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 2ipq_1_X DATA FIRST_RESID 396 DATA SEQUENCE LSSTELGDLF WSWLRDGLRE GDIPVNTADA CVHLTCGFVF ISVPGVFFLF DATA SEQUENCE LKSHXXXXXX XXXXXGRKEQ VQAAFEKXRK HRVSDSRRFW QCCLYEEPGG DATA SEQUENCE RGRYKKLTGY LIKXSEIYXN GNFPDDSLFL KVI 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 396 L HA 0.000 nan 4.340 nan 0.000 0.249 396 L C 0.000 176.887 176.870 0.029 0.000 1.165 396 L CA 0.000 54.864 54.840 0.039 0.000 0.813 396 L CB 0.000 42.092 42.059 0.055 0.000 0.961 397 S N -1.747 113.970 115.700 0.028 0.000 2.595 397 S HA 0.431 4.942 4.470 0.068 0.000 0.281 397 S C 0.440 175.048 174.600 0.014 0.000 1.117 397 S CA 0.103 58.313 58.200 0.017 0.000 0.873 397 S CB 1.718 64.927 63.200 0.015 0.000 1.108 397 S HN 0.660 nan 8.310 nan 0.000 0.477 398 S N 0.949 116.649 115.700 0.000 0.000 2.380 398 S HA -0.164 4.347 4.470 0.068 0.000 0.229 398 S C 1.667 176.267 174.600 -0.001 0.000 1.043 398 S CA 2.550 60.743 58.200 -0.011 0.000 1.038 398 S CB -1.150 62.036 63.200 -0.023 0.000 0.872 398 S HN 0.839 nan 8.310 nan 0.000 0.456 399 T N 0.941 115.498 114.554 0.006 0.000 2.737 399 T HA 0.002 4.393 4.350 0.068 0.000 0.265 399 T C 2.261 176.985 174.700 0.041 0.000 1.038 399 T CA 1.826 63.935 62.100 0.016 0.000 1.144 399 T CB -0.874 68.002 68.868 0.012 0.000 0.866 399 T HN 0.746 nan 8.240 nan 0.000 0.434 400 E N 1.282 121.508 120.200 0.044 0.000 2.047 400 E HA -0.006 4.385 4.350 0.068 0.000 0.191 400 E C 2.049 178.698 176.600 0.081 0.000 0.987 400 E CA 1.226 57.663 56.400 0.062 0.000 0.799 400 E CB -1.014 28.718 29.700 0.054 0.000 0.752 400 E HN 0.342 nan 8.360 nan 0.000 0.449 401 L N 1.106 122.369 121.223 0.066 0.000 2.017 401 L HA 0.070 4.451 4.340 0.068 0.000 0.208 401 L C 2.721 179.635 176.870 0.072 0.000 1.073 401 L CA 2.546 57.426 54.840 0.068 0.000 0.745 401 L CB -1.014 41.066 42.059 0.033 0.000 0.894 401 L HN 0.359 nan 8.230 nan 0.000 0.432 402 G N -0.876 107.969 108.800 0.075 0.000 2.553 402 G HA2 -0.346 3.655 3.960 0.068 0.000 0.218 402 G HA3 -0.346 3.655 3.960 0.068 0.000 0.218 402 G C 1.341 176.400 174.900 0.265 0.000 1.195 402 G CA 1.007 46.197 45.100 0.150 0.000 0.779 402 G HN 0.447 nan 8.290 nan 0.000 0.577 403 D N 0.085 120.605 120.400 0.200 0.000 2.149 403 D HA -0.073 4.608 4.640 0.068 0.000 0.198 403 D C 2.473 178.922 176.300 0.249 0.000 0.990 403 D CA 0.363 54.509 54.000 0.242 0.000 0.839 403 D CB -0.244 40.655 40.800 0.164 0.000 0.948 403 D HN 0.264 nan 8.370 nan 0.000 0.460 404 L N -0.231 121.108 121.223 0.194 0.000 2.017 404 L HA -0.176 4.205 4.340 0.068 0.000 0.208 404 L C 2.370 179.374 176.870 0.224 0.000 1.073 404 L CA 1.093 56.043 54.840 0.183 0.000 0.745 404 L CB -0.260 41.895 42.059 0.161 0.000 0.894 404 L HN -0.008 nan 8.230 nan 0.000 0.432 405 F N -0.538 119.370 119.950 -0.069 0.000 2.134 405 F HA -0.297 4.270 4.527 0.066 0.000 0.299 405 F C 2.313 178.232 175.800 0.198 0.000 1.097 405 F CA 1.676 59.498 58.000 -0.297 0.000 1.264 405 F CB -0.525 38.108 39.000 -0.611 0.000 1.001 405 F HN 0.252 nan 8.300 nan 0.000 0.479 406 W N 0.566 121.921 121.300 0.092 0.000 2.409 406 W HA -0.140 4.560 4.660 0.066 0.000 0.299 406 W C 2.463 178.962 176.519 -0.034 0.000 1.203 406 W CA 1.321 58.686 57.345 0.033 0.000 1.298 406 W CB -0.735 28.874 29.460 0.248 0.000 1.127 406 W HN 0.205 nan 8.180 nan 0.000 0.528 407 S N 0.377 116.073 115.700 -0.007 0.000 2.370 407 S HA -0.305 4.206 4.470 0.068 0.000 0.226 407 S C 1.605 176.139 174.600 -0.109 0.000 1.033 407 S CA 2.023 60.164 58.200 -0.099 0.000 1.011 407 S CB -1.169 62.077 63.200 0.077 0.000 0.852 407 S HN 0.503 nan 8.310 nan 0.000 0.457 408 W N 1.659 122.862 121.300 -0.162 0.000 2.355 408 W HA -0.003 4.697 4.660 0.067 0.000 0.309 408 W C 1.996 178.353 176.519 -0.269 0.000 1.206 408 W CA 1.284 58.575 57.345 -0.090 0.000 1.284 408 W CB -0.503 29.068 29.460 0.184 0.000 1.145 408 W HN 0.286 nan 8.180 nan 0.000 0.502 