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 3f1i_1_H DATA FIRST_RESID 404 DATA SEQUENCE SHEQFLKALQ NAVTTFVNRM KSNHMRGRSI TNDSAVLSLF QSINGMHPQL DATA SEQUENCE LELLNQLDER RLYYEGLQDK LAQIRDARGA LSALREEHRE KLRRAAEE 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 404 S HA 0.000 nan 4.470 nan 0.000 0.327 404 S C 0.000 174.707 174.600 0.179 0.000 1.055 404 S CA 0.000 58.230 58.200 0.049 0.000 1.107 404 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 405 H N 2.180 121.298 119.070 0.080 0.000 2.352 405 H HA 0.085 4.641 4.556 0.001 0.000 0.299 405 H C 1.912 177.343 175.328 0.172 0.000 1.097 405 H CA 2.099 58.221 56.048 0.124 0.000 1.311 405 H CB -0.531 29.275 29.762 0.073 0.000 1.377 405 H HN 0.607 nan 8.280 nan 0.000 0.504 406 E N 0.503 120.838 120.200 0.225 0.000 2.031 406 E HA -0.201 4.150 4.350 0.001 0.000 0.193 406 E C 2.330 178.999 176.600 0.115 0.000 0.994 406 E CA 0.992 57.475 56.400 0.139 0.000 0.800 406 E CB -0.091 29.658 29.700 0.082 0.000 0.752 406 E HN 0.466 nan 8.360 nan 0.000 0.447 407 Q N 0.246 120.112 119.800 0.111 0.000 2.062 407 Q HA -0.263 4.078 4.340 0.001 0.000 0.209 407 Q C 2.103 178.166 176.000 0.106 0.000 0.996 407 Q CA 1.965 57.821 55.803 0.088 0.000 0.859 407 Q CB -0.270 28.518 28.738 0.083 0.000 0.920 407 Q HN 0.332 nan 8.270 nan 0.000 0.415 408 F N 0.698 120.676 119.950 0.046 0.000 2.095 408 F HA -0.241 4.287 4.527 0.000 0.000 0.298 408 F C 1.728 177.542 175.800 0.023 0.000 1.104 408 F CA 1.602 59.624 58.000 0.037 0.000 1.232 408 F CB -0.292 38.741 39.000 0.055 0.000 0.987 408 F HN 0.085 nan 8.300 nan 0.000 0.475 409 L N 0.280 121.472 121.223 -0.052 0.000 2.017 409 L HA -0.225 4.116 4.340 0.001 0.000 0.208 409 L C 2.555 179.312 176.870 -0.188 0.000 1.073 409 L CA 1.708 56.445 54.840 -0.173 0.000 0.745 409 L CB -0.788 41.303 42.059 0.052 0.000 0.894 409 L HN 0.047 nan 8.230 nan 0.000 0.432 410 K N -0.040 120.306 120.400 -0.090 0.000 2.074 410 K HA -0.228 4.093 4.320 0.001 0.000 0.209 410 K C 2.190 178.719 176.600 -0.118 0.000 1.048 410 K CA 1.626 57.867 56.287 -0.077 0.000 0.926 410 K CB -0.321 32.159 32.500 -0.033 0.000 0.713 410 K HN 0.337 nan 8.250 nan 0.000 0.444 411 A N 1.003 123.729 122.820 -0.156 0.000 1.898 411 A HA -0.137 4.184 4.320 0.001 0.000 0.216 411 A C 2.046 179.502 177.584 -0.214 0.000 1.181 411 A CA 1.059 53.004 52.037 -0.152 0.000 0.620 411 A CB -0.436 18.487 19.000 -0.128 0.000 0.819 411 A HN 0.226 nan 8.150 nan 0.000 0.442 412 L N -0.171 120.826 121.223 -0.376 0.000 2.027 412 L HA -0.167 4.173 4.340 0.001 0.000 0.206 412 L C 2.508 179.253 176.870 -0.209 0.000 1.074 412 L CA 2.582 57.202 54.840 -0.367 0.000 0.745 412 L CB -0.864 40.837 42.059 -0.598 0.000 0.898 412 L HN 0.599 nan 8.230 nan 0.000 0.433 413 Q N -0.777 118.919 119.800 -0.173 0.000 2.096 413 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 413 Q C 1.913 177.876 176.000 -0.062 0.000 0.982 413 Q CA 2.024 57.770 55.803 -0.094 0.000 0.850 413 Q CB -0.043 28.653 28.738 -0.070 0.000 0.901 413 Q HN 0.573 nan 8.270 nan 0.000 0.422 414 N N 0.304 118.965 118.700 -0.065 0.000 2.120 414 N HA -0.141 4.599 4.740 0.001 0.000 0.188 414 N C 1.584 177.080 175.510 -0.022 0.000 1.024 414 N CA 1.415 54.443 53.050 -0.037 0.000 0.852 414 N CB -0.560 37.904 38.487 -0.038 0.000 1.003 414 N HN 0.359 nan 8.380 nan 0.000 0.424 415 A N 0.672 123.462 122.820 -0.050 0.000 1.908 415 A HA -0.093 4.228 4.320 0.001 0.000 0.218 415 A C 2.503 180.100 177.584 0.020 0.000 1.181 415 A CA 1.413 53.426 52.037 -0.040 0.000 0.627 415 A CB -0.792 18.146 19.000 -0.104 0.000 0.818 415 A HN 0.120 nan 8.150 nan 0.000 0.445 416 V N -0.319 119.600 119.914 0.010 0.000 2.358 416 V HA -0.193 3.928 4.120 0.001 0.000 0.246 416 V C 2.736 178.908 176.094 0.129 0.000 1.047 416 V CA 2.385 64.744 62.300 0.099 0.000 1.035 416 V CB -1.108 30.733 31.823 0.030 0.000 0.658 416 V HN 0.629 nan 8.190 nan 0.000 0.452 417 T N -0.529 114.061 114.554 0.059 0.000 2.737 417 T HA -0.179 4.172 4.350 0.001 0.000 0.265 417 T C 1.969 176.706 174.700 0.062 0.000 1.038 417 T CA 2.015 64.142 62.100 0.044 0.000 1.144 417 T CB -0.421 68.457 68.868 0.017 0.000 0.866 417 T HN 0.521 nan 8.240 nan 0.000 0.434 418 T N 2.088 116.687 114.554 0.074 0.000 2.720 418 T HA -0.069 4.282 4.350 0.001 0.000 0.268 418 T C 1.545 176.336 174.700 0.152 0.000 1.037 418 T CA 1.005 63.157 62.100 0.087 0.000 1.144 418 T CB -0.498 68.412 68.868 0.071 0.000 0.864 418 T HN 0.301 nan 8.240 nan 0.000 0.444 419 F N 2.110 122.061 119.950 0.002 0.000 2.075 419 F HA -0.109 4.418 4.527 0.001 0.000 0.297 419 F C 2.268 178.077 175.800 0.015 0.000 1.113 419 F CA 0.717 58.727 58.000 0.017 0.000 1.218 419 F CB -0.902 38.112 39.000 0.023 0.000 0.984 419 F HN -0.069 nan 8.300 nan 0.000 0.472 420 V N 0.667 120.551 119.914 -0.049 0.000 2.295 420 V HA -0.314 3.806 4.120 0.001 0.000 0.246 420 V C 2.271 178.301 176.094 -0.106 0.000 1.049 420 V CA 2.171 64.362 62.300 -0.182 0.000 1.024 420 V CB -1.065 30.709 31.823 -0.083 0.000 0.648 420 V HN 0.361 nan 8.190 nan 0.000 0.447 421 N N 0.203 118.885 118.700 -0.031 0.000 2.149 421 N HA -0.213 4.528 4.740 0.001 0.000 0.188 421 N C 1.973 177.473 175.510 -0.017 0.000 1.019 421 N CA 1.651 54.690 53.050 -0.018 0.000 0.857 421 N CB -0.301 38.188 38.487 0.004 0.000 0.997 421 N HN 0.383 nan 8.380 nan 0.000 0.426 422 R N -0.510 119.988 120.500 -0.004 0.000 2.115 422 R HA 0.071 4.412 4.340 0.001 0.000 0.226 422 R C 2.122 178.408 176.300 -0.024 0.000 1.100 422 R CA 0.923 57.028 56.100 0.008 0.000 0.980 422 R CB -0.030 30.302 30.300 0.054 0.000 0.875 422 R HN 0.280 nan 8.270 nan 0.000 0.445 423 M N 0.120 119.663 119.600 -0.095 0.000 2.099 423 M HA -0.171 4.310 4.480 0.001 0.000 0.262 423 M C 2.061 178.331 176.300 -0.050 0.000 1.067 423 M CA 1.778 57.006 55.300 -0.120 0.000 1.124 423 M CB -0.132 32.303 32.600 -0.276 0.000 1.353 423 M HN 0.062 nan 8.290 nan 0.000 0.410 424 K N -0.256 120.110 120.400 -0.057 0.000 2.002 424 K HA -0.162 4.159 4.320 0.001 0.000 0.209 424 K C 2.230 178.846 176.600 0.027 0.000 1.048 424 K CA 1.836 58.115 56.287 -0.014 0.000 0.930 424 K CB -0.445 32.038 32.500 -0.030 0.000 0.714 424 K HN 0.221 nan 8.250 nan 0.000 0.438 425 S N 1.324 117.029 115.700 0.009 0.000 2.359 425 S HA -0.220 4.251 4.470 0.001 0.000 0.223 425 S C 1.835 176.445 174.600 0.017 0.000 1.039 425 S CA 1.596 59.803 58.200 0.013 0.000 1.042 425 S CB -0.338 62.867 63.200 0.008 0.000 0.915 425 S HN 0.256 nan 8.310 nan 0.000 0.439 426 N N 0.178 118.890 118.700 0.019 0.000 2.043 426 N HA -0.183 4.558 4.740 0.001 0.000 0.193 426 N C 1.739 177.258 175.510 0.014 0.000 1.037 426 N CA 1.850 54.909 53.050 0.015 0.000 0.851 426 N CB -0.797 37.701 38.487 0.017 0.000 1.027 426 N HN 0.677 nan 8.380 nan 0.000 0.422 427 H N 0.656 119.704 119.070 -0.036 0.000 2.353 427 H HA 0.068 4.625 4.556 0.002 0.000 0.300 427 H C 2.127 177.438 175.328 -0.027 0.000 1.090 427 H CA 1.681 57.708 56.048 -0.035 0.000 1.327 427 H CB -0.029 29.707 29.762 -0.044 0.000 1.383 427 H HN 0.148 nan 8.280 