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 3cm2_1_J DATA FIRST_RESID 254 DATA SEQUENCE TNLPRNPSMA DYEARIFTFG TWIYSVNKEQ LARAGFYALG EGDKVKCFHC DATA SEQUENCE GGGLTDWKPS EDPWEQHAKW YPGCKYLLEQ KGQEYINNIH LTHSLEECLV DATA SEQUENCE RTT 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 0.000 174.731 174.700 0.051 0.000 1.109 254 T CA 0.000 62.127 62.100 0.044 0.000 1.349 254 T CB 0.000 68.896 68.868 0.047 0.000 0.612 255 N N 1.246 119.994 118.700 0.079 0.000 2.719 255 N HA 0.442 5.182 4.740 -0.000 0.000 0.243 255 N C -0.520 175.056 175.510 0.109 0.000 1.104 255 N CA -0.285 52.827 53.050 0.103 0.000 0.981 255 N CB 0.066 38.640 38.487 0.146 0.000 1.290 255 N HN 0.391 nan 8.380 nan 0.000 0.513 256 L N 2.667 123.896 121.223 0.010 0.000 2.380 256 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 256 L C -1.749 174.963 176.870 -0.263 0.000 1.138 256 L CA -1.881 52.927 54.840 -0.053 0.000 0.832 256 L CB 0.503 42.545 42.059 -0.028 0.000 1.124 256 L HN 0.212 nan 8.230 nan 0.000 0.454 257 P HA -0.014 nan 4.420 nan 0.000 0.261 257 P C 0.122 177.282 177.300 -0.233 0.000 1.183 257 P CA 0.110 62.903 63.100 -0.512 0.000 0.761 257 P CB 0.517 32.178 31.700 -0.065 0.000 0.785 258 R N 3.107 123.470 120.500 -0.229 0.000 2.115 258 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 258 R C 0.507 176.800 176.300 -0.012 0.000 1.111 258 R CA 1.219 57.266 56.100 -0.089 0.000 0.976 258 R CB -0.045 30.213 30.300 -0.069 0.000 0.870 258 R HN 0.370 nan 8.270 nan 0.000 0.445 259 N N -0.935 117.791 118.700 0.043 0.000 2.707 259 N HA 0.186 4.926 4.740 -0.000 0.000 0.249 259 N C -2.506 173.027 175.510 0.038 0.000 1.299 259 N CA -1.918 51.160 53.050 0.047 0.000 0.769 259 N CB 1.543 40.084 38.487 0.090 0.000 1.236 259 N HN -0.163 nan 8.380 nan 0.000 0.524 260 P HA -0.097 nan 4.420 nan 0.000 0.223 260 P C 1.282 178.520 177.300 -0.104 0.000 1.144 260 P CA 0.952 64.038 63.100 -0.023 0.000 0.783 260 P CB 0.290 31.976 31.700 -0.024 0.000 0.771 261 S N -1.459 114.160 115.700 -0.135 0.000 2.406 261 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 261 S C 1.543 175.974 174.600 -0.282 0.000 1.020 261 S CA 0.948 59.031 58.200 -0.195 0.000 0.965 261 S CB -0.830 62.250 63.200 -0.200 0.000 0.798 261 S HN -0.047 nan 8.310 nan 0.000 0.488 262 M N 1.305 120.704 119.600 -0.335 0.000 2.551 262 M HA 0.444 4.924 4.480 -0.000 0.000 0.252 262 M C 1.667 177.563 176.300 -0.673 0.000 1.219 262 M CA 0.025 55.053 55.300 -0.455 0.000 0.978 262 M CB -0.764 31.459 32.600 -0.630 0.000 1.533 262 M HN 0.546 nan 8.290 nan 0.000 0.474 263 A N -0.164 122.262 122.820 -0.655 0.000 2.119 263 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 263 A C 0.428 177.601 177.584 -0.685 0.000 1.152 263 A CA 0.796 52.238 52.037 -0.991 0.000 0.708 263 A CB -0.139 18.634 19.000 -0.378 0.000 0.805 263 A HN 0.287 nan 8.150 nan 0.000 0.460 264 D N -1.908 118.248 120.400 -0.407 0.000 2.198 264 D HA 0.322 4.962 4.640 -0.000 0.000 0.245 264 D C 0.561 176.778 176.300 -0.139 0.000 1.079 264 D CA -0.515 53.365 54.000 -0.199 0.000 0.854 264 D CB 0.876 41.602 40.800 -0.123 0.000 1.148 264 D HN 0.231 nan 8.370 nan 0.000 0.456 265 Y N 2.559 122.785 120.300 -0.123 0.000 2.114 265 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 265 Y C 2.034 177.927 175.900 -0.012 0.000 1.165 265 Y CA 2.231 60.304 58.100 -0.046 0.000 1.148 265 Y CB 0.085 38.549 38.460 0.007 0.000 0.972 265 Y HN 0.566 nan 8.280 nan 0.000 0.504 266 E N -0.160 120.007 120.200 -0.054 0.000 2.108 266 E HA -0.326 4.024 4.350 -0.000 0.000 0.203 266 E C 2.271 178.818 176.600 -0.089 0.000 1.022 266 E CA 1.711 58.062 56.400 -0.082 0.000 0.823 266 E CB -0.482 29.232 29.700 0.023 0.000 0.744 266 E HN 