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 2v9j_1_A DATA FIRST_RESID 393 DATA SEQUENCE SMAWHLGIRS QSRPNDIMAE VCRAIKQLDY EWKVVNPYYL RVRRKNPVTS DATA SEQUENCE TFSKMSLQLY QVDSRTYLLD FRSIDDEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XVAPRPGSHT IEFFEMCANL DATA SEQUENCE IKILAQ 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 393 S HA 0.000 nan 4.470 nan 0.000 0.327 393 S C 0.000 174.484 174.600 -0.194 0.000 1.055 393 S CA 0.000 58.113 58.200 -0.145 0.000 1.107 393 S CB 0.000 63.211 63.200 0.018 0.000 0.593 394 M N 2.002 121.447 119.600 -0.259 0.000 2.131 394 M HA 0.300 4.780 4.480 0.001 0.000 0.253 394 M C 1.176 177.290 176.300 -0.311 0.000 1.107 394 M CA 1.497 56.681 55.300 -0.193 0.000 1.147 394 M CB -0.394 32.129 32.600 -0.129 0.000 1.279 394 M HN 0.861 nan 8.290 nan 0.000 0.432 395 A N 0.071 122.657 122.820 -0.389 0.000 2.269 395 A HA 0.353 4.673 4.320 0.001 0.000 0.302 395 A C -1.764 175.450 177.584 -0.616 0.000 1.266 395 A CA -0.457 51.350 52.037 -0.383 0.000 0.894 395 A CB -0.418 18.440 19.000 -0.237 0.000 1.147 395 A HN 0.523 nan 8.150 nan 0.000 0.537 396 W N 1.356 122.485 121.300 -0.286 0.000 2.433 396 W HA 0.549 5.209 4.660 0.000 0.000 0.315 396 W C -0.159 176.116 176.519 -0.407 0.000 1.087 396 W CA 0.041 57.243 57.345 -0.238 0.000 1.205 396 W CB 1.073 30.472 29.460 -0.102 0.000 1.288 396 W HN 0.705 nan 8.180 nan 0.000 0.504 397 H N 2.495 121.711 119.070 0.242 0.000 2.466 397 H HA 0.355 4.912 4.556 0.001 0.000 0.338 397 H C -0.475 174.958 175.328 0.176 0.000 1.091 397 H CA -1.132 55.010 56.048 0.157 0.000 1.207 397 H CB 1.329 31.145 29.762 0.090 0.000 1.466 397 H HN 0.271 nan 8.280 nan 0.000 0.493 398 L N 3.149 124.513 121.223 0.235 0.000 2.462 398 L HA 0.299 4.639 4.340 0.001 0.000 0.272 398 L C 1.119 178.138 176.870 0.248 0.000 1.166 398 L CA 1.310 56.276 54.840 0.210 0.000 0.880 398 L CB -0.581 41.569 42.059 0.151 0.000 1.142 398 L HN 0.996 nan 8.230 nan 0.000 0.473 399 G N 4.968 113.936 108.800 0.281 0.000 2.594 399 G HA2 -0.292 3.669 3.960 0.001 0.000 0.297 399 G HA3 -0.292 3.669 3.960 0.001 0.000 0.297 399 G C -0.154 174.901 174.900 0.259 0.000 1.273 399 G CA 0.513 45.823 45.100 0.350 0.000 0.974 399 G HN 1.378 nan 8.290 nan 0.000 0.552 400 I N -2.857 117.886 120.570 0.288 0.000 2.934 400 I HA 0.903 5.073 4.170 0.001 0.000 0.306 400 I C -0.174 176.043 176.117 0.168 0.000 1.110 400 I CA -1.386 60.024 61.300 0.183 0.000 1.019 400 I CB 2.214 40.315 38.000 0.167 0.000 1.227 400 I HN 0.677 nan 8.210 nan 0.000 0.434 401 R N 1.778 122.340 120.500 0.103 0.000 2.832 401 R HA 0.772 5.113 4.340 0.001 0.000 0.271 401 R C -0.996 175.353 176.300 0.081 0.000 0.996 401 R CA -0.899 55.257 56.100 0.093 0.000 0.977 401 R CB 2.144 32.474 30.300 0.050 0.000 1.168 401 R HN 0.795 nan 8.270 nan 0.000 0.482 402 S N 0.203 115.964 115.700 0.101 0.000 2.537 402 S HA 0.154 4.625 4.470 0.001 0.000 0.271 402 S C -0.855 173.820 174.600 0.125 0.000 1.148 402 S CA -0.590 57.672 58.200 0.104 0.000 0.868 402 S CB 1.865 65.138 63.200 0.122 0.000 1.115 402 S HN 0.670 nan 8.310 nan 0.000 0.461 403 Q N 1.556 121.408 119.800 0.088 0.000 2.188 403 Q HA 0.327 4.667 4.340 0.001 0.000 0.212 403 Q C -0.098 175.989 176.000 0.145 0.000 0.846 403 Q CA -0.187 55.667 55.803 0.086 0.000 0.989 403 Q CB 0.810 29.558 28.738 0.017 0.000 1.114 403 Q HN 0.574 nan 8.270 nan 0.000 0.488 404 S N 0.643 116.436 115.700 0.156 0.000 2.593 404 S HA 0.229 4.699 4.470 0.001 0.000 0.269 404 S C 0.258 174.949 174.600 0.150 0.000 1.334 404 S CA -0.551 57.721 58.200 0.120 0.000 1.015 404 S CB 0.812 64.057 63.200 0.075 0.000 0.912 404 S HN 0.294 nan 8.310 nan 0.000 0.541 405 R N 1.671 122.220 120.500 0.081 0.000 2.522 405 R HA 0.047 4.387 4.340 0.001 0.000 0.284 405 R C -1.641 174.605 176.300 -0.090 0.000 1.032 405 R CA -1.281 54.836 56.100 0.029 0.000 1.049 405 R CB -0.009 30.305 30.300 0.024 0.000 0.956 405 R HN 0.422 nan 8.270 nan 0.000 0.422 406 P HA -0.261 nan 4.420 nan 0.000 0.216 406 P C 0.449 177.710 177.300 -0.064 0.000 1.157 406 P CA 1.523 64.417 63.100 -0.343 0.000 0.880 406 P CB 0.060 31.496 31.700 -0.440 0.000 0.791 407 N N -0.617 118.070 118.700 -0.021 0.000 2.166 407 N HA -0.163 4.578 4.740 0.001 0.000 0.186 407 N C 1.165 176.669 175.510 -0.010 0.000 1.019 407 N CA 1.561 54.611 53.050 0.000 0.000 0.856 407 N CB -1.424 37.064 38.487 0.001 0.000 0.993 407 N HN 0.150 nan 8.380 nan 0.000 0.426 408 D N 1.186 121.578 120.400 -0.013 0.000 2.097 408 D HA -0.025 4.615 4.640 0.001 0.000 0.195 408 D C 2.206 178.500 176.300 -0.011 0.000 0.989 408 D CA 0.639 54.635 54.000 -0.008 0.000 0.827 408 D CB -0.290 40.511 40.800 0.002 0.000 0.966 408 D HN 0.331 nan 8.370 nan 0.000 0.456 409 I N 0.577 121.139 120.570 -0.014 0.000 2.127 409 I HA -0.271 3.900 4.170 0.001 0.000 0.241 409 I C 2.408 178.517 176.117 -0.015 0.000 1.075 409 I CA 0.903 62.198 61.300 -0.008 0.000 1.334 409 I CB -0.236 37.758 38.000 -0.011 0.000 1.040 409 I HN -0.021 nan 8.210 nan 0.000 0.405 410 M N 0.411 120.006 119.600 -0.007 0.000 2.149 410 M HA -0.173 4.307 4.480 0.001 0.000 0.261 410 M C 2.580 178.859 176.300 -0.035 0.000 1.064 410 M CA 1.981 57.273 55.300 -0.013 0.000 1.102 410 M CB -1.439 31.162 32.600 0.001 0.000 1.369 410 M HN 0.349 nan 8.290 nan 0.000 0.408 411 A N -0.119 122.683 122.820 -0.030 0.000 1.898 411 A HA -0.125 4.195 4.320 0.001 0.000 0.216 411 A C 2.129 179.680 177.584 -0.056 0.000 1.181 411 A CA 1.303 53.319 52.037 -0.035 0.000 0.620 411 A CB -0.450 18.537 19.000 -0.022 0.000 0.819 411 A HN 0.402 nan 8.150 nan 0.000 0.442 412 E N -0.038 120.134 120.200 -0.048 0.000 2.150 412 E HA -0.118 4.232 4.350 0.001 0.000 0.193 412 E C 2.299 178.848 176.600 -0.084 0.000 0.985 412 E CA 1.487 57.853 56.400 -0.056 0.000 0.814 412 E CB -0.487 29.194 29.700 -0.033 0.000 0.752 412 E HN 0.628 nan 8.360 nan 0.000 0.466 413 V N -1.092 118.771 119.914 -0.085 0.000 2.427 413 V HA -0.202 3.918 4.120 0.001 0.000 0.248 413 V C 2.373 178.338 176.094 -0.215 0.000 1.051 413 V CA 1.437 63.670 62.300 -0.113 0.000 1.048 413 V CB -1.039 30.733 31.823 -0.085 0.000 0.666 413 V HN 0.151 nan 8.190 nan 0.000 0.456 414 C N 0.120 119.276 119.300 -0.240 0.000 2.429 414 C HA -0.048 4.413 4.460 0.001 0.000 0.277 414 C C 2.952 177.679 174.990 -0.439 0.000 1.262 414 C CA 1.675 60.442 59.018 -0.418 0.000 1.733 414 C CB -1.276 26.331 27.740 -0.222 0.000 2.010 414 C HN 0.660 nan 8.230 nan 0.000 0.483 415 R N 0.898 121.252 120.500 -0.244 0.000 2.081 415 R HA -0.117 4.223 4.340 0.001 0.000 0.235 415 R C 2.240 178.405 176.300 -0.226 0.000 1.131 415 R CA 1.676 57.658 56.100 -0.196 0.000 0.960 415 R CB -0.403 29.830 30.300 -0.111 0.000 0.856 415 R HN 0.497 nan 8.270 nan 0.000 0.436 416 A N 1.241 123.930 122.820 -0.217 0.000 1.883 416 A HA -0.170 4.150 4.320 0.001 0.000 0.217 416 A C 2.150 179.540 177.584 -0.325 0.000 1.186 416 A CA 1.510 53.414 52.037 -0.222 0.000 0.624 416 A CB -0.546 18.355 19.000 -0.164 0.000 0.822 416 A HN 0.340 nan 8.150 nan 0.000 0.444 417 I N -0.539 119.792 120.570 -0.398 0.000 2.118 417 I HA -0.320 