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_C 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 0.000 176.299 176.300 -0.001 0.000 2.045 387 D CA 0.000 54.001 54.000 0.001 0.000 0.868 387 D CB 0.000 40.801 40.800 0.002 0.000 0.688 388 T N -0.483 114.070 114.554 -0.001 0.000 3.048 388 T HA 0.040 4.390 4.350 0.000 0.000 0.254 388 T C 1.442 176.140 174.700 -0.003 0.000 0.942 388 T CA 0.327 62.425 62.100 -0.002 0.000 0.931 388 T CB 0.187 69.054 68.868 -0.001 0.000 1.220 388 T HN 0.039 nan 8.240 nan 0.000 0.503 389 M N 1.849 121.449 119.600 0.000 0.000 2.374 389 M HA 0.211 4.691 4.480 0.000 0.000 0.264 389 M C 1.504 177.803 176.300 -0.001 0.000 1.067 389 M CA 1.615 56.916 55.300 0.002 0.000 1.103 389 M CB -0.393 32.210 32.600 0.005 0.000 1.402 389 M HN 0.268 nan 8.290 nan 0.000 0.444 390 E N -1.294 118.905 120.200 -0.002 0.000 2.170 390 E HA -0.033 4.317 4.350 0.000 0.000 0.191 390 E C 1.865 178.457 176.600 -0.014 0.000 0.981 390 E CA 0.965 57.362 56.400 -0.005 0.000 0.830 390 E CB 0.019 29.718 29.700 -0.001 0.000 0.775 390 E HN 0.468 nan 8.360 nan 0.000 0.470 391 S N 1.167 116.859 115.700 -0.013 0.000 2.370 391 S HA -0.160 4.310 4.470 0.000 0.000 0.226 391 S C 2.031 176.615 174.600 -0.027 0.000 1.033 391 S CA 0.983 59.172 58.200 -0.019 0.000 1.011 391 S CB -0.149 63.042 63.200 -0.014 0.000 0.852 391 S HN 0.184 nan 8.310 nan 0.000 0.457 392 I N 0.895 121.452 120.570 -0.021 0.000 2.233 392 I HA -0.104 4.066 4.170 0.000 0.000 0.243 392 I C 2.186 178.281 176.117 -0.036 0.000 1.093 392 I CA 0.702 61.988 61.300 -0.024 0.000 1.380 392 I CB -0.431 37.562 38.000 -0.011 0.000 1.067 392 I HN 0.115 nan 8.210 nan 0.000 0.413 393 V N 0.768 120.665 119.914 -0.029 0.000 2.295 393 V HA -0.288 3.832 4.120 0.000 0.000 0.246 393 V C 2.433 178.479 176.094 -0.081 0.000 1.049 393 V CA 1.695 63.972 62.300 -0.038 0.000 1.024 393 V CB -0.658 31.160 31.823 -0.008 0.000 0.648 393 V HN 0.356 nan 8.190 nan 0.000 0.447 394 L N 1.238 122.420 121.223 -0.068 0.000 1.978 394 L HA -0.243 4.097 4.340 0.000 0.000 0.218 394 L C 2.222 179.023 176.870 -0.116 0.000 1.075 394 L CA 2.338 57.126 54.840 -0.087 0.000 0.767 394 L CB -1.125 40.899 42.059 -0.059 0.000 0.890 394 L HN 0.347 nan 8.230 nan 0.000 0.434 395 N N -1.069 117.576 118.700 -0.093 0.000 2.142 395 N HA -0.138 4.602 4.740 0.000 0.000 0.186 395 N C 1.751 177.181 175.510 -0.134 0.000 1.023 395 N CA 1.820 54.813 53.050 -0.095 0.000 0.852 395 N CB -0.838 37.612 38.487 -0.062 0.000 0.998 395 N HN 0.443 nan 8.380 nan 0.000 0.424 396 T N 2.032 116.502 114.554 -0.140 0.000 2.635 396 T HA -0.062 4.288 4.350 0.000 0.000 0.267 396 T C 2.061 176.511 174.700 -0.417 0.000 1.040 396 T CA 0.995 62.979 62.100 -0.193 0.000 1.156 396 T CB -0.286 68.502 68.868 -0.133 0.000 0.863 396 T HN 0.193 nan 8.240 nan 0.000 0.430 397 I N 0.604 120.882 120.570 -0.487 0.000 2.252 397 I HA -0.140 4.030 4.170 0.000 0.000 0.245 397 I C 2.514 178.332 176.117 -0.498 0.000 1.102 397 I CA 0.852 61.712 61.300 -0.734 0.000 1.385 397 I CB -0.570 37.135 38.000 -0.492 0.000 1.064 397 I HN 0.092 nan 8.210 nan 0.000 0.414 398 V N 0.765 120.498 119.914 -0.302 0.000 2.287 398 V HA -0.310 3.810 4.120 0.000 0.000 0.248 398 V C 2.548 178.546 176.094 -0.160 0.000 1.053 398 V CA 2.623 64.806 62.300 -0.195 0.000 1.027 398 V CB -0.917 30.832 31.823 -0.124 0.000 0.646 398 V HN 0.473 nan 8.190 nan 0.000 0.447 399 T N 0.057 114.520 114.554 -0.151 0.000 2.777 399 T HA -0.096 4.254 4.350 0.000 0.000 0.266 399 T C 1.861 176.513 174.700 -0.080 0.000 1.040 399 T CA 1.460 63.503 62.100 -0.095 0.000 1.141 399 T CB -0.612 68.213 68.868 -0.071 0.000 0.868 399 T HN 0.629 nan 8.240 nan 0.000 0.444 400 G N 1.180 109.891 108.800 -0.148 0.000 2.432 400 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 400 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 400 G C 1.309 176.255 174.900 0.076 0.000 1.135 400 G CA 0.411 45.515 45.100 0.008 0.000 0.767 400 G HN 0.476 nan 8.290 nan 0.000 0.550 401 L N -0.420 120.766 121.223 -0.063 0.000 2.567 401 L HA 0.175 4.515 4.340 0.000 0.000 0.225 401 L C 0.671 177.529 176.870 -0.021 0.000 1.119 401 L CA -0.296 54.527 54.840 -0.028 0.000 0.871 401 L CB -0.303 41.669 42.059 -0.146 0.000 1.036 401 L HN 0.155 nan 8.230 nan 0.000 0.459 407 E N 1.154 121.355 120.200 0.002 0.000 2.077 407 E HA -0.107 4.243 4.350 0.000 0.000 0.193 407 E C 1.516 178.105 176.600 -0.018 0.000 0.989 407 E CA 1.451 57.842 56.400 -0.015 0.000 0.800 407 E CB -0.141 29.547 29.700 -0.020 0.000 0.746 407 E HN 0.383 nan 8.360 nan 0.000 0.452 408 F N 1.348 121.242 119.950 -0.093 0.000 2.134 408 F HA -0.207 4.320 4.527 0.000 0.000 0.299 408 F C 2.000 177.771 175.800 -0.047 0.000 1.097 408 F CA 1.125 59.069 58.000 -0.094 0.000 1.264 408 F CB -0.071 38.882 39.000 -0.078 0.000 1.001 408 F HN -0.060 nan 8.300 nan 0.000 0.479 409 I N 0.711 121.136 120.570 -0.241 0.000 2.406 409 I HA -0.136 4.034 4.170 0.000 0.000 0.249 409 I C 2.781 178.778 176.117 -0.201 0.000 1.122 409 I CA 1.215 62.331 61.300 -0.306 0.000 1.431 409 I CB -2.064 35.828 38.000 -0.180 0.000 1.087 409 I HN 0.256 nan 8.210 nan 0.000 0.424 410 A N 1.356 124.101 122.820 -0.126 0.000 1.917 410 A HA -0.248 4.072 4.320 0.000 0.000 0.219 410 A C 2.464 180.009 177.584 -0.065 0.000 1.182 410 A CA 1.754 53.747 52.037 -0.073 0.000 0.633 410 A CB -0.657 18.318 19.000 -0.043 0.000 0.819 410 A HN 0.360 nan 8.150 nan 0.000 0.448 411 R N -0.890 119.526 120.500 -0.140 0.000 2.092 411 R HA -0.047 4.293 4.340 0.000 0.000 0.231 411 R C 2.028 178.296 176.300 -0.054 0.000 1.119 411 R CA 1.294 57.322 56.100 -0.120 0.000 0.970 411 R CB -0.513 29.518 30.300 -0.448 0.000 0.864 411 R HN 0.424 nan 8.270 nan 0.000 0.440 412 V N 1.421 121.223 119.914 -0.187 0.000 2.295 412 V HA -0.243 3.877 4.120 0.000 0.000 0.246 412 V C 2.254 178.344 176.094 -0.006 0.000 1.049 412 V CA 1.736 63.977 62.300 -0.099 0.000 1.024 412 V CB -0.386 31.360 31.823 -0.128 0.000 0.648 412 V HN 0.250 nan 8.190 nan 0.000 0.447 413 I N -0.411 120.151 120.570 -0.013 0.000 2.163 413 I HA -0.287 3.883 4.170 0.000 0.000 0.243 413 I C 2.580 178.715 176.117 0.030 0.000 1.085 413 I CA 1.731 63.039 61.300 0.012 0.000 1.347 413 I CB -0.399 37.600 38.000 -0.002 0.000 1.044 413 I HN 0.248 nan 8.210 nan 0.000 0.408 414 K N -0.064 120.366 120.400 0.049 0.000 2.103 414 K HA -0.151 4.169 4.320 0.000 0.000 0.207 414 K C 2.052 178.691 176.600 0.065 0.000 1.048 414 K CA 1.905 58.235 56.287 0.072 0.000 0.930 414 K CB -0.159 32.425 32.500 0.139 0.000 0.716 414 K HN 0.368 nan 8.250 nan 0.000 0.444 415 T N 1.244 115.853 114.554 0.092 0.000 2.814 415 T HA -0.003 4.347 4.350 0.000 0.000 0.254 415 T C 1.800 176.527 174.700 0.044 0.000 1.037 415 T CA 1.168 63.313 62.100 0.075 0.000 1.143 415 T CB -0.010 68.936 68.868 0.129 0.000 0.866 415 T HN 0.338 nan 8.240 nan 0.000 0.431 416 I N -0.936 119.658 120.570 0.041 0.000 3.883 416 I HA 0.513 4.683 4.170 0.000 0.000 0.326 416 I C 0.890 177.021 176.117 0.024 0.000 1.283 416 I CA -0.180 61.137 61.300 0.028 0.000 1.161 416 I CB -0.601 37.412 38.000 0.023 0.000 1.012 416 I HN 0.312 nan 8.210 nan 0.000 0.421 417 G N 2.088 110.904 108.800 0.026 0.000 2.712 417 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 417 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 417 G C 0.441 175.359 174.900 0.029 0.000 1.321 417 G CA -0.034 45.079 45.100 0.023 0.000 0.813 417 G HN 0.529 nan 8.290 nan 0.000 0.599 418 S N -0.272 115.444 115.700 0.026 0.000 2.402 418 S HA -0.136 4.334 4.470 0.000 0.000 0.229 418 S C 2.032 176.658 174.600 0.043 0.000 1.021 418 S CA 1.844 60.063 58.200 0.031 0.000 0.974 418 S CB -0.158 63.054 63.200 0.021 0.000 0.800 418 S HN 0.948 nan 8.310 nan 0.000 0.484 419 Q N 1.323 121.145 119.800 0.036 0.000 2.002 419 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 419 Q C 2.454 178.483 176.000 0.048 0.000 0.988 419 Q CA 1.658 57.485 55.803 0.039 0.000 0.843 419 Q CB -0.083 28.671 28.738 0.027 0.000 0.908 419 Q HN 0.600 nan 8.270 nan 0.000 0.420 420 R N -0.603 119.922 120.500 0.040 0.000 2.115 420 R HA -0.010 4.330 4.340 0.000 0.000 0.226 420 R C 2.537 178.875 176.300 0.063 0.000 1.100 420 R CA 1.131 57.254 56.100 0.038 0.000 0.980 420 R CB -0.079 30.232 30.300 0.018 0.000 0.875 420 R HN 0.140 nan 8.270 nan 0.000 0.445 421 S N 1.328 117.079 115.700 0.084 0.000 2.365 421 S HA -0.145 4.325 4.470 0.000 0.000 0.225 421 S C 1.891 176.627 174.600 0.226 0.000 1.039 421 S CA 1.139 59.432 58.200 0.154 0.000 1.033 421 S CB -0.207 63.067 63.200 0.123 0.000 0.887 421 S HN 0.241 nan 8.310 nan 0.000 0.447 422 L N 1.127 122.452 121.223 0.171 0.000 2.046 422 L HA -0.177 4.163 4.340 0.000 0.000 0.208 422 L C 2.757 179.755 176.870 0.213 0.000 1.077 422 L CA 1.298 56.267 54.840 0.216 0.000 0.747 422 L CB -0.481 41.667 42.059 0.150 0.000 0.896 422 L HN 0.404 nan 8.230 nan 0.000 0.432 423 Q N -0.739 119.140 119.800 0.132 0.000 2.135 423 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 423 Q C 2.165 178.224 176.000 0.098 