0.608 nan 8.360 nan 0.000 0.456 267 A N 0.464 123.212 122.820 -0.120 0.000 2.015 267 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 267 A C 2.040 179.547 177.584 -0.127 0.000 1.163 267 A CA 1.296 53.236 52.037 -0.160 0.000 0.646 267 A CB -0.293 18.561 19.000 -0.244 0.000 0.806 267 A HN 0.149 nan 8.150 nan 0.000 0.448 268 R N -0.648 119.767 120.500 -0.142 0.000 2.075 268 R HA -0.013 4.327 4.340 -0.000 0.000 0.226 268 R C 1.892 178.253 176.300 0.103 0.000 1.114 268 R CA 1.489 57.575 56.100 -0.023 0.000 0.972 268 R CB -0.486 29.837 30.300 0.038 0.000 0.869 268 R HN 0.627 nan 8.270 nan 0.000 0.437 269 I N -0.605 119.911 120.570 -0.090 0.000 2.394 269 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 269 I C 2.063 178.257 176.117 0.129 0.000 1.136 269 I CA 1.119 62.432 61.300 0.022 0.000 1.425 269 I CB -0.600 37.233 38.000 -0.279 0.000 1.079 269 I HN -0.027 nan 8.210 nan 0.000 0.425 270 F N 2.362 122.267 119.950 -0.076 0.000 2.085 270 F HA -0.401 4.126 4.527 -0.000 0.000 0.299 270 F C 2.880 178.657 175.800 -0.039 0.000 1.096 270 F CA 2.550 60.516 58.000 -0.057 0.000 1.227 270 F CB -0.319 38.626 39.000 -0.091 0.000 0.983 270 F HN 0.274 nan 8.300 nan 0.000 0.482 271 T N -2.351 112.328 114.554 0.208 0.000 3.007 271 T HA -0.213 4.137 4.350 -0.000 0.000 0.270 271 T C 1.181 175.788 174.700 -0.154 0.000 1.107 271 T CA 0.917 63.018 62.100 0.002 0.000 1.118 271 T CB -1.057 67.727 68.868 -0.140 0.000 0.889 271 T HN 0.236 nan 8.240 nan 0.000 0.506 272 F N 1.665 121.626 119.950 0.018 0.000 2.777 272 F HA 0.490 5.017 4.527 -0.000 0.000 0.291 272 F C 2.114 177.968 175.800 0.090 0.000 1.187 272 F CA -0.747 57.256 58.000 0.005 0.000 1.406 272 F CB -0.407 38.432 39.000 -0.267 0.000 0.982 272 F HN 0.233 nan 8.300 nan 0.000 0.509 273 G N 0.442 109.340 108.800 0.163 0.000 2.586 273 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 273 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 273 G C 1.395 176.374 174.900 0.133 0.000 1.216 273 G CA 1.428 46.576 45.100 0.080 0.000 0.786 273 G HN 0.333 nan 8.290 nan 0.000 0.583 274 T N -0.512 114.138 114.554 0.161 0.000 3.273 274 T HA 0.129 4.479 4.350 -0.000 0.000 0.254 274 T C 0.353 175.158 174.700 0.175 0.000 1.002 274 T CA -0.688 61.486 62.100 0.123 0.000 0.913 274 T CB -0.169 68.738 68.868 0.064 0.000 1.056 274 T HN 0.362 nan 8.240 nan 0.000 0.576 275 W N 3.207 124.557 121.300 0.085 0.000 2.505 275 W HA 0.148 4.808 4.660 -0.000 0.000 0.332 275 W C 0.052 176.589 176.519 0.031 0.000 1.434 275 W CA -0.470 56.956 57.345 0.136 0.000 1.320 275 W CB 0.149 29.752 29.460 0.237 0.000 1.363 275 W HN 0.408 nan 8.180 nan 0.000 0.565 276 I N 3.551 123.808 120.570 -0.522 0.000 4.050 276 I HA 0.250 4.420 4.170 -0.000 0.000 0.327 276 I C -0.926 174.766 176.117 -0.709 0.000 1.473 276 I CA -0.366 60.618 61.300 -0.527 0.000 1.124 276 I CB -0.766 36.943 38.000 -0.485 0.000 1.129 276 I HN 0.109 nan 8.210 nan 0.000 0.428 277 Y N 0.962 120.844 120.300 -0.697 0.000 2.453 277 Y HA 0.462 5.011 4.550 -0.000 0.000 0.326 277 Y C 2.063 177.888 175.900 -0.125 0.000 1.186 277 Y CA 0.021 57.867 58.100 -0.423 0.000 1.200 277 Y CB 1.448 39.580 38.460 -0.547 0.000 1.247 277 Y HN 0.108 nan 8.280 nan 0.000 0.482 278 S N -0.603 115.180 115.700 0.137 0.000 2.374 278 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 278 S C 0.611 175.301 174.600 0.149 0.000 1.037 278 S CA 0.732 59.005 58.200 0.121 0.000 1.024 278 S CB -0.878 62.391 63.200 0.114 0.000 0.861 278 S HN 0.331 nan 8.310 nan 0.000 0.456 279 V N 4.290 124.309 119.914 0.175 0.000 2.540 279 V HA 0.078 4.198 4.120 -0.000 0.000 0.297 279 V C 0.812 176.953 176.094 0.078 0.000 1.024 279 V CA -0.466 61.877 62.300 0.072 0.000 