nan 0.000 0.508 428 M N -0.639 118.984 119.600 0.039 0.000 2.374 428 M HA -0.080 4.401 4.480 0.001 0.000 0.264 428 M C 2.086 178.358 176.300 -0.046 0.000 1.067 428 M CA 1.155 56.453 55.300 -0.003 0.000 1.103 428 M CB 0.124 32.740 32.600 0.026 0.000 1.402 428 M HN 0.136 nan 8.290 nan 0.000 0.444 429 R N 0.018 120.488 120.500 -0.049 0.000 2.236 429 R HA 0.038 4.379 4.340 0.001 0.000 0.208 429 R C 1.113 177.365 176.300 -0.080 0.000 1.036 429 R CA 0.870 56.940 56.100 -0.051 0.000 1.001 429 R CB -0.015 30.265 30.300 -0.034 0.000 0.896 429 R HN 0.541 nan 8.270 nan 0.000 0.464 430 G N 0.668 109.383 108.800 -0.142 0.000 2.142 430 G HA2 -0.292 3.669 3.960 0.001 0.000 0.225 430 G HA3 -0.292 3.669 3.960 0.001 0.000 0.225 430 G C -0.232 174.590 174.900 -0.130 0.000 1.015 430 G CA -0.170 44.827 45.100 -0.171 0.000 0.716 430 G HN 0.241 nan 8.290 nan 0.000 0.508 431 R N -0.079 120.357 120.500 -0.107 0.000 2.604 431 R HA 0.632 4.973 4.340 0.001 0.000 0.287 431 R C 0.341 176.617 176.300 -0.040 0.000 0.970 431 R CA -0.258 55.807 56.100 -0.058 0.000 0.946 431 R CB 1.430 31.712 30.300 -0.031 0.000 1.127 431 R HN 0.183 nan 8.270 nan 0.000 0.473 432 S N 1.714 117.402 115.700 -0.020 0.000 2.549 432 S HA 0.068 4.539 4.470 0.001 0.000 0.279 432 S C 1.652 176.255 174.600 0.006 0.000 1.321 432 S CA -0.586 57.615 58.200 0.001 0.000 1.054 432 S CB 0.357 63.555 63.200 -0.004 0.000 0.899 432 S HN 0.595 nan 8.310 nan 0.000 0.497 433 I N 3.106 123.684 120.570 0.013 0.000 2.614 433 I HA 0.010 4.181 4.170 0.001 0.000 0.258 433 I C 2.118 178.238 176.117 0.006 0.000 1.189 433 I CA 1.330 62.634 61.300 0.007 0.000 1.462 433 I CB -0.766 37.227 38.000 -0.012 0.000 1.092 433 I HN 0.610 nan 8.210 nan 0.000 0.442 434 T N 1.386 115.939 114.554 -0.002 0.000 3.007 434 T HA -0.061 4.290 4.350 0.001 0.000 0.270 434 T C 1.592 176.295 174.700 0.006 0.000 1.107 434 T CA 1.545 63.643 62.100 -0.003 0.000 1.118 434 T CB -0.538 68.323 68.868 -0.010 0.000 0.889 434 T HN 0.465 nan 8.240 nan 0.000 0.506 435 N N 1.480 120.183 118.700 0.006 0.000 2.457 435 N HA 0.001 4.742 4.740 0.001 0.000 0.180 435 N C 0.207 175.726 175.510 0.015 0.000 1.050 435 N CA 0.427 53.482 53.050 0.008 0.000 0.906 435 N CB -0.074 38.414 38.487 0.003 0.000 0.968 435 N HN 0.427 nan 8.380 nan 0.000 0.445 436 D N 0.201 120.614 120.400 0.022 0.000 2.359 436 D HA 0.097 4.738 4.640 0.001 0.000 0.230 436 D C 1.004 177.331 176.300 0.046 0.000 1.118 436 D CA -0.162 53.857 54.000 0.033 0.000 0.844 436 D CB 0.941 41.763 40.800 0.037 0.000 1.059 436 D HN 0.062 nan 8.370 nan 0.000 0.493 437 S N 2.734 118.458 115.700 0.041 0.000 2.453 437 S HA -0.082 4.389 4.470 0.001 0.000 0.231 437 S C 1.877 176.512 174.600 0.058 0.000 1.005 437 S CA 0.702 58.929 58.200 0.045 0.000 0.949 437 S CB 0.039 63.259 63.200 0.034 0.000 0.774 437 S HN 0.393 nan 8.310 nan 0.000 0.510 438 A N 1.219 124.075 122.820 0.061 0.000 2.015 438 A HA 0.173 4.494 4.320 0.001 0.000 0.219 438 A C 2.287 179.942 177.584 0.119 0.000 1.163 438 A CA 1.273 53.354 52.037 0.074 0.000 0.646 438 A CB -0.799 18.239 19.000 0.064 0.000 0.806 438 A HN 0.447 nan 8.150 nan 0.000 0.448 439 V N -0.311 119.690 119.914 0.146 0.000 2.323 439 V HA -0.177 3.944 4.120 0.001 0.000 0.244 439 V C 2.440 178.705 176.094 0.285 0.000 1.041 439 V CA 1.750 64.205 62.300 0.259 0.000 1.025 439 V CB -0.653 31.286 31.823 0.192 0.000 0.656 439 V HN 0.603 nan 8.190 nan 0.000 0.451 440 L N 0.333 121.662 121.223 0.177 0.000 2.042 440 L HA -0.155 4.186 4.340 0.001 0.000 