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 2w4s_1_A DATA FIRST_RESID 387 DATA SEQUENCE DTMESIVLNT IVTGLQXXXK EFIARVIKTI GSQRSLQLYE NAMKVENSGG DATA SEQUENCE LLTADMSRRK TIGGVFCYLL KQLVAEDQIT IQEWNYIRQ 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 387 D HA 0.000 nan 4.640 nan 0.000 0.175 387 D C 0.000 176.298 176.300 -0.003 0.000 2.045 387 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 387 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 388 T N -0.558 113.995 114.554 -0.003 0.000 2.652 388 T HA -0.254 4.097 4.350 0.000 0.000 0.267 388 T C 1.922 176.619 174.700 -0.005 0.000 1.039 388 T CA 1.751 63.848 62.100 -0.004 0.000 1.153 388 T CB -0.353 68.513 68.868 -0.002 0.000 0.863 388 T HN 0.070 nan 8.240 nan 0.000 0.428 389 M N 1.856 121.454 119.600 -0.002 0.000 2.117 389 M HA 0.028 4.508 4.480 0.000 0.000 0.262 389 M C 2.134 178.431 176.300 -0.005 0.000 1.065 389 M CA 1.371 56.670 55.300 -0.002 0.000 1.114 389 M CB -0.890 31.712 32.600 0.003 0.000 1.361 389 M HN 0.398 nan 8.290 nan 0.000 0.408 390 E N -1.279 118.918 120.200 -0.004 0.000 2.070 390 E HA -0.210 4.140 4.350 0.000 0.000 0.197 390 E C 2.102 178.692 176.600 -0.017 0.000 1.004 390 E CA 1.647 58.043 56.400 -0.008 0.000 0.805 390 E CB -0.307 29.390 29.700 -0.004 0.000 0.744 390 E HN 0.482 nan 8.360 nan 0.000 0.451 391 S N -0.003 115.688 115.700 -0.016 0.000 2.371 391 S HA -0.097 4.373 4.470 0.000 0.000 0.224 391 S C 1.906 176.488 174.600 -0.029 0.000 1.029 391 S CA 0.448 58.634 58.200 -0.022 0.000 0.978 391 S CB 0.008 63.198 63.200 -0.016 0.000 0.833 391 S HN 0.129 nan 8.310 nan 0.000 0.466 392 I N 1.499 122.055 120.570 -0.024 0.000 2.127 392 I HA -0.115 4.056 4.170 0.000 0.000 0.241 392 I C 2.374 178.466 176.117 -0.042 0.000 1.075 392 I CA 1.105 62.390 61.300 -0.026 0.000 1.334 392 I CB -1.652 36.340 38.000 -0.014 0.000 1.040 392 I HN 0.140 nan 8.210 nan 0.000 0.405 393 V N 0.934 120.826 119.914 -0.037 0.000 2.287 393 V HA -0.279 3.841 4.120 0.000 0.000 0.248 393 V C 2.563 178.602 176.094 -0.092 0.000 1.053 393 V CA 1.706 63.976 62.300 -0.051 0.000 1.027 393 V CB -0.830 30.981 31.823 -0.020 0.000 0.646 393 V HN 0.361 nan 8.190 nan 0.000 0.447 394 L N 1.163 122.341 121.223 -0.075 0.000 1.956 394 L HA -0.212 4.129 4.340 0.000 0.000 0.216 394 L C 2.244 179.044 176.870 -0.117 0.000 1.073 394 L CA 2.242 57.028 54.840 -0.091 0.000 0.762 394 L CB -1.219 40.803 42.059 -0.062 0.000 0.889 394 L HN 0.317 nan 8.230 nan 0.000 0.433 395 N N -0.763 117.882 118.700 -0.092 0.000 2.137 395 N HA -0.174 4.566 4.740 0.000 0.000 0.190 395 N C 1.749 177.180 175.510 -0.132 0.000 1.017 395 N CA 1.927 54.922 53.050 -0.093 0.000 0.859 395 N CB -0.750 37.700 38.487 -0.062 0.000 1.002 395 N HN 0.494 nan 8.380 nan 0.000 0.428 396 T N 1.814 116.277 114.554 -0.151 0.000 2.674 396 T HA 0.014 4.364 4.350 0.000 0.000 0.265 396 T C 2.135 176.581 174.700 -0.423 0.000 1.039 396 T CA 0.793 62.769 62.100 -0.206 0.000 1.150 396 T CB -0.199 68.578 68.868 -0.150 0.000 0.864 396 T HN 