1.105 279 V CB -0.196 31.541 31.823 -0.144 0.000 0.938 279 V HN 0.546 nan 8.190 nan 0.000 0.482 280 N N 4.973 123.655 118.700 -0.031 0.000 2.447 280 N HA -0.013 4.727 4.740 -0.000 0.000 0.263 280 N C 1.290 176.610 175.510 -0.317 0.000 1.226 280 N CA 0.039 53.038 53.050 -0.085 0.000 0.906 280 N CB 0.847 39.299 38.487 -0.059 0.000 1.060 280 N HN 0.843 nan 8.380 nan 0.000 0.468 281 K N 3.055 123.200 120.400 -0.425 0.000 2.148 281 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 281 K C 1.071 177.230 176.600 -0.735 0.000 1.050 281 K CA 1.130 56.835 56.287 -0.971 0.000 0.942 281 K CB 0.041 31.991 32.500 -0.916 0.000 0.724 281 K HN 0.402 nan 8.250 nan 0.000 0.446 282 E N 1.317 121.323 120.200 -0.323 0.000 2.110 282 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 282 E C 2.154 178.696 176.600 -0.096 0.000 0.988 282 E CA 1.498 57.837 56.400 -0.101 0.000 0.804 282 E CB -0.001 29.701 29.700 0.002 0.000 0.745 282 E HN 0.406 nan 8.360 nan 0.000 0.458 283 Q N -0.220 119.479 119.800 -0.168 0.000 2.046 283 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 283 Q C 2.236 178.096 176.000 -0.232 0.000 0.975 283 Q CA 1.108 56.818 55.803 -0.154 0.000 0.836 283 Q CB -0.112 28.559 28.738 -0.112 0.000 0.896 283 Q HN 0.268 nan 8.270 nan 0.000 0.428 284 L N 0.059 121.062 121.223 -0.366 0.000 1.989 284 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 284 L C 2.512 179.348 176.870 -0.056 0.000 1.071 284 L CA 1.323 55.981 54.840 -0.304 0.000 0.749 284 L CB -0.656 40.968 42.059 -0.725 0.000 0.890 284 L HN 0.244 nan 8.230 nan 0.000 0.431 285 A N -0.256 122.453 122.820 -0.185 0.000 1.902 285 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 285 A C 2.346 180.069 177.584 0.232 0.000 1.181 285 A CA 1.884 53.978 52.037 0.096 0.000 0.623 285 A CB -0.518 18.481 19.000 -0.001 0.000 0.818 285 A HN 0.269 nan 8.150 nan 0.000 0.443 286 R N 0.113 120.721 120.500 0.179 0.000 2.096 286 R HA -0.006 4.334 4.340 -0.000 0.000 0.235 286 R C 1.860 178.129 176.300 -0.052 0.000 1.127 286 R CA 1.576 57.750 56.100 0.123 0.000 0.968 286 R CB -0.724 29.595 30.300 0.031 0.000 0.861 286 R HN 0.407 nan 8.270 nan 0.000 0.440 287 A N -1.116 121.428 122.820 -0.460 0.000 2.252 287 A HA 0.289 4.609 4.320 -0.000 0.000 0.207 287 A C 1.263 178.667 177.584 -0.299 0.000 1.194 287 A CA 0.722 52.066 52.037 -1.155 0.000 0.809 287 A CB -0.589 17.811 19.000 -1.001 0.000 0.814 287 A HN 0.519 nan 8.150 nan 0.000 0.482 288 G N -2.196 106.640 108.800 0.060 0.000 2.141 288 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 288 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 288 G C -0.076 174.820 174.900 -0.006 0.000 0.982 288 G CA 0.140 45.301 45.100 0.100 0.000 0.662 288 G HN 0.311 nan 8.290 nan 0.000 0.527 289 F N 0.068 120.122 119.950 0.174 0.000 2.380 289 F HA 0.771 5.298 4.527 -0.000 0.000 0.321 289 F C 0.615 176.581 175.800 0.277 0.000 1.103 289 F CA -0.651 57.417 58.000 0.113 0.000 1.067 289 F CB 0.957 39.974 39.000 0.029 0.000 1.265 289 F HN 0.301 nan 8.300 nan 0.000 0.517 290 Y N -0.722 119.753 120.300 0.292 0.000 2.544 290 Y HA 0.803 5.353 4.550 -0.000 0.000 0.342 290 Y C -0.847 174.874 175.900 -0.297 0.000 1.062 290 Y CA -2.247 55.836 58.100 -0.029 0.000 1.023 290 Y CB 0.387 38.815 38.460 -0.053 0.000 1.308 290 Y HN 0.774 nan 8.280 nan 0.000 0.457 291 A N 3.002 125.350 122.820 -0.787 0.000 2.386 291 A HA 0.482 4.802 4.320 -0.000 0.000 0.248 291 A C 0.285 177.799 177.584 -0.116 0.000 1.082 291 A CA -0.547 51.183 52.037 -0.513 0.000 0.789 291 A CB 0.252 18.841 19.000 -0.685 0.000 1.025 291 A HN 1.015 nan 8.150 nan 0.000 0.490 292 L N 0.917 122.123 121.223 -0.028 0.000 2.556 292 L HA 0.276 4.616 4.340 -0.000 0.000 0.226 