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 3clx_1_D DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE R 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 254 T HA 0.000 nan 4.350 nan 0.000 0.228 254 T C 0.000 174.739 174.700 0.065 0.000 1.109 254 T CA 0.000 62.130 62.100 0.049 0.000 1.349 254 T CB 0.000 68.894 68.868 0.043 0.000 0.612 255 N N 1.065 119.822 118.700 0.095 0.000 2.776 255 N HA 0.554 5.294 4.740 -0.000 0.000 0.245 255 N C -0.615 174.986 175.510 0.153 0.000 1.121 255 N CA -0.636 52.503 53.050 0.148 0.000 0.852 255 N CB 0.152 38.773 38.487 0.223 0.000 1.142 255 N HN 0.677 nan 8.380 nan 0.000 0.514 256 L N 1.288 122.529 121.223 0.030 0.000 2.421 256 L HA 0.682 5.022 4.340 -0.000 0.000 0.263 256 L C -1.821 174.870 176.870 -0.298 0.000 1.122 256 L CA -2.024 52.780 54.840 -0.060 0.000 0.804 256 L CB 0.113 42.155 42.059 -0.028 0.000 1.150 256 L HN 0.224 nan 8.230 nan 0.000 0.457 257 P HA 0.122 nan 4.420 nan 0.000 0.269 257 P C -0.167 177.014 177.300 -0.198 0.000 1.209 257 P CA -0.170 62.620 63.100 -0.517 0.000 0.776 257 P CB 0.518 32.163 31.700 -0.092 0.000 0.876 258 R N 1.413 121.832 120.500 -0.134 0.000 2.310 258 R HA 0.079 4.418 4.340 -0.000 0.000 0.202 258 R C 0.285 176.593 176.300 0.013 0.000 0.933 258 R CA 0.376 56.454 56.100 -0.036 0.000 1.054 258 R CB -0.094 30.199 30.300 -0.013 0.000 0.985 258 R HN 0.384 nan 8.270 nan 0.000 0.489 259 N N -0.133 118.592 118.700 0.043 0.000 2.716 259 N HA 0.144 4.884 4.740 -0.000 0.000 0.245 259 N C -2.472 173.051 175.510 0.021 0.000 1.495 259 N CA -1.693 51.384 53.050 0.045 0.000 0.759 259 N CB 1.304 39.849 38.487 0.096 0.000 1.261 259 N HN -0.209 nan 8.380 nan 0.000 0.515 260 P HA -0.086 nan 4.420 nan 0.000 0.226 260 P C 1.140 178.379 177.300 -0.102 0.000 1.146 260 P CA 1.026 64.100 63.100 -0.043 0.000 0.773 260 P CB 0.286 31.961 31.700 -0.041 0.000 0.772 261 S N -2.090 113.538 115.700 -0.120 0.000 2.446 261 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 261 S C 1.495 175.953 174.600 -0.237 0.000 1.016 261 S CA 0.613 58.717 58.200 -0.161 0.000 0.943 261 S CB -0.665 62.448 63.200 -0.146 0.000 0.786 261 S HN -0.036 nan 8.310 nan 0.000 0.508 262 M N 1.600 121.022 119.600 -0.296 0.000 2.626 262 M HA 0.427 4.907 4.480 -0.000 0.000 0.262 262 M C 1.596 177.553 176.300 -0.571 0.000 1.256 262 M CA 0.031 55.092 55.300 -0.398 0.000 0.981 262 M CB -0.576 31.678 32.600 -0.577 0.000 1.492 262 M HN 0.547 nan 8.290 nan 0.000 0.474 263 A N -0.066 122.392 122.820 -0.602 0.000 2.014 263 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 263 A C 0.518 177.705 177.584 -0.662 0.000 1.163 263 A CA 0.894 52.365 52.037 -0.944 0.000 0.652 263 A CB -0.241 18.475 19.000 -0.474 0.000 0.808 263 A HN 0.328 nan 8.150 nan 0.000 0.449 264 D N -2.312 117.868 120.400 -0.368 0.000 2.256 264 D HA 0.345 4.985 4.640 -0.000 0.000 0.250 264 D C 0.624 176.857 176.300 -0.113 0.000 1.093 264 D CA -0.314 53.576 54.000 -0.183 0.000 0.882 264 D CB 0.609 41.338 40.800 -0.118 0.000 1.185 264 D HN 0.258 nan 8.370 nan 0.000 0.437 265 Y N 2.172 122.406 120.300 -0.110 0.000 2.207 265 Y HA -0.213 4.336 4.550 -0.002 0.000 0.287 265 Y C 1.884 177.779 175.900 -0.009 0.000 1.156 265 Y CA 1.747 59.825 58.100 -0.037 0.000 1.182 265 Y CB 0.198 38.663 38.460 0.010 0.000 0.979 265 Y HN 0.455 nan 8.280 nan 0.000 0.521 266 E N 0.016 120.174 120.200 -0.069 0.000 2.152 266 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 266 E C 2.246 178.781 176.600 -0.108 0.000 0.983 266 E CA 1.054 57.385 56.400 -0.115 0.000 0.818 266 E CB -0.410 29.284 29.700 -0.011 0.000 0.758 266 E HN 0.520 nan 