0.024 nan 8.290 nan 0.000 0.420 218 D N -0.704 119.609 120.400 -0.145 0.000 2.097 218 D HA -0.176 4.464 4.640 0.000 0.000 0.197 218 D C 1.961 178.168 176.300 -0.154 0.000 0.984 218 D CA 1.421 55.352 54.000 -0.115 0.000 0.826 218 D CB -0.415 40.338 40.800 -0.078 0.000 0.973 218 D HN 0.420 nan 8.370 nan 0.000 0.460 219 M N 0.593 120.064 119.600 -0.215 0.000 2.086 219 M HA -0.148 4.332 4.480 0.000 0.000 0.261 219 M C 2.050 178.171 176.300 -0.297 0.000 1.067 219 M CA 1.846 56.998 55.300 -0.246 0.000 1.116 219 M CB 0.017 32.439 32.600 -0.296 0.000 1.348 219 M HN -0.016 nan 8.290 nan 0.000 0.407 220 A N 0.948 123.498 122.820 -0.450 0.000 1.908 220 A HA -0.207 4.114 4.320 0.000 0.000 0.218 220 A C 2.130 179.600 177.584 -0.188 0.000 1.181 220 A CA 2.157 53.968 52.037 -0.377 0.000 0.627 220 A CB -0.820 17.924 19.000 -0.427 0.000 0.818 220 A HN 0.695 nan 8.150 nan 0.000 0.445 221 M N -0.838 118.672 119.600 -0.151 0.000 2.117 221 M HA -0.121 4.359 4.480 0.000 0.000 0.262 221 M C 2.142 178.393 176.300 -0.083 0.000 1.065 221 M CA 1.362 56.607 55.300 -0.091 0.000 1.114 221 M CB -0.501 32.055 32.600 -0.073 0.000 1.361 221 M HN 0.398 nan 8.290 nan 0.000 0.408 222 L N -0.857 120.308 121.223 -0.097 0.000 2.056 222 L HA -0.164 4.176 4.340 0.000 0.000 0.207 222 L C 2.408 179.233 176.870 -0.075 0.000 1.078 222 L CA 0.776 55.569 54.840 -0.078 0.000 0.749 222 L CB -0.586 41.425 42.059 -0.079 0.000 0.901 222 L HN 0.102 nan 8.230 nan 0.000 0.433 223 V N -0.315 119.541 119.914 -0.096 0.000 2.358 223 V HA -0.259 3.861 4.120 0.000 0.000 0.246 223 V C 2.546 178.603 176.094 -0.063 0.000 1.047 223 V CA 1.757 64.008 62.300 -0.082 0.000 1.035 223 V CB -0.441 31.320 31.823 -0.103 0.000 0.658 223 V HN 0.481 nan 8.190 nan 0.000 0.452 224 E N -0.097 120.064 120.200 -0.066 0.000 2.072 224 E HA -0.213 4.137 4.350 0.000 0.000 0.191 224 E C 2.477 179.053 176.600 -0.040 0.000 0.985 224 E CA 1.517 57.888 56.400 -0.047 0.000 0.801 224 E CB -0.097 29.577 29.700 -0.043 0.000 0.750 224 E HN 0.525 nan 8.360 nan 0.000 0.452 225 S N 0.272 115.947 115.700 -0.042 0.000 2.382 225 S HA -0.224 4.246 4.470 0.000 0.000 0.228 225 S C 2.032 176.613 174.600 -0.032 0.000 1.027 225 S CA 1.779 59.958 58.200 -0.035 0.000 0.991 225 S CB -0.173 63.006 63.200 -0.035 0.000 0.823 225 S HN 0.338 nan 8.310 nan 0.000 0.469 226 Q N 0.141 119.920 119.800 -0.035 0.000 2.119 226 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 226 Q C 2.115 178.100 176.000 -0.026 0.000 0.972 226 Q CA 1.701 57.486 55.803 -0.029 0.000 0.847 226 Q CB -0.883 27.836 28.738 -0.032 0.000 0.903 226 Q HN 0.620 nan 8.270 nan 0.000 0.433 227 G N 0.324 109.107 108.800 -0.029 0.000 2.422 227 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 