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_B DATA FIRST_RESID 388 DATA SEQUENCE TMESIVLNTI VTGLQXXXKE FIARVIKTIG SQRSLQLYEN AMKVENSGGL DATA SEQUENCE LTADMSRRKT IGGVFCYLLK QLVAEDQITI QEWNYIRQ 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 388 T HA 0.000 nan 4.350 nan 0.000 0.228 388 T C 0.000 174.697 174.700 -0.006 0.000 1.109 388 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 388 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 389 M N 2.161 121.759 119.600 -0.003 0.000 2.175 389 M HA 0.227 4.707 4.480 0.001 0.000 0.264 389 M C 1.691 177.987 176.300 -0.006 0.000 1.063 389 M CA 2.042 57.340 55.300 -0.003 0.000 1.119 389 M CB -0.360 32.241 32.600 0.002 0.000 1.377 389 M HN 0.337 nan 8.290 nan 0.000 0.415 390 E N -0.740 119.457 120.200 -0.005 0.000 2.058 390 E HA -0.223 4.127 4.350 0.001 0.000 0.194 390 E C 2.009 178.599 176.600 -0.017 0.000 0.997 390 E CA 1.793 58.188 56.400 -0.008 0.000 0.801 390 E CB -0.372 29.326 29.700 -0.004 0.000 0.746 390 E HN 0.687 nan 8.360 nan 0.000 0.450 391 S N 0.541 116.231 115.700 -0.016 0.000 2.402 391 S HA -0.123 4.347 4.470 0.001 0.000 0.229 391 S C 1.988 176.571 174.600 -0.029 0.000 1.021 391 S CA 0.748 58.935 58.200 -0.021 0.000 0.974 391 S CB -0.265 62.926 63.200 -0.015 0.000 0.800 391 S HN 0.183 nan 8.310 nan 0.000 0.484 392 I N 1.029 121.584 120.570 -0.025 0.000 2.286 392 I HA -0.060 4.110 4.170 0.001 0.000 0.245 392 I C 2.449 178.539 176.117 -0.045 0.000 1.104 392 I CA 0.693 61.975 61.300 -0.030 0.000 1.397 392 I CB -0.400 37.590 38.000 -0.018 0.000 1.072 392 I HN 0.179 nan 8.210 nan 0.000 0.417 393 V N 0.907 120.797 119.914 -0.041 0.000 2.287 393 V HA -0.301 3.819 4.120 0.001 0.000 0.248 393 V C 2.472 178.509 176.094 -0.096 0.000 1.053 393 V CA 1.838 64.104 62.300 -0.057 0.000 1.027 393 V CB -0.661 31.146 31.823 -0.026 0.000 0.646 393 V HN 0.358 nan 8.190 nan 0.000 0.447 394 L N 1.038 122.215 121.223 -0.076 0.000 1.978 394 L HA -0.243 4.098 4.340 0.001 0.000 0.218 394 L C 2.258 179.060 176.870 -0.114 0.000 1.075 394 L CA 2.229 57.015 54.840 -0.090 0.000 0.767 394 L CB -1.204 40.818 42.059 -0.061 0.000 0.890 394 L HN 0.338 nan 8.230 nan 0.000 0.434 395 N N -0.932 117.713 118.700 -0.091 0.000 2.069 395 N HA -0.165 4.576 4.740 0.001 0.000 0.191 395 N C 1.706 177.141 175.510 -0.125 0.000 1.031 395 N CA 2.092 55.089 53.050 -0.089 0.000 0.852 395 N CB -0.660 37.791 38.487 -0.061 0.000 1.018 395 N HN 0.492 nan 8.380 nan 0.000 0.423 396 T N 2.117 116.583 114.554 -0.147 0.000 2.684 396 T HA -0.026 4.325 4.350 0.001 0.000 0.267 396 T C 2.150 176.615 174.700 -0.391 0.000 1.036 396 T CA 0.830 62.809 62.100 -0.203 0.000 1.148 396 T CB -0.225 68.534 68.868 -0.181 0.000 0.863 396 T HN 0.191 nan 8.240 nan 0.000 0.436 397 I N 0.735 121.024 120.570 -0.467 0.000 2.179 397 I HA -0.161 4.010 4.170 0.001 0.000 0.242 397 I C 2.552 178.421 176.117 -0.412 0.000 1.088 397 I CA 0.978 61.884 61.300 -0.656 0.000 1.357 397 I CB -0.622 37.105 