8.360 nan 0.000 0.467 267 A N 0.576 123.325 122.820 -0.117 0.000 1.902 267 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 267 A C 2.107 179.633 177.584 -0.096 0.000 1.181 267 A CA 1.496 53.456 52.037 -0.128 0.000 0.623 267 A CB -0.321 18.571 19.000 -0.180 0.000 0.818 267 A HN 0.124 nan 8.150 nan 0.000 0.443 268 R N -0.445 119.989 120.500 -0.110 0.000 2.062 268 R HA -0.085 4.254 4.340 -0.000 0.000 0.229 268 R C 2.109 178.466 176.300 0.096 0.000 1.128 268 R CA 1.552 57.651 56.100 -0.001 0.000 0.960 268 R CB -0.716 29.627 30.300 0.073 0.000 0.855 268 R HN 0.734 nan 8.270 nan 0.000 0.432 269 I N -1.579 118.943 120.570 -0.080 0.000 2.423 269 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 269 I C 2.077 178.272 176.117 0.130 0.000 1.151 269 I CA 1.435 62.718 61.300 -0.028 0.000 1.421 269 I CB -0.632 37.172 38.000 -0.328 0.000 1.079 269 I HN -0.047 nan 8.210 nan 0.000 0.431 270 F N 2.805 122.735 119.950 -0.033 0.000 2.095 270 F HA -0.270 4.257 4.527 -0.001 0.000 0.298 270 F C 2.852 178.651 175.800 -0.000 0.000 1.104 270 F CA 2.678 60.666 58.000 -0.019 0.000 1.232 270 F CB -0.781 38.188 39.000 -0.053 0.000 0.987 270 F HN 0.319 nan 8.300 nan 0.000 0.475 271 T N -1.596 113.007 114.554 0.082 0.000 2.760 271 T HA -0.322 4.028 4.350 -0.000 0.000 0.269 271 T C 1.846 176.406 174.700 -0.234 0.000 1.047 271 T CA 1.889 63.929 62.100 -0.101 0.000 1.139 271 T CB -1.415 67.324 68.868 -0.214 0.000 0.855 271 T HN 0.300 nan 8.240 nan 0.000 0.471 272 F N 2.105 121.995 119.950 -0.100 0.000 2.325 272 F HA 0.256 4.782 4.527 -0.002 0.000 0.299 272 F C 2.609 178.425 175.800 0.027 0.000 1.090 272 F CA 0.311 58.271 58.000 -0.067 0.000 1.392 272 F CB -1.130 37.678 39.000 -0.320 0.000 1.053 272 F HN 0.440 nan 8.300 nan 0.000 0.521 273 G N 0.346 109.138 108.800 -0.013 0.000 2.713 273 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.368 273 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.368 273 G C 0.676 175.596 174.900 0.034 0.000 1.095 273 G CA 1.331 46.361 45.100 -0.117 0.000 0.935 273 G HN 0.273 nan 8.290 nan 0.000 0.696 274 T N 1.249 115.842 114.554 0.064 0.000 3.766 274 T HA 0.324 4.674 4.350 -0.000 0.000 0.327 274 T C -0.165 174.642 174.700 0.179 0.000 1.595 274 T CA -0.168 61.980 62.100 0.081 0.000 1.204 274 T CB 0.010 68.888 68.868 0.017 0.000 1.245 274 T HN 0.389 nan 8.240 nan 0.000 0.875 275 W N 4.685 126.011 121.300 0.042 0.000 2.387 275 W HA 0.295 4.955 4.660 0.000 0.000 0.310 275 W C 0.432 176.943 176.519 -0.013 0.000 1.181 275 W CA -1.089 56.322 57.345 0.110 0.000 1.333 275 W CB 0.380 29.955 29.460 0.192 0.000 1.286 275 W HN 0.619 nan 8.180 nan 0.000 0.455 276 I N 3.068 123.310 120.570 -0.547 0.000 3.883 276 I HA 0.160 4.330 4.170 -0.000 0.000 0.326 276 I C -0.390 175.302 176.117 -0.709 0.000 1.283 276 I CA -0.101 60.834 61.300 -0.607 0.000 1.161 276 I CB -0.405 37.189 38.000 -0.676 0.000 1.012 276 I HN 0.120 nan 8.210 nan 0.000 0.421 277 Y N 1.730 121.644 120.300 -0.644 0.000 2.301 277 Y HA 0.289 4.839 4.550 -0.001 0.000 0.325 277 Y C 1.799 177.658 175.900 -0.068 0.000 1.203 277 Y CA -0.411 57.440 58.100 -0.417 0.000 1.255 277 Y CB 1.161 39.233 38.460 -0.647 0.000 1.232 277 Y HN 0.068 nan 8.280 nan 0.000 0.501 278 S N -0.383 115.401 115.700 0.139 0.000 2.786 278 S HA 0.145 4.615 4.470 -0.000 0.000 0.223 278 S C -0.009 174.684 174.600 0.155 0.000 0.956 278 S CA -0.278 57.995 58.200 0.123 0.000 0.961 278 S CB -0.796 62.456 63.200 0.086 0.000 0.784 278 S HN 0.300 nan 8.310 nan 0.000 0.519 279 V N 2.979 123.023 119.914 0.217 0.000 2.398 279 V HA 0.279 4.399 4.120 -0.000 0.000 0.286 279 V C 0.392 176.547 