0.170 nan 8.240 nan 0.000 0.427 397 I N 0.728 120.999 120.570 -0.497 0.000 2.179 397 I HA -0.158 4.012 4.170 0.000 0.000 0.242 397 I C 2.501 178.341 176.117 -0.461 0.000 1.088 397 I CA 0.874 61.743 61.300 -0.718 0.000 1.357 397 I CB -0.582 37.126 38.000 -0.486 0.000 1.051 397 I HN 0.076 nan 8.210 nan 0.000 0.409 398 V N 0.747 120.492 119.914 -0.283 0.000 2.255 398 V HA -0.323 3.797 4.120 0.000 0.000 0.247 398 V C 2.565 178.574 176.094 -0.143 0.000 1.051 398 V CA 2.698 64.889 62.300 -0.181 0.000 1.018 398 V CB -0.962 30.790 31.823 -0.117 0.000 0.641 398 V HN 0.490 nan 8.190 nan 0.000 0.445 399 T N 0.138 114.612 114.554 -0.133 0.000 2.708 399 T HA -0.136 4.214 4.350 0.000 0.000 0.266 399 T C 1.897 176.563 174.700 -0.057 0.000 1.037 399 T CA 1.539 63.591 62.100 -0.080 0.000 1.146 399 T CB -0.774 68.056 68.868 -0.064 0.000 0.865 399 T HN 0.631 nan 8.240 nan 0.000 0.435 400 G N 1.275 110.009 108.800 -0.110 0.000 2.440 400 G HA2 -0.140 3.820 3.960 0.000 0.000 0.218 400 G HA3 -0.140 3.820 3.960 0.000 0.000 0.218 400 G C 1.393 176.385 174.900 0.152 0.000 1.154 400 G CA 0.610 45.761 45.100 0.086 0.000 0.767 400 G HN 0.476 nan 8.290 nan 0.000 0.552 401 L N -1.153 120.078 121.223 0.013 0.000 2.416 401 L HA 0.238 4.578 4.340 0.000 0.000 0.216 401 L C 1.078 177.947 176.870 -0.002 0.000 1.098 401 L CA -0.027 54.822 54.840 0.016 0.000 0.840 401 L CB -0.250 41.746 42.059 -0.105 0.000 0.981 401 L HN 0.297 nan 8.230 nan 0.000 0.462 407 E N 1.099 121.303 120.200 0.006 0.000 2.110 407 E HA -0.202 4.148 4.350 0.000 0.000 0.193 407 E C 1.687 178.283 176.600 -0.006 0.000 0.988 407 E CA 1.209 57.605 56.400 -0.006 0.000 0.804 407 E CB -0.360 29.334 29.700 -0.010 0.000 0.745 407 E HN 0.354 nan 8.360 nan 0.000 0.458 408 F N 2.608 122.497 119.950 -0.102 0.000 2.102 408 F HA -0.154 4.374 4.527 0.000 0.000 0.298 408 F C 2.184 177.941 175.800 -0.072 0.000 1.105 408 F CA 1.257 59.191 58.000 -0.110 0.000 1.239 408 F CB -0.074 38.868 39.000 -0.096 0.000 0.991 408 F HN -0.147 nan 8.300 nan 0.000 0.474 409 I N 0.920 121.369 120.570 -0.201 0.000 2.315 409 I HA -0.193 3.977 4.170 0.000 0.000 0.248 409 I C 2.778 178.784 176.117 -0.185 0.000 1.117 409 I CA 1.258 62.395 61.300 -0.271 0.000 1.404 409 I CB -2.264 35.634 38.000 -0.170 0.000 1.071 409 I HN 0.271 nan 8.210 nan 0.000 0.419 410 A N 1.527 124.276 122.820 -0.119 0.000 1.873 410 A HA -0.251 4.069 4.320 0.000 0.000 0.218 410 A C 2.496 180.035 177.584 -0.075 0.000 1.193 410 A CA 1.887 53.880 52.037 -0.074 0.000 0.629 410 A CB -0.721 18.254 19.000 -0.042 0.000 0.826 410 A HN 0.356 nan 8.150 nan 0.000 0.447 411 R N -0.845 119.569 120.500 -0.143 0.000 2.096 411 R HA -0.068 4.273 4.340 0.000 0.000 0.235 411 R C 2.017 178.254 176.300 -0.105 0.000 1.127 411 R CA 1.326 57.332 56.100 -0.156 0.000 0.968 411 R CB -0.582 29.433 30.300 -0.476 0.000 0.861 411 R HN 0.421 nan 8.270 nan 0.000 0.440 412 V N 1.311 121.090 119.914 -0.225 0.000 2.295 412 V HA -0.242 3.878 4.120 0.000 0.000 0.246 412 V C 2.221 178.297 176.094 -0.030 