38.000 -0.455 0.000 1.051 397 I HN 0.089 nan 8.210 nan 0.000 0.409 398 V N 0.848 120.610 119.914 -0.254 0.000 2.255 398 V HA -0.321 3.799 4.120 0.001 0.000 0.247 398 V C 2.570 178.591 176.094 -0.121 0.000 1.051 398 V CA 2.687 64.892 62.300 -0.158 0.000 1.018 398 V CB -1.022 30.740 31.823 -0.101 0.000 0.641 398 V HN 0.489 nan 8.190 nan 0.000 0.445 399 T N 0.290 114.776 114.554 -0.113 0.000 2.665 399 T HA -0.203 4.148 4.350 0.001 0.000 0.268 399 T C 1.849 176.521 174.700 -0.048 0.000 1.035 399 T CA 1.779 63.837 62.100 -0.070 0.000 1.151 399 T CB -0.819 68.012 68.868 -0.061 0.000 0.862 399 T HN 0.641 nan 8.240 nan 0.000 0.438 400 G N 1.095 109.842 108.800 -0.088 0.000 2.402 400 G HA2 -0.079 3.882 3.960 0.001 0.000 0.216 400 G HA3 -0.079 3.882 3.960 0.001 0.000 0.216 400 G C 1.431 176.408 174.900 0.127 0.000 1.162 400 G CA 0.350 45.493 45.100 0.072 0.000 0.777 400 G HN 0.474 nan 8.290 nan 0.000 0.539 401 L N -0.636 120.593 121.223 0.011 0.000 2.376 401 L HA 0.142 4.482 4.340 0.001 0.000 0.219 401 L C 1.215 178.088 176.870 0.005 0.000 1.133 401 L CA 0.092 54.935 54.840 0.005 0.000 0.816 401 L CB -0.437 41.543 42.059 -0.132 0.000 0.933 401 L HN 0.365 nan 8.230 nan 0.000 0.449 407 E N 1.517 121.726 120.200 0.015 0.000 2.118 407 E HA -0.135 4.215 4.350 0.001 0.000 0.195 407 E C 1.452 178.055 176.600 0.004 0.000 0.992 407 E CA 1.446 57.847 56.400 0.001 0.000 0.804 407 E CB -0.199 29.500 29.700 -0.003 0.000 0.741 407 E HN 0.288 nan 8.360 nan 0.000 0.458 408 F N 0.404 120.307 119.950 -0.078 0.000 2.069 408 F HA -0.177 4.350 4.527 0.001 0.000 0.298 408 F C 1.885 177.666 175.800 -0.031 0.000 1.113 408 F CA 1.447 59.401 58.000 -0.077 0.000 1.214 408 F CB -0.451 38.513 39.000 -0.060 0.000 0.978 408 F HN 0.005 nan 8.300 nan 0.000 0.474 409 I N 0.562 120.928 120.570 -0.340 0.000 2.394 409 I HA -0.223 3.947 4.170 0.001 0.000 0.251 409 I C 2.643 178.628 176.117 -0.219 0.000 1.136 409 I CA 1.197 62.267 61.300 -0.384 0.000 1.425 409 I CB -0.860 36.995 38.000 -0.241 0.000 1.079 409 I HN 0.284 nan 8.210 nan 0.000 0.425 410 A N 0.746 123.486 122.820 -0.134 0.000 1.933 410 A HA -0.207 4.114 4.320 0.001 0.000 0.218 410 A C 2.402 179.958 177.584 -0.046 0.000 1.175 410 A CA 1.490 53.486 52.037 -0.069 0.000 0.628 410 A CB -0.499 18.479 19.000 -0.036 0.000 0.814 410 A HN 0.329 nan 8.150 nan 0.000 0.444 411 R N -0.656 119.786 120.500 -0.095 0.000 2.073 411 R HA -0.078 4.263 4.340 0.001 0.000 0.234 411 R C 2.055 178.361 176.300 0.009 0.000 1.134 411 R CA 1.437 57.515 56.100 -0.037 0.000 0.952 411 R CB -0.820 29.302 30.300 -0.296 0.000 0.850 411 R HN 0.366 nan 8.270 nan 0.000 0.433 412 V N 1.890 121.727 119.914 -0.128 0.000 2.252 412 V HA -0.293 3.827 4.120 0.001 0.000 0.249 412 V C 2.353 178.452 176.094 0.007 0.000 1.056 412 V CA 1.993 64.256 62.300 -0.061 0.000 1.022 412 V CB -0.485 31.263 31.823 -0.125 0.000 0.641 412 V HN 0.277 nan 8.190 nan 0.000 0.445 413 I N -0.595 119.967 120.570 -0.013 0.000 2.208 413 