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 2v92_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 0.000 174.535 174.600 -0.108 0.000 1.055 393 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 393 S CB 0.000 63.375 63.200 0.292 0.000 0.593 394 M N 1.234 120.625 119.600 -0.348 0.000 3.160 394 M HA 0.537 5.017 4.480 0.000 0.000 0.222 394 M C 0.380 176.518 176.300 -0.269 0.000 1.703 394 M CA 0.959 56.143 55.300 -0.193 0.000 1.354 394 M CB 0.315 32.832 32.600 -0.138 0.000 1.115 394 M HN 0.705 nan 8.290 nan 0.000 0.594 395 A N 0.685 123.268 122.820 -0.395 0.000 2.341 395 A HA 0.440 4.760 4.320 0.000 0.000 0.326 395 A C -1.777 175.444 177.584 -0.605 0.000 1.402 395 A CA -0.485 51.325 52.037 -0.380 0.000 0.957 395 A CB -0.728 18.122 19.000 -0.251 0.000 1.151 395 A HN 0.543 nan 8.150 nan 0.000 0.533 396 W N 1.397 122.516 121.300 -0.303 0.000 2.361 396 W HA 0.530 5.190 4.660 0.000 0.000 0.309 396 W C 0.004 176.308 176.519 -0.357 0.000 1.122 396 W CA 0.120 57.320 57.345 -0.241 0.000 1.208 396 W CB 0.899 30.302 29.460 -0.096 0.000 1.246 396 W HN 0.684 nan 8.180 nan 0.000 0.490 397 H N 2.569 121.786 119.070 0.245 0.000 2.466 397 H HA 0.350 4.906 4.556 0.000 0.000 0.338 397 H C -0.472 174.968 175.328 0.186 0.000 1.091 397 H CA -1.162 54.983 56.048 0.162 0.000 1.207 397 H CB 1.371 31.190 29.762 0.095 0.000 1.466 397 H HN 0.275 nan 8.280 nan 0.000 0.493 398 L N 3.265 124.642 121.223 0.258 0.000 2.477 398 L HA 0.288 4.628 4.340 0.000 0.000 0.272 398 L C 1.102 178.130 176.870 0.263 0.000 1.157 398 L CA 1.197 56.175 54.840 0.230 0.000 0.889 398 L CB -0.594 41.566 42.059 0.167 0.000 1.158 398 L HN 0.995 nan 8.230 nan 0.000 0.473 399 G N 4.989 113.973 108.800 0.306 0.000 2.581 399 G HA2 -0.299 3.661 3.960 0.000 0.000 0.291 399 G HA3 -0.299 3.661 3.960 0.000 0.000 0.291 399 G C -0.159 174.907 174.900 0.277 0.000 1.277 399 G CA 0.547 45.874 45.100 0.377 0.000 0.959 399 G HN 1.374 nan 8.290 nan 0.000 0.554 400 I N -2.815 117.933 120.570 0.296 0.000 2.828 400 I HA 0.871 5.041 4.170 0.000 0.000 0.302 400 I C -0.084 176.130 176.117 0.162 0.000 1.101 400 I CA -1.353 60.059 61.300 0.187 0.000 1.031 400 I CB 2.168 40.270 38.000 0.172 0.000 1.231 400 I HN 0.646 nan 8.210 nan 0.000 0.427 401 R N 2.285 122.843 120.500 0.097 0.000 2.720 401 R HA 0.777 5.117 4.340 0.000 0.000 0.272 401 R C -0.776 175.571 176.300 0.078 0.000 0.991 401 R CA -0.880 55.272 56.100 0.086 0.000 1.010 401 R CB 2.044 32.369 30.300 0.042 0.000 1.141 401 R HN 0.803 nan 8.270 nan 0.000 0.494 402 S N -0.084 115.677 115.700 0.101 0.000 2.537 402 S HA 0.157 4.627 4.470 0.000 0.000 0.270 402 S C -0.570 174.112 174.600 0.136 0.000 1.142 402 S CA -0.641 57.625 58.200 0.109 0.000 0.870 402 S CB 1.863 65.139 63.200 0.127 0.000 1.112 402 S HN 0.681 nan 8.310 nan 0.000 0.466 403 Q N 1.318 121.181 119.800 0.105 0.000 2.247 403 Q HA 0.262 4.602 4.340 0.000 0.000 0.211 403 Q C 0.032 176.129 176.000 0.161 0.000 0.861 403 Q CA -0.179 55.689 55.803 0.108 0.000 0.949 403 Q CB 0.750 29.510 28.738 0.036 0.000 1.115 403 Q HN 0.610 nan 8.270 nan 0.000 0.507 404 S N 1.404 117.191 115.700 0.145 0.000 2.576 404 S HA 0.134 4.604 4.470 0.000 0.000 0.272 404 S C 0.338 175.005 174.600 0.111 0.000 1.352 404 S CA -0.306 57.956 58.200 0.103 0.000 1.021 404 S CB 0.705 63.942 63.200 0.062 0.000 0.887 404 S HN 0.243 nan 8.310 nan 0.000 0.542 405 R N 2.002 122.530 120.500 0.046 0.000 2.538 405 R HA 0.043 4.383 4.340 0.000 0.000 0.282 405 R C -1.634 174.577 