0.000 1.049 412 V CA 1.746 63.961 62.300 -0.142 0.000 1.024 412 V CB -0.357 31.368 31.823 -0.163 0.000 0.648 412 V HN 0.237 nan 8.190 nan 0.000 0.447 413 I N -0.435 120.116 120.570 -0.032 0.000 2.179 413 I HA -0.250 3.920 4.170 0.000 0.000 0.242 413 I C 2.528 178.659 176.117 0.023 0.000 1.088 413 I CA 1.630 62.931 61.300 0.002 0.000 1.357 413 I CB -0.392 37.602 38.000 -0.010 0.000 1.051 413 I HN 0.217 nan 8.210 nan 0.000 0.409 414 K N -0.062 120.361 120.400 0.040 0.000 2.160 414 K HA -0.181 4.139 4.320 0.000 0.000 0.206 414 K C 2.023 178.665 176.600 0.071 0.000 1.047 414 K CA 1.946 58.273 56.287 0.068 0.000 0.930 414 K CB -0.277 32.300 32.500 0.129 0.000 0.720 414 K HN 0.369 nan 8.250 nan 0.000 0.450 415 T N 1.109 115.717 114.554 0.091 0.000 2.852 415 T HA 0.009 4.360 4.350 0.000 0.000 0.256 415 T C 1.704 176.434 174.700 0.049 0.000 1.038 415 T CA 1.145 63.296 62.100 0.086 0.000 1.141 415 T CB 0.052 68.998 68.868 0.129 0.000 0.869 415 T HN 0.373 nan 8.240 nan 0.000 0.439 416 I N -1.380 119.214 120.570 0.039 0.000 4.081 416 I HA 0.570 4.740 4.170 0.000 0.000 0.333 416 I C 0.724 176.856 176.117 0.024 0.000 1.413 416 I CA -0.472 60.844 61.300 0.028 0.000 1.110 416 I CB -0.345 37.669 38.000 0.024 0.000 1.082 416 I HN 0.259 nan 8.210 nan 0.000 0.402 417 G N 2.210 111.024 108.800 0.024 0.000 2.819 417 G HA2 -0.274 3.686 3.960 0.000 0.000 0.682 417 G HA3 -0.274 3.686 3.960 0.000 0.000 0.682 417 G C 0.475 175.390 174.900 0.025 0.000 1.481 417 G CA 0.012 45.125 45.100 0.021 0.000 0.904 417 G HN 0.603 nan 8.290 nan 0.000 0.563 418 S N -0.642 115.071 115.700 0.022 0.000 2.453 418 S HA -0.054 4.416 4.470 0.000 0.000 0.231 418 S C 1.905 176.528 174.600 0.038 0.000 1.005 418 S CA 1.685 59.901 58.200 0.026 0.000 0.949 418 S CB -0.041 63.168 63.200 0.015 0.000 0.774 418 S HN 0.770 nan 8.310 nan 0.000 0.510 419 Q N 1.332 121.152 119.800 0.033 0.000 1.993 419 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 419 Q C 2.467 178.495 176.000 0.046 0.000 0.984 419 Q CA 1.378 57.203 55.803 0.037 0.000 0.837 419 Q CB -0.186 28.567 28.738 0.026 0.000 0.902 419 Q HN 0.549 nan 8.270 nan 0.000 0.423 420 R N -0.050 120.473 120.500 0.038 0.000 2.148 420 R HA -0.023 4.318 4.340 0.000 0.000 0.227 420 R C 2.444 178.780 176.300 0.059 0.000 1.103 420 R CA 1.033 57.156 56.100 0.037 0.000 0.983 420 R CB 0.010 30.322 30.300 0.020 0.000 0.874 420 R HN 0.078 nan 8.270 nan 0.000 0.451 421 S N 0.943 116.690 115.700 0.079 0.000 2.368 421 S HA -0.047 4.423 4.470 0.000 0.000 0.224 421 S C 1.851 176.574 174.600 0.205 0.000 1.029 421 S CA 0.844 59.128 58.200 0.140 0.000 0.988 421 S CB -0.082 63.184 63.200 0.109 0.000 0.838 421 S HN 0.221 nan 8.310 nan 0.000 0.462 422 L N 1.301 122.616 121.223 0.155 0.000 2.046 422 L HA -0.183 4.157 4.340 0.000 0.000 0.208 422 L C 2.750 179.746 176.870 0.210 0.000 1.077 422 L CA 1.292 56.253 54.840 0.202 0.000 0.747 422 L CB -0.516 41.624 42.059 0.135 0.000 0.896 422 L HN 0.387 nan 8.230 nan 0.000 0.432 423 Q N -0.628 119.250 119.800 