176.094 0.103 0.000 1.026 279 V CA -1.135 61.236 62.300 0.119 0.000 0.868 279 V CB 1.430 33.246 31.823 -0.011 0.000 0.982 279 V HN 0.524 nan 8.190 nan 0.000 0.443 280 N N 4.278 122.967 118.700 -0.019 0.000 2.359 280 N HA -0.033 4.707 4.740 -0.000 0.000 0.261 280 N C 1.283 176.589 175.510 -0.339 0.000 1.267 280 N CA 0.158 53.149 53.050 -0.099 0.000 0.864 280 N CB 0.781 39.222 38.487 -0.076 0.000 1.063 280 N HN 0.833 nan 8.380 nan 0.000 0.474 281 K N 3.037 123.142 120.400 -0.492 0.000 2.167 281 K HA -0.096 4.224 4.320 -0.000 0.000 0.203 281 K C 0.923 177.028 176.600 -0.824 0.000 1.052 281 K CA 1.074 56.713 56.287 -1.080 0.000 0.956 281 K CB 0.062 31.822 32.500 -1.233 0.000 0.735 281 K HN 0.425 nan 8.250 nan 0.000 0.451 282 E N 1.550 121.518 120.200 -0.387 0.000 2.106 282 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 282 E C 2.159 178.725 176.600 -0.056 0.000 0.984 282 E CA 1.238 57.565 56.400 -0.122 0.000 0.806 282 E CB -0.049 29.659 29.700 0.012 0.000 0.750 282 E HN 0.367 nan 8.360 nan 0.000 0.458 283 Q N 0.089 119.812 119.800 -0.129 0.000 2.061 283 Q HA -0.160 4.179 4.340 -0.000 0.000 0.204 283 Q C 2.212 178.107 176.000 -0.175 0.000 0.984 283 Q CA 1.201 56.943 55.803 -0.102 0.000 0.846 283 Q CB -0.166 28.519 28.738 -0.088 0.000 0.902 283 Q HN 0.297 nan 8.270 nan 0.000 0.421 284 L N -0.165 120.862 121.223 -0.326 0.000 2.017 284 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 284 L C 2.520 179.348 176.870 -0.070 0.000 1.073 284 L CA 1.106 55.773 54.840 -0.289 0.000 0.745 284 L CB -0.624 41.077 42.059 -0.598 0.000 0.894 284 L HN 0.213 nan 8.230 nan 0.000 0.432 285 A N -0.073 122.660 122.820 -0.146 0.000 1.902 285 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 285 A C 2.417 180.197 177.584 0.327 0.000 1.181 285 A CA 1.842 53.941 52.037 0.103 0.000 0.623 285 A CB -0.554 18.392 19.000 -0.090 0.000 0.818 285 A HN 0.315 nan 8.150 nan 0.000 0.443 286 R N -0.602 120.092 120.500 0.322 0.000 2.148 286 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 286 R C 2.017 178.382 176.300 0.108 0.000 1.088 286 R CA 1.011 57.245 56.100 0.223 0.000 0.985 286 R CB -0.303 30.038 30.300 0.068 0.000 0.880 286 R HN 0.449 nan 8.270 nan 0.000 0.451 287 A N -0.620 122.043 122.820 -0.261 0.000 2.209 287 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 287 A C 1.435 178.736 177.584 -0.471 0.000 1.158 287 A CA 1.060 52.494 52.037 -1.005 0.000 0.742 287 A CB -0.288 18.247 19.000 -0.776 0.000 0.790 287 A HN 0.541 nan 8.150 nan 0.000 0.472 288 G N -2.817 105.980 108.800 -0.004 0.000 2.179 288 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.220 288 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.220 288 G C -0.039 174.852 174.900 -0.016 0.000 0.990 288 G CA 0.009 45.149 45.100 0.067 0.000 0.646 288 G HN 0.301 nan 8.290 nan 0.000 0.517 289 F N 0.709 120.737 119.950 0.131 0.000 2.377 289 F HA 0.747 5.273 4.527 -0.001 0.000 0.328 289 F C 0.588 176.547 175.800 0.266 0.000 1.094 289 F CA -0.769 57.282 58.000 0.085 0.000 1.093 289 F CB 0.939 39.918 39.000 -0.035 0.000 1.214 289 F HN 0.297 nan 8.300 nan 0.000 0.518 290 Y N -0.323 120.138 120.300 0.268 0.000 2.562 290 Y HA 0.843 5.393 4.550 0.001 0.000 0.345 290 Y C -0.773 174.932 175.900 -0.325 0.000 1.045 290 Y CA -2.162 55.890 58.100 -0.080 0.000 1.028 290 Y CB 0.477 38.891 38.460 -0.077 0.000 1.297 290 Y HN 0.763 nan 8.280 nan 0.000 0.463 291 A N 2.354 124.683 122.820 -0.819 0.000 2.332 291 A HA 0.578 4.898 4.320 -0.000 0.000 0.258 291 A C 0.008 177.511 177.584 -0.135 0.000 1.087 291 A CA -0.612 51.128 52.037 -0.496 0.000 0.802 291 A CB 0.224 18.881 