409 L N 1.343 122.259 121.223 -0.512 0.000 2.027 409 L HA -0.159 4.222 4.340 0.068 0.000 0.206 409 L C 2.686 179.064 176.870 -0.821 0.000 1.074 409 L CA 2.018 56.319 54.840 -0.898 0.000 0.745 409 L CB -1.022 40.569 42.059 -0.780 0.000 0.898 409 L HN 0.094 nan 8.230 nan 0.000 0.433 410 R N 0.042 120.012 120.500 -0.883 0.000 2.066 410 R HA -0.163 4.218 4.340 0.068 0.000 0.232 410 R C 1.725 177.670 176.300 -0.592 0.000 1.131 410 R CA 1.883 57.452 56.100 -0.886 0.000 0.955 410 R CB -0.228 29.333 30.300 -1.231 0.000 0.851 410 R HN 0.422 nan 8.270 nan 0.000 0.432 411 D N -0.827 119.289 120.400 -0.474 0.000 2.224 411 D HA -0.043 4.638 4.640 0.068 0.000 0.205 411 D C 1.631 177.735 176.300 -0.326 0.000 0.965 411 D CA 1.157 54.966 54.000 -0.317 0.000 0.852 411 D CB -0.345 40.332 40.800 -0.205 0.000 0.947 411 D HN 0.459 nan 8.370 nan 0.000 0.494 412 G N 0.473 108.990 108.800 -0.472 0.000 2.403 412 G HA2 -0.136 3.865 3.960 0.068 0.000 0.216 412 G HA3 -0.136 3.865 3.960 0.068 0.000 0.216 412 G C 1.698 176.371 174.900 -0.379 0.000 1.154 412 G CA 0.105 44.912 45.100 -0.488 0.000 0.784 412 G HN 0.237 nan 8.290 nan 0.000 0.538 413 L N -0.316 120.653 121.223 -0.422 0.000 2.072 413 L HA 0.037 4.417 4.340 0.068 0.000 0.205 413 L C 3.127 179.906 176.870 -0.153 0.000 1.079 413 L CA 0.634 55.300 54.840 -0.290 0.000 0.752 413 L CB -0.317 41.480 42.059 -0.436 0.000 0.906 413 L HN 0.117 nan 8.230 nan 0.000 0.436 414 R N 0.030 120.380 120.500 -0.251 0.000 2.127 414 R HA -0.138 4.243 4.340 0.068 0.000 0.238 414 R C 1.411 177.690 176.300 -0.035 0.000 1.134 414 R CA 0.968 57.008 56.100 -0.099 0.000 0.975 414 R CB -0.094 30.113 30.300 -0.156 0.000 0.865 414 R HN 0.347 nan 8.270 nan 0.000 0.447 415 E N -0.673 119.476 120.200 -0.086 0.000 2.463 415 E HA 0.083 4.474 4.350 0.068 0.000 0.193 415 E C 0.699 177.272 176.600 -0.046 0.000 1.041 415 E CA 0.325 56.690 56.400 -0.059 0.000 0.879 415 E CB 0.805 30.459 29.700 -0.078 0.000 0.997 415 E HN 0.449 nan 8.360 nan 0.000 0.478 416 G N 2.599 111.377 108.800 -0.037 0.000 2.273 416 G HA2 -0.305 3.696 3.960 0.068 0.000 0.280 416 G HA3 -0.305 3.696 3.960 0.068 0.000 0.280 416 G C 0.498 175.364 174.900 -0.056 0.000 1.047 416 G CA 0.822 45.907 45.100 -0.026 0.000 0.869 416 G HN 0.267 nan 8.290 nan 0.000 0.502 417 D N -0.909 119.429 120.400 -0.103 0.000 2.392 417 D HA 0.231 4.912 4.640 0.068 0.000 0.206 417 D C 1.103 177.326 176.300 -0.128 0.000 1.046 417 D CA 0.145 54.080 54.000 -0.108 0.000 0.865 417 D CB 0.196 40.916 40.800 -0.134 0.000 0.969 417 D HN 0.501 nan 8.370 nan 0.000 0.509 418 I N 1.509 121.973 120.570 -0.178 0.000 2.378 418 I HA 0.311 4.522 4.170 0.068 0.000 0.291 418 I C -2.157 173.902 176.117 -0.097 0.000 0.992 418 I CA -2.236 58.959 61.300 -0.174 0.000 1.154 418 I CB 1.893 39.677 38.000 -0.359 0.000 1.315 418 I HN -0.211 nan 8.210 nan 0.000 0.448 419 P HA 0.073 nan 4.420 nan 0.000 0.265 419 P C -0.951 176.309 177.300 -0.066 0.000 1.193 419 P CA 0.022 63.098 63.100 -0.039 0.000 0.765 419 P CB 0.773 32.464 31.700 -0.016 0.000 0.823 420 V N 3.590 123.459 119.914 -0.074 0.000 2.888 420 V HA 0.414 4.574 4.120 0.068 0.000 0.309 420 V C -0.605 175.404 176.094 -0.142 0.000 1.114 420 V CA -0.530 61.698 62.300 -0.121 0.000 0.940 420 V CB 1.649 33.457 31.823 -0.025 0.000 1.021 420 V HN 0.640 nan 8.190 nan 0.000 0.426 421 N N 2.331 120.829 118.700 -0.335 0.000 2.818 421 N HA -0.123 4.658 4.740 0.068 0.000 0.250 421 N C -0.159 175.472 175.510 0.201 0.000 1.108 421 N CA 1.474 54.520 53.050 -0.005 0.000 0.745 421 N CB -1.365 37.186 38.487 0.107 0.000 1.104 421 N HN 0.764 nan 8.380 nan 0.000 0.557 422 T N -1.113 113.455 114.554 0.024 0.000 2.924 422 T HA 0.689 5.080 4.350 0.068 0.000 0.291 422 T C 1.302 175.872 174.700 -0.217 0.000 1.045 422 T CA 0.021 62.081 62.100 -0.068 0.000 1.015 422 T CB 1.699 70.528 68.868 -0.065 0.000 1.103 422 T HN 0.131 nan 8.240 nan 0.000 0.496 423 A N 0.897 