0.130 0.000 2.096 423 Q HA -0.267 4.073 4.340 0.000 0.000 0.204 423 Q C 2.211 178.266 176.000 0.093 0.000 0.982 423 Q CA 1.414 57.269 55.803 0.087 0.000 0.850 423 Q CB -0.217 28.550 28.738 0.048 0.000 0.901 423 Q HN 0.313 nan 8.270 nan 0.000 0.422 424 L N -0.145 121.143 121.223 0.108 0.000 2.017 424 L HA -0.219 4.121 4.340 0.000 0.000 0.208 424 L C 2.210 179.222 176.870 0.236 0.000 1.073 424 L CA 1.796 56.670 54.840 0.057 0.000 0.745 424 L CB -0.714 41.303 42.059 -0.071 0.000 0.894 424 L HN 0.249 nan 8.230 nan 0.000 0.432 425 Y N 0.321 120.810 120.300 0.315 0.000 2.145 425 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 425 Y C 2.578 178.593 175.900 0.191 0.000 1.145 425 Y CA 2.144 60.455 58.100 0.352 0.000 1.148 425 Y CB -0.424 38.175 38.460 0.231 0.000 0.981 425 Y HN 0.419 nan 8.280 nan 0.000 0.507 426 E N 0.029 120.206 120.200 -0.038 0.000 2.070 426 E HA -0.287 4.063 4.350 0.000 0.000 0.197 426 E C 1.988 178.534 176.600 -0.090 0.000 1.004 426 E CA 1.496 57.813 56.400 -0.139 0.000 0.805 426 E CB -0.299 29.391 29.700 -0.017 0.000 0.744 426 E HN 0.554 nan 8.360 nan 0.000 0.451 427 N N 0.111 118.805 118.700 -0.011 0.000 2.104 427 N HA -0.174 4.566 4.740 0.000 0.000 0.190 427 N C 1.730 177.252 175.510 0.021 0.000 1.024 427 N CA 1.292 54.345 53.050 0.005 0.000 0.853 427 N CB -0.231 38.263 38.487 0.012 0.000 1.008 427 N HN 0.225 nan 8.380 nan 0.000 0.424 428 A N 1.103 123.956 122.820 0.056 0.000 1.930 428 A HA -0.064 4.256 4.320 0.000 0.000 0.217 428 A C 2.306 179.896 177.584 0.010 0.000 1.175 428 A CA 0.990 53.086 52.037 0.099 0.000 0.627 428 A CB -0.360 18.796 19.000 0.260 0.000 0.815 428 A HN 0.210 nan 8.150 nan 0.000 0.443 429 M N -1.000 118.532 119.600 -0.113 0.000 2.117 429 M HA -0.161 4.319 4.480 0.000 0.000 0.262 429 M C 2.154 178.416 176.300 -0.064 0.000 1.065 429 M CA 1.724 56.944 55.300 -0.134 0.000 1.114 429 M CB -0.353 32.089 32.600 -0.263 0.000 1.361 429 M HN 0.302 nan 8.290 nan 0.000 0.408 430 K N 0.055 120.426 120.400 -0.049 0.000 2.063 430 K HA -0.144 4.176 4.320 0.000 0.000 0.208 430 K C 1.809 178.407 176.600 -0.004 0.000 1.048 430 K CA 1.386 57.661 56.287 -0.021 0.000 0.928 430 K CB -0.314 32.179 32.500 -0.012 0.000 0.713 430 K HN 0.129 nan 8.250 nan 0.000 0.442 431 V N 1.658 121.578 119.914 0.010 0.000 2.343 431 V HA -0.233 3.887 4.120 0.000 0.000 0.247 431 V C 2.161 178.260 176.094 0.009 0.000 1.051 431 V CA 1.729 64.041 62.300 0.020 0.000 1.036 431 V CB -0.362 31.490 31.823 0.048 0.000 0.654 431 V HN 0.320 nan 8.190 nan 0.000 0.451 432 E N 0.352 120.557 120.200 0.008 0.000 2.072 432 E HA -0.159 4.191 4.350 0.000 0.000 0.190 432 E C 2.002 178.601 176.600 -0.002 0.000 0.982 432 E CA 1.227 57.630 56.400 0.006 0.000 0.803 432 E CB -0.536 29.169 29.700 0.009 0.000 0.755 432 E HN 0.735 nan 8.360 nan 0.000 0.453 433 N N 0.579 119.274 118.700 -0.008 0.000 2.289 433 N HA -0.077 4.663 4.740 0.000 0.000 0.184 433 N C 1.292 176.799 175.510 -0.005 0.000 1.016 433 N CA 0.663 53.708 53.050 -0.008 0.000 0.872 433 