19.000 -0.571 0.000 1.042 291 A HN 0.972 nan 8.150 nan 0.000 0.489 292 L N 0.718 121.910 121.223 -0.051 0.000 2.858 292 L HA 0.369 4.709 4.340 -0.000 0.000 0.251 292 L C 1.175 178.069 176.870 0.039 0.000 1.149 292 L CA 0.520 55.373 54.840 0.023 0.000 0.955 292 L CB 0.042 42.100 42.059 -0.001 0.000 1.289 292 L HN 1.135 nan 8.230 nan 0.000 0.542 293 G N 1.233 110.064 108.800 0.051 0.000 2.401 293 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.283 293 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.283 293 G C -0.174 174.756 174.900 0.050 0.000 1.117 293 G CA -0.250 44.887 45.100 0.063 0.000 1.051 293 G HN 0.283 nan 8.290 nan 0.000 0.510 294 E N -0.246 119.983 120.200 0.049 0.000 2.640 294 E HA 0.449 4.799 4.350 -0.000 0.000 0.360 294 E C 1.080 177.686 176.600 0.010 0.000 1.014 294 E CA 0.545 56.960 56.400 0.025 0.000 0.757 294 E CB 0.585 30.290 29.700 0.008 0.000 1.565 294 E HN 1.560 nan 8.360 nan 0.000 0.381 295 G N 4.342 113.161 108.800 0.031 0.000 2.698 295 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.337 295 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.337 295 G C 0.435 175.196 174.900 -0.231 0.000 1.286 295 G CA 1.099 46.212 45.100 0.021 0.000 1.000 295 G HN 0.617 nan 8.290 nan 0.000 0.547 296 D N 0.837 120.920 120.400 -0.529 0.000 2.463 296 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 296 D C 0.458 176.796 176.300 0.062 0.000 1.174 296 D CA -0.081 53.573 54.000 -0.577 0.000 0.829 296 D CB -0.127 40.029 40.800 -1.073 0.000 0.993 296 D HN 0.528 nan 8.370 nan 0.000 0.497 297 K N 0.849 121.261 120.400 0.020 0.000 2.363 297 K HA 0.268 4.587 4.320 -0.000 0.000 0.289 297 K C 0.349 176.969 176.600 0.033 0.000 1.063 297 K CA -0.303 56.001 56.287 0.028 0.000 0.967 297 K CB 1.275 33.760 32.500 -0.025 0.000 0.987 297 K HN 0.126 nan 8.250 nan 0.000 0.473 298 V N 0.036 119.971 119.914 0.036 0.000 3.193 298 V HA 0.621 4.741 4.120 -0.000 0.000 0.320 298 V C -0.450 175.552 176.094 -0.153 0.000 1.112 298 V CA -0.963 61.286 62.300 -0.085 0.000 1.026 298 V CB 1.714 33.511 31.823 -0.043 0.000 1.128 298 V HN 0.649 nan 8.190 nan 0.000 0.452 299 K N 0.245 120.488 120.400 -0.261 0.000 2.550 299 K HA 0.523 4.842 4.320 -0.000 0.000 0.252 299 K C -1.174 175.373 176.600 -0.088 0.000 0.943 299 K CA -0.376 55.783 56.287 -0.212 0.000 0.806 299 K CB 1.834 34.077 32.500 -0.429 0.000 1.289 299 K HN 1.165 nan 8.250 nan 0.000 0.435 300 C N 5.307 124.633 119.300 0.044 0.000 2.653 300 C HA 0.197 4.657 4.460 -0.000 0.000 0.421 300 C C 1.845 176.855 174.990 0.033 0.000 1.334 300 C CA -0.329 58.562 59.018 -0.211 0.000 1.885 300 C CB -0.941 26.614 27.740 -0.309 0.000 2.645 300 C HN 0.903 nan 8.230 nan 0.000 0.601 301 F N 3.298 123.315 119.950 0.112 0.000 2.407 301 F HA 0.052 4.580 4.527 0.003 0.000 0.299 301 F C 2.047 177.876 175.800 0.049 0.000 1.097 301 F CA 1.688 59.777 58.000 0.149 0.000 1.422 301 F CB -0.880 38.133 39.000 0.022 0.000 1.067 301 F HN 0.805 nan 8.300 nan 0.000 0.539 302 H N 0.927 119.520 119.070 -0.796 0.000 2.316 302 H HA -0.021 4.535 4.556 -0.001 0.000 0.314 302 H C 2.433 177.646 175.328 -0.191 0.000 1.057 302 H CA 2.061 57.787 56.048 -0.537 0.000 1.402 302 H CB -0.398 28.922 29.762 -0.736 0.000 1.443 302 H HN 0.417 nan 8.280 nan 0.000 0.559 303 C N -0.329 119.005 119.300 0.056 0.000 2.457 303 C HA 0.325 4.785 4.460 -0.000 0.000 0.278 303 C C 1.931 176.907 174.990 -0.024 0.000 1.309 303 C CA 0.721 59.773 59.018 0.057 0.000 1.735 303 C CB -0.605 27.167 27.740 0.053 0.000 1.992 303 C HN 0.819 nan 8.230 nan 0.000 0.493 304 G N 0.128 108.887 108.800 -0.069 0.000 2.141 304 G HA2 