0.210 440 L C 2.610 179.585 176.870 0.175 0.000 1.076 440 L CA 2.520 57.465 54.840 0.175 0.000 0.749 440 L CB -1.006 41.116 42.059 0.105 0.000 0.893 440 L HN 0.348 nan 8.230 nan 0.000 0.432 441 S N -0.857 114.906 115.700 0.105 0.000 2.353 441 S HA -0.197 4.273 4.470 0.001 0.000 0.222 441 S C 2.076 176.672 174.600 -0.005 0.000 1.035 441 S CA 1.822 60.052 58.200 0.051 0.000 1.025 441 S CB -0.479 62.744 63.200 0.039 0.000 0.902 441 S HN 0.504 nan 8.310 nan 0.000 0.440 442 L N 0.118 121.330 121.223 -0.018 0.000 2.046 442 L HA -0.043 4.298 4.340 0.001 0.000 0.208 442 L C 2.331 178.917 176.870 -0.474 0.000 1.077 442 L CA 1.691 56.417 54.840 -0.190 0.000 0.747 442 L CB -0.684 41.319 42.059 -0.093 0.000 0.896 442 L HN 0.395 nan 8.230 nan 0.000 0.432 443 F N 0.747 120.356 119.950 -0.569 0.000 2.091 443 F HA -0.330 4.198 4.527 0.001 0.000 0.299 443 F C 2.695 178.335 175.800 -0.267 0.000 1.103 443 F CA 2.135 59.820 58.000 -0.524 0.000 1.228 443 F CB -0.354 38.605 39.000 -0.069 0.000 0.984 443 F HN 0.073 nan 8.300 nan 0.000 0.477 444 Q N -0.264 119.421 119.800 -0.192 0.000 2.050 444 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 444 Q C 2.405 178.270 176.000 -0.225 0.000 0.980 444 Q CA 2.201 57.879 55.803 -0.208 0.000 0.840 444 Q CB -0.336 28.388 28.738 -0.023 0.000 0.898 444 Q HN 0.440 nan 8.270 nan 0.000 0.424 445 S N 0.303 115.892 115.700 -0.185 0.000 2.370 445 S HA -0.155 4.315 4.470 0.001 0.000 0.226 445 S C 1.819 176.310 174.600 -0.182 0.000 1.033 445 S CA 1.299 59.408 58.200 -0.151 0.000 1.011 445 S CB -0.224 62.898 63.200 -0.129 0.000 0.852 445 S HN 0.354 nan 8.310 nan 0.000 0.457 446 I N 1.562 121.957 120.570 -0.292 0.000 2.252 446 I HA -0.181 3.990 4.170 0.001 0.000 0.245 446 I C 2.028 178.018 176.117 -0.211 0.000 1.102 446 I CA 1.066 62.200 61.300 -0.277 0.000 1.385 446 I CB -0.427 37.339 38.000 -0.389 0.000 1.064 446 I HN 0.303 nan 8.210 nan 0.000 0.414 447 N N 0.440 118.955 118.700 -0.309 0.000 2.166 447 N HA -0.150 4.591 4.740 0.001 0.000 0.186 447 N C 1.967 177.425 175.510 -0.087 0.000 1.019 447 N CA 1.209 54.130 53.050 -0.215 0.000 0.856 447 N CB -0.282 37.967 38.487 -0.396 0.000 0.993 447 N HN 0.400 nan 8.380 nan 0.000 0.426 448 G N 0.676 109.417 108.800 -0.099 0.000 2.422 448 G HA2 -0.210 3.751 3.960 0.001 0.000 0.218 448 G HA3 -0.210 3.751 3.960 0.001 0.000 0.218 448 G C 1.388 176.308 174.900 0.033 0.000 1.146 448 G CA 0.528 45.607 45.100 -0.035 0.000 0.769 448 G HN 0.209 nan 8.290 nan 0.000 0.547 449 M N -0.691 118.947 119.600 0.063 0.000 2.419 449 M HA 0.090 4.571 4.480 0.001 0.000 0.264 449 M C 2.088 178.558 176.300 0.282 0.000 1.082 449 M CA 0.545 55.976 55.300 0.217 0.000 1.119 449 M CB -0.264 32.438 32.600 0.169 0.000 1.398 449 M HN 0.422 nan 8.290 nan 0.000 0.453 450 H N 1.008 120.108 119.070 0.050 0.000 2.319 450 H HA -0.128 4.429 4.556 0.001 0.000 0.299 450 H C -0.819 174.536 175.328 0.044 0.000 1.092 450 H CA 1.378 57.452 56.048 0.043 0.000 1.302 450 H CB -0.549 29.204 29.762 -0.016 0.000 1.373 450 H HN 0.111 nan 8.280 nan 0.000 0.497 451 P HA -0.202 nan 4.420 nan 0.000 0.216 451 P C 1.321 178.604 177.300 -0.028 0.000 1.150 451 P CA 1.701 64.776 63.100 -0.040 0.000 0.843 451 P CB -0.152 31.517 31.700 -0.051 0.000 0.787 452 Q N -0.693 119.092 119.800 -0.026 0.000 2.167 452 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 452 Q C 1.964 177.884 176.000 -0.133 0.000 0.970 452 Q CA 0.939 56.620 55.803 -0.203 0.000 0.855 452 Q CB -0.660 27.761 28.738 -0.528 0.000 0.911 