N CB 0.018 38.497 38.487 -0.013 0.000 0.973 433 N HN -0.091 nan 8.380 nan 0.000 0.433 434 S N -0.606 115.092 115.700 -0.004 0.000 2.671 434 S HA 0.183 4.654 4.470 0.000 0.000 0.220 434 S C 1.321 175.918 174.600 -0.005 0.000 0.951 434 S CA 0.408 58.606 58.200 -0.003 0.000 0.932 434 S CB 0.324 63.523 63.200 -0.001 0.000 0.777 434 S HN 0.627 nan 8.310 nan 0.000 0.508 435 G N 0.713 109.510 108.800 -0.004 0.000 2.176 435 G HA2 0.014 3.974 3.960 0.000 0.000 0.232 435 G HA3 0.014 3.974 3.960 0.000 0.000 0.232 435 G C 0.657 175.551 174.900 -0.009 0.000 0.986 435 G CA -0.137 44.959 45.100 -0.006 0.000 0.643 435 G HN 1.282 nan 8.290 nan 0.000 0.522 436 G N -1.366 107.429 108.800 -0.008 0.000 2.593 436 G HA2 0.199 4.159 3.960 0.000 0.000 0.237 436 G HA3 0.199 4.159 3.960 0.000 0.000 0.237 436 G C -0.744 174.137 174.900 -0.032 0.000 1.312 436 G CA 0.126 45.219 45.100 -0.011 0.000 0.896 436 G HN 1.484 nan 8.290 nan 0.000 0.574 437 L N -0.850 120.346 121.223 -0.044 0.000 2.455 437 L HA 0.686 5.026 4.340 0.000 0.000 0.264 437 L C -0.119 176.710 176.870 -0.067 0.000 0.968 437 L CA -0.852 53.938 54.840 -0.084 0.000 0.827 437 L CB 1.630 43.595 42.059 -0.156 0.000 1.317 437 L HN 0.702 nan 8.230 nan 0.000 0.407 438 L N 1.889 123.072 121.223 -0.067 0.000 2.439 438 L HA 0.366 4.706 4.340 0.000 0.000 0.269 438 L C 1.090 177.929 176.870 -0.053 0.000 1.179 438 L CA 0.183 54.994 54.840 -0.049 0.000 0.828 438 L CB 0.791 42.825 42.059 -0.042 0.000 1.106 438 L HN 0.855 nan 8.230 nan 0.000 0.467 439 T N -0.518 114.018 114.554 -0.031 0.000 2.802 439 T HA 0.255 4.605 4.350 0.000 0.000 0.305 439 T C 1.371 176.058 174.700 -0.021 0.000 1.053 439 T CA -0.108 61.979 62.100 -0.021 0.000 1.058 439 T CB 0.435 69.298 68.868 -0.009 0.000 0.988 439 T HN 0.644 nan 8.240 nan 0.000 0.539 440 A N 1.440 124.253 122.820 -0.012 0.000 2.032 440 A HA -0.115 4.205 4.320 0.000 0.000 0.221 440 A C 1.902 179.482 177.584 -0.006 0.000 1.165 440 A CA 1.754 53.787 52.037 -0.007 0.000 0.645 440 A CB -0.856 18.147 19.000 0.005 0.000 0.807 440 A HN 0.995 nan 8.150 nan 0.000 0.453 441 D N -2.197 118.200 120.400 -0.005 0.000 2.349 441 D HA 0.108 4.748 4.640 0.000 0.000 0.214 441 D C 0.777 177.073 176.300 -0.007 0.000 1.063 441 D CA 0.359 54.356 54.000 -0.004 0.000 0.847 441 D CB -0.587 40.212 40.800 -0.002 0.000 0.933 441 D HN 0.438 nan 8.370 nan 0.000 0.513 442 M N 0.118 119.711 119.600 -0.011 0.000 2.818 442 M HA -0.253 4.227 4.480 0.000 0.000 0.194 442 M C 1.024 177.318 176.300 -0.010 0.000 0.586 442 M CA 0.932 56.224 55.300 -0.013 0.000 0.664 442 M CB -2.066 30.527 32.600 -0.012 0.000 2.418 442 M HN 0.285 nan 8.290 nan 0.000 0.517 443 S N 0.048 115.743 115.700 -0.008 0.000 2.478 443 S HA 0.138 4.608 4.470 0.000 0.000 0.222 443 S C 0.674 175.270 174.600 -0.006 0.000 1.008 443 S CA 0.568 58.765 58.200 -0.006 0.000 0.928 443 S CB 0.347 63.545 63.200 -0.004 0.000 0.781 443 S HN 0.750 nan 8.310 nan 0.000 0.518 444 R N -0.805 119.691 120.500 -0.007 0.000 2.762 444 R HA 0.547 4.887 4.340 