0.108 4.068 3.960 -0.000 0.000 0.231 304 G HA3 0.108 4.068 3.960 -0.000 0.000 0.231 304 G C 0.307 175.100 174.900 -0.178 0.000 0.984 304 G CA 0.137 45.199 45.100 -0.062 0.000 0.660 304 G HN 1.218 nan 8.290 nan 0.000 0.525 305 G N -0.069 108.483 108.800 -0.413 0.000 2.390 305 G HA2 0.677 4.637 3.960 -0.000 0.000 0.270 305 G HA3 0.677 4.637 3.960 -0.000 0.000 0.270 305 G C 0.448 175.098 174.900 -0.417 0.000 1.211 305 G CA 0.444 44.966 45.100 -0.964 0.000 0.842 305 G HN 1.206 nan 8.290 nan 0.000 0.519 306 G N 0.183 108.891 108.800 -0.154 0.000 2.416 306 G HA2 0.573 4.533 3.960 -0.000 0.000 0.329 306 G HA3 0.573 4.533 3.960 -0.000 0.000 0.329 306 G C -1.119 173.804 174.900 0.037 0.000 1.173 306 G CA -0.437 44.651 45.100 -0.019 0.000 0.929 306 G HN 0.493 nan 8.290 nan 0.000 0.475 307 L N 0.433 121.608 121.223 -0.080 0.000 2.301 307 L HA 0.842 5.181 4.340 -0.000 0.000 0.264 307 L C 0.400 177.108 176.870 -0.269 0.000 1.016 307 L CA -0.549 54.138 54.840 -0.254 0.000 0.821 307 L CB 2.403 44.229 42.059 -0.389 0.000 1.346 307 L HN 0.677 nan 8.230 nan 0.000 0.429 308 T N -1.367 112.908 114.554 -0.465 0.000 2.868 308 T HA 0.427 4.777 4.350 -0.000 0.000 0.306 308 T C -1.514 172.913 174.700 -0.456 0.000 1.224 308 T CA -0.812 61.085 62.100 -0.338 0.000 1.012 308 T CB 1.682 70.398 68.868 -0.253 0.000 1.221 308 T HN 0.490 nan 8.240 nan 0.000 0.499 309 D N -0.068 120.192 120.400 -0.233 0.000 2.737 309 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 309 D C -0.988 175.225 176.300 -0.145 0.000 1.157 309 D CA 0.650 54.563 54.000 -0.145 0.000 0.694 309 D CB -1.216 39.504 40.800 -0.134 0.000 1.021 309 D HN 0.537 nan 8.370 nan 0.000 0.420 310 W N 1.218 122.478 121.300 -0.066 0.000 2.264 310 W HA 0.117 4.777 4.660 0.001 0.000 0.331 310 W C 1.381 177.912 176.519 0.020 0.000 1.364 310 W CA -0.091 57.247 57.345 -0.011 0.000 1.253 310 W CB 0.544 30.013 29.460 0.015 0.000 1.215 310 W HN -0.221 nan 8.180 nan 0.000 0.561 311 K N 4.577 125.112 120.400 0.224 0.000 2.110 311 K HA 0.205 4.525 4.320 -0.000 0.000 0.263 311 K C -1.577 175.143 176.600 0.200 0.000 0.975 311 K CA -1.874 54.513 56.287 0.167 0.000 0.895 311 K CB 0.770 33.331 32.500 0.101 0.000 1.060 311 K HN 0.063 nan 8.250 nan 0.000 0.448 312 P HA -0.182 nan 4.420 nan 0.000 0.216 312 P C 0.835 178.216 177.300 0.136 0.000 1.150 312 P CA 1.469 64.653 63.100 0.140 0.000 0.843 312 P CB 0.238 31.997 31.700 0.099 0.000 0.787 313 S N -2.577 113.199 115.700 0.126 0.000 2.577 313 S HA 0.123 4.592 4.470 -0.000 0.000 0.219 313 S C 0.517 175.204 174.600 0.145 0.000 0.962 313 S CA -0.323 57.947 58.200 0.116 0.000 0.921 313 S CB -0.703 62.551 63.200 0.090 0.000 0.789 313 S HN 0.136 nan 8.310 nan 0.000 0.497 314 E N 2.115 122.434 120.200 0.199 0.000 2.354 314 E HA 0.226 4.576 4.350 -0.000 0.000 0.269 314 E C -0.894 175.878 176.600 0.286 0.000 1.036 314 E CA -0.335 56.216 56.400 0.251 0.000 0.876 314 E CB 0.470 30.361 29.700 0.320 0.000 1.009 314 E HN 0.158 nan 8.360 nan 0.000 0.416 315 D N 3.420 123.988 120.400 0.280 0.000 2.280 315 D HA 0.122 4.762 4.640 -0.000 0.000 0.243 315 D C -1.908 174.640 176.300 0.413 0.000 1.129 315 D CA -2.496 51.680 54.000 0.294 0.000 0.848 315 D CB 1.432 42.402 40.800 0.282 0.000 1.107 315 D HN 0.072 nan 8.370 nan 0.000 0.471 316 P HA -0.136 nan 4.420 nan 0.000 0.215 316 P C 1.171 178.783 177.300 0.521 0.000 1.163 316 P CA 1.458 64.774 63.100 0.360 0.000 0.894 316 P CB 0.031 31.733 31.700 0.003 0.000 0.791 317 W N 0.086 121.647 121.300 0.434 0.000 2.358 317 W HA -0.138 4.521 4.660 -0.001 0.000 0.303 317 W C 2.518 179.323 176.519 0.477 0.000 1.208 317 W CA 0.814 