452 Q HN 0.119 nan 8.270 nan 0.000 0.438 453 L N 0.081 121.399 121.223 0.159 0.000 2.109 453 L HA -0.076 4.265 4.340 0.001 0.000 0.207 453 L C 1.867 178.802 176.870 0.108 0.000 1.086 453 L CA 1.443 56.429 54.840 0.243 0.000 0.760 453 L CB -0.223 42.040 42.059 0.340 0.000 0.910 453 L HN 0.309 nan 8.230 nan 0.000 0.437 454 L N -0.745 120.523 121.223 0.074 0.000 2.056 454 L HA -0.182 4.159 4.340 0.001 0.000 0.207 454 L C 2.477 179.331 176.870 -0.027 0.000 1.078 454 L CA 1.363 56.209 54.840 0.010 0.000 0.749 454 L CB -0.717 41.310 42.059 -0.052 0.000 0.901 454 L HN 0.312 nan 8.230 nan 0.000 0.433 455 E N 0.426 120.591 120.200 -0.058 0.000 2.070 455 E HA -0.245 4.105 4.350 0.001 0.000 0.197 455 E C 2.323 178.870 176.600 -0.090 0.000 1.004 455 E CA 1.335 57.685 56.400 -0.083 0.000 0.805 455 E CB -0.201 29.429 29.700 -0.116 0.000 0.744 455 E HN 0.436 nan 8.360 nan 0.000 0.451 456 L N 0.390 121.545 121.223 -0.113 0.000 2.093 456 L HA -0.173 4.168 4.340 0.001 0.000 0.208 456 L C 2.454 179.296 176.870 -0.047 0.000 1.085 456 L CA 0.657 55.423 54.840 -0.124 0.000 0.755 456 L CB -0.297 41.669 42.059 -0.156 0.000 0.904 456 L HN 0.160 nan 8.230 nan 0.000 0.435 457 L N -0.115 121.102 121.223 -0.011 0.000 2.042 457 L HA -0.252 4.089 4.340 0.001 0.000 0.210 457 L C 2.315 179.187 176.870 0.003 0.000 1.076 457 L CA 1.487 56.333 54.840 0.010 0.000 0.749 457 L CB -0.499 41.577 42.059 0.028 0.000 0.893 457 L HN 0.339 nan 8.230 nan 0.000 0.432 458 N N -0.925 117.769 118.700 -0.011 0.000 2.188 458 N HA -0.194 4.547 4.740 0.001 0.000 0.184 458 N C 1.906 177.411 175.510 -0.008 0.000 1.018 458 N CA 0.966 54.010 53.050 -0.010 0.000 0.858 458 N CB 0.117 38.592 38.487 -0.020 0.000 0.989 458 N HN 0.209 nan 8.380 nan 0.000 0.426 459 Q N 0.008 119.796 119.800 -0.020 0.000 2.167 459 Q HA -0.031 4.310 4.340 0.001 0.000 0.202 459 Q C 2.120 178.130 176.000 0.015 0.000 0.970 459 Q CA 0.696 56.492 55.803 -0.011 0.000 0.855 459 Q CB -0.194 28.529 28.738 -0.026 0.000 0.911 459 Q HN 0.492 nan 8.270 nan 0.000 0.438 460 L N 0.850 122.084 121.223 0.020 0.000 2.056 460 L HA -0.191 4.149 4.340 0.001 0.000 0.207 460 L C 1.946 178.849 176.870 0.054 0.000 1.078 460 L CA 1.027 55.894 54.840 0.045 0.000 0.749 460 L CB -0.385 41.699 42.059 0.041 0.000 0.901 460 L HN 0.116 nan 8.230 nan 0.000 0.433 461 D N 0.086 120.509 120.400 0.038 0.000 2.123 461 D HA -0.198 4.442 4.640 0.001 0.000 0.196 461 D C 2.046 178.375 176.300 0.048 0.000 0.992 461 D CA 1.279 55.303 54.000 0.041 0.000 0.833 461 D CB -0.048 40.767 40.800 0.026 0.000 0.954 461 D HN 0.447 nan 8.370 nan 0.000 0.455 462 E N 0.364 120.585 120.200 0.036 0.000 2.077 462 E HA -0.141 4.210 4.350 0.001 0.000 0.193 462 E C 2.249 178.886 176.600 0.063 0.000 0.989 462 E CA 0.629 57.050 56.400 0.034 0.000 0.800 462 E CB 0.138 29.842 29.700 0.006 0.000 0.746 462 E HN 0.092 nan 8.360 nan 0.000 0.452 463 R N 0.660 121.209 120.500 0.082 0.000 2.075 463 R HA -0.079 4.262 4.340 0.001 0.000 0.232 463 R C 2.276 178.728 176.300 0.253 0.000 1.126 463 R CA 0.924 57.115 56.100 0.150 0.000 0.963 463 R CB -0.631 29.783 30.300 0.191 0.000 0.858 463 R HN 0.182 nan 8.270 nan 0.000 0.435 464 R N 0.882 121.497 120.500 0.192 0.000 2.080 464 R HA -0.082 4.259 4.340 0.001 0.000 0.236 464 R C 2.392 178.780 176.300 0.146 0.000 1.137 464 R CA 1.355 57.564 56.100 0.182 0.000 0.943 464 R CB -0.352 30.013 30.300 0.108 0.000 0.846 464 R HN 0.136 nan 8.270 nan 0.000 0.431 465 L N -0.138 121.144 121.223 0.100 0.000 2.079 465 L HA -0.222 4.119 4.340 0.001 0.000 0.210 465 L C 2.476 179.378 176.870 0.053 0.000 1.081 465 L CA 1.431 56.310 54.840 0.064 0.000 0.752 465 L CB -0.689 41.399 42.059 0.049 0.000 0.896 465 L HN 0.287 nan 8.230 nan 0.000 0.433 466 Y N -0.046 120.209 120.300 -0.075 0.000 2.053 466 Y HA -0.354 4.199 4.550 0.004 0.000 0.277 466 Y C 2.434 178.218 175.900 -0.193 0.000 1.159 466 Y CA 1.755 59.739 58.100 -0.194 0.000 1.125 466 Y CB -0.657 37.588 38.460 -0.359 0.000 0.969 466 Y HN 0.052 nan 8.280 nan 0.000 0.492 467 Y N 0.515 120.747 120.300 -0.114 0.000 2.293 467 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 467 Y C 2.466 178.269 175.900 -0.160 0.000 1.137 467 Y CA 1.581 59.556 58.100 -0.210 0.000 1.202 467 Y CB -0.556 37.887 38.460 -0.029 0.000 0.990 467 Y HN 0.264 nan 8.280 nan 0.000 0.537 468 E N -0.599 119.626 120.200 0.043 0.000 2.106 468 E HA -0.140 4.211 4.350 0.001 0.000 0.192 468 E C 2.530 179.107 176.600 -0.038 0.000 0.984 468 E CA 0.870 57.278 56.400 0.013 0.000 0.806 468 E CB -0.431 29.285 29.700 0.027 0.000 0.750 468 E HN 0.540 nan 8.360 nan 0.000 0.458 469 G N 1.084 109.834 108.800 -0.084 0.000 2.422 469 G HA2 -0.239 3.722 3.960 0.001 0.000 0.218 469 G HA3 -0.239 3.722 3.960 0.001 0.000 0.218 469 G C 1.539 176.360 174.900 -0.131 0.000 1.146 469 G CA 0.457 45.496 45.100 -0.101 0.000 0.769 469 G HN 0.100 nan 8.290 nan 0.000 0.547 470 L N 0.425 121.520 121.223 -0.213 0.000 2.056 470 L HA -0.127 4.214 4.340 0.001 0.000 0.207 470 L C 3.075 179.902 176.870 -0.072 0.000 1.078 470 L CA 1.601 56.339 54.840 -0.171 0.000 0.749 470 L CB -0.578 41.342 42.059 -0.231 0.000 0.901 470 L HN 0.424 nan 8.230 nan 0.000 0.433 471 Q N 0.334 120.108 119.800 -0.043 0.000 2.135 471 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 471 Q C 1.384 177.371 176.000 -0.022 0.000 0.981 471 Q CA 2.018 57.809 55.803 -0.019 0.000 0.856 471 Q CB -0.155 28.581 28.738 -0.004 0.000 0.902 471 Q HN 0.480 nan 8.270 nan 0.000 0.425 472 D N 0.780 121.163 120.400 -0.028 0.000 2.144 472 D HA -0.113 4.528 4.640 0.001 0.000 0.200 472 D C 1.848 178.133 176.300 -0.024 0.000 0.978 472 D CA 0.938 54.924 54.000 -0.023 0.000 0.833 472 D CB -0.025 40.761 40.800 -0.023 0.000 0.961 472 D HN 0.294 nan 8.370 nan 0.000 0.470 473 K N 0.666 121.046 120.400 -0.033 0.000 2.057 473 K HA -0.065 4.256 4.320 0.001 0.000 0.207 473 K C 2.415 179.004 176.600 -0.019 0.000 1.049 473 K CA 0.387 56.658 56.287 -0.027 0.000 0.931 473 K CB -0.429 32.050 32.500 -0.035 0.000 0.714 473 K HN 0.241 nan 8.250 nan 0.000 0.440 474 L N 0.606 121.817 121.223 -0.019 0.000 2.083 474 L HA -0.171 4.170 4.340 0.001 0.000 0.209 474 L C 2.591 179.456 176.870 -0.009 0.000 1.083 474 L CA 1.054 55.887 54.840 -0.012 0.000 0.752 474 L CB -0.560 41.493 42.059 -0.010 0.000 0.899 474 L HN 0.150 nan 8.230 nan 0.000 0.433 475 A N -0.598 122.216 122.820 -0.010 0.000 1.898 475 A HA -0.219 4.102 4.320 0.001 0.000 0.216 475 A C 2.216 179.796 177.584 -0.007 0.000 1.181 475 A CA 1.292 53.325 52.037 -0.007 0.000 0.620 475 A CB -0.365 18.631 19.000 -0.007 0.000 0.819 475 A HN 0.454 nan 8.150 nan 0.000 0.442 476 Q N -0.547 119.248 119.800 -0.008 0.000 2.084 476 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 476 Q C 2.040 178.036 176.000 -0.006 0.000 0.978 476 Q CA 1.441 57.240 55.803 -0.007 0.000 0.844 476 Q CB -0.324 28.409 28.738 -0.009 0.000 0.898 476 Q HN 0.737 nan 8.270 nan 0.000 0.426 477 I N 0.473 121.039 120.570 -0.006 0.000 2.163 477 I HA -0.327 3.844 4.170 0.001 0.000 0.243 