227 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 227 G C 1.042 175.927 174.900 -0.026 0.000 1.146 227 G CA 0.917 46.002 45.100 -0.025 0.000 0.769 227 G HN 0.474 nan 8.290 nan 0.000 0.547 228 E N -0.585 119.597 120.200 -0.029 0.000 2.152 228 E HA -0.082 4.268 4.350 0.000 0.000 0.192 228 E C 2.312 178.896 176.600 -0.026 0.000 0.983 228 E CA 0.941 57.321 56.400 -0.033 0.000 0.818 228 E CB -0.159 29.521 29.700 -0.035 0.000 0.758 228 E HN 0.430 nan 8.360 nan 0.000 0.467 229 M N 1.146 120.734 119.600 -0.020 0.000 2.067 229 M HA -0.135 4.345 4.480 0.000 0.000 0.260 229 M C 1.940 178.235 176.300 -0.009 0.000 1.069 229 M CA 1.584 56.877 55.300 -0.013 0.000 1.117 229 M CB -0.207 32.385 32.600 -0.013 0.000 1.334 229 M HN 0.030 nan 8.290 nan 0.000 0.407 230 I N 0.049 120.613 120.570 -0.011 0.000 2.208 230 I HA -0.294 3.876 4.170 0.000 0.000 0.245 230 I C 2.000 178.115 176.117 -0.004 0.000 1.097 230 I CA 1.838 63.133 61.300 -0.008 0.000 1.363 230 I CB -0.796 37.198 38.000 -0.010 0.000 1.051 230 I HN 0.371 nan 8.210 nan 0.000 0.413 231 D N 0.720 121.113 120.400 -0.011 0.000 2.178 231 D HA -0.144 4.496 4.640 0.000 0.000 0.202 231 D C 2.337 178.639 176.300 0.002 0.000 0.974 231 D CA 1.172 55.164 54.000 -0.014 0.000 0.841 231 D CB 0.102 40.879 40.800 -0.040 0.000 0.953 231 D HN 0.151 nan 8.370 nan 0.000 0.478 232 R N -0.317 120.186 120.500 0.005 0.000 2.090 232 R HA 0.053 4.393 4.340 0.000 0.000 0.228 232 R C 2.405 178.744 176.300 0.066 0.000 1.110 232 R CA 0.639 56.767 56.100 0.046 0.000 0.973 232 R CB -0.108 30.209 30.300 0.029 0.000 0.869 232 R HN 0.332 nan 8.270 nan 0.000 0.440 233 I N 0.643 121.230 120.570 0.029 0.000 2.252 233 I HA -0.246 3.924 4.170 0.000 0.000 0.245 233 I C 2.519 178.642 176.117 0.009 0.000 1.102 233 I CA 1.277 62.585 61.300 0.014 0.000 1.385 233 I CB -0.289 37.713 38.000 0.004 0.000 1.064 233 I HN 0.257 nan 8.210 nan 0.000 0.414 234 E N 0.444 120.656 120.200 0.020 0.000 2.110 234 E HA -0.279 4.071 4.350 0.000 0.000 0.193 234 E C 2.247 178.858 176.600 0.017 0.000 0.988 234 E CA 1.204 57.614 56.400 0.016 0.000 0.804 234 E CB -0.107 29.606 29.700 0.022 0.000 0.745 234 E HN 0.429 nan 8.360 nan 0.000 0.458 235 Y N 1.883 122.099 120.300 -0.140 0.000 2.181 235 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 235 Y C 1.916 177.561 175.900 -0.424 0.000 1.146 235 Y CA 1.819 59.759 58.100 -0.267 0.000 1.164 235 Y CB -0.292 38.032 38.460 -0.227 0.000 0.982 235 Y HN 0.101 nan 8.280 nan 0.000 0.515 236 N N -0.394 118.164 118.700 -0.236 0.000 2.142 236 N HA -0.148 4.592 4.740 0.000 0.000 0.186 236 N C 2.020 177.441 175.510 -0.149 0.000 1.023 236 N CA 1.565 54.480 53.050 -0.226 0.000 0.852 236 N CB -0.623 37.828 38.487 -0.061 