0.000 0.000 0.271 444 R C -1.475 174.819 176.300 -0.009 0.000 1.038 444 R CA -1.239 54.857 56.100 -0.006 0.000 0.906 444 R CB 0.684 30.982 30.300 -0.003 0.000 1.259 444 R HN -0.080 nan 8.270 nan 0.000 0.457 445 R N 1.231 121.727 120.500 -0.007 0.000 2.390 445 R HA 0.206 4.546 4.340 0.000 0.000 0.291 445 R C -0.380 175.918 176.300 -0.002 0.000 1.070 445 R CA -0.509 55.586 56.100 -0.008 0.000 1.014 445 R CB 0.841 31.139 30.300 -0.004 0.000 1.007 445 R HN 0.362 nan 8.270 nan 0.000 0.466 446 K N 1.633 122.030 120.400 -0.005 0.000 2.527 446 K HA -0.051 4.270 4.320 0.000 0.000 0.278 446 K C 0.608 177.222 176.600 0.024 0.000 0.981 446 K CA 0.425 56.719 56.287 0.010 0.000 1.009 446 K CB 0.306 32.812 32.500 0.010 0.000 0.895 446 K HN 0.617 nan 8.250 nan 0.000 0.493 447 T N -0.271 114.303 114.554 0.033 0.000 2.795 447 T HA 0.008 4.358 4.350 0.000 0.000 0.314 447 T C 1.434 176.175 174.700 0.069 0.000 1.069 447 T CA -0.528 61.597 62.100 0.041 0.000 1.071 447 T CB 0.536 69.425 68.868 0.036 0.000 0.988 447 T HN 0.629 nan 8.240 nan 0.000 0.543 448 I N 1.352 121.968 120.570 0.076 0.000 2.264 448 I HA -0.079 4.091 4.170 0.000 0.000 0.248 448 I C 2.427 178.646 176.117 0.170 0.000 1.111 448 I CA 1.984 63.353 61.300 0.115 0.000 1.382 448 I CB -1.005 37.058 38.000 0.106 0.000 1.060 448 I HN 0.955 nan 8.210 nan 0.000 0.418 449 G N 0.179 109.055 108.800 0.126 0.000 2.476 449 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 449 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 449 G C 1.585 176.609 174.900 0.207 0.000 1.164 449 G CA 0.829 46.013 45.100 0.140 0.000 0.768 449 G HN 0.540 nan 8.290 nan 0.000 0.560 450 G N 0.147 109.034 108.800 0.146 0.000 2.422 450 G HA2 -0.115 3.845 3.960 0.000 0.000 0.218 450 G HA3 -0.115 3.845 3.960 0.000 0.000 0.218 450 G C 1.793 176.821 174.900 0.213 0.000 1.146 450 G CA 1.203 46.394 45.100 0.151 0.000 0.769 450 G HN 0.349 nan 8.290 nan 0.000 0.547 451 V N 0.295 120.332 119.914 0.205 0.000 2.295 451 V HA -0.157 3.963 4.120 0.000 0.000 0.246 451 V C 2.320 178.622 176.094 0.348 0.000 1.049 451 V CA 1.874 64.318 62.300 0.240 0.000 1.024 451 V CB -0.654 31.272 31.823 0.173 0.000 0.648 451 V HN 0.390 nan 8.190 nan 0.000 0.447 452 F N 0.276 120.347 119.950 0.201 0.000 2.161 452 F HA -0.246 4.281 4.527 0.000 0.000 0.300 452 F C 2.417 178.366 175.800 0.248 0.000 1.089 452 F CA 1.993 60.122 58.000 0.216 0.000 1.282 452 F CB -0.379 38.758 39.000 0.229 0.000 1.010 452 F HN 0.154 nan 8.300 nan 0.000 0.485 453 C N -0.523 119.051 119.300 0.456 0.000 2.446 453 C HA -0.172 4.288 4.460 0.000 0.000 0.277 453 C C 2.520 177.689 174.990 0.298 0.000 1.275 453 C CA 1.070 60.326 59.018 0.396 0.000 1.727 453 C CB -1.623 26.317 27.740 0.333 0.000 2.010 453 C HN 0.688 nan 8.230 nan 0.000 0.486 454 Y N 1.401 121.791 120.300 0.150 0.000 2.128 454 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 454 Y C 2.125 178.037 175.900 0.019 0.000 1.154 454 Y CA 1.520 59.668 58.100 0.079 0.000 1.149 454 Y CB -0.665 37.831 38.460 0.059 0.000 