0.000 0.981 423 Q CA 1.355 57.211 55.803 0.088 0.000 0.856 423 Q CB -0.130 28.637 28.738 0.048 0.000 0.902 423 Q HN 0.321 nan 8.270 nan 0.000 0.425 424 L N -0.414 120.886 121.223 0.128 0.000 2.056 424 L HA -0.181 4.159 4.340 0.000 0.000 0.207 424 L C 2.115 179.181 176.870 0.328 0.000 1.078 424 L CA 1.642 56.541 54.840 0.098 0.000 0.749 424 L CB -0.686 41.324 42.059 -0.082 0.000 0.901 424 L HN 0.251 nan 8.230 nan 0.000 0.433 425 Y N 0.489 121.005 120.300 0.361 0.000 2.163 425 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 425 Y C 2.568 178.580 175.900 0.187 0.000 1.136 425 Y CA 2.116 60.414 58.100 0.330 0.000 1.147 425 Y CB -0.437 38.134 38.460 0.185 0.000 0.987 425 Y HN 0.429 nan 8.280 nan 0.000 0.509 426 E N -0.120 120.048 120.200 -0.055 0.000 2.058 426 E HA -0.262 4.088 4.350 0.000 0.000 0.194 426 E C 1.838 178.391 176.600 -0.078 0.000 0.997 426 E CA 1.556 57.863 56.400 -0.155 0.000 0.801 426 E CB -0.203 29.474 29.700 -0.039 0.000 0.746 426 E HN 0.507 nan 8.360 nan 0.000 0.450 427 N N 0.431 119.136 118.700 0.009 0.000 2.166 427 N HA -0.140 4.600 4.740 0.000 0.000 0.186 427 N C 1.681 177.219 175.510 0.047 0.000 1.019 427 N CA 1.260 54.325 53.050 0.024 0.000 0.856 427 N CB -0.437 38.066 38.487 0.027 0.000 0.993 427 N HN 0.253 nan 8.380 nan 0.000 0.426 428 A N 1.181 124.060 122.820 0.098 0.000 1.902 428 A HA -0.085 4.235 4.320 0.000 0.000 0.217 428 A C 2.320 179.937 177.584 0.056 0.000 1.181 428 A CA 1.188 53.313 52.037 0.146 0.000 0.623 428 A CB -0.457 18.732 19.000 0.315 0.000 0.818 428 A HN 0.191 nan 8.150 nan 0.000 0.443 429 M N -0.807 118.759 119.600 -0.056 0.000 2.159 429 M HA -0.162 4.318 4.480 0.000 0.000 0.263 429 M C 2.127 178.398 176.300 -0.048 0.000 1.063 429 M CA 1.617 56.855 55.300 -0.103 0.000 1.110 429 M CB -0.302 32.143 32.600 -0.258 0.000 1.374 429 M HN 0.359 nan 8.290 nan 0.000 0.411 430 K N -0.237 120.142 120.400 -0.035 0.000 2.057 430 K HA -0.113 4.207 4.320 0.000 0.000 0.207 430 K C 1.856 178.459 176.600 0.005 0.000 1.049 430 K CA 1.269 57.548 56.287 -0.014 0.000 0.931 430 K CB -0.327 32.169 32.500 -0.007 0.000 0.714 430 K HN 0.171 nan 8.250 nan 0.000 0.440 431 V N 2.130 122.058 119.914 0.024 0.000 2.287 431 V HA -0.238 3.882 4.120 0.000 0.000 0.248 431 V C 2.240 178.348 176.094 0.024 0.000 1.053 431 V CA 1.753 64.074 62.300 0.035 0.000 1.027 431 V CB -0.400 31.464 31.823 0.068 0.000 0.646 431 V HN 0.303 nan 8.190 nan 0.000 0.447 432 E N 0.373 120.588 120.200 0.024 0.000 2.077 432 E HA -0.183 4.167 4.350 0.000 0.000 0.193 432 E C 2.087 178.691 176.600 0.007 0.000 0.989 432 E CA 1.141 57.553 56.400 0.018 0.000 0.800 432 E CB -0.508 29.206 29.700 0.023 0.000 0.746 432 E HN 0.603 nan 8.360 nan 0.000 0.452 433 N N 0.655 119.355 118.700 -0.000 0.000 2.223 433 N HA -0.070 4.670 4.740 0.000 0.000 0.185 433 N C 1.441 176.951 175.510 0.000 0.000 1.016 433 N CA 0.623 53.671 53.050 -0.003 0.000 0.863 433 N CB -0.252 38.229 38.487 -0.009 0.000 0.983 433 N HN -0.056 nan 8.380 nan 0.000 