I HA -0.290 3.881 4.170 0.001 0.000 0.245 413 I C 2.518 178.653 176.117 0.030 0.000 1.097 413 I CA 1.765 63.071 61.300 0.010 0.000 1.363 413 I CB -0.395 37.600 38.000 -0.008 0.000 1.051 413 I HN 0.262 nan 8.210 nan 0.000 0.413 414 K N -0.204 120.226 120.400 0.050 0.000 2.283 414 K HA -0.082 4.238 4.320 0.001 0.000 0.202 414 K C 1.927 178.565 176.600 0.064 0.000 1.048 414 K CA 1.438 57.764 56.287 0.065 0.000 0.948 414 K CB -0.047 32.518 32.500 0.108 0.000 0.742 414 K HN 0.352 nan 8.250 nan 0.000 0.458 415 T N 0.848 115.456 114.554 0.090 0.000 2.939 415 T HA 0.034 4.385 4.350 0.001 0.000 0.254 415 T C 1.755 176.486 174.700 0.052 0.000 1.041 415 T CA 0.836 62.986 62.100 0.084 0.000 1.142 415 T CB 0.113 69.067 68.868 0.143 0.000 0.874 415 T HN 0.345 nan 8.240 nan 0.000 0.452 416 I N -1.681 118.917 120.570 0.047 0.000 4.154 416 I HA 0.610 4.781 4.170 0.001 0.000 0.334 416 I C 0.719 176.852 176.117 0.026 0.000 1.371 416 I CA -0.344 60.975 61.300 0.033 0.000 1.110 416 I CB 0.172 38.190 38.000 0.030 0.000 1.085 416 I HN 0.231 nan 8.210 nan 0.000 0.398 417 G N 1.320 110.136 108.800 0.027 0.000 2.712 417 G HA2 -0.221 3.740 3.960 0.001 0.000 0.686 417 G HA3 -0.221 3.740 3.960 0.001 0.000 0.686 417 G C 0.215 175.131 174.900 0.026 0.000 1.321 417 G CA -0.178 44.935 45.100 0.022 0.000 0.813 417 G HN 0.177 nan 8.290 nan 0.000 0.599 418 S N 0.264 115.977 115.700 0.021 0.000 2.365 418 S HA -0.215 4.255 4.470 0.001 0.000 0.225 418 S C 2.345 176.966 174.600 0.035 0.000 1.039 418 S CA 2.449 60.663 58.200 0.023 0.000 1.033 418 S CB -0.276 62.933 63.200 0.015 0.000 0.887 418 S HN 0.717 nan 8.310 nan 0.000 0.447 419 Q N 0.413 120.232 119.800 0.031 0.000 2.046 419 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 419 Q C 2.494 178.521 176.000 0.045 0.000 0.975 419 Q CA 1.083 56.908 55.803 0.036 0.000 0.836 419 Q CB -0.151 28.603 28.738 0.026 0.000 0.896 419 Q HN 0.434 nan 8.270 nan 0.000 0.428 420 R N -0.078 120.444 120.500 0.037 0.000 2.115 420 R HA -0.028 4.313 4.340 0.001 0.000 0.230 420 R C 2.463 178.798 176.300 0.058 0.000 1.111 420 R CA 1.151 57.273 56.100 0.035 0.000 0.976 420 R CB -0.088 30.223 30.300 0.019 0.000 0.870 420 R HN 0.074 nan 8.270 nan 0.000 0.445 421 S N 0.959 116.704 115.700 0.075 0.000 2.368 421 S HA -0.108 4.362 4.470 0.001 0.000 0.225 421 S C 1.705 176.420 174.600 0.192 0.000 1.030 421 S CA 0.914 59.192 58.200 0.130 0.000 0.999 421 S CB -0.125 63.136 63.200 0.102 0.000 0.844 421 S HN 0.106 nan 8.310 nan 0.000 0.459 422 L N 1.817 123.127 121.223 0.145 0.000 2.072 422 L HA -0.010 4.330 4.340 0.001 0.000 0.205 422 L C 2.294 179.285 176.870 0.201 0.000 1.079 422 L CA 1.636 56.588 54.840 0.188 0.000 0.752 422 L CB -0.842 41.290 42.059 0.122 0.000 0.906 422 L HN 0.298 nan 8.230 nan 0.000 0.436 423 Q N -1.032 118.842 119.800 0.123 0.000 2.124 423 Q HA -0.230 4.110 4.340 0.001 0.000 0.202 423 Q C 2.315 178.368 176.000 0.088 0.000 0.977 423 Q CA 1.433 57.288 55.803 0.086 0.000 0.850 