58.424 57.345 0.442 0.000 1.274 317 W CB -0.526 29.101 29.460 0.278 0.000 1.138 317 W HN 0.046 nan 8.180 nan 0.000 0.515 318 E N -0.276 120.299 120.200 0.625 0.000 2.058 318 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 318 E C 2.205 178.982 176.600 0.296 0.000 0.997 318 E CA 1.348 57.969 56.400 0.368 0.000 0.801 318 E CB -0.193 29.644 29.700 0.228 0.000 0.746 318 E HN 0.266 nan 8.360 nan 0.000 0.450 319 Q N -0.628 119.400 119.800 0.379 0.000 2.230 319 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 319 Q C 1.830 178.151 176.000 0.536 0.000 0.963 319 Q CA 1.068 57.072 55.803 0.334 0.000 0.866 319 Q CB -0.370 28.513 28.738 0.242 0.000 0.931 319 Q HN 0.564 nan 8.270 nan 0.000 0.452 320 H N 0.382 119.819 119.070 0.612 0.000 2.353 320 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 320 H C 1.905 177.541 175.328 0.513 0.000 1.090 320 H CA 1.131 57.597 56.048 0.696 0.000 1.327 320 H CB 0.405 30.561 29.762 0.655 0.000 1.383 320 H HN 0.312 nan 8.280 nan 0.000 0.508 321 A N 0.665 123.807 122.820 0.535 0.000 1.898 321 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 321 A C 2.192 179.861 177.584 0.140 0.000 1.183 321 A CA 1.180 53.411 52.037 0.323 0.000 0.622 321 A CB -0.355 18.802 19.000 0.261 0.000 0.824 321 A HN 0.334 nan 8.150 nan 0.000 0.444 322 K N -1.442 118.876 120.400 -0.137 0.000 2.044 322 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 322 K C 1.603 177.895 176.600 -0.514 0.000 1.049 322 K CA 2.111 58.014 56.287 -0.641 0.000 0.927 322 K CB -0.234 31.715 32.500 -0.919 0.000 0.713 322 K HN 0.732 nan 8.250 nan 0.000 0.443 323 W N -1.753 119.516 121.300 -0.052 0.000 2.842 323 W HA 0.140 4.799 4.660 -0.001 0.000 0.267 323 W C 0.012 176.171 176.519 -0.599 0.000 1.219 323 W CA -0.525 56.605 57.345 -0.357 0.000 1.458 323 W CB 0.559 29.689 29.460 -0.551 0.000 1.006 323 W HN -0.061 nan 8.180 nan 0.000 0.603 324 Y N 0.626 121.181 120.300 0.424 0.000 2.470 324 Y HA 0.282 4.832 4.550 0.000 0.000 0.352 324 Y C -1.757 174.291 175.900 0.247 0.000 0.967 324 Y CA -2.309 55.987 58.100 0.326 0.000 1.121 324 Y CB -0.007 38.671 38.460 0.363 0.000 1.149 324 Y HN -0.213 nan 8.280 nan 0.000 0.641 325 P HA -0.136 nan 4.420 nan 0.000 0.221 325 P C 1.525 178.902 177.300 0.130 0.000 1.145 325 P CA 1.497 64.714 63.100 0.196 0.000 0.795 325 P CB 0.307 32.067 31.700 0.100 0.000 0.775 326 G N -0.577 108.309 108.800 0.143 0.000 2.744 326 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.211 326 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.211 326 G C 0.434 175.385 174.900 0.086 0.000 1.143 326 G CA -0.171 44.990 45.100 0.102 0.000 0.788 326 G HN 0.398 nan 8.290 nan 0.000 0.534 327 C N 1.375 120.735 119.300 0.100 0.000 2.651 327 C HA 0.353 4.813 4.460 -0.000 0.000 0.410 327 C C 1.956 176.888 174.990 -0.097 0.000 1.372 327 C CA -0.518 58.512 59.018 0.019 0.000 1.707 327 C CB 0.028 27.770 27.740 0.003 0.000 2.501 327 C HN 0.447 nan 8.230 nan 0.000 0.598 328 K N 3.505 123.801 120.400 -0.174 0.000 2.211 328 K HA -0.092 4.227 4.320 -0.000 0.000 0.203 328 K C 1.417 177.821 176.600 -0.328 0.000 1.050 328 K CA 1.559 57.699 56.287 -0.245 0.000 0.945 328 K CB -0.380 31.999 32.500 -0.202 0.000 0.732 328 K HN 0.919 nan 8.250 nan 0.000 0.451 329 Y N 0.597 120.520 120.300 -0.629 0.000 2.133 329 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 329 Y C 1.872 177.676 175.900 -0.159 0.000 1.134 329 Y CA 1.274 59.153 58.100 -0.369 0.000 1.133 329 Y CB -0.542 37.686 38.460 -0.387 0.000 0.987 329 Y HN 0.003 nan 8.280 nan 0.000 0.502 330 L N 0.204 121.286 121.223 -0.235 0.000 1.997 330 L HA -0.257 4.083 