477 I C 2.687 178.802 176.117 -0.003 0.000 1.085 477 I CA 1.224 62.522 61.300 -0.005 0.000 1.347 477 I CB -0.308 37.690 38.000 -0.004 0.000 1.044 477 I HN 0.177 nan 8.210 nan 0.000 0.408 478 R N 1.025 121.523 120.500 -0.003 0.000 2.096 478 R HA -0.231 4.110 4.340 0.001 0.000 0.240 478 R C 1.830 178.129 176.300 -0.002 0.000 1.139 478 R CA 2.273 58.371 56.100 -0.002 0.000 0.952 478 R CB -0.252 30.047 30.300 -0.002 0.000 0.854 478 R HN 0.357 nan 8.270 nan 0.000 0.436 479 D N -0.081 120.317 120.400 -0.002 0.000 2.183 479 D HA -0.089 4.552 4.640 0.001 0.000 0.203 479 D C 1.705 178.004 176.300 -0.002 0.000 0.969 479 D CA 1.322 55.321 54.000 -0.002 0.000 0.842 479 D CB -0.124 40.675 40.800 -0.002 0.000 0.957 479 D HN 0.432 nan 8.370 nan 0.000 0.484 480 A N 1.201 124.019 122.820 -0.002 0.000 1.930 480 A HA -0.159 4.162 4.320 0.001 0.000 0.217 480 A C 2.183 179.766 177.584 -0.002 0.000 1.175 480 A CA 1.477 53.512 52.037 -0.003 0.000 0.627 480 A CB -0.286 18.712 19.000 -0.003 0.000 0.815 480 A HN 0.072 nan 8.150 nan 0.000 0.443 481 R N 0.188 120.688 120.500 -0.001 0.000 2.075 481 R HA -0.003 4.338 4.340 0.001 0.000 0.232 481 R C 2.116 178.417 176.300 0.002 0.000 1.126 481 R CA 2.037 58.137 56.100 0.000 0.000 0.963 481 R CB -1.397 28.903 30.300 0.001 0.000 0.858 481 R HN 0.318 nan 8.270 nan 0.000 0.435 482 G N -0.118 108.683 108.800 0.001 0.000 2.440 482 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 482 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 482 G C 1.597 176.499 174.900 0.003 0.000 1.154 482 G CA 0.986 46.087 45.100 0.002 0.000 0.767 482 G HN 0.516 nan 8.290 nan 0.000 0.552 483 A N 0.415 123.237 122.820 0.002 0.000 1.877 483 A HA 0.041 4.362 4.320 0.001 0.000 0.216 483 A C 2.372 179.957 177.584 0.003 0.000 1.186 483 A CA 1.753 53.791 52.037 0.002 0.000 0.620 483 A CB -0.517 18.482 19.000 -0.000 0.000 0.822 483 A HN 0.460 nan 8.150 nan 0.000 0.443 484 L N 0.130 121.354 121.223 0.001 0.000 2.046 484 L HA -0.110 4.231 4.340 0.001 0.000 0.208 484 L C 2.507 179.381 176.870 0.007 0.000 1.077 484 L CA 2.593 57.434 54.840 0.001 0.000 0.747 484 L CB -0.695 41.363 42.059 -0.001 0.000 0.896 484 L HN 0.309 nan 8.230 nan 0.000 0.432 485 S N -0.102 115.603 115.700 0.009 0.000 2.356 485 S HA -0.140 4.331 4.470 0.001 0.000 0.223 485 S C 2.104 176.714 174.600 0.016 0.000 1.032 485 S CA 1.123 59.331 58.200 0.013 0.000 1.005 485 S CB -0.699 62.507 63.200 0.010 0.000 0.867 485 S HN 0.665 nan 8.310 nan 0.000 0.449 486 A N 1.316 124.144 122.820 0.013 0.000 1.902 486 A HA 0.010 4.331 4.320 0.001 0.000 0.217 486 A C 2.117 179.714 177.584 0.022 0.000 1.181 486 A CA 1.153 53.199 52.037 0.015 0.000 0.623 486 A CB -0.672 18.334 19.000 0.010 0.000 0.818 486 A HN 0.452 nan 8.150 nan 0.000 0.443 487 L N -1.537 119.699 121.223 0.020 0.000 2.156 487 L HA -0.085 4.255 4.340 0.001 0.000 0.208 487 L C 2.808 179.708 176.870 0.050 0.000 1.095 487 L CA 0.931 55.786 54.840 0.026 0.000 0.770 487 L CB -0.371 41.693 42.059 0.009 0.000 0.914 487 L HN 0.324 nan 8.230 nan 0.000 0.439 488 R N -0.059 120.469 120.500 0.047 0.000 2.081 488 R HA -0.208 4.133 4.340 0.001 0.000 0.235 488 R C 2.249 178.604 176.300 0.091 0.000 1.131 488 R CA 1.497 57.644 56.100 0.079 0.000 0.960 488 R CB -0.178 30.153 30.300 0.052 0.000 0.856 488 R HN 0.172 nan 8.270 nan 0.000 0.436 489 E N 1.125 121.357 120.200 0.053 0.000 2.077 489 E HA -0.236 4.115 4.350 0.001 0.000 0.193 489 E C 1.711 178.336 176.600 0.040 0.000 0.989 489 E CA 1.677 58.098 56.400 