123.303 122.820 -0.691 0.000 2.076 423 A HA -0.074 4.287 4.320 0.068 0.000 0.220 423 A C 1.467 178.967 177.584 -0.142 0.000 1.160 423 A CA 1.643 53.337 52.037 -0.573 0.000 0.653 423 A CB -0.214 18.453 19.000 -0.554 0.000 0.801 423 A HN 0.791 nan 8.150 nan 0.000 0.455 424 D N -1.266 119.090 120.400 -0.073 0.000 2.433 424 D HA 0.358 5.039 4.640 0.068 0.000 0.211 424 D C 0.569 176.909 176.300 0.066 0.000 1.114 424 D CA 0.547 54.551 54.000 0.008 0.000 0.837 424 D CB 0.358 41.152 40.800 -0.010 0.000 0.984 424 D HN 0.407 nan 8.370 nan 0.000 0.505 425 A N 0.653 123.521 122.820 0.079 0.000 2.322 425 A HA 0.266 4.627 4.320 0.068 0.000 0.269 425 A C 1.405 179.093 177.584 0.173 0.000 1.094 425 A CA -0.410 51.652 52.037 0.042 0.000 0.807 425 A CB 0.569 19.474 19.000 -0.158 0.000 1.047 425 A HN 0.413 nan 8.150 nan 0.000 0.487 426 C N 0.072 119.455 119.300 0.139 0.000 2.855 426 C HA 0.570 5.070 4.460 0.068 0.000 0.279 426 C C 0.055 175.161 174.990 0.192 0.000 1.270 426 C CA -0.483 58.659 59.018 0.207 0.000 1.702 426 C CB -1.887 25.948 27.740 0.157 0.000 1.949 426 C HN 0.401 nan 8.230 nan 0.000 0.618 427 V N 2.219 122.187 119.914 0.091 0.000 2.588 427 V HA 0.539 4.700 4.120 0.068 0.000 0.304 427 V C -0.938 175.118 176.094 -0.063 0.000 1.042 427 V CA -0.118 62.230 62.300 0.080 0.000 0.877 427 V CB 1.348 33.169 31.823 -0.004 0.000 0.996 427 V HN 0.490 nan 8.190 nan 0.000 0.425 428 H N 4.123 123.357 119.070 0.273 0.000 2.782 428 H HA 0.458 5.056 4.556 0.071 0.000 0.347 428 H C -1.197 174.273 175.328 0.237 0.000 1.038 428 H CA -0.674 55.527 56.048 0.255 0.000 1.255 428 H CB 2.424 32.352 29.762 0.277 0.000 1.623 428 H HN 0.395 nan 8.280 nan 0.000 0.525 429 L N 2.525 123.902 121.223 0.257 0.000 2.349 429 L HA 0.282 4.663 4.340 0.068 0.000 0.275 429 L C 0.321 177.298 176.870 0.177 0.000 1.115 429 L CA 0.492 55.445 54.840 0.188 0.000 0.820 429 L CB 0.999 43.119 42.059 0.102 0.000 1.135 429 L HN 0.638 nan 8.230 nan 0.000 0.445 430 T N 0.921 115.569 114.554 0.157 0.000 3.483 430 T HA 0.053 4.444 4.350 0.068 0.000 0.329 430 T C -0.449 174.327 174.700 0.127 0.000 1.014 430 T CA -0.660 61.516 62.100 0.126 0.000 1.056 430 T CB 0.919 69.855 68.868 0.112 0.000 1.090 430 T HN 0.741 nan 8.240 nan 0.000 0.460 431 C N 3.104 122.451 119.300 0.079 0.000 3.069 431 C HA -0.031 4.470 4.460 0.068 0.000 0.249 431 C C 1.838 176.851 174.990 0.039 0.000 1.370 431 C CA 1.982 61.039 59.018 0.066 0.000 2.276 431 C CB -2.212 25.579 27.740 0.084 0.000 1.466 431 C HN 2.036 nan 8.230 nan 0.000 0.470 432 G N 0.091 108.831 108.800 -0.100 0.000 2.176 432 G HA2 -0.193 3.808 3.960 0.068 0.000 0.232 432 G HA3 -0.193 3.808 3.960 0.068 0.000 0.232 432 G C -0.160 174.355 174.900 -0.643 0.000 0.986 432 G CA 0.311 45.181 45.100 -0.383 0.000 0.643 432 G HN 0.941 nan 8.290 nan 0.000 0.522 433 F N -0.596 119.319 119.950 -0.059 0.000 2.588 433 F HA 0.688 5.260 4.527 0.075 0.000 0.314 433 F C 0.183 176.005 175.800 0.037 0.000 1.069 433 F CA -1.140 56.844 58.000 -0.028 0.000 0.931 433 F CB 2.279 41.243 39.000 -0.060 0.000 1.260 433 F HN -0.011 nan 8.300 nan 0.000 0.465 434 V N 2.970 123.063 119.914 0.298 0.000 2.370 434 V HA 0.224 4.385 4.120 0.068 0.000 0.279 434 V C -0.696 175.589 176.094 0.318 0.000 1.029 434 V CA -0.705 61.756 62.300 0.269 0.000 0.870 434 V CB 1.043 32.986 31.823 0.199 0.000 0.984 434 V HN 0.553 nan 8.190 nan 0.000 0.451 435 F N 7.580 127.644 119.950 0.191 0.000 2.411 435 F HA 0.648 5.219 4.527 0.073 0.000 0.350 435 F C 0.106 176.031 175.800 0.208 0.000 1.114 435 F CA -0.780 57.333 58.000 0.189 0.000 1.135 435 F CB 0.748 39.850 39.000 0.170 0.000 1.120 435 F HN 0.524 nan 8.300 nan 0.000 0.495 436 I N 4.218 124.531 120.570 -0.428 0.000 2.389 436 I HA 0.524 4.735 4.170 0.068 0.000 0.288 436 I C -0.541 175.201 176.117 -0.625 0.000 0.999 436 I CA -0.651 60.450 61.300 -0.332 0.000 1.129 436 I CB 1.599 39.538 38.000 -0.101 0.000 1.288 436 I