3.850 4.170 0.001 0.000 0.241 417 I C 2.594 178.456 176.117 -0.425 0.000 1.070 417 I CA 2.094 63.117 61.300 -0.461 0.000 1.327 417 I CB -0.247 37.391 38.000 -0.604 0.000 1.034 417 I HN 0.348 nan 8.210 nan 0.000 0.405 418 K N 0.309 120.409 120.400 -0.501 0.000 2.057 418 K HA -0.269 4.052 4.320 0.001 0.000 0.207 418 K C 2.256 178.780 176.600 -0.127 0.000 1.049 418 K CA 1.572 57.706 56.287 -0.256 0.000 0.931 418 K CB -0.042 32.337 32.500 -0.202 0.000 0.714 418 K HN 0.111 nan 8.250 nan 0.000 0.440 419 Q N 0.379 120.080 119.800 -0.165 0.000 2.096 419 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 419 Q C 1.574 177.494 176.000 -0.133 0.000 0.982 419 Q CA 1.314 57.043 55.803 -0.122 0.000 0.850 419 Q CB -0.011 28.650 28.738 -0.129 0.000 0.901 419 Q HN 0.182 nan 8.270 nan 0.000 0.422 420 L N 0.495 121.571 121.223 -0.246 0.000 2.552 420 L HA -0.008 4.332 4.340 0.001 0.000 0.227 420 L C -0.029 176.788 176.870 -0.088 0.000 1.146 420 L CA 1.121 55.771 54.840 -0.317 0.000 0.858 420 L CB -0.228 41.303 42.059 -0.879 0.000 0.969 420 L HN 0.285 nan 8.230 nan 0.000 0.451 421 D N -1.798 118.611 120.400 0.015 0.000 2.981 421 D HA -0.274 4.367 4.640 0.001 0.000 0.223 421 D C 0.115 176.639 176.300 0.373 0.000 1.151 421 D CA 0.667 54.771 54.000 0.174 0.000 0.827 421 D CB -1.254 39.637 40.800 0.151 0.000 1.101 421 D HN 0.333 nan 8.370 nan 0.000 0.426 422 Y N 0.493 120.849 120.300 0.094 0.000 2.298 422 Y HA 0.264 4.814 4.550 0.001 0.000 0.329 422 Y C 1.585 177.646 175.900 0.268 0.000 1.293 422 Y CA -0.770 57.415 58.100 0.142 0.000 1.388 422 Y CB 0.803 39.320 38.460 0.094 0.000 1.309 422 Y HN -0.063 nan 8.280 nan 0.000 0.544 423 E N 1.523 121.993 120.200 0.449 0.000 2.207 423 E HA 0.436 4.786 4.350 0.001 0.000 0.270 423 E C -1.659 175.246 176.600 0.509 0.000 0.927 423 E CA -0.810 55.874 56.400 0.472 0.000 0.799 423 E CB 2.050 31.892 29.700 0.236 0.000 1.172 423 E HN 0.689 nan 8.360 nan 0.000 0.404 424 W N 0.949 122.280 121.300 0.052 0.000 3.062 424 W HA 0.690 5.351 4.660 0.001 0.000 0.336 424 W C -1.630 174.879 176.519 -0.017 0.000 1.224 424 W CA -1.085 56.274 57.345 0.023 0.000 1.159 424 W CB 1.466 30.946 29.460 0.033 0.000 1.454 424 W HN 0.321 nan 8.180 nan 0.000 0.569 425 K N 1.641 122.032 120.400 -0.016 0.000 2.468 425 K HA 0.480 4.801 4.320 0.001 0.000 0.252 425 K C -1.514 175.047 176.600 -0.065 0.000 0.932 425 K CA -1.060 55.131 56.287 -0.160 0.000 0.794 425 K CB 2.826 35.241 32.500 -0.141 0.000 1.241 425 K HN 0.410 nan 8.250 nan 0.000 0.428 426 V N 4.335 124.195 119.914 -0.090 0.000 2.339 426 V HA 0.018 4.139 4.120 0.001 0.000 0.261 426 V C 1.184 177.208 176.094 -0.116 0.000 1.058 426 V CA -0.195 62.075 62.300 -0.049 0.000 0.897 426 V CB 0.745 32.559 31.823 -0.015 0.000 1.052 426 V HN 0.671 nan 8.190 nan 0.000 0.480 427 V N 3.960 123.760 119.914 -0.192 0.000 2.255 427 V HA -0.008 4.113 4.120 0.001 0.000 0.243 427 V C 0.951 177.007 176.094 -0.064 0.000 1.038 427 V CA 1.350 63.534 62.300 -0.193 0.000 1.008 427 V CB -0.308 31.236 31.823 -0.465 0.000 0.645 427 V HN 0.834 nan 8.190 nan 0.000 0.449 428 N N -1.030 117.663 118.700 -0.012 0.000 2.381 428 N HA 0.360 5.100 4.740 0.001 0.000 0.294 428 N C -2.208 173.245 175.510 -0.094 0.000 1.216 428 N CA -1.818 51.234 53.050 0.004 0.000 0.803 428 N CB 1.485 40.042 38.487 0.116 0.000 1.372 428 N HN -0.136 nan 8.380 nan 0.000 0.500 429 P HA -0.071 nan 4.420 nan 0.000 0.222 429 P C -0.066 176.846 177.300 -0.646 0.000 1.142 429 P CA 1.514 64.324 63.100 -0.484 0.000 0.788 429 P CB 0.020 