423 Q CB -0.270 28.496 28.738 0.047 0.000 0.901 423 Q HN 0.486 nan 8.270 nan 0.000 0.429 424 L N -0.167 121.119 121.223 0.104 0.000 1.994 424 L HA -0.235 4.105 4.340 0.001 0.000 0.208 424 L C 2.483 179.480 176.870 0.212 0.000 1.071 424 L CA 1.558 56.434 54.840 0.060 0.000 0.745 424 L CB -0.335 41.704 42.059 -0.034 0.000 0.892 424 L HN 0.290 nan 8.230 nan 0.000 0.431 425 Y N 0.904 121.371 120.300 0.279 0.000 2.128 425 Y HA -0.329 4.221 4.550 0.001 0.000 0.284 425 Y C 2.608 178.615 175.900 0.179 0.000 1.154 425 Y CA 2.202 60.499 58.100 0.329 0.000 1.149 425 Y CB -0.415 38.182 38.460 0.228 0.000 0.976 425 Y HN 0.285 nan 8.280 nan 0.000 0.505 426 E N -0.124 120.047 120.200 -0.048 0.000 2.085 426 E HA -0.319 4.031 4.350 0.001 0.000 0.194 426 E C 2.017 178.555 176.600 -0.105 0.000 0.994 426 E CA 1.584 57.887 56.400 -0.160 0.000 0.801 426 E CB -0.375 29.313 29.700 -0.021 0.000 0.743 426 E HN 0.556 nan 8.360 nan 0.000 0.453 427 N N 0.033 118.718 118.700 -0.025 0.000 2.104 427 N HA -0.161 4.580 4.740 0.001 0.000 0.190 427 N C 1.624 177.128 175.510 -0.010 0.000 1.024 427 N CA 1.679 54.720 53.050 -0.015 0.000 0.853 427 N CB -0.249 38.235 38.487 -0.004 0.000 1.008 427 N HN 0.267 nan 8.380 nan 0.000 0.424 428 A N 0.472 123.306 122.820 0.024 0.000 1.908 428 A HA -0.192 4.128 4.320 0.001 0.000 0.218 428 A C 2.254 179.832 177.584 -0.010 0.000 1.181 428 A CA 1.528 53.607 52.037 0.070 0.000 0.627 428 A CB -0.602 18.555 19.000 0.261 0.000 0.818 428 A HN 0.357 nan 8.150 nan 0.000 0.445 429 M N -0.520 118.999 119.600 -0.134 0.000 2.073 429 M HA -0.230 4.251 4.480 0.001 0.000 0.258 429 M C 2.212 178.467 176.300 -0.074 0.000 1.070 429 M CA 2.125 57.332 55.300 -0.155 0.000 1.103 429 M CB -0.486 31.946 32.600 -0.280 0.000 1.321 429 M HN 0.379 nan 8.290 nan 0.000 0.405 430 K N -0.251 120.111 120.400 -0.063 0.000 2.026 430 K HA -0.110 4.211 4.320 0.001 0.000 0.208 430 K C 1.884 178.474 176.600 -0.017 0.000 1.048 430 K CA 1.385 57.651 56.287 -0.034 0.000 0.929 430 K CB -0.518 31.965 32.500 -0.028 0.000 0.713 430 K HN 0.208 nan 8.250 nan 0.000 0.439 431 V N 2.107 122.017 119.914 -0.007 0.000 2.407 431 V HA -0.219 3.902 4.120 0.001 0.000 0.248 431 V C 2.451 178.550 176.094 0.007 0.000 1.055 431 V CA 1.678 63.981 62.300 0.005 0.000 1.049 431 V CB -0.412 31.423 31.823 0.020 0.000 0.662 431 V HN 0.384 nan 8.190 nan 0.000 0.455 432 E N 0.686 120.891 120.200 0.009 0.000 2.047 432 E HA -0.220 4.130 4.350 0.001 0.000 0.191 432 E C 1.994 178.595 176.600 0.002 0.000 0.987 432 E CA 1.569 57.976 56.400 0.011 0.000 0.799 432 E CB -0.270 29.441 29.700 0.019 0.000 0.752 432 E HN 0.749 nan 8.360 nan 0.000 0.449 433 N N -0.137 118.559 118.700 -0.007 0.000 2.348 433 N HA -0.099 4.641 4.740 0.001 0.000 0.185 433 N C 1.425 176.932 175.510 -0.005 0.000 1.019 433 N CA 0.929 53.975 53.050 -0.007 0.000 0.880 433 N CB 0.007 38.486 38.487 -0.013 0.000 0.965 433 N HN -0.033 nan 8.380 nan 0.000 0.437 434 S N -0.939 114.758 115.700 -0.005 0.000 2.575 434 S HA 0.202 4.673 4.470 0.001 0.000 0.215 434 S C 1.301 175.898 174.600 -0.004 0.000 0.966 434 S CA 0.406 58.603 58.200 -0.004 0.000 0.911 434 S CB 0.818 64.015 63.200 -0.004 0.000 0.780 434 S HN 0.621 nan 8.310 nan 0.000 0.514 435 G N 0.493 109.291 108.800 -0.003 0.000 2.192 435 G HA2 0.157 4.117 3.960 0.001 0.000 0.193 435 G HA3 0.157 4.117 3.960 0.001 0.000 0.193 435 G C 0.590 175.486 174.900 -0.007 0.000 0.999 435 G CA -0.149 44.948 45.100 -0.005 0.000 0.659 435 G HN 1.197 nan 8.290 nan 0.000 0.503 436 G N -1.084 107.714 108.800 -0.003 0.000 2.484 436 G HA2 0.357 4.317 3.960 0.001 0.000 0.225 436 G HA3 0.357 4.317 3.960 0.001 0.000 0.225 436 G C -0.234 174.657 174.900 -0.015 0.000 1.250 436 G CA 0.556 45.654 45.100 -0.004 0.000 0.926 436 G HN 2.011 nan 8.290 nan 0.000 0.581 437 L N -2.922 118.277 121.223 -0.039 0.000 2.403 437 L HA 1.000 5.341 4.340 0.001 0.000 0.253 437 L C -0.685 176.112 176.870 -0.121 0.000 1.045 437 L CA -1.343 53.459 54.840 -0.064 0.000 0.845 437 L CB 1.556 43.588 42.059 -0.045 0.000 1.447 437 L HN 1.111 nan 8.230 nan 0.000 0.411 438 L N 0.853 121.999 121.223 -0.129 0.000 2.322 438 L HA 0.796 5.136 4.340 0.001 0.000 0.281 438 L C 0.394 177.117 176.870 -0.244 0.000 1.014 438 L CA 0.347 55.096 54.840 -0.153 0.000 0.815 438 L CB 1.765 43.775 42.059 -0.082 0.000 1.247 438 L HN 1.063 nan 8.230 nan 0.000 0.421 439 T N 1.079 115.432 114.554 -0.336 0.000 2.824 439 T HA 0.519 4.870 4.350 0.001 0.000 0.277 439 T C 1.310 175.952 174.700 -0.097 0.000 0.975 439 T CA -0.057 61.789 62.100 -0.423 0.000 0.966 439 T CB 1.032 69.584 68.868 -0.526 0.000 1.054 439 T HN 0.684 nan 8.240 nan 0.000 0.533 440 A N 0.139 122.988 122.820 0.049 0.000 1.948 440 A HA -0.065 4.256 4.320 0.001 0.000 0.220 440 A C 1.751 179.348 177.584 0.020 0.000 1.177 440 A CA 1.913 53.984 52.037 0.058 0.000 0.636 440 A CB -1.044 18.013 19.000 0.095 0.000 0.815 440 A HN 0.881 nan 8.150 nan 0.000 0.449 441 D N -1.396 119.010 120.400 0.010 0.000 2.460 441 D HA 0.334 4.975 4.640 0.001 0.000 0.229 441 D C 0.440 176.729 176.300 -0.020 0.000 1.170 441 D CA -0.052 53.949 54.000 0.001 0.000 0.827 441 D CB -0.540 40.268 40.800 0.013 0.000 0.973 441 D HN 0.342 nan 8.370 nan 0.000 0.496 442 M N -0.679 118.899 119.600 -0.037 0.000 2.612 442 M HA -0.244 4.237 4.480 0.001 0.000 0.194 442 M C -0.013 176.255 176.300 -0.054 0.000 0.530 442 M CA 0.483 55.755 55.300 -0.047 0.000 0.548 442 M CB -2.297 30.286 32.600 -0.028 0.000 2.013 442 M HN 0.202 nan 8.290 nan 0.000 0.711 443 S N 0.767 116.425 115.700 -0.071 0.000 2.562 443 S HA 0.614 5.084 4.470 0.001 0.000 0.275 443 S C 0.234 174.768 174.600 -0.110 0.000 1.281 443 S CA -0.767 57.391 58.200 -0.071 0.000 1.045 443 S CB 1.582 64.748 63.200 -0.056 0.000 0.962 443 S HN 0.439 nan 8.310 nan 0.000 0.503 444 R N 1.893 122.344 120.500 -0.082 0.000 2.459 444 R HA 0.473 4.813 4.340 0.001 0.000 0.281 444 R C -0.319 175.931 176.300 -0.083 0.000 1.050 444 R CA -0.819 