176.300 -0.148 0.000 1.009 405 R CA -1.231 54.857 56.100 -0.021 0.000 1.063 405 R CB -0.101 30.197 30.300 -0.003 0.000 0.945 405 R HN 0.441 nan 8.270 nan 0.000 0.414 406 P HA -0.212 nan 4.420 nan 0.000 0.216 406 P C 0.422 177.664 177.300 -0.097 0.000 1.150 406 P CA 1.328 64.174 63.100 -0.422 0.000 0.837 406 P CB 0.062 31.404 31.700 -0.598 0.000 0.786 407 N N -0.159 118.515 118.700 -0.044 0.000 2.120 407 N HA -0.169 4.571 4.740 0.000 0.000 0.188 407 N C 1.139 176.635 175.510 -0.023 0.000 1.024 407 N CA 1.580 54.625 53.050 -0.009 0.000 0.852 407 N CB -1.453 37.031 38.487 -0.005 0.000 1.003 407 N HN 0.118 nan 8.380 nan 0.000 0.424 408 D N 0.908 121.291 120.400 -0.029 0.000 2.144 408 D HA 0.005 4.645 4.640 0.000 0.000 0.199 408 D C 2.164 178.449 176.300 -0.025 0.000 0.984 408 D CA 0.503 54.489 54.000 -0.022 0.000 0.834 408 D CB -0.186 40.607 40.800 -0.012 0.000 0.955 408 D HN 0.365 nan 8.370 nan 0.000 0.465 409 I N 0.359 120.910 120.570 -0.032 0.000 2.113 409 I HA -0.246 3.924 4.170 0.000 0.000 0.238 409 I C 2.338 178.439 176.117 -0.027 0.000 1.070 409 I CA 0.806 62.092 61.300 -0.023 0.000 1.332 409 I CB -0.220 37.763 38.000 -0.028 0.000 1.044 409 I HN -0.039 nan 8.210 nan 0.000 0.402 410 M N 0.605 120.192 119.600 -0.020 0.000 2.108 410 M HA -0.188 4.293 4.480 0.000 0.000 0.261 410 M C 2.602 178.867 176.300 -0.058 0.000 1.066 410 M CA 2.079 57.362 55.300 -0.028 0.000 1.107 410 M CB -1.503 31.092 32.600 -0.007 0.000 1.356 410 M HN 0.347 nan 8.290 nan 0.000 0.406 411 A N -0.162 122.629 122.820 -0.049 0.000 1.902 411 A HA -0.140 4.180 4.320 0.000 0.000 0.217 411 A C 2.155 179.694 177.584 -0.075 0.000 1.181 411 A CA 1.412 53.416 52.037 -0.055 0.000 0.623 411 A CB -0.484 18.494 19.000 -0.036 0.000 0.818 411 A HN 0.406 nan 8.150 nan 0.000 0.443 412 E N -0.096 120.068 120.200 -0.061 0.000 2.106 412 E HA -0.127 4.223 4.350 0.000 0.000 0.192 412 E C 2.356 178.901 176.600 -0.092 0.000 0.984 412 E CA 1.565 57.926 56.400 -0.065 0.000 0.806 412 E CB -0.617 29.060 29.700 -0.038 0.000 0.750 412 E HN 0.621 nan 8.360 nan 0.000 0.458 413 V N -0.882 118.978 119.914 -0.091 0.000 2.407 413 V HA -0.228 3.892 4.120 0.000 0.000 0.248 413 V C 2.401 178.361 176.094 -0.224 0.000 1.055 413 V CA 1.636 63.868 62.300 -0.113 0.000 1.049 413 V CB -1.139 30.637 31.823 -0.079 0.000 0.662 413 V HN 0.154 nan 8.190 nan 0.000 0.455 414 C N 0.080 119.213 119.300 -0.277 0.000 2.425 414 C HA -0.042 4.418 4.460 0.000 0.000 0.277 414 C C 2.944 177.643 174.990 -0.484 0.000 1.280 414 C CA 1.596 60.314 59.018 -0.500 0.000 1.744 414 C CB -1.346 26.180 27.740 -0.357 0.000 1.989 414 C HN 0.662 nan 8.230 nan 0.000 0.491 415 R N 1.024 121.362 120.500 -0.269 0.000 2.081 415 R HA -0.111 4.229 4.340 0.000 0.000 0.235 415 R C 2.247 178.419 176.300 -0.213 0.000 1.131 415 R CA 1.701 57.681 56.100 -0.200 0.000 0.960 415 R CB -0.400 29.830 30.300 -0.117 0.000 0.856 415 R HN 0.486 nan 8.270 nan 0.000 0.436 416 A N 1.329 124.026 122.820 -0.205 0.000 1.877 416 A HA -0.157 4.163 4.320 0.000 0.000 0.216 416 A C 2.177 179.585 177.584 -0.294 0.000 1.186 416 A CA 1.463 53.378 52.037 -0.202 0.000 0.620 416 A CB -0.564 18.350 19.000 -0.144 0.000 0.822 416 A HN 0.346 nan 8.150 nan 0.000 0.443 417 I N -0.461 119.901 120.570 -0.347 0.000 2.151 417 I HA -0.332 3.838 4.170 0.000 0.000 0.243 417 I C 2.625 178.546 176.117 -0.326 0.000 1.080 417 I CA 2.104 63.179 61.300 -0.376 0.000 1.339 417 I CB -0.241 37.479 38.000 -0.466 0.000 1.039 417 I HN 0.370 nan 8.210 