292 L C 1.820 178.718 176.870 0.047 0.000 1.089 292 L CA 0.889 55.746 54.840 0.029 0.000 0.864 292 L CB -0.049 42.015 42.059 0.008 0.000 1.067 292 L HN 1.131 nan 8.230 nan 0.000 0.477 293 G N 0.350 109.190 108.800 0.067 0.000 2.349 293 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.213 293 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.213 293 G C 0.291 175.238 174.900 0.078 0.000 1.044 293 G CA -0.120 45.026 45.100 0.077 0.000 0.633 293 G HN 0.328 nan 8.290 nan 0.000 0.506 294 E N 1.439 121.675 120.200 0.059 0.000 2.105 294 E HA 0.467 4.817 4.350 -0.000 0.000 0.285 294 E C 1.360 177.987 176.600 0.045 0.000 1.055 294 E CA 0.550 56.977 56.400 0.045 0.000 0.843 294 E CB 0.030 29.745 29.700 0.025 0.000 1.067 294 E HN 1.497 nan 8.360 nan 0.000 0.398 295 G N 5.091 113.928 108.800 0.060 0.000 2.594 295 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.297 295 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.297 295 G C 0.358 175.209 174.900 -0.082 0.000 1.273 295 G CA 0.467 45.590 45.100 0.038 0.000 0.974 295 G HN 0.816 nan 8.290 nan 0.000 0.552 296 D N 0.783 120.947 120.400 -0.392 0.000 2.358 296 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 296 D C 0.633 177.006 176.300 0.121 0.000 1.123 296 D CA 0.079 53.845 54.000 -0.390 0.000 0.833 296 D CB -0.153 40.094 40.800 -0.922 0.000 0.946 296 D HN 0.615 nan 8.370 nan 0.000 0.505 297 K N 0.751 121.190 120.400 0.065 0.000 2.453 297 K HA 0.215 4.535 4.320 -0.000 0.000 0.280 297 K C 0.284 176.926 176.600 0.070 0.000 1.045 297 K CA -0.030 56.293 56.287 0.060 0.000 1.059 297 K CB 1.178 33.680 32.500 0.002 0.000 0.901 297 K HN 0.156 nan 8.250 nan 0.000 0.475 298 V N -0.191 119.754 119.914 0.053 0.000 3.046 298 V HA 0.627 4.747 4.120 -0.000 0.000 0.316 298 V C -0.720 175.321 176.094 -0.089 0.000 1.104 298 V CA -1.034 61.238 62.300 -0.047 0.000 1.006 298 V CB 2.100 33.911 31.823 -0.020 0.000 1.058 298 V HN 0.659 nan 8.190 nan 0.000 0.440 299 K N 1.019 121.289 120.400 -0.216 0.000 2.501 299 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 299 K C -1.345 175.161 176.600 -0.157 0.000 0.934 299 K CA -0.477 55.677 56.287 -0.221 0.000 0.797 299 K CB 2.071 34.296 32.500 -0.458 0.000 1.270 299 K HN 1.070 nan 8.250 nan 0.000 0.431 300 C N 4.553 123.780 119.300 -0.122 0.000 2.648 300 C HA 0.130 4.590 4.460 -0.000 0.000 0.419 300 C C 1.945 176.897 174.990 -0.064 0.000 1.352 300 C CA -0.382 58.449 59.018 -0.312 0.000 1.816 300 C CB -1.220 26.244 27.740 -0.461 0.000 2.598 300 C HN 0.905 nan 8.230 nan 0.000 0.598 301 F N 3.520 123.521 119.950 0.085 0.000 2.365 301 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 301 F C 2.017 177.857 175.800 0.066 0.000 1.090 301 F CA 1.810 59.924 58.000 0.190 0.000 1.408 301 F CB -0.826 38.222 39.000 0.081 0.000 1.060 301 F HN 0.816 nan 8.300 nan 0.000 0.534 302 H N 0.439 119.021 119.070 -0.814 0.000 2.379 302 H HA 0.023 4.579 4.556 -0.000 0.000 0.308 302 H C 2.193 177.391 175.328 -0.215 0.000 1.047 302 H CA 1.770 57.468 56.048 -0.584 0.000 1.371 302 H CB -0.103 29.186 29.762 -0.789 0.000 1.449 302 H HN 0.440 nan 8.280 nan 0.000 0.564 303 C N -0.562 118.731 119.300 -0.012 0.000 2.634 303 C HA 0.450 4.910 4.460 -0.000 0.000 0.268 303 C C 1.831 176.764 174.990 -0.095 0.000 1.322 303 C CA 0.556 59.581 59.018 0.011 0.000 1.737 303 C CB -0.240 27.558 27.740 0.095 0.000 1.976 303 C HN 0.750 nan 8.230 nan 0.000 0.547 304 G N 0.653 109.372 108.800 -0.134 0.000 2.155 304 G HA2 0.006 3.966 3.960 -0.000 0.000 0.257 304 G HA3 0.006 3.966 3.960 -0.000 0.000 0.257 304 G C 0.451 175.182 174.900 -0.281 0.000 0.983 304 G CA 0.317 45.330 45.100 -0.146 0.000 0.676 304 G HN 1.278 nan 8.290 nan 0.000 0.528 305 