0.976 454 Y HN 0.119 nan 8.280 nan 0.000 0.505 455 L N 0.008 121.119 121.223 -0.187 0.000 2.079 455 L HA -0.200 4.140 4.340 0.000 0.000 0.210 455 L C 2.406 179.091 176.870 -0.307 0.000 1.081 455 L CA 1.541 56.184 54.840 -0.327 0.000 0.752 455 L CB -1.504 40.470 42.059 -0.141 0.000 0.896 455 L HN 0.490 nan 8.230 nan 0.000 0.433 456 L N -0.452 120.643 121.223 -0.214 0.000 2.093 456 L HA -0.188 4.152 4.340 0.000 0.000 0.208 456 L C 2.501 179.347 176.870 -0.041 0.000 1.085 456 L CA 1.721 56.501 54.840 -0.100 0.000 0.755 456 L CB -0.635 41.461 42.059 0.062 0.000 0.904 456 L HN 0.253 nan 8.230 nan 0.000 0.435 457 K N -1.430 118.902 120.400 -0.113 0.000 2.148 457 K HA -0.164 4.156 4.320 0.000 0.000 0.204 457 K C 2.026 178.383 176.600 -0.405 0.000 1.050 457 K CA 0.966 56.987 56.287 -0.443 0.000 0.942 457 K CB 0.020 32.285 32.500 -0.392 0.000 0.724 457 K HN 0.327 nan 8.250 nan 0.000 0.446 458 Q N 0.672 120.233 119.800 -0.399 0.000 2.170 458 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 458 Q C 2.068 177.927 176.000 -0.235 0.000 0.976 458 Q CA 1.062 56.654 55.803 -0.350 0.000 0.858 458 Q CB -0.091 28.392 28.738 -0.425 0.000 0.907 458 Q HN 0.416 nan 8.270 nan 0.000 0.433 459 L N -0.419 120.683 121.223 -0.202 0.000 2.141 459 L HA -0.142 4.198 4.340 0.000 0.000 0.209 459 L C 2.307 179.100 176.870 -0.128 0.000 1.094 459 L CA 0.619 55.379 54.840 -0.133 0.000 0.763 459 L CB -0.486 41.519 42.059 -0.090 0.000 0.908 459 L HN 0.021 nan 8.230 nan 0.000 0.437 460 V N 0.140 119.938 119.914 -0.192 0.000 2.358 460 V HA -0.248 3.872 4.120 0.000 0.000 0.246 460 V C 2.810 178.788 176.094 -0.193 0.000 1.047 460 V CA 1.693 63.863 62.300 -0.216 0.000 1.035 460 V CB -0.926 30.646 31.823 -0.418 0.000 0.658 460 V HN 0.464 nan 8.190 nan 0.000 0.452 461 A N -0.258 122.431 122.820 -0.217 0.000 1.940 461 A HA -0.214 4.106 4.320 0.000 0.000 0.219 461 A C 2.024 179.538 177.584 -0.116 0.000 1.176 461 A CA 1.713 53.651 52.037 -0.164 0.000 0.631 461 A CB -0.353 18.546 19.000 -0.168 0.000 0.814 461 A HN 0.554 nan 8.150 nan 0.000 0.446 462 E N -0.143 119.991 120.200 -0.110 0.000 2.476 462 E HA 0.017 4.367 4.350 0.000 0.000 0.191 462 E C -0.524 176.039 176.600 -0.062 0.000 1.064 462 E CA 0.333 56.686 56.400 -0.078 0.000 0.866 462 E CB -0.135 29.520 29.700 -0.074 0.000 0.952 462 E HN 0.541 nan 8.360 nan 0.000 0.492 463 D N 0.756 121.116 120.400 -0.068 0.000 2.945 463 D HA -0.183 4.457 4.640 0.000 0.000 0.225 463 D C 0.975 177.255 176.300 -0.034 0.000 1.158 463 D CA 0.540 54.511 54.000 -0.048 0.000 0.805 463 D CB -0.590 40.187 40.800 -0.037 0.000 1.098 463 D HN 0.280 nan 8.370 nan 0.000 0.426 464 Q N -0.517 119.260 119.800 -0.039 0.000 2.302 464 Q HA 0.113 4.454 4.340 0.000 0.000 0.202 464 Q C 1.493 177.489 176.000 -0.007 0.000 0.936 464 Q CA 0.751 56.539 55.803 -0.025 0.000 0.886 464 Q CB 0.654 29.371 28.738 -0.035 0.000 0.986 464 Q HN 0.700 nan 8.270 nan 0.000 0.487 465 I N -2.081 118.488 120.570 -0.002 0.000 2.608 465 I HA 0.481 4.652 4.170 0.000 0.000 0.295 