31.294 31.700 -0.711 0.000 0.767 430 Y N -4.410 115.899 120.300 0.015 0.000 2.682 430 Y HA 0.306 4.856 4.550 0.001 0.000 0.251 430 Y C 0.178 176.107 175.900 0.050 0.000 1.172 430 Y CA -0.827 57.263 58.100 -0.016 0.000 1.186 430 Y CB 0.426 38.839 38.460 -0.079 0.000 1.216 430 Y HN -0.160 nan 8.280 nan 0.000 0.540 431 Y N 1.558 121.857 120.300 -0.002 0.000 2.332 431 Y HA 0.633 5.184 4.550 0.001 0.000 0.325 431 Y C -1.940 173.966 175.900 0.011 0.000 1.054 431 Y CA -2.442 55.653 58.100 -0.009 0.000 1.119 431 Y CB 0.714 39.169 38.460 -0.008 0.000 1.168 431 Y HN -0.037 nan 8.280 nan 0.000 0.439 432 L N 6.372 127.639 121.223 0.073 0.000 2.385 432 L HA 0.628 4.968 4.340 0.001 0.000 0.273 432 L C -0.451 176.383 176.870 -0.061 0.000 0.990 432 L CA -1.095 53.724 54.840 -0.034 0.000 0.821 432 L CB 2.301 44.409 42.059 0.083 0.000 1.279 432 L HN 0.475 nan 8.230 nan 0.000 0.412 433 R N 1.745 122.172 120.500 -0.122 0.000 2.312 433 R HA 0.625 4.965 4.340 0.001 0.000 0.311 433 R C -0.769 175.594 176.300 0.105 0.000 1.004 433 R CA -0.273 55.814 56.100 -0.022 0.000 0.902 433 R CB 1.711 31.953 30.300 -0.095 0.000 1.073 433 R HN 0.475 nan 8.270 nan 0.000 0.457 434 V N 1.523 121.527 119.914 0.149 0.000 2.914 434 V HA 0.756 4.876 4.120 0.001 0.000 0.314 434 V C -1.077 175.108 176.094 0.152 0.000 1.084 434 V CA -0.899 61.525 62.300 0.207 0.000 0.963 434 V CB 2.124 34.103 31.823 0.260 0.000 1.025 434 V HN 0.810 nan 8.190 nan 0.000 0.432 435 R N 3.172 123.762 120.500 0.150 0.000 2.673 435 R HA 0.684 5.024 4.340 0.001 0.000 0.281 435 R C -1.372 174.970 176.300 0.071 0.000 0.991 435 R CA -0.856 55.311 56.100 0.111 0.000 0.896 435 R CB 1.904 32.270 30.300 0.110 0.000 1.201 435 R HN 0.933 nan 8.270 nan 0.000 0.457 436 R N 3.503 124.014 120.500 0.019 0.000 2.574 436 R HA 0.280 4.620 4.340 0.001 0.000 0.288 436 R C -1.578 174.686 176.300 -0.060 0.000 1.004 436 R CA -0.649 55.342 56.100 -0.182 0.000 0.895 436 R CB 1.899 31.838 30.300 -0.602 0.000 1.191 436 R HN 0.706 nan 8.270 nan 0.000 0.444 437 K N 3.263 123.584 120.400 -0.131 0.000 2.227 437 K HA 0.156 4.476 4.320 0.001 0.000 0.280 437 K C -0.318 176.079 176.600 -0.338 0.000 1.041 437 K CA -0.422 55.540 56.287 -0.541 0.000 0.905 437 K CB 0.740 32.932 32.500 -0.514 0.000 1.068 437 K HN 0.486 nan 8.250 nan 0.000 0.470 438 N N 6.402 124.883 118.700 -0.366 0.000 2.399 438 N HA 0.041 4.781 4.740 0.001 0.000 0.259 438 N C -1.761 173.660 175.510 -0.148 0.000 1.160 438 N CA -1.440 51.490 53.050 -0.200 0.000 0.946 438 N CB 1.132 39.520 38.487 -0.165 0.000 1.156 438 N HN 0.466 nan 8.380 nan 0.000 0.489 439 P HA -0.089 nan 4.420 nan 0.000 0.226 439 P C 1.069 178.342 177.300 -0.045 0.000 1.146 439 P CA 0.679 63.747 63.100 -0.053 0.000 0.773 439 P CB 0.620 32.311 31.700 -0.014 0.000 0.772 440 V N -0.547 119.337 119.914 -0.049 0.000 2.627 440 V HA -0.033 4.087 4.120 0.001 0.000 0.239 440 V C 2.300 178.368 176.094 -0.044 0.000 1.077 440 V CA 1.963 64.242 62.300 -0.035 0.000 1.103 440 V CB -1.200 30.610 31.823 -0.022 0.000 0.802 440 V HN 0.079 nan 8.190 nan 0.000 0.482 441 T N -1.037 113.482 114.554 -0.058 0.000 3.054 441 T HA 0.032 4.382 4.350 0.001 0.000 0.259 441 T C 1.121 175.775 174.700 -0.076 0.000 1.092 441 T CA 0.974 63.041 62.100 -0.054 0.000 1.121 441 T CB 0.163 69.003 68.868 -0.047 0.000 0.912 441 T HN 0.389 nan 8.240 nan 0.000 0.489 442 S N 0.984 116.606 115.700 -0.131 0.000 3.361 442 S HA -0.160 4.310 4.470 0.001 0.000 0.288 442 S C 0.607 175.054 174.600 -0.255 0.000 1.269 442 S CA 0.847 58.933 