nan 0.000 0.409 418 K N 0.344 120.522 120.400 -0.370 0.000 2.057 418 K HA -0.256 4.064 4.320 0.000 0.000 0.206 418 K C 2.236 178.785 176.600 -0.084 0.000 1.050 418 K CA 1.525 57.733 56.287 -0.131 0.000 0.935 418 K CB -0.023 32.417 32.500 -0.100 0.000 0.715 418 K HN 0.116 nan 8.250 nan 0.000 0.439 419 Q N 0.441 120.157 119.800 -0.140 0.000 2.124 419 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 419 Q C 1.506 177.421 176.000 -0.142 0.000 0.977 419 Q CA 1.133 56.869 55.803 -0.113 0.000 0.850 419 Q CB 0.035 28.704 28.738 -0.116 0.000 0.901 419 Q HN 0.174 nan 8.270 nan 0.000 0.429 420 L N 0.514 121.575 121.223 -0.270 0.000 2.599 420 L HA 0.010 4.350 4.340 0.000 0.000 0.230 420 L C 0.003 176.735 176.870 -0.229 0.000 1.141 420 L CA 1.074 55.670 54.840 -0.406 0.000 0.877 420 L CB -0.123 41.359 42.059 -0.961 0.000 1.009 420 L HN 0.263 nan 8.230 nan 0.000 0.447 421 D N -1.904 118.465 120.400 -0.052 0.000 3.076 421 D HA -0.286 4.354 4.640 0.000 0.000 0.218 421 D C 0.166 176.671 176.300 0.342 0.000 1.156 421 D CA 0.700 54.783 54.000 0.138 0.000 0.921 421 D CB -1.223 39.655 40.800 0.129 0.000 1.113 421 D HN 0.353 nan 8.370 nan 0.000 0.418 422 Y N 1.026 121.402 120.300 0.126 0.000 2.397 422 Y HA 0.147 4.697 4.550 0.000 0.000 0.335 422 Y C 1.710 177.789 175.900 0.297 0.000 1.213 422 Y CA -0.656 57.549 58.100 0.175 0.000 1.391 422 Y CB 0.586 39.130 38.460 0.141 0.000 1.293 422 Y HN -0.037 nan 8.280 nan 0.000 0.557 423 E N 2.535 123.002 120.200 0.445 0.000 2.283 423 E HA 0.395 4.745 4.350 0.000 0.000 0.267 423 E C -1.291 175.603 176.600 0.491 0.000 1.045 423 E CA -0.709 55.934 56.400 0.406 0.000 0.884 423 E CB 1.636 31.445 29.700 0.181 0.000 1.106 423 E HN 0.696 nan 8.360 nan 0.000 0.408 424 W N 0.096 121.433 121.300 0.061 0.000 3.074 424 W HA 0.645 5.305 4.660 0.000 0.000 0.332 424 W C -1.768 174.745 176.519 -0.010 0.000 1.253 424 W CA -1.050 56.314 57.345 0.032 0.000 1.180 424 W CB 1.330 30.815 29.460 0.042 0.000 1.445 424 W HN 0.309 nan 8.180 nan 0.000 0.573 425 K N 1.643 122.039 120.400 -0.007 0.000 2.427 425 K HA 0.502 4.822 4.320 0.000 0.000 0.252 425 K C -1.490 175.105 176.600 -0.008 0.000 0.931 425 K CA -1.130 55.071 56.287 -0.144 0.000 0.793 425 K CB 2.858 35.273 32.500 -0.141 0.000 1.211 425 K HN 0.393 nan 8.250 nan 0.000 0.426 426 V N 4.095 123.994 119.914 -0.024 0.000 2.356 426 V HA 0.005 4.125 4.120 0.000 0.000 0.258 426 V C 1.211 177.251 176.094 -0.091 0.000 1.065 426 V CA -0.151 62.147 62.300 -0.003 0.000 0.935 426 V CB 0.650 32.494 31.823 0.036 0.000 1.061 426 V HN 0.669 nan 8.190 nan 0.000 0.484 427 V N 3.766 123.575 119.914 -0.176 0.000 2.323 427 V HA -0.001 4.119 4.120 0.000 0.000 0.244 427 V C 0.924 176.985 176.094 -0.056 0.000 1.041 427 V CA 1.323 63.508 62.300 -0.192 0.000 1.025 427 V CB -0.372 31.152 31.823 -0.497 0.000 0.656 427 V HN 0.843 nan 8.190 nan 0.000 0.451 428 N N -1.236 117.460 118.700 -0.007 0.000 2.405 428 N HA 0.358 5.098 4.740 0.000 0.000 0.285 428 N C -2.297 173.162 175.510 -0.085 0.000 1.262 428 N CA -1.666 51.391 53.050 0.012 0.000 0.773 428 N CB 1.691 40.256 38.487 0.130 0.000 1.490 428 N HN -0.164 nan 8.380 nan 0.000 0.486 429 P HA -0.062 nan 4.420 nan 0.000 0.220 429 P C -0.018 176.913 177.300 -0.617 0.000 1.144 429 P CA 1.514 64.329 63.100 -0.474 0.000 0.800 429 P CB 0.023 31.296 31.700 -0.711 0.000 0.772 430 Y N -4.476 115.832 120.300 0.014 0.000 2.612 430 Y HA 0.296 4.846 4.550 0.000 0.000 0.250 430 Y C 0.211 176.134 175.900 0.038 0.000 