HN 0.591 nan 8.210 nan 0.000 0.444 437 S N 6.202 121.666 115.700 -0.393 0.000 2.584 437 S HA 0.659 5.170 4.470 0.068 0.000 0.273 437 S C -0.077 174.447 174.600 -0.127 0.000 1.311 437 S CA -0.451 57.599 58.200 -0.250 0.000 1.034 437 S CB 1.728 65.029 63.200 0.168 0.000 0.939 437 S HN 1.034 nan 8.310 nan 0.000 0.513 438 V N 0.443 120.311 119.914 -0.078 0.000 2.680 438 V HA 0.702 4.863 4.120 0.068 0.000 0.309 438 V C -2.005 174.073 176.094 -0.028 0.000 1.052 438 V CA -1.989 60.292 62.300 -0.032 0.000 0.908 438 V CB 1.557 33.432 31.823 0.088 0.000 1.001 438 V HN 0.860 nan 8.190 nan 0.000 0.431 439 P HA 0.160 nan 4.420 nan 0.000 0.249 439 P C 1.464 178.642 177.300 -0.203 0.000 1.229 439 P CA 0.981 63.968 63.100 -0.189 0.000 0.788 439 P CB 0.288 31.675 31.700 -0.521 0.000 1.072 440 G N 1.304 110.113 108.800 0.015 0.000 2.513 440 G HA2 -0.300 3.701 3.960 0.068 0.000 0.219 440 G HA3 -0.300 3.701 3.960 0.068 0.000 0.219 440 G C 1.570 176.543 174.900 0.122 0.000 1.160 440 G CA 0.981 46.173 45.100 0.153 0.000 0.767 440 G HN 0.314 nan 8.290 nan 0.000 0.571 441 V N -0.391 119.508 119.914 -0.024 0.000 2.667 441 V HA 0.017 4.178 4.120 0.068 0.000 0.252 441 V C 2.442 178.568 176.094 0.053 0.000 1.065 441 V CA 1.575 63.879 62.300 0.007 0.000 1.083 441 V CB -0.433 31.299 31.823 -0.152 0.000 0.692 441 V HN 0.292 nan 8.190 nan 0.000 0.468 442 F N -0.748 119.254 119.950 0.088 0.000 2.234 442 F HA 0.088 4.656 4.527 0.068 0.000 0.296 442 F C 2.037 177.920 175.800 0.138 0.000 1.089 442 F CA 1.083 59.096 58.000 0.022 0.000 1.343 442 F CB -0.969 37.894 39.000 -0.227 0.000 1.040 442 F HN 0.177 nan 8.300 nan 0.000 0.498 443 F N -0.226 119.892 119.950 0.279 0.000 2.171 443 F HA -0.165 4.404 4.527 0.069 0.000 0.300 443 F C 2.292 178.171 175.800 0.132 0.000 1.090 443 F CA 0.645 58.749 58.000 0.173 0.000 1.293 443 F CB -1.280 37.798 39.000 0.131 0.000 1.013 443 F HN -0.051 nan 8.300 nan 0.000 0.486 444 L N -0.722 120.710 121.223 0.348 0.000 2.056 444 L HA -0.175 4.206 4.340 0.068 0.000 0.207 444 L C 2.305 179.231 176.870 0.093 0.000 1.078 444 L CA 1.436 56.437 54.840 0.267 0.000 0.749 444 L CB -1.209 41.069 42.059 0.365 0.000 0.901 444 L HN 0.112 nan 8.230 nan 0.000 0.433 445 F N -0.445 119.308 119.950 -0.328 0.000 2.043 445 F HA -0.292 4.276 4.527 0.069 0.000 0.297 445 F C 2.107 177.733 175.800 -0.291 0.000 1.121 445 F CA 1.817 59.291 58.000 -0.877 0.000 1.199 445 F CB -0.544 38.112 39.000 -0.573 0.000 0.968 445 F HN 0.073 nan 8.300 nan 0.000 0.478 446 L N 1.039 122.260 121.223 -0.004 0.000 2.129 446 L HA -0.241 4.140 4.340 0.068 0.000 0.212 446 L C 2.424 179.222 176.870 -0.120 0.000 1.087 446 L CA 2.044 56.868 54.840 -0.027 0.000 0.757 446 L CB -1.509 40.683 42.059 0.221 0.000 0.896 446 L HN 0.327 nan 8.230 nan 0.000 0.434 447 K N -0.844 119.512 120.400 -0.073 0.000 2.217 447 K HA -0.091 4.270 4.320 0.068 0.000 0.202 447 K C 2.000 178.517 176.600 -0.138 0.000 1.051 447 K CA 1.281 57.532 56.287 -0.060 0.000 0.952 447 K CB 0.106 32.613 32.500 0.011 0.000 0.736 447 K HN 0.400 nan 8.250 nan 0.000 0.453 448 S N -1.426 114.118 115.700 -0.260 0.000 2.517 448 S HA 0.094 4.605 4.470 0.068 0.000 0.214 448 S C 0.226 174.449 174.600 -0.628 0.000 0.991 448 S CA -0.461 57.516 58.200 -0.371 0.000 0.906 448 S CB -0.135 62.881 63.200 -0.307 0.000 0.789 448 S HN 0.313 nan 8.310 nan 0.000 0.513 462 R N 0.643 121.162 120.500 0.033 0.000 2.092 462 R HA 0.113 4.494 4.340 0.068 0.000 0.231 462 R C 2.475 178.774 176.300 -0.003 0.000 1.119 462 R CA 1.599 57.721 56.100 0.036 0.000 0.970 462 R CB -0.067 30.282 30.300 0.081 0.000 0.864 462 R HN 0.236 nan 8.270 nan 0.000 0.440 463 K N 1.091 121.493 120.400 0.005 0.000 2.057 463 K HA -0.202 4.159 4.320 0.068 0.000 0.207 463 K C 1.720 178.145 176.600 -0.291 0.000 1.049 463 K CA 1.648 57.854 56.287 -0.135 0.000 0.931 463 K CB -0.056 32.374 32.500 -0.116 0.000 0.714 463 K HN 0.238 nan 8.250 nan 0.000 