55.229 56.100 -0.085 0.000 1.055 444 R CB 0.628 30.897 30.300 -0.051 0.000 1.045 444 R HN 0.556 nan 8.270 nan 0.000 0.495 445 R N 2.402 122.848 120.500 -0.089 0.000 2.371 445 R HA 0.204 4.545 4.340 0.001 0.000 0.312 445 R C 0.054 176.344 176.300 -0.017 0.000 0.980 445 R CA -0.431 55.641 56.100 -0.046 0.000 0.867 445 R CB 1.556 31.825 30.300 -0.051 0.000 1.163 445 R HN 0.633 nan 8.270 nan 0.000 0.492 446 K N 0.083 120.483 120.400 -0.001 0.000 2.313 446 K HA 0.040 4.361 4.320 0.001 0.000 0.197 446 K C 0.750 177.363 176.600 0.022 0.000 1.061 446 K CA 0.584 56.874 56.287 0.006 0.000 0.980 446 K CB 0.631 33.131 32.500 0.001 0.000 0.888 446 K HN 0.566 nan 8.250 nan 0.000 0.502 447 T N -1.180 113.394 114.554 0.033 0.000 2.909 447 T HA 0.200 4.551 4.350 0.001 0.000 0.289 447 T C 1.225 175.971 174.700 0.077 0.000 1.005 447 T CA -0.597 61.531 62.100 0.047 0.000 1.084 447 T CB 1.484 70.379 68.868 0.045 0.000 0.975 447 T HN 0.076 nan 8.240 nan 0.000 0.509 448 I N 2.196 122.815 120.570 0.083 0.000 2.208 448 I HA -0.041 4.129 4.170 0.001 0.000 0.245 448 I C 2.381 178.610 176.117 0.187 0.000 1.097 448 I CA 2.106 63.480 61.300 0.122 0.000 1.363 448 I CB -0.774 37.288 38.000 0.103 0.000 1.051 448 I HN 0.928 nan 8.210 nan 0.000 0.413 449 G N -0.185 108.701 108.800 0.144 0.000 2.440 449 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 449 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 449 G C 1.587 176.618 174.900 0.219 0.000 1.154 449 G CA 0.709 45.908 45.100 0.164 0.000 0.767 449 G HN 0.550 nan 8.290 nan 0.000 0.552 450 G N 0.338 109.232 108.800 0.157 0.000 2.421 450 G HA2 -0.128 3.833 3.960 0.001 0.000 0.216 450 G HA3 -0.128 3.833 3.960 0.001 0.000 0.216 450 G C 1.790 176.807 174.900 0.194 0.000 1.171 450 G CA 1.224 46.413 45.100 0.149 0.000 0.775 450 G HN 0.315 nan 8.290 nan 0.000 0.543 451 V N 0.375 120.397 119.914 0.179 0.000 2.343 451 V HA -0.126 3.995 4.120 0.001 0.000 0.247 451 V C 2.313 178.555 176.094 0.248 0.000 1.051 451 V CA 1.826 64.234 62.300 0.180 0.000 1.036 451 V CB -0.660 31.242 31.823 0.132 0.000 0.654 451 V HN 0.372 nan 8.190 nan 0.000 0.451 452 F N 0.557 120.599 119.950 0.154 0.000 2.069 452 F HA -0.278 4.250 4.527 0.001 0.000 0.298 452 F C 2.526 178.456 175.800 0.217 0.000 1.113 452 F CA 2.196 60.305 58.000 0.181 0.000 1.214 452 F CB -0.620 38.508 39.000 0.214 0.000 0.978 452 F HN 0.140 nan 8.300 nan 0.000 0.474 453 C N -0.541 119.051 119.300 0.487 0.000 2.413 453 C HA -0.229 4.232 4.460 0.001 0.000 0.276 453 C C 2.536 177.666 174.990 0.233 0.000 1.248 453 C CA 1.336 60.601 59.018 0.412 0.000 1.742 453 C CB -1.664 26.300 27.740 0.374 0.000 2.017 453 C HN 0.669 nan 8.230 nan 0.000 0.481 454 Y N 1.011 121.362 120.300 0.084 0.000 2.220 454 Y HA -0.055 4.495 4.550 0.001 0.000 0.291 454 Y C 2.244 178.104 175.900 -0.067 0.000 1.129 454 Y CA 1.386 59.490 58.100 0.006 0.000 1.161 454 Y CB -0.394 38.074 38.460 0.013 0.000 0.997 454 Y HN 0.222 nan 8.280 nan 0.000 0.522 