1.175 430 Y CA -0.826 57.262 58.100 -0.021 0.000 1.205 430 Y CB 0.430 38.842 38.460 -0.079 0.000 1.201 430 Y HN -0.163 nan 8.280 nan 0.000 0.532 431 Y N 1.742 122.041 120.300 -0.001 0.000 2.315 431 Y HA 0.600 5.150 4.550 0.000 0.000 0.324 431 Y C -1.816 174.093 175.900 0.015 0.000 1.062 431 Y CA -2.331 55.763 58.100 -0.010 0.000 1.159 431 Y CB 0.442 38.897 38.460 -0.008 0.000 1.145 431 Y HN -0.047 nan 8.280 nan 0.000 0.442 432 L N 6.052 127.322 121.223 0.077 0.000 2.346 432 L HA 0.668 5.009 4.340 0.000 0.000 0.274 432 L C -0.402 176.450 176.870 -0.030 0.000 1.007 432 L CA -1.159 53.680 54.840 -0.002 0.000 0.818 432 L CB 2.232 44.342 42.059 0.085 0.000 1.284 432 L HN 0.463 nan 8.230 nan 0.000 0.424 433 R N 1.495 121.964 120.500 -0.052 0.000 2.338 433 R HA 0.605 4.945 4.340 0.000 0.000 0.317 433 R C -0.872 175.507 176.300 0.131 0.000 0.968 433 R CA -0.376 55.732 56.100 0.012 0.000 0.849 433 R CB 1.919 32.177 30.300 -0.069 0.000 1.128 433 R HN 0.483 nan 8.270 nan 0.000 0.448 434 V N 0.981 120.994 119.914 0.164 0.000 2.769 434 V HA 0.722 4.842 4.120 0.000 0.000 0.312 434 V C -0.844 175.340 176.094 0.151 0.000 1.061 434 V CA -0.877 61.553 62.300 0.217 0.000 0.931 434 V CB 2.037 34.024 31.823 0.274 0.000 1.010 434 V HN 0.767 nan 8.190 nan 0.000 0.433 435 R N 3.406 124.000 120.500 0.157 0.000 2.575 435 R HA 0.630 4.970 4.340 0.000 0.000 0.293 435 R C -1.220 175.139 176.300 0.098 0.000 0.983 435 R CA -0.828 55.347 56.100 0.126 0.000 0.887 435 R CB 1.790 32.169 30.300 0.131 0.000 1.184 435 R HN 0.923 nan 8.270 nan 0.000 0.445 436 R N 3.589 124.092 120.500 0.006 0.000 2.628 436 R HA 0.302 4.642 4.340 0.000 0.000 0.288 436 R C -1.472 174.770 176.300 -0.096 0.000 0.980 436 R CA -0.641 55.344 56.100 -0.191 0.000 0.891 436 R CB 1.910 31.815 30.300 -0.658 0.000 1.188 436 R HN 0.645 nan 8.270 nan 0.000 0.450 437 K N 3.213 123.508 120.400 -0.174 0.000 2.234 437 K HA 0.163 4.483 4.320 0.000 0.000 0.277 437 K C -0.328 176.088 176.600 -0.307 0.000 1.038 437 K CA -0.498 55.466 56.287 -0.539 0.000 0.888 437 K CB 0.753 32.883 32.500 -0.617 0.000 1.091 437 K HN 0.458 nan 8.250 nan 0.000 0.467 438 N N 6.085 124.598 118.700 -0.311 0.000 2.427 438 N HA 0.013 4.753 4.740 0.000 0.000 0.269 438 N C -1.775 173.653 175.510 -0.136 0.000 1.235 438 N CA -1.257 51.691 53.050 -0.170 0.000 0.934 438 N CB 1.136 39.540 38.487 -0.138 0.000 1.121 438 N HN 0.458 nan 8.380 nan 0.000 0.480 439 P HA -0.053 nan 4.420 nan 0.000 0.234 439 P C 1.108 178.385 177.300 -0.039 0.000 1.167 439 P CA 0.525 63.596 63.100 -0.048 0.000 0.763 439 P CB 0.599 32.292 31.700 -0.011 0.000 0.835 440 V N -0.352 119.538 119.914 -0.041 0.000 2.581 440 V HA -0.032 4.088 4.120 0.000 0.000 0.240 440 V C 2.164 178.236 176.094 -0.035 0.000 1.054 440 V CA 2.056 64.339 62.300 -0.028 0.000 1.076 440 V CB -1.239 30.573 31.823 -0.018 0.000 0.748 440 V HN 0.107 nan 8.190 nan 0.000 0.474 441 T N -1.555 112.969 114.554 -0.050 0.000 3.014 441 T HA 0.098 4.449 4.350 0.000 0.000 0.250 441 T C 1.142 175.804 174.700 -0.063 0.000 1.060 441 T CA 0.868 62.941 62.100 -0.045 0.000 1.040 441 T CB 0.382 69.228 68.868 -0.037 0.000 0.971 441 T HN 0.360 nan 8.240 nan 0.000 0.497 442 S N 1.106 116.739 115.700 -0.110 0.000 3.261 442 S HA -0.174 4.296 4.470 0.000 0.000 0.287 442 S C 0.713 175.174 174.600 -0.232 0.000 1.281 442 S CA 1.082 59.185 58.200 -0.162 0.000 1.053 442 S CB -2.158 60.998 63.200 -0.075 0.000 1.251 442 S HN 0.914 nan 8.310 nan 0.000 0.659 443 T N -0.584 113.855 