0.429 434 S N -0.596 115.105 115.700 0.003 0.000 2.720 434 S HA 0.233 4.703 4.470 0.000 0.000 0.222 434 S C 1.220 175.820 174.600 0.001 0.000 0.958 434 S CA 0.464 58.666 58.200 0.003 0.000 0.943 434 S CB -0.121 63.082 63.200 0.005 0.000 0.779 434 S HN 0.598 nan 8.310 nan 0.000 0.526 435 G N 0.758 109.559 108.800 0.001 0.000 2.131 435 G HA2 0.080 4.040 3.960 0.000 0.000 0.223 435 G HA3 0.080 4.040 3.960 0.000 0.000 0.223 435 G C 0.586 175.485 174.900 -0.002 0.000 0.990 435 G CA -0.185 44.915 45.100 -0.001 0.000 0.671 435 G HN 1.235 nan 8.290 nan 0.000 0.521 436 G N -1.478 107.322 108.800 0.001 0.000 2.693 436 G HA2 0.124 4.084 3.960 0.000 0.000 0.226 436 G HA3 0.124 4.084 3.960 0.000 0.000 0.226 436 G C -0.269 174.618 174.900 -0.021 0.000 1.354 436 G CA -0.026 45.073 45.100 -0.001 0.000 0.873 436 G HN 1.347 nan 8.290 nan 0.000 0.562 437 L N -1.016 120.185 121.223 -0.037 0.000 2.350 437 L HA 0.663 5.003 4.340 0.000 0.000 0.260 437 L C -0.180 176.653 176.870 -0.062 0.000 1.015 437 L CA -1.268 53.525 54.840 -0.078 0.000 0.821 437 L CB 1.729 43.691 42.059 -0.161 0.000 1.370 437 L HN 0.535 nan 8.230 nan 0.000 0.416 438 L N 0.687 121.868 121.223 -0.068 0.000 2.375 438 L HA 0.385 4.725 4.340 0.000 0.000 0.271 438 L C 0.834 177.671 176.870 -0.055 0.000 1.107 438 L CA -0.012 54.799 54.840 -0.049 0.000 0.806 438 L CB 1.240 43.274 42.059 -0.041 0.000 1.146 438 L HN 0.752 nan 8.230 nan 0.000 0.447 439 T N -0.848 113.686 114.554 -0.032 0.000 2.734 439 T HA 0.227 4.577 4.350 0.000 0.000 0.314 439 T C 1.317 176.002 174.700 -0.025 0.000 1.057 439 T CA -0.008 62.078 62.100 -0.024 0.000 1.047 439 T CB 0.337 69.198 68.868 -0.010 0.000 0.991 439 T HN 0.633 nan 8.240 nan 0.000 0.540 440 A N 1.021 123.832 122.820 -0.016 0.000 2.019 440 A HA -0.067 4.253 4.320 0.000 0.000 0.219 440 A C 1.992 179.570 177.584 -0.009 0.000 1.164 440 A CA 1.504 53.534 52.037 -0.012 0.000 0.644 440 A CB -0.785 18.216 19.000 0.001 0.000 0.805 440 A HN 0.984 nan 8.150 nan 0.000 0.449 441 D N -1.914 118.481 120.400 -0.007 0.000 2.340 441 D HA 0.031 4.671 4.640 0.000 0.000 0.220 441 D C 0.807 177.102 176.300 -0.008 0.000 1.039 441 D CA 0.438 54.434 54.000 -0.006 0.000 0.866 441 D CB -0.470 40.328 40.800 -0.003 0.000 0.913 441 D HN 0.419 nan 8.370 nan 0.000 0.523 442 M N 0.324 119.917 119.600 -0.012 0.000 2.751 442 M HA -0.247 4.233 4.480 0.000 0.000 0.199 442 M C 0.897 177.191 176.300 -0.011 0.000 0.550 442 M CA 0.879 56.170 55.300 -0.014 0.000 0.640 442 M CB -1.705 30.887 32.600 -0.014 0.000 2.351 442 M HN 0.294 nan 8.290 nan 0.000 0.613 443 S N -0.485 115.210 115.700 -0.008 0.000 2.470 443 S HA 0.179 4.649 4.470 0.000 0.000 0.222 443 S C 0.603 175.200 174.600 -0.006 0.000 1.024 443 S CA 0.373 58.569 58.200 -0.006 0.000 0.931 443 S CB 0.383 63.580 63.200 -0.004 0.000 0.791 443 S HN 0.737 nan 8.310 nan 0.000 0.513 444 R N -0.539 119.957 120.500 -0.007 0.000 2.766 444 R HA 0.560 4.901 4.340 0.000 0.000 0.270 444 R C -1.135 175.159 176.300 -0.008 0.000 