0.036 0.000 0.800 489 E CB -0.063 29.650 29.700 0.022 0.000 0.746 489 E HN 0.317 nan 8.360 nan 0.000 0.452 490 E N -1.122 119.109 120.200 0.052 0.000 2.085 490 E HA -0.301 4.050 4.350 0.001 0.000 0.194 490 E C 1.985 178.634 176.600 0.082 0.000 0.994 490 E CA 1.371 57.803 56.400 0.053 0.000 0.801 490 E CB -0.303 29.428 29.700 0.051 0.000 0.743 490 E HN 0.436 nan 8.360 nan 0.000 0.453 491 H N 0.674 119.744 119.070 -0.000 0.000 2.352 491 H HA -0.046 4.511 4.556 0.001 0.000 0.299 491 H C 2.020 177.348 175.328 -0.000 0.000 1.097 491 H CA 2.142 58.190 56.048 -0.000 0.000 1.311 491 H CB 0.092 29.855 29.762 -0.000 0.000 1.377 491 H HN 0.069 nan 8.280 nan 0.000 0.504 492 R N 0.113 120.562 120.500 -0.086 0.000 2.092 492 R HA -0.082 4.259 4.340 0.001 0.000 0.231 492 R C 2.378 178.617 176.300 -0.102 0.000 1.119 492 R CA 1.356 57.371 56.100 -0.142 0.000 0.970 492 R CB -0.116 30.150 30.300 -0.058 0.000 0.864 492 R HN 0.512 nan 8.270 nan 0.000 0.440 493 E N 0.956 121.126 120.200 -0.049 0.000 2.049 493 E HA -0.226 4.124 4.350 0.001 0.000 0.198 493 E C 1.914 178.486 176.600 -0.045 0.000 1.007 493 E CA 1.551 57.930 56.400 -0.034 0.000 0.809 493 E CB 0.035 29.729 29.700 -0.011 0.000 0.749 493 E HN 0.233 nan 8.360 nan 0.000 0.450 494 K N 0.353 120.724 120.400 -0.048 0.000 2.057 494 K HA -0.125 4.196 4.320 0.001 0.000 0.207 494 K C 2.170 178.726 176.600 -0.073 0.000 1.049 494 K CA 0.941 57.204 56.287 -0.041 0.000 0.931 494 K CB -0.107 32.391 32.500 -0.004 0.000 0.714 494 K HN 0.108 nan 8.250 nan 0.000 0.440 495 L N 0.408 121.542 121.223 -0.150 0.000 2.083 495 L HA -0.184 4.156 4.340 0.001 0.000 0.209 495 L C 2.428 179.247 176.870 -0.085 0.000 1.083 495 L CA 1.245 55.997 54.840 -0.146 0.000 0.752 495 L CB -0.300 41.615 42.059 -0.239 0.000 0.899 495 L HN 0.169 nan 8.230 nan 0.000 0.433 496 R N -0.546 119.909 120.500 -0.074 0.000 2.092 496 R HA -0.124 4.217 4.340 0.001 0.000 0.231 496 R C 2.404 178.684 176.300 -0.033 0.000 1.119 496 R CA 0.937 57.009 56.100 -0.046 0.000 0.970 496 R CB -0.227 30.049 30.300 -0.039 0.000 0.864 496 R HN 0.252 nan 8.270 nan 0.000 0.440 497 R N 0.395 120.876 120.500 -0.032 0.000 2.115 497 R HA -0.043 4.298 4.340 0.001 0.000 0.230 497 R C 1.990 178.279 176.300 -0.018 0.000 1.111 497 R CA 1.277 57.364 56.100 -0.020 0.000 0.976 497 R CB -0.041 30.250 30.300 -0.016 0.000 0.870 497 R HN 0.194 nan 8.270 nan 0.000 0.445 498 A N 0.137 122.944 122.820 -0.022 0.000 1.970 498 A HA 0.055 4.376 4.320 0.001 0.000 0.216 498 A C 2.151 179.726 177.584 -0.016 0.000 1.170 498 A CA 1.160 53.187 52.037 -0.016 0.000 0.645 498 A CB -0.283 18.707 19.000 -0.016 0.000 0.816 498 A HN 0.439 nan 8.150 nan 0.000 0.447 499 A N 0.087 122.894 122.820 -0.021 0.000 1.968 499 A HA -0.069 4.252 4.320 0.001 0.000 0.217 499 A C 1.741 179.316 177.584 -0.014 0.000 1.169 499 A CA 1.381 53.407 52.037 -0.018 0.000 0.638 499 A CB -0.372 18.615 19.000 -0.023 0.000 0.812 499 A HN 0.583 nan 8.150 nan 0.000 0.446 500 E N 0.100 120.291 120.200 -0.014 0.000 2.478 500 E HA -0.027 4.324 4.350 0.001 0.000 0.198 500 E C 0.573 177.168 176.600 -0.008 0.000 1.046 500 E CA 0.084 56.478 56.400 -0.011 0.000 0.870 500 E CB 0.162 29.856 29.700 -0.011 0.000 0.818 500 E HN 0.524 nan 8.360 nan 0.000 0.527 501 E N 0.000 120.195 120.200 -0.008 0.000 2.725 501 E HA 0.000 4.351 4.350 0.001 0.000 0.291 501 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 501 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 501 E HN 0.000 nan 8.360 nan 0.000 0.440