114.554 -0.192 0.000 2.899 443 T HA 0.702 5.052 4.350 0.000 0.000 0.284 443 T C -0.198 174.328 174.700 -0.290 0.000 1.004 443 T CA -0.500 61.526 62.100 -0.125 0.000 1.043 443 T CB 0.649 69.511 68.868 -0.010 0.000 1.013 443 T HN 0.095 nan 8.240 nan 0.000 0.518 444 F N 0.716 120.674 119.950 0.013 0.000 2.436 444 F HA 0.561 5.088 4.527 -0.000 0.000 0.340 444 F C 0.674 176.484 175.800 0.016 0.000 1.113 444 F CA -0.636 57.366 58.000 0.003 0.000 1.022 444 F CB 2.134 41.139 39.000 0.008 0.000 1.128 444 F HN 0.571 nan 8.300 nan 0.000 0.466 445 S N 2.917 118.697 115.700 0.134 0.000 2.482 445 S HA 0.584 5.054 4.470 0.000 0.000 0.303 445 S C -0.708 173.939 174.600 0.077 0.000 1.091 445 S CA -0.986 57.255 58.200 0.069 0.000 1.057 445 S CB 1.558 64.704 63.200 -0.091 0.000 1.031 445 S HN 0.447 nan 8.310 nan 0.000 0.485 446 K N 2.481 122.948 120.400 0.112 0.000 2.259 446 K HA 0.732 5.052 4.320 0.000 0.000 0.252 446 K C -0.467 176.204 176.600 0.119 0.000 0.936 446 K CA -0.571 55.781 56.287 0.108 0.000 0.810 446 K CB 1.736 34.297 32.500 0.103 0.000 1.143 446 K HN 0.716 nan 8.250 nan 0.000 0.427 447 M N -1.712 117.979 119.600 0.152 0.000 2.683 447 M HA 0.539 5.019 4.480 0.000 0.000 0.274 447 M C -1.221 175.203 176.300 0.208 0.000 1.272 447 M CA -0.777 54.648 55.300 0.209 0.000 0.833 447 M CB 2.254 35.088 32.600 0.391 0.000 1.708 447 M HN 0.242 nan 8.290 nan 0.000 0.463 448 S N 1.159 117.000 115.700 0.236 0.000 2.501 448 S HA 0.833 5.303 4.470 0.000 0.000 0.301 448 S C -1.120 173.606 174.600 0.210 0.000 1.096 448 S CA -0.669 57.685 58.200 0.256 0.000 1.063 448 S CB 1.516 64.926 63.200 0.349 0.000 1.042 448 S HN 0.518 nan 8.310 nan 0.000 0.494 449 L N 2.933 124.250 121.223 0.156 0.000 2.341 449 L HA 0.640 4.980 4.340 0.000 0.000 0.278 449 L C -0.382 176.524 176.870 0.061 0.000 1.005 449 L CA -0.264 54.561 54.840 -0.024 0.000 0.818 449 L CB 1.756 43.738 42.059 -0.129 0.000 1.259 449 L HN 0.556 nan 8.230 nan 0.000 0.418 450 Q N 2.757 122.509 119.800 -0.080 0.000 2.274 450 Q HA 0.578 4.918 4.340 0.000 0.000 0.268 450 Q C -1.784 174.044 176.000 -0.287 0.000 1.015 450 Q CA -0.478 55.211 55.803 -0.190 0.000 0.775 450 Q CB 1.864 30.385 28.738 -0.362 0.000 1.256 450 Q HN 0.509 nan 8.270 nan 0.000 0.442 451 L N 4.696 125.776 121.223 -0.238 0.000 2.312 451 L HA 0.545 4.885 4.340 0.000 0.000 0.281 451 L C -1.562 175.077 176.870 -0.385 0.000 1.070 451 L CA 0.112 54.835 54.840 -0.195 0.000 0.805 451 L CB 0.477 42.489 42.059 -0.080 0.000 1.174 451 L HN 0.753 nan 8.230 nan 0.000 0.434 452 Y N 2.183 122.487 120.300 0.007 0.000 2.562 452 Y HA 0.476 5.026 4.550 0.000 0.000 0.343 452 Y C -0.298 175.653 175.900 0.085 0.000 1.025 452 Y CA -0.726 57.379 58.100 0.009 0.000 1.082 452 Y CB 1.713 40.183 38.460 0.017 0.000 1.264 452 Y HN 0.490 nan 8.280 nan 0.000 0.478 453 Q N 1.389 121.341 119.800 0.253 0.000 2.290 453 Q HA 0.405 4.745 4.340 0.000 0.000 0.259 453 Q C -0.075 175.946 176.000 0.035 0.000 0.941 453 Q CA -0.446 55.439 55.803 0.137 0.000 0.912 453 Q CB 1.404 30.209 28.738 0.112 0.000 1.244 453 Q HN 0.765 nan 8.270 nan 0.000 0.441 454 V N -0.150 119.730 119.914 -0.056 0.000 3.379 454 V HA 0.361 4.481 4.120 0.000 0.000 0.249 454 V C 0.068 176.108 176.094 -0.090 0.000 1.184 454 V CA 0.455 62.723 62.300 -0.054 0.000 1.106 454 V CB 0.533 32.339 31.823 -0.028 0.000 0.826 454 V HN 0.562 nan 8.190 nan 0.000 0.465 455 D N -0.319 119.982 120.400 -0.164 0.000 2.614 455 D HA 0.451 5.092 4.640 0.000 0.000 0.264 455 D C 1.211 