465 I C 0.041 176.179 176.117 0.036 0.000 1.049 465 I CA -1.102 60.220 61.300 0.036 0.000 1.063 465 I CB 2.207 40.256 38.000 0.082 0.000 1.248 465 I HN -0.202 nan 8.210 nan 0.000 0.424 466 T N 1.571 116.159 114.554 0.058 0.000 2.874 466 T HA 0.451 4.801 4.350 0.000 0.000 0.281 466 T C 1.035 175.798 174.700 0.105 0.000 0.994 466 T CA -0.486 61.646 62.100 0.054 0.000 1.015 466 T CB 1.501 70.397 68.868 0.046 0.000 1.028 466 T HN 0.666 nan 8.240 nan 0.000 0.523 467 I N 0.657 121.278 120.570 0.086 0.000 2.226 467 I HA -0.182 3.988 4.170 0.000 0.000 0.245 467 I C 3.085 179.327 176.117 0.210 0.000 1.100 467 I CA 1.401 62.786 61.300 0.143 0.000 1.374 467 I CB -0.316 37.733 38.000 0.082 0.000 1.057 467 I HN 0.806 nan 8.210 nan 0.000 0.413 468 Q N 0.857 120.743 119.800 0.143 0.000 2.135 468 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 468 Q C 1.927 178.037 176.000 0.183 0.000 0.981 468 Q CA 1.748 57.634 55.803 0.139 0.000 0.856 468 Q CB 0.024 28.812 28.738 0.082 0.000 0.902 468 Q HN 0.578 nan 8.270 nan 0.000 0.425 469 E N -0.325 119.988 120.200 0.189 0.000 2.106 469 E HA -0.171 4.179 4.350 0.000 0.000 0.192 469 E C 1.645 178.420 176.600 0.291 0.000 0.984 469 E CA 0.856 57.396 56.400 0.233 0.000 0.806 469 E CB -0.353 29.452 29.700 0.174 0.000 0.750 469 E HN 0.544 nan 8.360 nan 0.000 0.458 470 W N 2.141 123.496 121.300 0.091 0.000 2.363 470 W HA -0.123 4.537 4.660 0.000 0.000 0.296 470 W C 1.381 177.955 176.519 0.092 0.000 1.212 470 W CA 1.096 58.488 57.345 0.079 0.000 1.260 470 W CB -0.185 29.306 29.460 0.052 0.000 1.131 470 W HN 0.057 nan 8.180 nan 0.000 0.530 471 N N -0.173 118.596 118.700 0.116 0.000 2.216 471 N HA -0.220 4.520 4.740 0.000 0.000 0.183 471 N C 1.689 177.202 175.510 0.004 0.000 1.017 471 N CA 1.464 54.512 53.050 -0.002 0.000 0.861 471 N CB -0.744 37.810 38.487 0.111 0.000 0.986 471 N HN 0.179 nan 8.380 nan 0.000 0.428 472 Y N 2.121 122.412 120.300 -0.016 0.000 2.181 472 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 472 Y C 2.083 177.962 175.900 -0.035 0.000 1.146 472 Y CA 1.173 59.263 58.100 -0.015 0.000 1.164 472 Y CB -0.448 38.015 38.460 0.005 0.000 0.982 472 Y HN -0.054 nan 8.280 nan 0.000 0.515 473 I N -0.014 120.393 120.570 -0.272 0.000 2.315 473 I HA -0.253 3.918 4.170 0.000 0.000 0.248 473 I C 2.347 178.347 176.117 -0.194 0.000 1.117 473 I CA 1.388 62.489 61.300 -0.332 0.000 1.404 473 I CB -0.299 37.600 38.000 -0.168 0.000 1.071 473 I HN 0.140 nan 8.210 nan 0.000 0.419 474 R N -0.423 119.908 120.500 -0.282 0.000 2.254 474 R HA 0.165 4.506 4.340 0.000 0.000 0.195 474 R C 0.536 176.718 176.300 -0.196 0.000 0.957 474 R CA 0.359 56.287 56.100 -0.287 0.000 1.024 474 R CB 0.385 30.308 30.300 -0.629 0.000 0.952 474 R HN 0.413 nan 8.270 nan 0.000 0.484 475 Q N 0.000 119.703 119.800 -0.162 0.000 2.315 475 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 475 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 475 Q CB 0.000 28.694 28.738 -0.074 0.000 1.108 475 Q HN 0.000 nan 8.270 nan 0.000 0.481