58.200 -0.190 0.000 0.976 442 S CB -2.328 60.817 63.200 -0.093 0.000 1.162 442 S HN 0.910 nan 8.310 nan 0.000 0.643 443 T N -0.796 113.623 114.554 -0.224 0.000 2.902 443 T HA 0.760 5.111 4.350 0.001 0.000 0.280 443 T C -0.218 174.286 174.700 -0.327 0.000 0.992 443 T CA -0.592 61.415 62.100 -0.155 0.000 1.015 443 T CB 0.829 69.681 68.868 -0.027 0.000 1.044 443 T HN 0.099 nan 8.240 nan 0.000 0.520 444 F N 0.327 120.282 119.950 0.008 0.000 2.469 444 F HA 0.602 5.129 4.527 0.001 0.000 0.332 444 F C 0.651 176.455 175.800 0.008 0.000 1.103 444 F CA -0.633 57.365 58.000 -0.003 0.000 0.979 444 F CB 2.393 41.395 39.000 0.003 0.000 1.137 444 F HN 0.560 nan 8.300 nan 0.000 0.463 445 S N 2.780 118.566 115.700 0.142 0.000 2.500 445 S HA 0.564 5.034 4.470 0.001 0.000 0.301 445 S C -0.860 173.786 174.600 0.076 0.000 1.092 445 S CA -0.907 57.332 58.200 0.065 0.000 1.030 445 S CB 1.449 64.599 63.200 -0.084 0.000 1.031 445 S HN 0.436 nan 8.310 nan 0.000 0.483 446 K N 2.661 123.123 120.400 0.103 0.000 2.316 446 K HA 0.721 5.041 4.320 0.001 0.000 0.251 446 K C -0.632 176.040 176.600 0.121 0.000 0.934 446 K CA -0.607 55.744 56.287 0.106 0.000 0.802 446 K CB 1.931 34.490 32.500 0.098 0.000 1.171 446 K HN 0.731 nan 8.250 nan 0.000 0.426 447 M N -1.660 118.036 119.600 0.161 0.000 2.683 447 M HA 0.505 4.985 4.480 0.001 0.000 0.274 447 M C -1.163 175.270 176.300 0.222 0.000 1.272 447 M CA -0.774 54.659 55.300 0.223 0.000 0.833 447 M CB 2.216 35.073 32.600 0.428 0.000 1.708 447 M HN 0.199 nan 8.290 nan 0.000 0.463 448 S N 1.007 116.860 115.700 0.255 0.000 2.482 448 S HA 0.824 5.295 4.470 0.001 0.000 0.303 448 S C -1.222 173.508 174.600 0.217 0.000 1.091 448 S CA -0.651 57.712 58.200 0.273 0.000 1.057 448 S CB 1.321 64.727 63.200 0.342 0.000 1.031 448 S HN 0.535 nan 8.310 nan 0.000 0.485 449 L N 3.385 124.705 121.223 0.163 0.000 2.322 449 L HA 0.640 4.981 4.340 0.001 0.000 0.281 449 L C -0.334 176.582 176.870 0.076 0.000 1.014 449 L CA -0.272 54.559 54.840 -0.015 0.000 0.815 449 L CB 1.741 43.724 42.059 -0.127 0.000 1.247 449 L HN 0.535 nan 8.230 nan 0.000 0.421 450 Q N 2.976 122.734 119.800 -0.070 0.000 2.304 450 Q HA 0.607 4.947 4.340 0.001 0.000 0.270 450 Q C -1.856 173.976 176.000 -0.281 0.000 1.035 450 Q CA -0.481 55.205 55.803 -0.194 0.000 0.781 450 Q CB 1.972 30.478 28.738 -0.387 0.000 1.261 450 Q HN 0.508 nan 8.270 nan 0.000 0.444 451 L N 4.611 125.684 121.223 -0.250 0.000 2.307 451 L HA 0.596 4.937 4.340 0.001 0.000 0.282 451 L C -1.674 174.978 176.870 -0.364 0.000 1.051 451 L CA -0.108 54.613 54.840 -0.198 0.000 0.804 451 L CB 0.750 42.760 42.059 -0.081 0.000 1.197 451 L HN 0.766 nan 8.230 nan 0.000 0.431 452 Y N 2.233 122.532 120.300 -0.002 0.000 2.524 452 Y HA 0.464 5.015 4.550 0.001 0.000 0.344 452 Y C -0.315 175.635 175.900 0.084 0.000 1.012 452 Y CA -0.707 57.395 58.100 0.003 0.000 1.068 452 Y CB 1.828 40.302 38.460 0.023 0.000 1.249 452 Y HN 0.516 nan 8.280 nan 0.000 0.468 453 Q N 1.527 121.483 119.800 0.261 0.000 2.274 453 Q HA 0.410 4.750 4.340 0.001 0.000 0.256 453 Q C -0.137 175.914 176.000 0.085 0.000 0.927 453 Q CA -0.376 55.552 55.803 0.208 0.000 0.939 453 Q CB 1.251 30.088 28.738 0.165 0.000 1.201 453 Q HN 0.746 nan 8.270 nan 0.000 0.426 454 V N -0.576 119.332 119.914 -0.010 0.000 3.612 454 V HA 0.426 4.547 4.120 0.001 0.000 0.268 454 V C -0.069 175.982 176.094 -0.071 0.000 1.365 454 V CA 0.128 62.411 62.300 -0.028 0.000 1.044 454 V CB 0.748 32.567 31.823 -0.006 0.000 0.820 454 V HN 0.573 nan 8.190 nan 0.000 0.444 455 