177.400 176.300 -0.184 0.000 1.092 455 D CA 0.435 54.346 54.000 -0.149 0.000 1.071 455 D CB 2.049 42.762 40.800 -0.144 0.000 1.443 455 D HN 0.006 nan 8.370 nan 0.000 0.528 456 S N -0.150 115.476 115.700 -0.123 0.000 2.419 456 S HA -0.166 4.304 4.470 0.000 0.000 0.235 456 S C 1.010 175.524 174.600 -0.144 0.000 1.019 456 S CA 1.302 59.443 58.200 -0.099 0.000 0.982 456 S CB -0.031 63.137 63.200 -0.053 0.000 0.789 456 S HN 0.455 nan 8.310 nan 0.000 0.490 457 R N -0.206 120.176 120.500 -0.197 0.000 2.509 457 R HA 0.274 4.614 4.340 0.000 0.000 0.297 457 R C -0.363 175.729 176.300 -0.348 0.000 0.951 457 R CA 0.104 56.092 56.100 -0.187 0.000 1.103 457 R CB 0.762 31.010 30.300 -0.087 0.000 1.283 457 R HN 0.259 nan 8.270 nan 0.000 0.534 458 T N 0.515 114.742 114.554 -0.545 0.000 2.861 458 T HA 0.508 4.858 4.350 0.000 0.000 0.287 458 T C -1.146 173.113 174.700 -0.734 0.000 1.003 458 T CA -0.516 61.298 62.100 -0.478 0.000 0.977 458 T CB 1.437 70.182 68.868 -0.205 0.000 0.996 458 T HN -0.042 nan 8.240 nan 0.000 0.448 459 Y N 1.261 121.569 120.300 0.014 0.000 2.524 459 Y HA 0.730 5.280 4.550 0.000 0.000 0.344 459 Y C -0.555 175.375 175.900 0.051 0.000 1.012 459 Y CA -1.525 56.587 58.100 0.020 0.000 1.068 459 Y CB 1.429 39.883 38.460 -0.010 0.000 1.249 459 Y HN 0.378 nan 8.280 nan 0.000 0.468 460 L N 3.830 125.195 121.223 0.236 0.000 2.349 460 L HA 0.540 4.880 4.340 0.000 0.000 0.278 460 L C -1.600 175.395 176.870 0.208 0.000 0.996 460 L CA -1.136 53.830 54.840 0.211 0.000 0.825 460 L CB 1.274 43.456 42.059 0.205 0.000 1.243 460 L HN 0.623 nan 8.230 nan 0.000 0.412 461 L N 5.022 126.346 121.223 0.167 0.000 2.260 461 L HA 0.467 4.807 4.340 0.000 0.000 0.289 461 L C -0.801 176.126 176.870 0.095 0.000 1.057 461 L CA 0.172 55.045 54.840 0.056 0.000 0.811 461 L CB 0.844 42.910 42.059 0.012 0.000 1.184 461 L HN 0.723 nan 8.230 nan 0.000 0.429 462 D N 4.043 124.459 120.400 0.027 0.000 2.217 462 D HA 0.433 5.073 4.640 0.000 0.000 0.243 462 D C -1.407 174.903 176.300 0.017 0.000 1.054 462 D CA -0.061 54.048 54.000 0.183 0.000 0.838 462 D CB 0.729 41.720 40.800 0.319 0.000 1.162 462 D HN 0.240 nan 8.370 nan 0.000 0.472 463 F N 2.434 122.534 119.950 0.250 0.000 2.467 463 F HA 0.497 5.024 4.527 0.000 0.000 0.336 463 F C 0.543 176.591 175.800 0.414 0.000 1.123 463 F CA -0.910 57.283 58.000 0.323 0.000 0.964 463 F CB 1.661 40.838 39.000 0.296 0.000 1.136 463 F HN 0.131 nan 8.300 nan 0.000 0.447 464 R N 1.790 122.576 120.500 0.476 0.000 2.532 464 R HA 0.490 4.830 4.340 0.000 0.000 0.297 464 R C -0.789 175.507 176.300 -0.006 0.000 0.984 464 R CA -0.505 55.722 56.100 0.212 0.000 0.884 464 R CB 1.750 32.133 30.300 0.139 0.000 1.182 464 R HN 0.828 nan 8.270 nan 0.000 0.442 465 S N 4.430 119.761 115.700 -0.615 0.000 2.565 465 S HA 0.361 4.831 4.470 0.000 0.000 0.276 465 S C 0.327 174.813 174.600 -0.190 0.000 1.326 465 S CA -0.561 57.255 58.200 -0.639 0.000 1.045 465 S CB 0.817 63.272 63.200 -1.242 0.000 0.918 465 S HN 0.508 nan 8.310 nan 0.000 0.505 466 I N 2.485 123.041 120.570 -0.023 0.000 2.339 466 I HA 0.247 4.417 4.170 0.000 0.000 0.290 466 I C -0.450 175.692 176.117 0.042 0.000 0.994 466 I CA -0.790 60.525 61.300 0.025 0.000 1.191 466 I CB 1.146 39.181 38.000 0.058 0.000 1.343 466 I HN 0.593 nan 8.210 nan 0.000 0.458 467 D N 5.761 126.133 120.400 -0.047 0.000 2.443 467 D HA 0.029 4.669 4.640 0.000 0.000 0.239 467 D C -0.350 175.873 176.300 -0.128 0.000 1.136 467 D CA 0.095 54.000 54.000 -0.158 0.000 0.879 