455 L N -0.900 120.310 121.223 -0.023 0.000 2.083 455 L HA -0.232 4.108 4.340 0.001 0.000 0.209 455 L C 2.338 179.062 176.870 -0.244 0.000 1.083 455 L CA 1.037 55.795 54.840 -0.136 0.000 0.752 455 L CB -0.694 41.295 42.059 -0.117 0.000 0.899 455 L HN 0.284 nan 8.230 nan 0.000 0.433 456 L N 0.254 121.322 121.223 -0.258 0.000 2.046 456 L HA -0.223 4.118 4.340 0.001 0.000 0.208 456 L C 2.557 179.241 176.870 -0.310 0.000 1.077 456 L CA 1.790 56.502 54.840 -0.213 0.000 0.747 456 L CB -0.512 41.517 42.059 -0.051 0.000 0.896 456 L HN 0.128 nan 8.230 nan 0.000 0.432 457 K N -0.949 119.178 120.400 -0.455 0.000 2.026 457 K HA -0.215 4.105 4.320 0.001 0.000 0.208 457 K C 2.082 178.297 176.600 -0.643 0.000 1.048 457 K CA 1.780 57.595 56.287 -0.787 0.000 0.929 457 K CB -0.174 31.898 32.500 -0.713 0.000 0.713 457 K HN 0.461 nan 8.250 nan 0.000 0.439 458 Q N 0.367 119.824 119.800 -0.572 0.000 2.234 458 Q HA -0.163 4.178 4.340 0.001 0.000 0.206 458 Q C 2.105 177.935 176.000 -0.283 0.000 0.980 458 Q CA 1.262 56.817 55.803 -0.413 0.000 0.869 458 Q CB -0.110 28.431 28.738 -0.329 0.000 0.912 458 Q HN 0.393 nan 8.270 nan 0.000 0.436 459 L N -0.296 120.768 121.223 -0.265 0.000 2.083 459 L HA -0.187 4.153 4.340 0.001 0.000 0.209 459 L C 2.286 179.046 176.870 -0.183 0.000 1.083 459 L CA 0.780 55.510 54.840 -0.184 0.000 0.752 459 L CB -0.451 41.523 42.059 -0.141 0.000 0.899 459 L HN 0.117 nan 8.230 nan 0.000 0.433 460 V N 0.052 119.799 119.914 -0.278 0.000 2.307 460 V HA -0.262 3.858 4.120 0.001 0.000 0.245 460 V C 2.745 178.712 176.094 -0.213 0.000 1.045 460 V CA 1.824 63.966 62.300 -0.264 0.000 1.024 460 V CB -0.858 30.668 31.823 -0.496 0.000 0.651 460 V HN 0.474 nan 8.190 nan 0.000 0.449 461 A N -0.386 122.281 122.820 -0.255 0.000 1.972 461 A HA -0.208 4.113 4.320 0.001 0.000 0.219 461 A C 2.042 179.548 177.584 -0.130 0.000 1.169 461 A CA 1.836 53.761 52.037 -0.186 0.000 0.635 461 A CB -0.400 18.474 19.000 -0.210 0.000 0.810 461 A HN 0.504 nan 8.150 nan 0.000 0.446 462 E N -0.821 119.299 120.200 -0.132 0.000 2.445 462 E HA 0.103 4.454 4.350 0.001 0.000 0.189 462 E C -0.232 176.324 176.600 -0.072 0.000 1.069 462 E CA 0.374 56.718 56.400 -0.093 0.000 0.871 462 E CB -0.185 29.459 29.700 -0.094 0.000 0.991 462 E HN 0.396 nan 8.360 nan 0.000 0.481 463 D N -0.571 119.785 120.400 -0.074 0.000 3.068 463 D HA -0.172 4.469 4.640 0.001 0.000 0.218 463 D C 0.565 176.841 176.300 -0.040 0.000 1.145 463 D CA 0.654 54.624 54.000 -0.050 0.000 0.896 463 D CB -0.753 40.025 40.800 -0.037 0.000 1.105 463 D HN 0.238 nan 8.370 nan 0.000 0.423 464 Q N -0.648 119.122 119.800 -0.050 0.000 2.396 464 Q HA 0.351 4.692 4.340 0.001 0.000 0.220 464 Q C 1.030 177.019 176.000 -0.018 0.000 0.900 464 Q CA 0.533 56.315 55.803 -0.035 0.000 0.925 464 Q CB 1.186 29.896 28.738 -0.045 0.000 1.065 464 Q HN 0.478 nan 8.270 nan 0.000 0.535 465 I N 1.393 121.951 120.570 -0.019 0.000 2.509 465 I HA 0.185 4.356 4.170 0.001 0.000 0.293 465 I C 0.197 