0.440 464 E N 0.333 120.429 120.200 -0.174 0.000 2.058 464 E HA -0.253 4.138 4.350 0.068 0.000 0.194 464 E C 2.147 178.625 176.600 -0.203 0.000 0.997 464 E CA 1.497 57.791 56.400 -0.176 0.000 0.801 464 E CB 0.074 29.720 29.700 -0.090 0.000 0.746 464 E HN 0.293 nan 8.360 nan 0.000 0.450 465 Q N -0.165 119.543 119.800 -0.154 0.000 2.002 465 Q HA -0.176 4.205 4.340 0.068 0.000 0.204 465 Q C 2.218 178.091 176.000 -0.211 0.000 0.988 465 Q CA 2.118 57.840 55.803 -0.135 0.000 0.843 465 Q CB -0.136 28.560 28.738 -0.070 0.000 0.908 465 Q HN 0.166 nan 8.270 nan 0.000 0.420 466 V N 0.502 120.246 119.914 -0.284 0.000 2.287 466 V HA -0.339 3.822 4.120 0.068 0.000 0.248 466 V C 2.320 178.013 176.094 -0.670 0.000 1.053 466 V CA 2.313 64.352 62.300 -0.434 0.000 1.027 466 V CB -0.864 30.675 31.823 -0.473 0.000 0.646 466 V HN 0.487 nan 8.190 nan 0.000 0.447 467 Q N 0.267 119.470 119.800 -0.995 0.000 2.061 467 Q HA -0.241 4.140 4.340 0.068 0.000 0.204 467 Q C 2.253 178.064 176.000 -0.314 0.000 0.984 467 Q CA 2.324 57.574 55.803 -0.923 0.000 0.846 467 Q CB -0.406 27.807 28.738 -0.875 0.000 0.902 467 Q HN 0.605 nan 8.270 nan 0.000 0.421 468 A N 0.735 123.408 122.820 -0.245 0.000 1.908 468 A HA -0.181 4.180 4.320 0.068 0.000 0.218 468 A C 2.309 179.816 177.584 -0.130 0.000 1.181 468 A CA 1.989 53.941 52.037 -0.141 0.000 0.627 468 A CB -1.182 17.751 19.000 -0.110 0.000 0.818 468 A HN 0.611 nan 8.150 nan 0.000 0.445 469 A N -1.275 121.461 122.820 -0.138 0.000 1.898 469 A HA 0.009 4.370 4.320 0.068 0.000 0.216 469 A C 2.041 179.592 177.584 -0.056 0.000 1.181 469 A CA 1.600 53.585 52.037 -0.087 0.000 0.620 469 A CB -0.721 18.237 19.000 -0.069 0.000 0.819 469 A HN 0.726 nan 8.150 nan 0.000 0.442 470 F N 1.172 120.977 119.950 -0.242 0.000 2.095 470 F HA -0.165 4.401 4.527 0.065 0.000 0.298 470 F C 2.104 177.797 175.800 -0.178 0.000 1.104 470 F CA 2.201 60.087 58.000 -0.189 0.000 1.232 470 F CB -0.471 38.337 39.000 -0.320 0.000 0.987 470 F HN 0.370 nan 8.300 nan 0.000 0.475 471 E N 0.294 120.237 120.200 -0.427 0.000 2.204 471 E HA -0.153 4.238 4.350 0.068 0.000 0.195 471 E C 1.013 177.452 176.600 -0.268 0.000 0.990 471 E CA 0.624 56.735 56.400 -0.481 0.000 0.821 471 E CB -0.065 29.484 29.700 -0.253 0.000 0.750 471 E HN 0.421 nan 8.360 nan 0.000 0.477 475 K N 0.621 120.717 120.400 -0.508 0.000 2.323 475 K HA 0.069 4.430 4.320 0.068 0.000 0.197 475 K C 0.917 177.414 176.600 -0.171 0.000 1.043 475 K CA 0.608 56.639 56.287 -0.426 0.000 0.997 475 K CB 0.134 32.161 32.500 -0.789 0.000 0.807 475 K HN 0.441 nan 8.250 nan 0.000 0.497 476 H N 0.977 119.910 119.070 -0.229 0.000 2.615 476 H HA 0.214 4.809 4.556 0.065 0.000 0.363 476 H C -0.065 175.292 175.328 0.049 0.000 1.148 476 H CA -0.483 55.561 56.048 -0.007 0.000 1.401 476 H CB 0.723 30.469 29.762 -0.027 0.000 1.461 476 H HN -0.147 nan 8.280 nan 0.000 0.588 477 R N 1.583 122.178 120.500 0.158 0.000 2.489 477 R HA 0.284 4.665 4.340 0.068 0.000 0.287 477 R C -1.307 175.125 176.300 0.219 0.000 1.053 477 R CA -0.361 55.804 56.100 0.108 0.000 1.036 477 R CB 0.332 30.616 30.300 -0.027 0.000 0.966 477 R HN 0.451 nan 8.270 nan 0.000 0.432 478 V N 3.828 123.805 119.914 0.105 0.000 2.443 478 V HA 0.189 4.350 4.120 0.068 0.000 0.293 478 V C -0.477 175.701 176.094 0.139 0.000 1.021 478 V CA -0.541 61.832 62.300 0.122 0.000 0.848 478 V CB 1.603 33.407 31.823 -0.033 0.000 0.998 478 V HN 0.821 nan 8.190 nan 0.000 0.424 479 S N 3.976 119.797 115.700 0.201 0.000 2.532 479 S HA 0.395 4.906 4.470 0.068 0.000 0.318 479 S C 0.051 174.686 174.600 0.057 0.000 1.083 479 S CA -0.381 57.924 58.200 0.174 0.000 1.131 479 S CB 0.002 63.416 63.200 0.356 0.000 0.973 479 S HN 0.911 nan 8.310 nan 0.000 0.468 480 D N 3.740 124.161 120.400 0.036 0.000 2.697 480 D HA -0.213 4.467 4.640 0.068 0.000 0.238 480 D C 0.680 176.966 176.300 -0.024 0.000 1.152 480 D CA 2.139 56.142 54.000 0.006 0.000 0.666 480 D CB -1.487 39.319 40.800 0.011 0.000 1.037 480 D HN 1.382 nan 8.370 nan 0.000 0.423 481 S N -1.612 114.072 115.700 -0.027 0.000 2.427 481 S HA -0.369 4.142 4.470 0.068 0.000 0.253 481 S C 0.358 174.909 174.600 -0.081 0.000 1.246 481 S CA 1.452 59.627 58.200 -0.042 0.000 1.421 481 S CB -1.323 61.856 63.200 -0.034 0.000 1.769 481 S HN 0.926 nan 8.310 nan 0.000 0.620 482 R N 2.301 122.716 120.500 -0.141 0.000 2.221 482 R HA 0.575 4.956 4.340 0.068 0.000 0.327 482 R C 1.454 177.550 176.300 -0.341 0.000 1.033 482 R CA -0.237 55.685 56.100 -0.296 0.000 0.887 482 R CB 0.519 30.524 30.300 -0.490 0.000 1.057 482 R HN 0.659 nan 8.270 nan 0.000 0.455 483 R N 2.762 123.084 120.500 -0.297 0.000 2.344 483 R HA 0.169 4.550 4.340 0.068 0.000 0.209 483 R C -0.667 175.418 176.300 -0.359 0.000 0.886 483 R CA -0.143 55.843 56.100 -0.191 0.000 1.040 483 R CB 0.383 30.557 30.300 -0.210 0.000 1.114 483 R HN 0.269 nan 8.270 nan 0.000 0.547 484 F N 0.935 120.789 119.950 -0.161 0.000 2.458 484 F HA 0.466 5.029 4.527 0.061 0.000 0.336 484 F C -0.168 175.543 175.800 -0.149 0.000 1.114 484 F CA -1.141 56.804 58.000 -0.092 0.000 0.987 484 F CB 1.167 40.076 39.000 -0.153 0.000 1.130 484 F HN -0.087 nan 8.300 nan 0.000 0.458 485 W N 2.966 124.420 121.300 0.257 0.000 2.627 485 W HA 0.413 5.074 4.660 0.002 0.000 0.339 485 W C -0.527 176.127 176.519 0.224 0.000 1.058 485 W CA -0.813 56.652 57.345 0.201 0.000 1.223 485 W CB 2.020 31.583 29.460 0.171 0.000 1.389 485 W HN 0.267 nan 8.180 nan 0.000 0.541 486 Q N 1.714 121.681 119.800 0.278 0.000 2.243 486 Q HA 0.399 4.780 4.340 0.068 0.000 0.252 486 Q C -0.448 175.586 176.000 0.056 0.000 0.909 486 Q CA -0.078 55.818 55.803 0.155 0.000 0.922 486 Q CB 2.268 31.047 28.738 0.068 0.000 1.215 486 Q HN 0.312 nan 8.270 nan 0.000 0.427 487 C N 1.139 120.404 119.300 -0.058 0.000 2.802 487 C HA 0.546 5.047 4.460 0.068 0.000 0.307 487 C C -0.075 174.819 174.990 -0.159 0.000 1.222 487 C CA -0.799 58.087 59.018 -0.220 0.000 1.580 487 C CB 1.714 29.070 27.740 -0.638 0.000 2.119 487 C HN 0.832 nan 8.230 nan 0.000 0.479 488 C N 2.361 121.557 119.300 -0.174 0.000 2.295 488 C HA 0.593 5.094 4.460 0.068 0.000 0.331 488 C C -0.074 174.786 174.990 -0.218 0.000 1.280 488 C CA -0.347 58.524 59.018 -0.245 0.000 1.746 488 C CB -0.131 27.363 27.740 -0.410 0.000 2.328 488 C HN 0.758 nan 8.230 nan 0.000 0.521 489 L N 5.194 126.309 121.223 -0.179 0.000 2.262 489 L HA 0.505 4.886 4.340 0.068 0.000 0.288 489 L C -0.818 176.015 176.870 -0.062 0.000 1.035 489 L CA 0.168 54.954 54.840 -0.090 0.000 0.820 489 L CB -0.143 41.880 42.059 -0.061 0.000 1.204 489 L HN 0.618 nan 8.230 nan 0.000 0.424 490 Y N 2.348 122.742 120.300 0.157 0.000 2.335 490 Y HA 0.219 4.804 4.550 0.060 0.000 0.323 490 Y C 1.397 177.455 175.900 0.263 0.000 1.224 490 Y CA -0.058 58.173 58.100 0.218 0.000 1.241 490 Y CB 1.085 39.660 38.460 0.192 0.000 1.235 490 Y HN 0.725 nan 8.280 nan 0.000 0.492 491 E N -0.294 120.124 120.200 0.363 0.000 2.299 491 E HA 0.005 4.396 4.350 0.068 0.000 0.193 491 E C -0.652 176.201 176.600 0.422 0.000 0.998 491 E CA 0.628 57.189 56.400 0.269 0.000 0.851 491 E CB 0.124 29.917 29.700 0.155 0.000 0.795 491 E HN 0.629 nan 8.360 nan 0.000 0.492 492 E N 1.856 122.302 120.200 0.411 0.000 2.195 492 E HA 0.320 4.711 4.350 0.068 0.000 0.271 492 E C -2.545 174.131 176.600 0.128 0.000 0.923 492 E CA -2.938 53.625 56.400 0.271 0.000 0.790 492 E CB 1.565 31.353 29.700 0.148 0.000 1.155 492 E HN 0.011 nan 8.360 nan 0.000 0.402 493 P HA 0.148 nan 4.420 nan 0.000 0.278 493 P C 0.338 177.504 177.300 -0.222 0.000 1.238 493 P CA 0.049 62.924 63.100 -0.375 0.000 0.794 493 P CB 0.731 32.182 31.700 -0.414 0.000 0.955 494 G N 1.274 109.925 108.800 -0.249 0.000 2.132 494 G HA2 0.019 4.020 3.960 0.068 0.000 0.228 494 G HA3 0.019 4.020 3.960 0.068 0.000 0.228 494 G C 0.597 175.320 174.900 -0.294 0.000 1.000 494 G CA 0.251 45.225 45.100 -0.209 0.000 