D N 0.204 120.517 120.400 -0.145 0.000 2.610 455 D HA 0.424 5.064 4.640 0.001 0.000 0.271 455 D C 1.133 177.325 176.300 -0.179 0.000 1.174 455 D CA 0.464 54.380 54.000 -0.140 0.000 0.949 455 D CB 2.152 42.863 40.800 -0.148 0.000 1.430 455 D HN 0.118 nan 8.370 nan 0.000 0.467 456 S N -0.159 115.471 115.700 -0.116 0.000 2.419 456 S HA -0.166 4.304 4.470 0.001 0.000 0.235 456 S C 1.287 175.795 174.600 -0.154 0.000 1.019 456 S CA 1.036 59.180 58.200 -0.093 0.000 0.982 456 S CB -0.034 63.140 63.200 -0.043 0.000 0.789 456 S HN 0.404 nan 8.310 nan 0.000 0.490 457 R N 0.554 120.929 120.500 -0.208 0.000 2.307 457 R HA 0.236 4.577 4.340 0.001 0.000 0.200 457 R C -0.181 175.871 176.300 -0.413 0.000 0.893 457 R CA 0.497 56.470 56.100 -0.212 0.000 1.042 457 R CB 0.417 30.653 30.300 -0.107 0.000 1.059 457 R HN 0.298 nan 8.270 nan 0.000 0.530 458 T N 0.479 114.703 114.554 -0.549 0.000 2.841 458 T HA 0.507 4.857 4.350 0.001 0.000 0.283 458 T C -0.956 173.310 174.700 -0.724 0.000 1.000 458 T CA -0.531 61.272 62.100 -0.496 0.000 0.977 458 T CB 1.346 70.090 68.868 -0.207 0.000 0.979 458 T HN -0.055 nan 8.240 nan 0.000 0.446 459 Y N 1.173 121.485 120.300 0.020 0.000 2.630 459 Y HA 0.779 5.329 4.550 0.001 0.000 0.337 459 Y C -0.548 175.387 175.900 0.058 0.000 1.051 459 Y CA -1.679 56.437 58.100 0.027 0.000 1.121 459 Y CB 1.326 39.786 38.460 -0.000 0.000 1.299 459 Y HN 0.382 nan 8.280 nan 0.000 0.498 460 L N 3.139 124.518 121.223 0.260 0.000 2.441 460 L HA 0.508 4.848 4.340 0.001 0.000 0.270 460 L C -1.939 175.064 176.870 0.222 0.000 0.973 460 L CA -1.025 53.949 54.840 0.223 0.000 0.842 460 L CB 1.147 43.334 42.059 0.214 0.000 1.239 460 L HN 0.618 nan 8.230 nan 0.000 0.406 461 L N 4.717 126.050 121.223 0.183 0.000 2.305 461 L HA 0.581 4.921 4.340 0.001 0.000 0.281 461 L C -0.821 176.141 176.870 0.153 0.000 1.085 461 L CA 0.433 55.324 54.840 0.084 0.000 0.813 461 L CB 1.148 43.222 42.059 0.024 0.000 1.157 461 L HN 0.785 nan 8.230 nan 0.000 0.436 462 D N 3.640 124.063 120.400 0.039 0.000 2.505 462 D HA 0.489 5.129 4.640 0.001 0.000 0.249 462 D C -1.572 174.781 176.300 0.088 0.000 1.082 462 D CA -0.164 53.977 54.000 0.234 0.000 0.839 462 D CB 0.867 41.871 40.800 0.340 0.000 1.317 462 D HN 0.231 nan 8.370 nan 0.000 0.497 463 F N 2.155 122.253 119.950 0.247 0.000 2.482 463 F HA 0.536 5.064 4.527 0.001 0.000 0.331 463 F C 0.468 176.519 175.800 0.419 0.000 1.115 463 F CA -0.917 57.275 58.000 0.320 0.000 0.955 463 F CB 1.794 40.965 39.000 0.285 0.000 1.136 463 F HN 0.144 nan 8.300 nan 0.000 0.452 464 R N 1.622 122.426 120.500 0.507 0.000 2.532 464 R HA 0.523 4.864 4.340 0.001 0.000 0.297 464 R C -0.775 175.537 176.300 0.019 0.000 0.984 464 R CA -0.491 55.761 56.100 0.253 0.000 0.884 464 R CB 1.818 32.215 30.300 0.163 0.000 1.182 464 R HN 0.850 nan 8.270 nan 0.000 0.442 465 S N 4.380 119.728 115.700 -0.587 0.000 2.592 465 S HA 0.424 4.895 4.470 0.001 0.000 0.271 465 S C 0.263 174.740 174.600 -0.206 0.000 1.326 465 S CA -0.568 57.209 58.200 -0.705 0.000 1.024 465 S CB 0.867 63.251 63.200 -1.360 0.000 0.921 465 S HN 0.512 nan 8.310 nan 0.000 0.527 466 I N 2.172 122.717 120.570 -0.042 0.000 2.389 466 I HA 0.309 4.479 4.170 0.001 0.000 0.288 466 I C -0.450 175.696 176.117 0.048 0.000 0.999 466 I CA -0.825 60.488 61.300 0.022 0.000 1.129 466 I CB 1.532 39.566 38.000 0.057 0.000 1.288 466 I HN 0.592 nan 8.210 nan 0.000 0.444 467 D N 4.885 125.266 120.400 -0.032 0.000 2.357 467 D HA 0.121 4.762 4.640 0.001 0.000 0.242 467 D C -0.428 175.814 176.300 -0.097 0.000 1.153 467 D CA 0.084 54.007 54.000 -0.127 0.000 0.918 467 D CB 0.824 41.550 40.800 -0.125 0.000 1.181 467 D HN 0.359 nan 8.370 nan 0.000 0.435 468 D N 0.217 120.521 120.400 -0.161 0.000 2.329 468 D HA 0.243 4.884 4.640 0.001 0.000 0.246 468 D C 0.502 176.763 176.300 -0.065 0.000 1.111 468 D CA -0.049 53.898 54.000 -0.088 0.000 0.941 468 D CB 0.481 41.220 40.800 -0.101 0.000 1.169 468 D HN 0.517 nan 8.370 nan 0.000 0.441 525 A N 5.827 128.651 122.820 0.006 0.000 2.312 525 A HA 0.989 5.309 4.320 0.001 0.000 0.326 525 A C -0.378 177.211 177.584 0.008 0.000 1.172 525 A CA -1.090 50.952 52.037 0.007 0.000 0.821 525 A CB 1.068 20.072 19.000 0.007 0.000 1.166 525 A HN 0.669 nan 8.150 nan 0.000 0.493 526 P HA 0.053 nan 4.420 nan 0.000 0.214 526 P C 0.344 177.649 177.300 0.009 0.000 1.162 526 P CA 0.060 63.166 63.100 0.010 0.000 0.871 526 P CB -0.071 31.636 31.700 0.012 0.000 0.783 527 R N -0.786 119.719 120.500 0.009 0.000 3.672 527 R HA -0.114 4.226 4.340 0.001 0.000 0.560 527 R C -2.271 174.033 176.300 0.007 0.000 0.241 527 R CA 0.461 56.565 56.100 0.007 0.000 1.736 527 R CB -2.919 27.385 30.300 0.006 0.000 0.986 527 R HN 0.177 nan 8.270 nan 0.000 0.574 528 P HA 0.322 nan 4.420 nan 0.000 0.263 528 P C -0.455 176.848 177.300 0.006 0.000 1.175 528 P CA 1.516 64.618 63.100 0.003 0.000 0.761 528 P CB 0.427 32.125 31.700 -0.003 0.000 0.794 529 G N 0.585 109.389 108.800 0.007 0.000 2.885 529 G HA2 0.286 4.247 3.960 0.001 0.000 0.685 529 G HA3 0.286 4.247 3.960 0.001 0.000 0.685 529 G C -0.869 174.043 174.900 0.021 0.000 1.216 529 G CA -0.271 44.836 45.100 0.012 0.000 0.790 529 G HN 0.736 nan 8.290 nan 0.000 0.631 530 S N 1.360 117.075 115.700 0.024 0.000 2.599 530 S HA 0.451 4.922 4.470 0.001 0.000 0.269 530 S C 0.728 175.350 174.600 0.035 0.000 1.135 530 S CA 0.309 58.530 58.200 0.035 0.000 1.027 530 S CB 0.865 64.081 63.200 0.026 0.000 1.129 530 S HN 1.203 nan 8.310 nan 0.000 0.458 531 H N 3.966 123.015 119.070 -0.035 0.000 2.319 531 H HA -0.082 4.474 4.556 0.001 0.000 0.299 531 H C 1.462 176.746 175.328 -0.074 0.000 1.092 531 H CA 2.747 58.769 56.048 -0.043 0.000 1.302 531 H CB -0.132 29.601 29.762 -0.048 0.000 1.373 531 H HN 0.695 nan 8.280 nan 0.000 0.497 532 T N 1.863 116.414 114.554 -0.004 0.000 2.708 532 T HA -0.103 4.247 4.350 0.001 0.000 0.266 532 T C 2.199 176.642 174.700 -0.428 0.000 1.037 532 T CA 1.298 63.276 62.100 -0.203 0.000 1.146 532 T CB -0.071 68.709 68.868 -0.146 0.000 0.865 532 T HN 0.229 nan 8.240 nan 0.000 0.435 533 I N 1.426 121.883 120.570 -0.189 0.000 2.315 533 I HA -0.063 4.108 4.170 0.001 0.000 0.248 533 I C 2.324 178.402 176.117 -0.065 0.000 1.117 533 I CA 1.262 62.518 61.300 -0.073 0.000 1.404 533 I CB -1.216 36.814 38.000 0.050 0.000 1.071 533 I HN 0.398 nan 8.210 nan 0.000 0.419 534 E N 0.337 120.484 120.200 -0.088 0.000 2.150 534 E HA -0.227 4.124 4.350 0.001 0.000 0.193 534 E C 2.089 178.647 176.600 -0.070 0.000 0.985 534 E CA 0.904 57.260 56.400 -0.074 0.000 0.814 534 E CB -0.246 29.396 29.700 -0.097 0.000 0.752 534 E HN 0.379 nan 8.360 nan 0.000 0.466 535 F N 0.910 120.676 119.950 -0.305 0.000 2.102 535 F HA -0.199 4.328 4.527 0.001 0.000 0.298 535 F C 1.678 177.432 175.800 -0.078 0.000 1.105 535 F CA 1.477 59.326 58.000 -0.252 0.000 1.239 535 F CB -0.529 38.253 39.000 -0.362 0.000 0.991 535 F HN -0.051 nan 8.300 nan 0.000 0.474 536 F N 0.802 120.610 119.950 -0.237 0.000 2.161 536 F HA -0.204 4.323 4.527 0.000 0.000 0.300 536 F C 2.435 178.086 175.800 -0.248 0.000 1.089 536 