1.035 444 R CA -1.198 54.899 56.100 -0.006 0.000 0.911 444 R CB 0.742 31.040 30.300 -0.003 0.000 1.243 444 R HN -0.131 nan 8.270 nan 0.000 0.460 445 R N 1.243 121.739 120.500 -0.006 0.000 2.643 445 R HA 0.113 4.453 4.340 0.000 0.000 0.270 445 R C -0.359 175.940 176.300 -0.002 0.000 1.061 445 R CA -0.048 56.048 56.100 -0.007 0.000 1.107 445 R CB 0.591 30.891 30.300 -0.001 0.000 0.999 445 R HN 0.424 nan 8.270 nan 0.000 0.460 446 K N 1.245 121.643 120.400 -0.003 0.000 2.382 446 K HA -0.008 4.312 4.320 0.000 0.000 0.275 446 K C 0.619 177.235 176.600 0.027 0.000 1.009 446 K CA 0.116 56.410 56.287 0.012 0.000 0.970 446 K CB 0.594 33.100 32.500 0.011 0.000 0.934 446 K HN 0.611 nan 8.250 nan 0.000 0.479 447 T N -0.344 114.230 114.554 0.034 0.000 2.734 447 T HA -0.006 4.344 4.350 0.000 0.000 0.314 447 T C 1.342 176.086 174.700 0.072 0.000 1.057 447 T CA -0.365 61.761 62.100 0.044 0.000 1.047 447 T CB 0.464 69.354 68.868 0.036 0.000 0.991 447 T HN 0.646 nan 8.240 nan 0.000 0.540 448 I N 0.933 121.552 120.570 0.082 0.000 2.493 448 I HA 0.095 4.265 4.170 0.000 0.000 0.254 448 I C 2.302 178.522 176.117 0.170 0.000 1.160 448 I CA 1.520 62.894 61.300 0.124 0.000 1.445 448 I CB -0.910 37.160 38.000 0.116 0.000 1.086 448 I HN 0.916 nan 8.210 nan 0.000 0.433 449 G N 0.388 109.261 108.800 0.123 0.000 2.440 449 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 449 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 449 G C 1.590 176.612 174.900 0.204 0.000 1.154 449 G CA 0.713 45.896 45.100 0.138 0.000 0.767 449 G HN 0.524 nan 8.290 nan 0.000 0.552 450 G N 0.182 109.070 108.800 0.147 0.000 2.408 450 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 450 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 450 G C 1.772 176.805 174.900 0.222 0.000 1.150 450 G CA 1.112 46.304 45.100 0.153 0.000 0.776 450 G HN 0.329 nan 8.290 nan 0.000 0.542 451 V N 0.320 120.367 119.914 0.222 0.000 2.295 451 V HA -0.148 3.972 4.120 0.000 0.000 0.246 451 V C 2.315 178.625 176.094 0.359 0.000 1.049 451 V CA 1.870 64.329 62.300 0.265 0.000 1.024 451 V CB -0.655 31.290 31.823 0.202 0.000 0.648 451 V HN 0.389 nan 8.190 nan 0.000 0.447 452 F N 0.350 120.424 119.950 0.206 0.000 2.161 452 F HA -0.257 4.270 4.527 0.000 0.000 0.300 452 F C 2.376 178.323 175.800 0.245 0.000 1.089 452 F CA 2.009 60.138 58.000 0.215 0.000 1.282 452 F CB -0.389 38.748 39.000 0.227 0.000 1.010 452 F HN 0.166 nan 8.300 nan 0.000 0.485 453 C N -0.685 118.869 119.300 0.424 0.000 2.457 453 C HA -0.149 4.311 4.460 0.000 0.000 0.278 453 C C 2.501 177.661 174.990 0.284 0.000 1.309 453 C CA 0.896 60.132 59.018 0.364 0.000 1.735 453 C CB -1.650 26.275 27.740 0.309 0.000 1.992 453 C HN 0.683 nan 8.230 nan 0.000 0.493 454 Y N 1.241 121.625 120.300 0.141 0.000 2.181 454 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 454 Y C 2.078 177.986 175.900 0.014 0.000 1.146 454 Y CA 1.392 59.537 58.100 0.074 0.000 1.164 454 Y CB -0.527 37.968 38.460 0.059 0.000 0.982 454 Y HN 