0.693 494 G HN 1.009 nan 8.290 nan 0.000 0.515 495 G N -0.707 107.836 108.800 -0.428 0.000 2.359 495 G HA2 0.129 4.130 3.960 0.068 0.000 0.298 495 G HA3 0.129 4.130 3.960 0.068 0.000 0.298 495 G C 0.201 174.415 174.900 -1.143 0.000 1.030 495 G CA 1.499 45.986 45.100 -1.021 0.000 1.149 495 G HN 2.230 nan 8.290 nan 0.000 0.512 496 R N -0.604 119.511 120.500 -0.642 0.000 2.781 496 R HA 0.857 5.238 4.340 0.068 0.000 0.269 496 R C 0.891 177.344 176.300 0.256 0.000 1.025 496 R CA 0.107 56.108 56.100 -0.164 0.000 0.914 496 R CB 0.740 30.986 30.300 -0.090 0.000 1.236 496 R HN 1.925 nan 8.270 nan 0.000 0.465 497 G N 0.860 109.832 108.800 0.287 0.000 2.584 497 G HA2 -0.243 3.758 3.960 0.068 0.000 0.229 497 G HA3 -0.243 3.758 3.960 0.068 0.000 0.229 497 G C -0.975 174.128 174.900 0.339 0.000 1.320 497 G CA -0.166 45.093 45.100 0.264 0.000 0.891 497 G HN 0.744 nan 8.290 nan 0.000 0.573 498 R N 0.037 120.640 120.500 0.170 0.000 2.640 498 R HA 0.459 4.840 4.340 0.068 0.000 0.270 498 R C 0.178 176.509 176.300 0.053 0.000 1.024 498 R CA 1.095 57.200 56.100 0.008 0.000 1.085 498 R CB 0.086 30.363 30.300 -0.038 0.000 0.963 498 R HN 0.752 nan 8.270 nan 0.000 0.426 499 Y N -1.332 118.902 120.300 -0.111 0.000 2.644 499 Y HA 0.586 5.184 4.550 0.080 0.000 0.338 499 Y C -1.011 174.780 175.900 -0.181 0.000 1.119 499 Y CA -1.670 56.256 58.100 -0.290 0.000 1.060 499 Y CB 1.297 39.315 38.460 -0.736 0.000 1.294 499 Y HN 0.444 nan 8.280 nan 0.000 0.472 500 K N 1.547 121.968 120.400 0.036 0.000 2.378 500 K HA 0.550 4.911 4.320 0.068 0.000 0.252 500 K C -1.748 174.905 176.600 0.088 0.000 0.931 500 K CA -0.908 55.402 56.287 0.039 0.000 0.794 500 K CB 2.046 34.549 32.500 0.006 0.000 1.181 500 K HN 0.713 nan 8.250 nan 0.000 0.425 501 K N 3.653 124.117 120.400 0.107 0.000 2.201 501 K HA 0.427 4.788 4.320 0.068 0.000 0.278 501 K C -1.032 175.605 176.600 0.061 0.000 1.027 501 K CA -0.305 56.022 56.287 0.066 0.000 0.909 501 K CB 0.703 33.249 32.500 0.077 0.000 1.062 501 K HN 0.511 nan 8.250 nan 0.000 0.465 502 L N 1.624 122.889 121.223 0.070 0.000 2.350 502 L HA 0.596 4.977 4.340 0.068 0.000 0.260 502 L C -0.199 176.802 176.870 0.217 0.000 1.015 502 L CA -0.994 53.939 54.840 0.154 0.000 0.821 502 L CB 2.294 44.498 42.059 0.242 0.000 1.370 502 L HN 0.691 nan 8.230 nan 0.000 0.416 503 T N -1.112 113.591 114.554 0.248 0.000 2.906 503 T HA 0.927 5.318 4.350 0.068 0.000 0.295 503 T C -0.453 174.395 174.700 0.246 0.000 1.075 503 T CA -0.004 62.263 62.100 0.278 0.000 1.005 503 T CB 2.350 71.242 68.868 0.040 0.000 1.136 503 T HN 1.014 nan 8.240 nan 0.000 0.498 504 G N 0.668 109.627 108.800 0.265 0.000 2.335 504 G HA2 0.418 4.419 3.960 0.068 0.000 0.291 504 G HA3 0.418 4.419 3.960 0.068 0.000 0.291 504 G C -2.109 172.797 174.900 0.009 0.000 1.261 504 G CA -0.918 44.124 45.100 -0.098 0.000 0.871 504 G HN 0.758 nan 8.290 nan 0.000 0.491 505 Y N -0.326 119.981 120.300 0.011 0.000 2.376 505 Y HA 0.684 5.275 4.550 0.069 0.000 0.325 505 Y C 0.736 176.702 175.900 0.110 0.000 1.199 505 Y CA -0.631 57.566 58.100 0.162 0.000 1.206 505 Y CB 1.679 40.252 38.460 0.188 0.000 1.229 505 Y HN 0.254 nan 8.280 nan 0.000 0.480 506 L N 4.347 125.746 121.223 0.293 0.000 2.295 506 L HA 0.529 4.910 4.340 0.068 0.000 0.285 506 L C -0.888 176.110 176.870 0.213 0.000 1.035 506 L CA -0.488 54.380 54.840 0.048 0.000 0.806 506 L CB 1.175 42.818 42.059 -0.693 0.000 1.214 506 L HN 0.510 nan 8.230 nan 0.000 0.426 507 I N 3.188 123.958 120.570 0.334 0.000 2.466 507 I HA 0.293 4.504 4.170 0.068 0.000 0.289 507 I C 0.203 176.554 176.117 0.389 0.000 1.026 507 I CA -0.734 60.786 61.300 0.365 0.000 1.078 507 I CB 1.988 40.206 38.000 0.363 0.000 1.249 507 I HN 0.558 nan 8.210 nan 0.000 0.429 511 E N 1.403 121.658 120.200 0.091 0.000 2.285 511 E HA 0.138 4.529 4.350 0.068 0.000 0.194 511 E C 1.266 177.972 176.600 0.177 0.000 0.997 511 E CA 0.814 57.335 56.400 0.201 0.000 0.845 