467 D CB 0.634 41.353 40.800 -0.136 0.000 1.195 467 D HN 0.343 nan 8.370 nan 0.000 0.443 468 D N 1.930 122.201 120.400 -0.215 0.000 2.450 468 D HA 0.131 4.771 4.640 0.000 0.000 0.247 468 D C 0.804 177.061 176.300 -0.072 0.000 1.162 468 D CA 0.443 54.380 54.000 -0.105 0.000 0.879 468 D CB 0.218 40.949 40.800 -0.115 0.000 1.163 468 D HN 0.427 nan 8.370 nan 0.000 0.472 525 A N 4.863 127.687 122.820 0.007 0.000 2.413 525 A HA 1.023 5.343 4.320 0.000 0.000 0.307 525 A C -1.706 175.884 177.584 0.009 0.000 1.087 525 A CA -0.655 51.387 52.037 0.008 0.000 0.750 525 A CB 1.655 20.660 19.000 0.008 0.000 1.296 525 A HN 0.802 nan 8.150 nan 0.000 0.423 526 P HA 0.270 nan 4.420 nan 0.000 0.211 526 P C 0.670 177.977 177.300 0.011 0.000 1.150 526 P CA -0.023 63.084 63.100 0.011 0.000 0.896 526 P CB -0.042 31.667 31.700 0.014 0.000 0.764 527 R N -0.177 120.329 120.500 0.011 0.000 3.860 527 R HA -0.128 4.212 4.340 0.000 0.000 0.460 527 R C -2.147 174.160 176.300 0.011 0.000 0.241 527 R CA 1.326 57.432 56.100 0.010 0.000 1.452 527 R CB -2.902 27.403 30.300 0.008 0.000 1.021 527 R HN 0.205 nan 8.270 nan 0.000 0.555 528 P HA 0.435 nan 4.420 nan 0.000 0.271 528 P C -0.722 176.584 177.300 0.009 0.000 1.220 528 P CA 0.932 64.036 63.100 0.007 0.000 0.768 528 P CB 1.048 32.749 31.700 0.002 0.000 0.848 529 G N 0.659 109.466 108.800 0.011 0.000 3.014 529 G HA2 0.279 4.239 3.960 0.000 0.000 0.683 529 G HA3 0.279 4.239 3.960 0.000 0.000 0.683 529 G C -0.969 173.947 174.900 0.026 0.000 1.271 529 G CA -0.419 44.691 45.100 0.016 0.000 0.843 529 G HN 0.692 nan 8.290 nan 0.000 0.612 530 S N 1.564 117.281 115.700 0.028 0.000 2.706 530 S HA 0.468 4.938 4.470 0.000 0.000 0.270 530 S C 0.868 175.492 174.600 0.039 0.000 1.163 530 S CA 0.139 58.363 58.200 0.041 0.000 1.042 530 S CB 0.860 64.082 63.200 0.036 0.000 1.079 530 S HN 1.071 nan 8.310 nan 0.000 0.474 531 H N 3.936 122.990 119.070 -0.027 0.000 2.353 531 H HA -0.104 4.453 4.556 0.000 0.000 0.298 531 H C 1.406 176.693 175.328 -0.068 0.000 1.103 531 H CA 2.757 58.782 56.048 -0.038 0.000 1.293 531 H CB -0.068 29.667 29.762 -0.045 0.000 1.372 531 H HN 0.679 nan 8.280 nan 0.000 0.501 532 T N 1.636 116.179 114.554 -0.019 0.000 2.737 532 T HA -0.086 4.264 4.350 0.000 0.000 0.265 532 T C 2.217 176.667 174.700 -0.416 0.000 1.038 532 T CA 1.149 63.126 62.100 -0.205 0.000 1.144 532 T CB -0.025 68.763 68.868 -0.133 0.000 0.866 532 T HN 0.207 nan 8.240 nan 0.000 0.434 533 I N 1.591 122.070 120.570 -0.151 0.000 2.252 533 I HA -0.069 4.101 4.170 0.000 0.000 0.245 533 I C 2.378 178.479 176.117 -0.027 0.000 1.102 533 I CA 1.279 62.581 61.300 0.003 0.000 1.385 533 I CB -1.282 36.776 38.000 0.096 0.000 1.064 533 I HN 0.394 nan 8.210 nan 0.000 0.414 534 E N 0.358 120.516 120.200 -0.071 0.000 2.110 534 E HA -0.259 4.091 4.350 0.000 0.000 0.193 534 E C 2.134 178.681 176.600 -0.089 0.000 0.988 534 E CA 1.181 57.535 56.400 -0.076 0.000 0.804 534 E CB -0.336 29.302 29.700 -0.102 0.000 0.745 534 E HN 0.402 nan 8.360 nan 0.000 0.458 535 F N 1.008 120.759 119.950 -0.332 0.000 2.095 535 F HA -0.220 4.307 4.527 0.000 0.000 0.298 535 F C 1.753 177.481 175.800 -0.120 0.000 1.104 535 F CA 1.510 59.334 58.000 -0.293 0.000 1.232 535 F CB -0.553 38.201 39.000 -0.410 0.000 0.987 535 F HN -0.060 nan 8.300 nan 0.000 0.475 536 F N 0.829 120.601 119.950 -0.296 0.000 2.126 536 F HA -0.202 4.325 4.527 0.000 0.000 0.299 536 F C 2.481 178.114 175.800 -0.279 0.000 1.096 536 F CA 1.393 59.166 58.000 -0.379 0.000 