0.112 nan 8.280 nan 0.000 0.515 455 L N -0.173 120.914 121.223 -0.228 0.000 2.093 455 L HA -0.137 4.203 4.340 0.000 0.000 0.208 455 L C 2.305 178.989 176.870 -0.310 0.000 1.085 455 L CA 1.298 55.929 54.840 -0.349 0.000 0.755 455 L CB -1.463 40.499 42.059 -0.161 0.000 0.904 455 L HN 0.449 nan 8.230 nan 0.000 0.435 456 L N -0.308 120.780 121.223 -0.225 0.000 2.072 456 L HA -0.168 4.172 4.340 0.000 0.000 0.205 456 L C 2.497 179.305 176.870 -0.103 0.000 1.079 456 L CA 1.709 56.475 54.840 -0.124 0.000 0.752 456 L CB -0.655 41.423 42.059 0.032 0.000 0.906 456 L HN 0.235 nan 8.230 nan 0.000 0.436 457 K N -1.390 118.913 120.400 -0.162 0.000 2.211 457 K HA -0.168 4.152 4.320 0.000 0.000 0.203 457 K C 1.967 178.292 176.600 -0.457 0.000 1.050 457 K CA 0.960 56.938 56.287 -0.516 0.000 0.945 457 K CB 0.047 32.330 32.500 -0.363 0.000 0.732 457 K HN 0.332 nan 8.250 nan 0.000 0.451 458 Q N 0.619 120.170 119.800 -0.416 0.000 2.224 458 Q HA -0.080 4.260 4.340 0.000 0.000 0.203 458 Q C 2.021 177.865 176.000 -0.259 0.000 0.970 458 Q CA 0.915 56.499 55.803 -0.365 0.000 0.865 458 Q CB -0.029 28.445 28.738 -0.440 0.000 0.922 458 Q HN 0.417 nan 8.270 nan 0.000 0.445 459 L N -0.471 120.613 121.223 -0.232 0.000 2.141 459 L HA -0.124 4.216 4.340 0.000 0.000 0.209 459 L C 2.223 178.997 176.870 -0.161 0.000 1.094 459 L CA 0.628 55.372 54.840 -0.159 0.000 0.763 459 L CB -0.385 41.607 42.059 -0.111 0.000 0.908 459 L HN 0.024 nan 8.230 nan 0.000 0.437 460 V N -0.020 119.746 119.914 -0.246 0.000 2.453 460 V HA -0.199 3.921 4.120 0.000 0.000 0.247 460 V C 2.737 178.694 176.094 -0.228 0.000 1.048 460 V CA 1.605 63.743 62.300 -0.270 0.000 1.049 460 V CB -0.834 30.668 31.823 -0.535 0.000 0.672 460 V HN 0.444 nan 8.190 nan 0.000 0.457 461 A N -0.096 122.578 122.820 -0.243 0.000 1.930 461 A HA -0.188 4.132 4.320 0.000 0.000 0.217 461 A C 2.004 179.513 177.584 -0.126 0.000 1.175 461 A CA 1.611 53.540 52.037 -0.179 0.000 0.627 461 A CB -0.373 18.519 19.000 -0.179 0.000 0.815 461 A HN 0.576 nan 8.150 nan 0.000 0.443 462 E N -0.025 120.102 120.200 -0.123 0.000 2.445 462 E HA 0.066 4.416 4.350 0.000 0.000 0.189 462 E C -0.597 175.960 176.600 -0.072 0.000 1.069 462 E CA 0.164 56.511 56.400 -0.088 0.000 0.871 462 E CB 0.118 29.767 29.700 -0.085 0.000 0.991 462 E HN 0.423 nan 8.360 nan 0.000 0.481 463 D N 0.213 120.566 120.400 -0.079 0.000 2.907 463 D HA -0.189 4.451 4.640 0.000 0.000 0.226 463 D C 0.801 177.074 176.300 -0.044 0.000 1.141 463 D CA 0.474 54.440 54.000 -0.057 0.000 0.779 463 D CB -0.711 40.063 40.800 -0.043 0.000 1.095 463 D HN 0.275 nan 8.370 nan 0.000 0.430 464 Q N -0.544 119.225 119.800 -0.052 0.000 2.297 464 Q HA 0.281 4.622 4.340 0.000 0.000 0.203 464 Q C 1.199 177.189 176.000 -0.016 0.000 0.931 464 Q CA 0.616 56.398 55.803 -0.035 0.000 0.885 464 Q CB 1.107 29.818 28.738 -0.045 0.000 0.991 464 Q HN 0.510 nan 8.270 nan 0.000 0.498 465 I N 1.277 121.838 120.570 -0.014 0.000 2.509 465 I HA 0.152 4.322 4.170 0.000 0.000 0.293 465 I C 