176.334 176.117 0.033 0.000 1.020 465 I CA -0.785 60.530 61.300 0.025 0.000 1.088 465 I CB 2.171 40.207 38.000 0.060 0.000 1.267 465 I HN -0.095 nan 8.210 nan 0.000 0.430 466 T N 2.224 116.816 114.554 0.063 0.000 2.882 466 T HA 0.416 4.766 4.350 0.001 0.000 0.287 466 T C 1.300 176.079 174.700 0.132 0.000 1.014 466 T CA -0.535 61.606 62.100 0.068 0.000 1.049 466 T CB 1.155 70.054 68.868 0.052 0.000 1.001 466 T HN 0.430 nan 8.240 nan 0.000 0.525 467 I N 0.799 121.440 120.570 0.118 0.000 2.151 467 I HA -0.256 3.915 4.170 0.001 0.000 0.243 467 I C 3.038 179.270 176.117 0.191 0.000 1.080 467 I CA 1.854 63.260 61.300 0.176 0.000 1.339 467 I CB -0.546 37.523 38.000 0.115 0.000 1.039 467 I HN 0.836 nan 8.210 nan 0.000 0.409 468 Q N 1.141 121.016 119.800 0.125 0.000 2.062 468 Q HA -0.294 4.047 4.340 0.001 0.000 0.209 468 Q C 2.063 178.150 176.000 0.145 0.000 0.996 468 Q CA 2.281 58.147 55.803 0.105 0.000 0.859 468 Q CB -0.039 28.734 28.738 0.059 0.000 0.920 468 Q HN 0.534 nan 8.270 nan 0.000 0.415 469 E N -0.518 119.779 120.200 0.162 0.000 2.107 469 E HA -0.174 4.177 4.350 0.001 0.000 0.191 469 E C 1.642 178.424 176.600 0.303 0.000 0.982 469 E CA 0.827 57.353 56.400 0.210 0.000 0.809 469 E CB -0.414 29.384 29.700 0.163 0.000 0.756 469 E HN 0.587 nan 8.360 nan 0.000 0.459 470 W N 2.046 123.405 121.300 0.098 0.000 2.363 470 W HA -0.159 4.502 4.660 0.001 0.000 0.296 470 W C 1.251 177.829 176.519 0.098 0.000 1.212 470 W CA 0.928 58.325 57.345 0.087 0.000 1.260 470 W CB -0.066 29.424 29.460 0.050 0.000 1.131 470 W HN 0.052 nan 8.180 nan 0.000 0.530 471 N N 0.253 118.962 118.700 0.015 0.000 2.244 471 N HA -0.220 4.521 4.740 0.001 0.000 0.183 471 N C 1.433 176.902 175.510 -0.070 0.000 1.016 471 N CA 1.692 54.677 53.050 -0.109 0.000 0.866 471 N CB -1.245 37.258 38.487 0.027 0.000 0.980 471 N HN 0.347 nan 8.380 nan 0.000 0.430 472 Y N 1.536 121.795 120.300 -0.068 0.000 2.114 472 Y HA -0.075 4.476 4.550 0.001 0.000 0.284 472 Y C 2.159 178.017 175.900 -0.071 0.000 1.143 472 Y CA 1.306 59.377 58.100 -0.049 0.000 1.135 472 Y CB -0.549 37.905 38.460 -0.010 0.000 0.980 472 Y HN -0.066 nan 8.280 nan 0.000 0.499 473 I N 1.045 121.490 120.570 -0.208 0.000 2.151 473 I HA -0.317 3.853 4.170 0.001 0.000 0.243 473 I C 0.867 176.851 176.117 -0.222 0.000 1.080 473 I CA 1.518 62.671 61.300 -0.245 0.000 1.339 473 I CB -0.446 37.546 38.000 -0.014 0.000 1.039 473 I HN 0.182 nan 8.210 nan 0.000 0.409 474 R N 3.365 123.616 120.500 -0.415 0.000 2.291 474 R HA 0.115 4.455 4.340 0.001 0.000 0.333 474 R C 0.311 176.457 176.300 -0.256 0.000 1.082 474 R CA -0.425 55.459 56.100 -0.360 0.000 0.948 474 R CB 0.069 30.032 30.300 -0.563 0.000 1.009 474 R HN 0.244 nan 8.270 nan 0.000 0.460 475 Q N 0.000 119.692 119.800 -0.180 0.000 2.315 475 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 475 Q CA 0.000 55.710 55.803 -0.155 0.000 1.022 475 Q CB 0.000 28.676 28.738 -0.104 0.000 1.108 475 Q HN 0.000 nan 8.270 nan 0.000 0.481