G N 0.065 108.558 108.800 -0.512 0.000 2.340 305 G HA2 0.617 4.577 3.960 -0.000 0.000 0.245 305 G HA3 0.617 4.577 3.960 -0.000 0.000 0.245 305 G C 0.548 175.134 174.900 -0.523 0.000 1.294 305 G CA 0.643 45.052 45.100 -1.152 0.000 0.896 305 G HN 1.251 nan 8.290 nan 0.000 0.522 306 G N 0.331 108.946 108.800 -0.308 0.000 2.420 306 G HA2 0.585 4.545 3.960 -0.000 0.000 0.331 306 G HA3 0.585 4.545 3.960 -0.000 0.000 0.331 306 G C -1.306 173.554 174.900 -0.067 0.000 1.168 306 G CA -0.535 44.506 45.100 -0.099 0.000 0.936 306 G HN 0.504 nan 8.290 nan 0.000 0.479 307 L N 1.005 122.156 121.223 -0.120 0.000 2.431 307 L HA 0.733 5.073 4.340 -0.000 0.000 0.266 307 L C 0.269 177.012 176.870 -0.211 0.000 0.978 307 L CA -0.621 54.023 54.840 -0.327 0.000 0.822 307 L CB 1.903 43.655 42.059 -0.512 0.000 1.310 307 L HN 0.749 nan 8.230 nan 0.000 0.409 308 T N -1.098 113.239 114.554 -0.361 0.000 2.838 308 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 308 T C -0.562 173.943 174.700 -0.325 0.000 1.113 308 T CA -0.642 61.339 62.100 -0.198 0.000 1.008 308 T CB 1.963 70.746 68.868 -0.141 0.000 1.259 308 T HN 0.512 nan 8.240 nan 0.000 0.520 309 D N -0.450 119.866 120.400 -0.140 0.000 2.775 309 D HA -0.130 4.510 4.640 -0.000 0.000 0.235 309 D C -1.213 175.029 176.300 -0.097 0.000 1.120 309 D CA 0.190 54.124 54.000 -0.111 0.000 0.708 309 D CB -1.346 39.376 40.800 -0.130 0.000 1.084 309 D HN 0.549 nan 8.370 nan 0.000 0.434 310 W N 1.850 123.093 121.300 -0.096 0.000 2.381 310 W HA 0.244 4.904 4.660 -0.000 0.000 0.321 310 W C 1.499 178.021 176.519 0.005 0.000 1.407 310 W CA -0.202 57.123 57.345 -0.034 0.000 1.274 310 W CB 0.391 29.840 29.460 -0.018 0.000 1.310 310 W HN -0.104 nan 8.180 nan 0.000 0.551 311 K N 4.900 125.429 120.400 0.215 0.000 2.258 311 K HA 0.052 4.372 4.320 -0.000 0.000 0.264 311 K C -1.399 175.331 176.600 0.218 0.000 1.007 311 K CA -1.174 55.217 56.287 0.174 0.000 0.941 311 K CB 0.403 32.976 32.500 0.122 0.000 0.966 311 K HN 0.120 nan 8.250 nan 0.000 0.480 312 P HA -0.175 nan 4.420 nan 0.000 0.218 312 P C 0.828 178.216 177.300 0.146 0.000 1.148 312 P CA 1.191 64.381 63.100 0.149 0.000 0.822 312 P CB 0.191 31.955 31.700 0.108 0.000 0.784 313 S N -2.135 113.649 115.700 0.139 0.000 2.631 313 S HA 0.076 4.546 4.470 -0.000 0.000 0.217 313 S C 0.551 175.250 174.600 0.165 0.000 0.958 313 S CA -0.203 58.075 58.200 0.129 0.000 0.920 313 S CB -0.744 62.516 63.200 0.099 0.000 0.776 313 S HN 0.140 nan 8.310 nan 0.000 0.517 314 E N 1.594 121.930 120.200 0.226 0.000 2.249 314 E HA 0.343 4.693 4.350 -0.000 0.000 0.280 314 E C -1.258 175.550 176.600 0.347 0.000 1.016 314 E CA -0.502 56.073 56.400 0.292 0.000 0.830 314 E CB 0.913 30.813 29.700 0.332 0.000 1.081 314 E HN 0.311 nan 8.360 nan 0.000 0.395 315 D N 3.373 123.980 120.400 0.346 0.000 2.233 315 D HA 0.160 4.800 4.640 -0.000 0.000 0.240 315 D C -1.933 174.649 176.300 0.470 0.000 1.074 315 D CA -2.238 51.969 54.000 0.346 0.000 0.838 315 D CB 1.452 42.445 40.800 0.322 0.000 1.124 315 D HN 0.034 nan 8.370 nan 0.000 0.475 316 P HA -0.142 nan 4.420 nan 0.000 0.215 316 P C 0.944 178.611 177.300 0.611 0.000 1.163 316 P CA 1.322 64.675 63.100 0.422 0.000 0.894 316 P CB 0.012 31.743 31.700 0.050 0.000 0.791 317 W N 0.201 121.778 121.300 0.461 0.000 2.338 317 W HA -0.141 4.519 4.660 -0.000 0.000 0.304 317 W C 2.483 179.309 176.519 0.511 0.000 1.212 317 W CA 0.773 58.368 57.345 0.417 0.000 1.264 317 W CB -0.452 29.131 29.460 0.204 0.000 1.142 317 W HN 0.060 nan 8.180 nan 0.000 0.512 318 E N -0.441 120.192 120.200 0.720 0.000 2.106 318 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 318 E C 2.244 179.105 176.600 0.434 0.000 0.984 318 E CA 0.915 57.627 