F CA 1.322 59.122 58.000 -0.335 0.000 1.282 536 F CB -0.537 38.382 39.000 -0.135 0.000 1.010 536 F HN 0.061 nan 8.300 nan 0.000 0.485 537 E N 0.132 120.354 120.200 0.037 0.000 2.107 537 E HA -0.192 4.159 4.350 0.001 0.000 0.191 537 E C 2.250 178.868 176.600 0.030 0.000 0.982 537 E CA 1.024 57.441 56.400 0.028 0.000 0.809 537 E CB -0.176 29.546 29.700 0.038 0.000 0.756 537 E HN 0.462 nan 8.360 nan 0.000 0.459 538 M N 0.404 120.018 119.600 0.023 0.000 2.065 538 M HA -0.234 4.247 4.480 0.001 0.000 0.259 538 M C 2.583 178.949 176.300 0.109 0.000 1.069 538 M CA 1.280 56.658 55.300 0.129 0.000 1.110 538 M CB -0.527 32.127 32.600 0.090 0.000 1.328 538 M HN 0.295 nan 8.290 nan 0.000 0.405 539 C N 0.161 119.405 119.300 -0.094 0.000 2.393 539 C HA -0.186 4.274 4.460 0.001 0.000 0.276 539 C C 3.050 177.940 174.990 -0.166 0.000 1.215 539 C CA 1.144 60.026 59.018 -0.227 0.000 1.743 539 C CB -1.420 25.936 27.740 -0.640 0.000 2.044 539 C HN 0.685 nan 8.230 nan 0.000 0.464 540 A N 1.189 123.926 122.820 -0.138 0.000 1.917 540 A HA -0.221 4.100 4.320 0.001 0.000 0.219 540 A C 1.937 179.501 177.584 -0.034 0.000 1.182 540 A CA 2.221 54.204 52.037 -0.090 0.000 0.633 540 A CB -0.661 18.304 19.000 -0.057 0.000 0.819 540 A HN 0.701 nan 8.150 nan 0.000 0.448 541 N N 0.013 118.718 118.700 0.009 0.000 2.058 541 N HA -0.103 4.638 4.740 0.001 0.000 0.191 541 N C 1.772 177.273 175.510 -0.014 0.000 1.037 541 N CA 1.387 54.444 53.050 0.011 0.000 0.848 541 N CB -0.601 37.924 38.487 0.064 0.000 1.021 541 N HN 0.484 nan 8.380 nan 0.000 0.422 542 L N 1.011 122.257 121.223 0.038 0.000 2.021 542 L HA -0.197 4.143 4.340 0.001 0.000 0.215 542 L C 2.216 179.125 176.870 0.065 0.000 1.074 542 L CA 1.170 56.044 54.840 0.057 0.000 0.760 542 L CB -0.337 41.855 42.059 0.222 0.000 0.889 542 L HN 0.139 nan 8.230 nan 0.000 0.433 543 I N -0.580 120.034 120.570 0.075 0.000 2.202 543 I HA -0.334 3.836 4.170 0.001 0.000 0.242 543 I C 2.629 178.755 176.117 0.015 0.000 1.091 543 I CA 1.380 62.717 61.300 0.062 0.000 1.368 543 I CB -0.358 37.647 38.000 0.009 0.000 1.058 543 I HN 0.224 nan 8.210 nan 0.000 0.410 544 K N 1.060 121.454 120.400 -0.011 0.000 2.103 544 K HA -0.170 4.151 4.320 0.001 0.000 0.207 544 K C 1.774 178.359 176.600 -0.026 0.000 1.048 544 K CA 1.383 57.658 56.287 -0.020 0.000 0.930 544 K CB 0.100 32.585 32.500 -0.026 0.000 0.716 544 K HN 0.213 nan 8.250 nan 0.000 0.444 545 I N 2.079 122.626 120.570 -0.038 0.000 3.735 545 I HA -0.055 4.115 4.170 0.001 0.000 0.310 545 I C 1.409 177.492 176.117 -0.056 0.000 1.270 545 I CA 0.650 61.914 61.300 -0.060 0.000 1.207 545 I CB -0.098 37.842 38.000 -0.099 0.000 1.013 545 I HN 0.369 nan 8.210 nan 0.000 0.452 546 L N -2.806 118.398 121.223 -0.032 0.000 3.679 546 L HA 0.556 4.896 4.340 0.001 0.000 0.342 546 L C 0.398 177.266 176.870 -0.004 0.000 1.170 546 L CA -0.113 54.712 54.840 -0.025 0.000 1.221 546 L CB 0.092 42.131 42.059 -0.033 0.000 1.654 546 L HN -0.068 nan 8.230 nan 0.000 0.628 547 A N 1.107 123.932 122.820 0.008 0.000 2.340 547 A HA 0.642 4.963 4.320 0.001 0.000 0.331 547 A C -0.012 177.577 177.584 0.008 0.000 1.140 547 A CA 0.104 52.153 52.037 0.020 0.000 0.801 547 A CB 1.384 20.410 19.000 0.042 0.000 1.234 547 A HN 0.433 nan 8.150 nan 0.000 0.469 548 Q N 0.000 119.806 119.800 0.010 0.000 2.315 548 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 548 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 548 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 548 Q HN 0.000 nan 8.270 nan 0.000 0.481