0.322 176.456 176.117 0.029 0.000 1.020 465 I CA -0.669 60.649 61.300 0.030 0.000 1.088 465 I CB 2.130 40.172 38.000 0.069 0.000 1.267 465 I HN -0.040 nan 8.210 nan 0.000 0.430 466 T N 2.991 117.577 114.554 0.054 0.000 2.788 466 T HA 0.247 4.597 4.350 0.000 0.000 0.287 466 T C 1.412 176.176 174.700 0.106 0.000 1.007 466 T CA -0.633 61.499 62.100 0.054 0.000 1.005 466 T CB 1.037 69.935 68.868 0.050 0.000 1.012 466 T HN 0.300 nan 8.240 nan 0.000 0.530 467 I N 0.638 121.263 120.570 0.092 0.000 2.179 467 I HA -0.127 4.043 4.170 0.000 0.000 0.242 467 I C 2.747 178.989 176.117 0.209 0.000 1.088 467 I CA 1.455 62.849 61.300 0.156 0.000 1.357 467 I CB -1.608 36.456 38.000 0.106 0.000 1.051 467 I HN 0.674 nan 8.210 nan 0.000 0.409 468 Q N 0.952 120.835 119.800 0.137 0.000 2.077 468 Q HA -0.233 4.107 4.340 0.000 0.000 0.206 468 Q C 2.165 178.263 176.000 0.164 0.000 0.989 468 Q CA 1.841 57.719 55.803 0.125 0.000 0.853 468 Q CB -0.282 28.500 28.738 0.073 0.000 0.907 468 Q HN 0.513 nan 8.270 nan 0.000 0.418 469 E N -1.012 119.288 120.200 0.167 0.000 2.153 469 E HA -0.184 4.166 4.350 0.000 0.000 0.194 469 E C 1.605 178.380 176.600 0.293 0.000 0.988 469 E CA 0.733 57.256 56.400 0.205 0.000 0.811 469 E CB -0.366 29.425 29.700 0.153 0.000 0.746 469 E HN 0.543 nan 8.360 nan 0.000 0.466 470 W N 2.000 123.353 121.300 0.088 0.000 2.388 470 W HA -0.118 4.542 4.660 0.000 0.000 0.294 470 W C 1.421 177.999 176.519 0.099 0.000 1.212 470 W CA 0.963 58.358 57.345 0.083 0.000 1.271 470 W CB -0.130 29.361 29.460 0.053 0.000 1.126 470 W HN 0.055 nan 8.180 nan 0.000 0.535 471 N N 0.031 118.785 118.700 0.091 0.000 2.188 471 N HA -0.230 4.510 4.740 0.000 0.000 0.184 471 N C 1.659 177.170 175.510 0.002 0.000 1.018 471 N CA 1.616 54.651 53.050 -0.024 0.000 0.858 471 N CB -0.865 37.668 38.487 0.077 0.000 0.989 471 N HN 0.221 nan 8.380 nan 0.000 0.426 472 Y N 2.187 122.475 120.300 -0.021 0.000 2.145 472 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 472 Y C 2.217 178.098 175.900 -0.032 0.000 1.145 472 Y CA 1.269 59.359 58.100 -0.017 0.000 1.148 472 Y CB -0.532 37.930 38.460 0.004 0.000 0.981 472 Y HN -0.068 nan 8.280 nan 0.000 0.507 473 I N 0.212 120.691 120.570 -0.152 0.000 2.163 473 I HA -0.331 3.839 4.170 0.000 0.000 0.243 473 I C 2.475 178.507 176.117 -0.141 0.000 1.085 473 I CA 1.734 62.901 61.300 -0.223 0.000 1.347 473 I CB -0.358 37.601 38.000 -0.068 0.000 1.044 473 I HN 0.144 nan 8.210 nan 0.000 0.408 474 R N 0.138 120.490 120.500 -0.247 0.000 2.276 474 R HA 0.014 4.354 4.340 0.000 0.000 0.203 474 R C 0.119 176.306 176.300 -0.189 0.000 1.017 474 R CA 0.420 56.356 56.100 -0.274 0.000 1.010 474 R CB 0.184 30.131 30.300 -0.589 0.000 0.900 474 R HN 0.555 nan 8.270 nan 0.000 0.469 475 Q N 0.000 119.702 119.800 -0.163 0.000 2.315 475 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 475 Q CA 0.000 55.733 55.803 -0.117 0.000 1.022 475 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 475 Q HN 0.000 nan 8.270 nan 0.000 0.481