56.400 0.520 0.000 0.806 318 E CB -0.137 29.790 29.700 0.377 0.000 0.750 318 E HN 0.242 nan 8.360 nan 0.000 0.458 319 Q N -0.274 119.824 119.800 0.497 0.000 2.083 319 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 319 Q C 1.955 178.323 176.000 0.614 0.000 0.969 319 Q CA 1.276 57.356 55.803 0.460 0.000 0.838 319 Q CB -0.545 28.373 28.738 0.301 0.000 0.900 319 Q HN 0.543 nan 8.270 nan 0.000 0.436 320 H N 0.282 119.754 119.070 0.671 0.000 2.319 320 H HA -0.165 4.391 4.556 -0.000 0.000 0.297 320 H C 1.886 177.531 175.328 0.528 0.000 1.097 320 H CA 1.384 57.861 56.048 0.716 0.000 1.285 320 H CB 0.301 30.468 29.762 0.676 0.000 1.368 320 H HN 0.311 nan 8.280 nan 0.000 0.495 321 A N 0.808 123.990 122.820 0.604 0.000 1.898 321 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 321 A C 2.253 179.986 177.584 0.248 0.000 1.181 321 A CA 1.564 53.845 52.037 0.407 0.000 0.620 321 A CB -0.458 18.789 19.000 0.411 0.000 0.819 321 A HN 0.447 nan 8.150 nan 0.000 0.442 322 K N -1.447 118.973 120.400 0.033 0.000 2.001 322 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 322 K C 1.867 178.246 176.600 -0.369 0.000 1.048 322 K CA 1.727 57.754 56.287 -0.434 0.000 0.932 322 K CB -0.300 31.827 32.500 -0.623 0.000 0.715 322 K HN 0.624 nan 8.250 nan 0.000 0.437 323 W N -0.419 120.750 121.300 -0.220 0.000 2.481 323 W HA -0.015 4.645 4.660 -0.000 0.000 0.293 323 W C 0.386 176.511 176.519 -0.657 0.000 1.201 323 W CA 0.306 57.320 57.345 -0.552 0.000 1.328 323 W CB 0.182 29.115 29.460 -0.878 0.000 1.112 323 W HN 0.028 nan 8.180 nan 0.000 0.546 324 Y N 0.191 120.762 120.300 0.451 0.000 2.495 324 Y HA 0.272 4.822 4.550 -0.000 0.000 0.362 324 Y C -1.705 174.379 175.900 0.306 0.000 0.956 324 Y CA -2.086 56.233 58.100 0.365 0.000 1.127 324 Y CB 0.115 38.808 38.460 0.389 0.000 1.173 324 Y HN -0.187 nan 8.280 nan 0.000 0.639 325 P HA -0.081 nan 4.420 nan 0.000 0.234 325 P C 1.379 178.754 177.300 0.126 0.000 1.167 325 P CA 1.125 64.347 63.100 0.203 0.000 0.763 325 P CB 0.337 32.074 31.700 0.063 0.000 0.835 326 G N -0.482 108.414 108.800 0.160 0.000 2.712 326 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 326 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 326 G C 0.456 175.422 174.900 0.111 0.000 1.142 326 G CA -0.143 45.025 45.100 0.113 0.000 0.789 326 G HN 0.385 nan 8.290 nan 0.000 0.535 327 C N 1.366 120.754 119.300 0.147 0.000 2.596 327 C HA 0.235 4.695 4.460 -0.000 0.000 0.414 327 C C 2.183 177.164 174.990 -0.015 0.000 1.396 327 C CA -0.074 59.007 59.018 0.105 0.000 1.698 327 C CB 0.327 28.153 27.740 0.143 0.000 2.572 327 C HN 0.583 nan 8.230 nan 0.000 0.604 328 K N 3.643 123.999 120.400 -0.074 0.000 2.155 328 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 328 K C 1.592 178.024 176.600 -0.280 0.000 1.052 328 K CA 1.448 57.630 56.287 -0.175 0.000 0.948 328 K CB -0.295 32.122 32.500 -0.138 0.000 0.728 328 K HN 0.926 nan 8.250 nan 0.000 0.448 329 Y N 1.238 121.194 120.300 -0.572 0.000 2.242 329 Y HA -0.178 4.372 4.550 -0.000 0.000 0.291 329 Y C 1.841 177.647 175.900 -0.156 0.000 1.137 329 Y CA 1.140 59.017 58.100 -0.371 0.000 1.181 329 Y CB -0.261 37.948 38.460 -0.419 0.000 0.989 329 Y HN 0.082 nan 8.280 nan 0.000 0.527 330 L N -0.060 121.023 121.223 -0.233 0.000 2.012 330 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 330 L C 2.276 178.969 176.870 -0.294 0.000 1.073 330 L CA 1.826 56.504 54.840 -0.271 0.000 0.748 330 L CB -1.117 40.797 42.059 -0.243 0.000 0.891 330 L HN 0.404 nan 8.230 nan 0.000 0.431 331 L N 0.180 121.285 121.223 -0.198 0.000 2.046 331 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 331 L C 2.530 179.284 176.870 -0.193 0.000 1.077 331 L CA 2.247 56.994 54.840 -0.156 0.000 0.747 331 L CB -0.831 41.172 42.059 -0.094 0.000 0.896 331 L HN 0.656 nan 8.230 nan 0.000 0.432 332 E N -2.245 117.827 120.200 -0.214 0.000 2.435 332 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 332 E C 1.537 177.984 176.600 -0.255 0.000 1.029 332 E CA 0.270 56.559 56.400 -0.186 0.000 0.865 332 E CB -0.147 29.485 29.700 -0.114 0.000 0.833 332 E HN 0.580 nan 8.360 nan 0.000 0.510 333 Q N 0.460 120.016 119.800 -0.407 0.000 2.226 333 Q HA 0.084 4.424 4.340 -0.000 0.000 0.199 333 Q C 1.624 177.277 176.000 -0.580 0.000 0.945 333 Q CA 0.785 56.293 55.803 -0.491 0.000 0.861 333 Q CB 0.372 28.718 28.738 -0.653 0.000 0.953 333 Q HN 0.148 nan 8.270 nan 0.000 0.490 334 K N -0.588 119.421 120.400 -0.652 0.000 2.399 334 K HA 0.271 4.590 4.320 -0.000 0.000 0.196 334 K C 0.765 177.162 176.600 -0.338 0.000 1.117 334 K CA 0.819 56.678 56.287 -0.714 0.000 0.965 334 K CB 1.049 32.852 32.500 -1.162 0.000 0.983 334 K HN 0.236 nan 8.250 nan 0.000 0.531 335 G N 1.703 110.368 108.800 -0.226 0.000 2.699 335 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 335 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 335 G C 0.286 175.169 174.900 -0.029 0.000 1.301 335 G CA -0.143 44.893 45.100 -0.107 0.000 0.816 335 G HN 0.109 nan 8.290 nan 0.000 0.595 336 Q N 0.053 119.840 119.800 -0.021 0.000 2.124 336 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 336 Q C 2.379 178.389 176.000 0.017 0.000 0.977 336 Q CA 2.018 57.819 55.803 -0.003 0.000 0.850 336 Q CB 0.074 28.803 28.738 -0.015 0.000 0.901 336 Q HN 0.807 nan 8.270 nan 0.000 0.429 337 E N 0.118 120.329 120.200 0.019 0.000 2.072 337 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 337 E C 1.679 178.298 176.600 0.032 0.000 0.982 337 E CA 0.899 57.309 56.400 0.017 0.000 0.803 337 E CB -0.190 29.516 29.700 0.009 0.000 0.755 337 E HN 0.349 nan 8.360 nan 0.000 0.453 338 Y N 1.411 121.676 120.300 -0.058 0.000 2.128 338 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 338 Y C 1.915 177.806 175.900 -0.015 0.000 1.154 338 Y CA 1.679 59.745 58.100 -0.057 0.000 1.149 338 Y CB -0.074 38.311 38.460 -0.124 0.000 0.976 338 Y HN -0.048 nan 8.280 nan 0.000 0.505 339 I N 0.335 121.006 120.570 0.168 0.000 2.163 339 I HA -0.331 3.839 4.170 -0.000 0.000 0.240 339 I C 1.943 178.103 176.117 0.071 0.000 1.081 339 I CA 1.440 62.825 61.300 0.140 0.000 1.353 339 I CB -0.562 37.518 38.000 0.134 0.000 1.054 339 I HN 0.287 nan 8.210 nan 0.000 0.407 340 N N 1.070 119.788 118.700 0.030 0.000 2.289 340 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 340 N C 1.428 176.948 175.510 0.015 0.000 1.016 340 N CA 1.233 54.296 53.050 0.021 0.000 0.872 340 N CB -0.673 37.810 38.487 -0.006 0.000 0.973 340 N HN 0.516 nan 8.380 nan 0.000 0.433 341 N N 0.623 119.296 118.700 -0.046 0.000 2.188 341 N HA -0.038 4.702 4.740 -0.000 0.000 0.184 341 N C 1.497 176.960 175.510 -0.078 0.000 1.018 341 N CA 0.385 53.390 53.050 -0.075 0.000 0.858 341 N CB 0.119 38.535 38.487 -0.119 0.000 0.989 341 N HN 0.101 nan 8.380 nan 0.000 0.426 342 I N 1.062 121.555 120.570 -0.129 0.000 2.163 342 I HA -0.241 3.929 4.170 -0.000 0.000 0.243 342 I C 1.817 177.910 176.117 -0.038 0.000 1.085 342 I CA 1.773 63.018 61.300 -0.092 0.000 1.347 342 I CB -1.391 36.512 38.000 -0.162 0.000 1.044 342 I HN 0.209 nan 8.210 nan 0.000 0.408 343 H N 0.364 119.397 119.070 -0.061 0.000 2.357 343 H HA -0.033 4.523 4.556 -0.000 0.000 0.301 343 H C 2.345 177.668 175.328 -0.008 0.000 1.082 343 H CA 1.103 57.116 56.048 -0.059 0.000 1.342 343 H CB -0.246 29.469 29.762 -0.078 0.000 1.389 343 H HN 0.149 nan 8.280 nan 0.000 0.511 344 L N -0.298 120.980 121.223 0.092 0.000 2.013 344 