0.000 0.998 236 N HN 0.279 nan 8.380 nan 0.000 0.424 237 V N 1.495 121.353 119.914 -0.095 0.000 2.427 237 V HA -0.177 3.943 4.120 0.000 0.000 0.248 237 V C 2.346 178.410 176.094 -0.051 0.000 1.051 237 V CA 1.426 63.696 62.300 -0.049 0.000 1.048 237 V CB -0.457 31.351 31.823 -0.026 0.000 0.666 237 V HN 0.356 nan 8.190 nan 0.000 0.456 238 E N -0.471 119.668 120.200 -0.102 0.000 2.085 238 E HA -0.259 4.091 4.350 0.000 0.000 0.194 238 E C 2.113 178.700 176.600 -0.022 0.000 0.994 238 E CA 1.704 58.058 56.400 -0.076 0.000 0.801 238 E CB -0.162 29.471 29.700 -0.111 0.000 0.743 238 E HN 0.784 nan 8.360 nan 0.000 0.453 239 H N -0.935 118.040 119.070 -0.159 0.000 2.357 239 H HA -0.037 4.519 4.556 0.000 0.000 0.301 239 H C 2.089 177.387 175.328 -0.049 0.000 1.082 239 H CA 0.575 56.534 56.048 -0.149 0.000 1.342 239 H CB 0.084 29.702 29.762 -0.240 0.000 1.389 239 H HN 0.267 nan 8.280 nan 0.000 0.511 240 A N 0.653 123.518 122.820 0.076 0.000 1.902 240 A HA -0.141 4.179 4.320 0.000 0.000 0.217 240 A C 2.582 180.229 177.584 0.105 0.000 1.181 240 A CA 1.451 53.522 52.037 0.058 0.000 0.623 240 A CB -0.817 18.188 19.000 0.010 0.000 0.818 240 A HN 0.209 nan 8.150 nan 0.000 0.443 241 V N 0.695 120.650 119.914 0.069 0.000 2.407 241 V HA -0.246 3.874 4.120 0.000 0.000 0.248 241 V C 2.125 178.263 176.094 0.074 0.000 1.055 241 V CA 2.325 64.662 62.300 0.062 0.000 1.049 241 V CB -0.754 31.092 31.823 0.037 0.000 0.662 241 V HN 0.520 nan 8.190 nan 0.000 0.455 242 D N -1.265 119.187 120.400 0.086 0.000 2.117 242 D HA -0.177 4.463 4.640 0.000 0.000 0.198 242 D C 1.902 178.252 176.300 0.083 0.000 0.982 242 D CA 1.396 55.439 54.000 0.072 0.000 0.828 242 D CB -0.272 40.570 40.800 0.071 0.000 0.967 242 D HN 0.568 nan 8.370 nan 0.000 0.464 243 Y N 1.818 122.111 120.300 -0.011 0.000 2.097 243 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 243 Y C 2.276 178.169 175.900 -0.012 0.000 1.152 243 Y CA 1.382 59.470 58.100 -0.019 0.000 1.136 243 Y CB -0.393 38.055 38.460 -0.020 0.000 0.975 243 Y HN -0.223 nan 8.280 nan 0.000 0.498 244 V N 0.641 120.646 119.914 0.152 0.000 2.407 244 V HA -0.302 3.818 4.120 0.000 0.000 0.248 244 V C 2.305 178.383 176.094 -0.027 0.000 1.055 244 V CA 2.258 64.587 62.300 0.049 0.000 1.049 244 V CB -0.725 31.157 31.823 0.098 0.000 0.662 244 V HN 0.497 nan 8.190 nan 0.000 0.455 245 E N 0.140 120.336 120.200 -0.007 0.000 2.153 245 E HA -0.263 4.087 4.350 0.000 0.000 0.194 245 E C 2.384 178.954 176.600 -0.050 0.000 0.988 245 E CA 1.326 57.715 56.400 -0.019 0.000 0.811 245 E CB -0.073 29.627 29.700 -0.001 0.000 0.746 245 E HN 0.508 nan 8.360 nan 0.000 0.466 246 R N -0.172 120.278 120.500 -0.084 0.000 2.062 246 R HA -0.052 4.288 4.340 0.000 0.000 0.229 