511 E CB 0.119 29.994 29.700 0.292 0.000 0.782 511 E HN 0.549 nan 8.360 nan 0.000 0.491 512 I N -0.726 119.832 120.570 -0.019 0.000 2.962 512 I HA 0.017 4.228 4.170 0.068 0.000 0.246 512 I C 1.127 177.038 176.117 -0.342 0.000 1.091 512 I CA 0.616 61.715 61.300 -0.334 0.000 1.469 512 I CB -0.863 36.739 38.000 -0.665 0.000 1.324 512 I HN -0.090 nan 8.210 nan 0.000 0.461 516 G N 0.025 108.896 108.800 0.118 0.000 3.639 516 G HA2 0.400 4.401 3.960 0.068 0.000 0.279 516 G HA3 0.400 4.401 3.960 0.068 0.000 0.279 516 G C -0.146 174.640 174.900 -0.191 0.000 1.312 516 G CA 0.449 45.619 45.100 0.116 0.000 1.355 516 G HN 0.847 nan 8.290 nan 0.000 0.595 517 N N 0.215 118.890 118.700 -0.043 0.000 2.716 517 N HA 0.542 5.323 4.740 0.068 0.000 0.253 517 N C -0.928 174.499 175.510 -0.139 0.000 1.170 517 N CA -0.825 52.105 53.050 -0.199 0.000 0.807 517 N CB 0.561 39.024 38.487 -0.040 0.000 1.183 517 N HN 0.156 nan 8.380 nan 0.000 0.524 518 F N 0.192 119.992 119.950 -0.249 0.000 2.629 518 F HA 0.764 5.333 4.527 0.070 0.000 0.316 518 F C -2.234 173.353 175.800 -0.356 0.000 1.081 518 F CA -2.303 55.372 58.000 -0.541 0.000 0.954 518 F CB -0.509 37.904 39.000 -0.979 0.000 1.337 518 F HN 0.054 nan 8.300 nan 0.000 0.474 519 P HA 0.097 nan 4.420 nan 0.000 0.270 519 P C -0.619 176.689 177.300 0.014 0.000 1.227 519 P CA -0.139 62.923 63.100 -0.063 0.000 0.788 519 P CB 0.646 32.318 31.700 -0.048 0.000 0.926 520 D N 0.295 120.702 120.400 0.011 0.000 2.369 520 D HA 0.055 4.736 4.640 0.068 0.000 0.241 520 D C 0.136 176.472 176.300 0.060 0.000 1.271 520 D CA 0.206 54.227 54.000 0.035 0.000 0.942 520 D CB 0.365 41.173 40.800 0.013 0.000 1.129 520 D HN 0.333 nan 8.370 nan 0.000 0.476 521 D N -0.397 120.041 120.400 0.063 0.000 2.361 521 D HA 0.012 4.693 4.640 0.068 0.000 0.239 521 D C 0.181 176.539 176.300 0.096 0.000 1.200 521 D CA 0.117 54.165 54.000 0.079 0.000 0.915 521 D CB 0.513 41.350 40.800 0.061 0.000 1.170 521 D HN 0.024 nan 8.370 nan 0.000 0.444 522 S N 0.069 115.864 115.700 0.157 0.000 2.562 522 S HA 0.091 4.602 4.470 0.068 0.000 0.281 522 S C 1.326 175.984 174.600 0.097 0.000 1.333 522 S CA -0.491 57.856 58.200 0.244 0.000 1.052 522 S CB 0.225 63.706 63.200 0.469 0.000 0.884 522 S HN 0.343 nan 8.310 nan 0.000 0.506 523 L N 3.800 125.012 121.223 -0.018 0.000 2.558 523 L HA 0.177 4.558 4.340 0.068 0.000 0.225 523 L C 0.701 177.308 176.870 -0.437 0.000 1.128 523 L CA 0.526 55.155 54.840 -0.352 0.000 0.868 523 L CB -0.176 41.497 42.059 -0.643 0.000 1.006 523 L HN 0.693 nan 8.230 nan 0.000 0.454 524 F N -1.330 118.685 119.950 0.108 0.000 2.680 524 F HA 0.192 4.759 4.527 0.066 0.000 0.290 524 F C 0.635 176.483 175.800 0.080 0.000 1.114 524 F CA -0.441 57.630 58.000 0.118 0.000 1.333 524 F CB 0.624 39.715 39.000 0.151 0.000 1.091 524 F HN -0.146 nan 8.300 nan 0.000 0.606 525 L N 1.517 122.808 121.223 0.114 0.000 2.295 525 L HA 0.406 4.787 4.340 0.068 0.000 0.285 525 L C -0.304 176.563 176.870 -0.006 0.000 1.035 525 L CA -0.244 54.560 54.840 -0.060 0.000 0.806 525 L CB 0.980 42.875 42.059 -0.273 0.000 1.214 525 L HN -0.176 nan 8.230 nan 0.000 0.426 526 K N 4.574 124.977 120.400 0.005 0.000 2.358 526 K HA 0.451 4.812 4.320 0.068 0.000 0.260 526 K C -1.501 175.051 176.600 -0.080 0.000 0.956 526 K CA -0.675 55.613 56.287 0.002 0.000 0.834 526 K CB 1.639 34.204 32.500 0.109 0.000 1.102 526 K HN 0.492 nan 8.250 nan 0.000 0.431 527 V N 5.813 125.677 119.914 -0.083 0.000 2.583 527 V HA 0.171 4.332 4.120 0.068 0.000 0.287 527 V C 0.964 177.061 176.094 0.006 0.000 1.051 527 V CA -0.627 61.626 62.300 -0.078 0.000 1.010 527 V CB 0.790 32.567 31.823 -0.076 0.000 0.988 527 V HN 0.634 nan 8.190 nan 0.000 0.478 528 I N 0.000 120.598 120.570 0.046 0.000 2.984 528 I HA 0.000 4.211 4.170 0.068 0.000 0.288 528 I CA 0.000 61.341 61.300 0.068 0.000 1.566 528 I CB 0.000 38.025 38.000 0.042 0.000 1.214 528 I HN 0.000 nan 8.210 nan 0.000 0.494