1.255 536 F CB -0.601 38.306 39.000 -0.154 0.000 0.997 536 F HN 0.036 nan 8.300 nan 0.000 0.479 537 E N 0.122 120.342 120.200 0.033 0.000 2.106 537 E HA -0.211 4.139 4.350 0.000 0.000 0.192 537 E C 2.246 178.847 176.600 0.001 0.000 0.984 537 E CA 1.091 57.499 56.400 0.013 0.000 0.806 537 E CB -0.194 29.523 29.700 0.029 0.000 0.750 537 E HN 0.468 nan 8.360 nan 0.000 0.458 538 M N 0.310 119.898 119.600 -0.021 0.000 2.065 538 M HA -0.231 4.249 4.480 0.000 0.000 0.259 538 M C 2.566 178.897 176.300 0.052 0.000 1.069 538 M CA 1.314 56.645 55.300 0.052 0.000 1.110 538 M CB -0.484 32.115 32.600 -0.001 0.000 1.328 538 M HN 0.302 nan 8.290 nan 0.000 0.405 539 C N -0.003 119.200 119.300 -0.163 0.000 2.432 539 C HA -0.131 4.329 4.460 0.000 0.000 0.277 539 C C 3.033 177.868 174.990 -0.258 0.000 1.249 539 C CA 1.015 59.829 59.018 -0.340 0.000 1.725 539 C CB -1.420 25.853 27.740 -0.779 0.000 2.028 539 C HN 0.669 nan 8.230 nan 0.000 0.477 540 A N 1.405 124.115 122.820 -0.183 0.000 1.902 540 A HA -0.183 4.138 4.320 0.000 0.000 0.217 540 A C 1.920 179.477 177.584 -0.045 0.000 1.181 540 A CA 2.003 53.972 52.037 -0.114 0.000 0.623 540 A CB -0.593 18.360 19.000 -0.078 0.000 0.818 540 A HN 0.663 nan 8.150 nan 0.000 0.443 541 N N 0.064 118.767 118.700 0.006 0.000 2.142 541 N HA -0.078 4.662 4.740 0.000 0.000 0.186 541 N C 1.704 177.220 175.510 0.010 0.000 1.023 541 N CA 1.166 54.231 53.050 0.026 0.000 0.852 541 N CB -0.514 38.028 38.487 0.093 0.000 0.998 541 N HN 0.488 nan 8.380 nan 0.000 0.424 542 L N 0.713 121.975 121.223 0.065 0.000 2.046 542 L HA -0.099 4.242 4.340 0.000 0.000 0.208 542 L C 2.122 179.036 176.870 0.072 0.000 1.077 542 L CA 0.910 55.799 54.840 0.081 0.000 0.747 542 L CB -0.245 41.957 42.059 0.238 0.000 0.896 542 L HN 0.101 nan 8.230 nan 0.000 0.432 543 I N -0.341 120.265 120.570 0.061 0.000 2.179 543 I HA -0.343 3.827 4.170 0.000 0.000 0.242 543 I C 2.637 178.763 176.117 0.015 0.000 1.088 543 I CA 1.348 62.679 61.300 0.053 0.000 1.357 543 I CB -0.311 37.683 38.000 -0.010 0.000 1.051 543 I HN 0.218 nan 8.210 nan 0.000 0.409 544 K N 0.997 121.391 120.400 -0.009 0.000 2.103 544 K HA -0.187 4.134 4.320 0.000 0.000 0.207 544 K C 1.816 178.404 176.600 -0.020 0.000 1.048 544 K CA 1.449 57.726 56.287 -0.017 0.000 0.930 544 K CB 0.079 32.566 32.500 -0.022 0.000 0.716 544 K HN 0.212 nan 8.250 nan 0.000 0.444 545 I N 1.933 122.486 120.570 -0.029 0.000 3.684 545 I HA -0.065 4.105 4.170 0.000 0.000 0.304 545 I C 1.466 177.556 176.117 -0.045 0.000 1.278 545 I CA 0.657 61.929 61.300 -0.048 0.000 1.272 545 I CB -0.045 37.906 38.000 -0.082 0.000 1.029 545 I HN 0.365 nan 8.210 nan 0.000 0.458 546 L N -2.645 118.565 121.223 -0.023 0.000 3.327 546 L HA 0.607 4.947 4.340 0.000 0.000 0.299 546 L C 0.237 177.106 176.870 -0.000 0.000 1.201 546 L CA -0.099 54.729 54.840 -0.020 0.000 1.059 546 L CB 0.315 42.360 42.059 -0.023 0.000 1.488 546 L HN -0.054 nan 8.230 nan 0.000 0.609 547 A N 0.968 123.794 122.820 0.009 0.000 2.454 547 A HA 0.590 4.910 4.320 0.000 0.000 0.302 547 A C -0.163 177.427 177.584 0.010 0.000 1.079 547 A CA 0.117 52.166 52.037 0.020 0.000 0.731 547 A CB 1.475 20.502 19.000 0.045 0.000 1.299 547 A HN 0.426 nan 8.150 nan 0.000 0.413 548 Q N 0.000 119.807 119.800 0.011 0.000 2.315 548 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 548 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 548 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 548 Q HN 0.000 nan 8.270 nan 0.000 0.481