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 344 L C 2.348 179.231 176.870 0.021 0.000 1.073 344 L CA 1.801 56.665 54.840 0.040 0.000 0.753 344 L CB -0.548 41.518 42.059 0.012 0.000 0.890 344 L HN 0.357 nan 8.230 nan 0.000 0.432 345 T N -2.039 112.523 114.554 0.012 0.000 2.684 345 T HA -0.239 4.111 4.350 -0.000 0.000 0.267 345 T C 1.768 176.436 174.700 -0.054 0.000 1.036 345 T CA 1.374 63.456 62.100 -0.029 0.000 1.148 345 T CB -0.420 68.418 68.868 -0.050 0.000 0.863 345 T HN 0.426 nan 8.240 nan 0.000 0.436 346 H N 0.581 119.585 119.070 -0.111 0.000 2.389 346 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 346 H C 2.701 177.975 175.328 -0.090 0.000 1.081 346 H CA 1.342 57.315 56.048 -0.126 0.000 1.345 346 H CB -0.036 29.602 29.762 -0.207 0.000 1.393 346 H HN 0.303 nan 8.280 nan 0.000 0.520 347 S N 0.800 116.531 115.700 0.052 0.000 2.383 347 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 347 S C 2.265 176.861 174.600 -0.006 0.000 1.026 347 S CA 0.377 58.588 58.200 0.018 0.000 0.981 347 S CB -0.176 63.039 63.200 0.024 0.000 0.818 347 S HN 0.291 nan 8.310 nan 0.000 0.472 348 L N 1.477 122.691 121.223 -0.015 0.000 2.005 348 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 348 L C 2.824 179.670 176.870 -0.041 0.000 1.072 348 L CA 1.667 56.490 54.840 -0.027 0.000 0.744 348 L CB -0.479 41.560 42.059 -0.032 0.000 0.895 348 L HN 0.356 nan 8.230 nan 0.000 0.433 349 E N 0.113 120.274 120.200 -0.065 0.000 2.058 349 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 349 E C 1.941 178.506 176.600 -0.058 0.000 0.997 349 E CA 1.395 57.747 56.400 -0.080 0.000 0.801 349 E CB -0.120 29.495 29.700 -0.141 0.000 0.746 349 E HN 0.401 nan 8.360 nan 0.000 0.450 350 E N 0.415 120.586 120.200 -0.049 0.000 2.160 350 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 350 E C 2.164 178.749 176.600 -0.026 0.000 0.991 350 E CA 0.929 57.309 56.400 -0.033 0.000 0.810 350 E CB -0.402 29.284 29.700 -0.022 0.000 0.742 350 E HN 0.301 nan 8.360 nan 0.000 0.466 351 C N -0.101 119.185 119.300 -0.024 0.000 2.500 351 C HA 0.027 4.487 4.460 -0.000 0.000 0.279 351 C C 2.857 177.835 174.990 -0.020 0.000 1.288 351 C CA 0.331 59.338 59.018 -0.019 0.000 1.710 351 C CB -1.101 26.629 27.740 -0.016 0.000 2.052 351 C HN 0.414 nan 8.230 nan 0.000 0.488 352 L N 0.982 122.190 121.223 -0.024 0.000 2.141 352 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 352 L C 0.841 177.697 176.870 -0.022 0.000 1.094 352 L CA 0.652 55.479 54.840 -0.023 0.000 0.763 352 L CB -0.447 41.597 42.059 -0.026 0.000 0.908 352 L HN 0.138 nan 8.230 nan 0.000 0.437 353 V N 1.727 121.626 119.914 -0.025 0.000 2.397 353 V HA 0.142 4.262 4.120 -0.000 0.000 0.262 353 V C 0.629 176.712 176.094 -0.018 0.000 1.047 353 V CA -0.263 62.024 62.300 -0.022 0.000 1.003 353 V CB 0.287 32.094 31.823 -0.026 0.000 1.037 353 V HN 0.433 nan 8.190 nan 0.000 0.480 354 R N 2.322 122.813 120.500 -0.015 0.000 3.515 354 R HA -0.123 4.217 4.340 -0.000 0.000 0.292 354 R C 0.482 176.775 176.300 -0.012 0.000 1.148 354 R CA 0.912 57.005 56.100 -0.012 0.000 0.786 354 R CB -1.945 28.348 30.300 -0.012 0.000 1.327 354 R HN 0.954 nan 8.270 nan 0.000 0.454 355 T N -0.823 113.724 114.554 -0.012 0.000 2.840 355 T HA 0.205 4.555 4.350 -0.000 0.000 0.276 355 T C 0.827 175.521 174.700 -0.010 0.000 0.912 355 T CA 0.630 62.724 62.100 -0.011 0.000 1.116 355 T CB 0.992 69.854 68.868 -0.011 0.000 0.895 355 T HN 0.372 nan 8.240 nan 0.000 0.570 356 T N 0.000 114.549 114.554 -0.009 0.000 3.816 356 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 356 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 356 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 356 T HN 0.000 nan 8.240 nan 0.000 0.658