4.340 -0.000 0.000 0.216 330 L C 2.320 179.024 176.870 -0.276 0.000 1.074 330 L CA 2.098 56.803 54.840 -0.226 0.000 0.763 330 L CB -1.340 40.606 42.059 -0.188 0.000 0.890 330 L HN 0.441 nan 8.230 nan 0.000 0.434 331 L N 0.190 121.298 121.223 -0.192 0.000 2.013 331 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 331 L C 2.616 179.372 176.870 -0.191 0.000 1.073 331 L CA 2.486 57.236 54.840 -0.151 0.000 0.753 331 L CB -0.932 41.069 42.059 -0.097 0.000 0.890 331 L HN 0.731 nan 8.230 nan 0.000 0.432 332 E N -2.447 117.627 120.200 -0.209 0.000 2.216 332 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 332 E C 1.852 178.291 176.600 -0.269 0.000 0.988 332 E CA 0.750 57.039 56.400 -0.185 0.000 0.834 332 E CB -0.337 29.296 29.700 -0.112 0.000 0.772 332 E HN 0.494 nan 8.360 nan 0.000 0.479 333 Q N 0.094 119.638 119.800 -0.428 0.000 2.212 333 Q HA 0.062 4.402 4.340 -0.000 0.000 0.199 333 Q C 1.353 176.962 176.000 -0.652 0.000 0.950 333 Q CA 0.944 56.417 55.803 -0.550 0.000 0.863 333 Q CB 0.434 28.724 28.738 -0.747 0.000 0.944 333 Q HN 0.221 nan 8.270 nan 0.000 0.465 334 K N -1.122 118.893 120.400 -0.641 0.000 2.464 334 K HA 0.276 4.595 4.320 -0.000 0.000 0.206 334 K C 0.534 176.920 176.600 -0.357 0.000 1.186 334 K CA 0.697 56.560 56.287 -0.706 0.000 0.990 334 K CB 1.339 33.158 32.500 -1.135 0.000 1.003 334 K HN 0.190 nan 8.250 nan 0.000 0.562 335 G N 2.223 110.886 108.800 -0.228 0.000 2.733 335 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.686 335 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.686 335 G C 0.371 175.255 174.900 -0.027 0.000 1.373 335 G CA 0.145 45.179 45.100 -0.110 0.000 0.838 335 G HN 0.104 nan 8.290 nan 0.000 0.588 336 Q N -0.025 119.766 119.800 -0.015 0.000 2.084 336 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 336 Q C 2.422 178.443 176.000 0.035 0.000 0.978 336 Q CA 2.596 58.405 55.803 0.011 0.000 0.844 336 Q CB -0.139 28.597 28.738 -0.003 0.000 0.898 336 Q HN 0.667 nan 8.270 nan 0.000 0.426 337 E N -0.843 119.375 120.200 0.030 0.000 2.160 337 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 337 E C 1.708 178.343 176.600 0.058 0.000 0.991 337 E CA 0.968 57.387 56.400 0.032 0.000 0.810 337 E CB -0.416 29.296 29.700 0.019 0.000 0.742 337 E HN 0.558 nan 8.360 nan 0.000 0.466 338 Y N 0.995 121.264 120.300 -0.051 0.000 2.242 338 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 338 Y C 2.105 177.996 175.900 -0.016 0.000 1.137 338 Y CA 1.240 59.309 58.100 -0.052 0.000 1.181 338 Y CB -0.148 38.250 38.460 -0.105 0.000 0.989 338 Y HN -0.074 nan 8.280 nan 0.000 0.527 339 I N 0.346 120.990 120.570 0.123 0.000 2.142 339 I HA -0.371 3.799 4.170 -0.000 0.000 0.240 339 I C 1.912 178.063 176.117 0.057 0.000 1.078 339 I CA 1.497 62.853 61.300 0.094 0.000 1.343 339 I CB -0.685 37.391 38.000 0.127 0.000 1.046 339 I HN 0.264 nan 8.210 nan 0.000 0.405 340 N N 1.301 120.022 118.700 0.035 0.000 2.060 340 N HA -0.266 4.474 4.740 -0.000 0.000 0.195 340 N C 1.616 177.121 175.510 -0.008 0.000 1.028 340 N CA 1.598 54.662 53.050 0.023 0.000 0.861 340 N CB -1.050 37.439 38.487 0.004 0.000 1.029 340 N HN 0.445 nan 8.380 nan 0.000 0.428 341 N N 1.137 119.792 118.700 -0.075 0.000 2.069 341 N HA -0.130 4.610 4.740 -0.000 0.000 0.191 341 N C 1.474 176.896 175.510 -0.147 0.000 1.031 341 N CA 0.959 53.941 53.050 -0.113 0.000 0.852 341 N CB -0.015 38.380 38.487 -0.154 0.000 1.018 341 N HN 0.076 nan 8.380 nan 0.000 0.423 342 I N 1.056 121.480 120.570 -0.244 0.000 2.163 342 I HA -0.218 3.951 4.170 -0.000 0.000 0.243 342 I C 1.966 177.938 176.117 -0.243 0.000 1.085 342 I CA 1.435 62.564 61.300 -0.284 0.000 1.347 342 I CB -1.744 36.023 38.000 -0.387 0.000 1.044 342 I HN 0.263 nan 8.210 nan 0.000 0.408 343 H N 0.187 119.192 119.070 -0.109 0.000 2.395 343 H HA -0.008 4.548 4.556 -0.000 0.000 0.299 343 H C 2.312 177.623 175.328 -0.028 0.000 1.070 343 H CA 0.992 57.003 56.048 -0.061 0.000 1.356 343 H CB -0.080 29.642 29.762 -0.067 0.000 1.401 343 H HN 0.175 nan 8.280 nan 0.000 0.524 344 L N -0.591 120.665 121.223 0.055 0.000 2.017 344 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 344 L C 2.410 179.271 176.870 -0.015 0.000 1.073 344 L CA 1.457 56.303 54.840 0.010 0.000 0.745 344 L CB -0.501 41.554 42.059 -0.008 0.000 0.894 344 L HN 0.254 nan 8.230 nan 0.000 0.432 345 T N -1.943 112.592 114.554 -0.032 0.000 2.720 345 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 345 T C 1.851 176.542 174.700 -0.015 0.000 1.037 345 T CA 1.508 63.587 62.100 -0.035 0.000 1.144 345 T CB -0.356 68.479 68.868 -0.055 0.000 0.864 345 T HN 0.459 nan 8.240 nan 0.000 0.444 346 H N 0.427 119.427 119.070 -0.117 0.000 2.326 346 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 346 H C 2.406 177.688 175.328 -0.076 0.000 1.081 346 H CA 1.542 57.517 56.048 -0.122 0.000 1.334 346 H CB -0.004 29.639 29.762 -0.198 0.000 1.385 346 H HN 0.261 nan 8.280 nan 0.000 0.504 347 S N 1.176 116.787 115.700 -0.147 0.000 2.370 347 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 347 S C 2.290 176.799 174.600 -0.151 0.000 1.033 347 S CA 1.000 59.095 58.200 -0.174 0.000 1.011 347 S CB -0.362 62.801 63.200 -0.062 0.000 0.852 347 S HN 0.393 nan 8.310 nan 0.000 0.457 348 L N 1.192 122.356 121.223 -0.098 0.000 2.141 348 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 348 L C 2.674 179.494 176.870 -0.082 0.000 1.094 348 L CA 1.425 56.221 54.840 -0.074 0.000 0.763 348 L CB -0.346 41.684 42.059 -0.048 0.000 0.908 348 L HN 0.376 nan 8.230 nan 0.000 0.437 349 E N 0.308 120.448 120.200 -0.101 0.000 2.028 349 E HA -0.234 4.116 4.350 -0.000 0.000 0.190 349 E C 1.809 178.343 176.600 -0.110 0.000 0.984 349 E CA 1.075 57.423 56.400 -0.086 0.000 0.800 349 E CB 0.063 29.727 29.700 -0.060 0.000 0.758 349 E HN 0.538 nan 8.360 nan 0.000 0.448 350 E N -0.144 119.939 120.200 -0.196 0.000 2.147 350 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 350 E C 2.168 178.703 176.600 -0.109 0.000 1.005 350 E CA 1.302 57.593 56.400 -0.182 0.000 0.810 350 E CB -0.218 29.312 29.700 -0.284 0.000 0.736 350 E HN 0.268 nan 8.360 nan 0.000 0.460 351 C N -0.226 119.014 119.300 -0.100 0.000 2.551 351 C HA 0.127 4.587 4.460 -0.000 0.000 0.277 351 C C 2.356 177.317 174.990 -0.048 0.000 1.349 351 C CA -0.090 58.888 59.018 -0.067 0.000 1.750 351 C CB -0.630 27.071 27.740 -0.064 0.000 2.058 351 C HN 0.328 nan 8.230 nan 0.000 0.518 352 L N 0.579 121.774 121.223 -0.047 0.000 2.168 352 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 352 L C 0.766 177.619 176.870 -0.028 0.000 1.078 352 L CA 0.723 55.543 54.840 -0.033 0.000 0.780 352 L CB -0.331 41.710 42.059 -0.030 0.000 0.939 352 L HN 0.010 nan 8.230 nan 0.000 0.451 353 V N 1.621 121.516 119.914 -0.032 0.000 2.370 353 V HA 0.223 4.343 4.120 -0.000 0.000 0.257 353 V C 0.131 176.210 176.094 -0.024 0.000 1.064 353 V CA -0.455 61.831 62.300 -0.024 0.000 0.975 353 V CB -0.286 31.524 31.823 -0.021 0.000 1.067 353 V HN 0.437 nan 8.190 nan 0.000 0.485 354 R N 0.000 120.489 120.500 -0.018 0.000 2.786 354 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 354 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 354 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 354 R HN 0.000 nan 8.270 nan 0.000 0.535