246 R C 2.227 178.442 176.300 -0.141 0.000 1.128 246 R CA 1.235 57.269 56.100 -0.110 0.000 0.960 246 R CB -0.265 29.953 30.300 -0.137 0.000 0.855 246 R HN 0.196 nan 8.270 nan 0.000 0.432 247 A N 0.247 122.941 122.820 -0.209 0.000 1.902 247 A HA -0.107 4.213 4.320 0.000 0.000 0.217 247 A C 2.242 179.764 177.584 -0.103 0.000 1.181 247 A CA 1.600 53.522 52.037 -0.192 0.000 0.623 247 A CB -0.614 18.237 19.000 -0.248 0.000 0.818 247 A HN 0.228 nan 8.150 nan 0.000 0.443 248 V N -0.476 119.393 119.914 -0.075 0.000 2.343 248 V HA -0.206 3.914 4.120 0.000 0.000 0.247 248 V C 2.825 178.895 176.094 -0.041 0.000 1.051 248 V CA 2.341 64.615 62.300 -0.044 0.000 1.036 248 V CB -0.617 31.189 31.823 -0.027 0.000 0.654 248 V HN 0.666 nan 8.190 nan 0.000 0.451 249 S N -0.663 115.010 115.700 -0.045 0.000 2.383 249 S HA -0.197 4.273 4.470 0.000 0.000 0.227 249 S C 1.706 176.282 174.600 -0.040 0.000 1.026 249 S CA 1.654 59.832 58.200 -0.037 0.000 0.981 249 S CB -0.344 62.834 63.200 -0.035 0.000 0.818 249 S HN 0.641 nan 8.310 nan 0.000 0.472 250 D N 0.730 121.097 120.400 -0.055 0.000 2.103 250 D HA -0.018 4.622 4.640 0.000 0.000 0.199 250 D C 2.126 178.401 176.300 -0.042 0.000 0.978 250 D CA 1.466 55.434 54.000 -0.052 0.000 0.829 250 D CB -0.959 39.799 40.800 -0.071 0.000 0.981 250 D HN 0.353 nan 8.370 nan 0.000 0.464 251 T N 1.009 115.536 114.554 -0.044 0.000 2.665 251 T HA -0.163 4.187 4.350 0.000 0.000 0.268 251 T C 1.819 176.504 174.700 -0.025 0.000 1.035 251 T CA 1.250 63.330 62.100 -0.033 0.000 1.151 251 T CB -0.130 68.719 68.868 -0.032 0.000 0.862 251 T HN 0.169 nan 8.240 nan 0.000 0.438 252 K N 0.666 121.052 120.400 -0.024 0.000 2.152 252 K HA -0.098 4.222 4.320 0.000 0.000 0.206 252 K C 2.387 178.977 176.600 -0.017 0.000 1.048 252 K CA 0.878 57.154 56.287 -0.018 0.000 0.933 252 K CB 0.000 32.490 32.500 -0.017 0.000 0.721 252 K HN 0.181 nan 8.250 nan 0.000 0.447 253 K N 0.348 120.736 120.400 -0.020 0.000 2.057 253 K HA -0.094 4.226 4.320 0.000 0.000 0.207 253 K C 1.777 178.368 176.600 -0.016 0.000 1.049 253 K CA 1.233 57.510 56.287 -0.018 0.000 0.931 253 K CB -0.281 32.207 32.500 -0.021 0.000 0.714 253 K HN 0.110 nan 8.250 nan 0.000 0.440 254 A N 1.591 124.401 122.820 -0.017 0.000 2.265 254 A HA 0.144 4.464 4.320 0.000 0.000 0.213 254 A C 0.792 178.369 177.584 -0.012 0.000 1.255 254 A CA 0.017 52.045 52.037 -0.014 0.000 0.862 254 A CB -0.313 18.678 19.000 -0.016 0.000 0.852 254 A HN -0.024 nan 8.150 nan 0.000 0.484 255 V N 0.000 119.907 119.914 -0.011 0.000 2.409 255 V HA 0.000 4.120 4.120 0.000 0.000 0.244 255 V CA 0.000 62.294 62.300 -0.009 0.000 1.235 255 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 255 V HN 0.000 nan 8.190 nan 0.000 0.556