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 2irf_1_I DATA FIRST_RESID 405 DATA SEQUENCE RMRMRPWLEE QINSNTIPGL KWLNKEKKIF QIPWMHAARH GWDVEKDAPL DATA SEQUENCE FRNWAIHTGK HQPGIDKPDP KTWKANFRCA MNSLPDIEEV KDRSIKKGNN DATA SEQUENCE AFRVYRMLP 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 405 R HA 0.000 nan 4.340 nan 0.000 0.208 405 R C 0.000 176.378 176.300 0.130 0.000 0.893 405 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 405 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 406 M N 4.054 123.814 119.600 0.266 0.000 2.269 406 M HA 0.277 4.757 4.480 0.000 0.000 0.350 406 M C 0.204 176.717 176.300 0.356 0.000 1.429 406 M CA -0.111 55.379 55.300 0.316 0.000 1.063 406 M CB 0.490 33.317 32.600 0.378 0.000 1.841 406 M HN 0.702 nan 8.290 nan 0.000 0.455 407 R N 3.803 124.454 120.500 0.252 0.000 2.801 407 R HA 0.037 4.377 4.340 0.000 0.000 0.273 407 R C 0.922 177.384 176.300 0.271 0.000 1.080 407 R CA -0.114 56.133 56.100 0.244 0.000 1.197 407 R CB -0.030 30.361 30.300 0.152 0.000 1.109 407 R HN 0.922 nan 8.270 nan 0.000 0.535 408 M N 1.185 120.896 119.600 0.184 0.000 2.080 408 M HA -0.226 4.254 4.480 0.000 0.000 0.260 408 M C 2.207 178.518 176.300 0.017 0.000 1.068 408 M CA 1.836 57.072 55.300 -0.107 0.000 1.109 408 M CB -0.112 32.157 32.600 -0.551 0.000 1.342 408 M HN 0.393 nan 8.290 nan 0.000 0.405 409 R N 0.256 120.762 120.500 0.011 0.000 2.070 409 R HA -0.115 4.225 4.340 0.000 0.000 0.233 409 R C -0.894 175.438 176.300 0.054 0.000 1.137 409 R CA 2.101 58.211 56.100 0.017 0.000 0.945 409 R CB -1.933 28.381 30.300 0.023 0.000 0.845 409 R HN 0.333 nan 8.270 nan 0.000 0.430 410 P HA -0.151 nan 4.420 nan 0.000 0.219 410 P C 1.286 178.649 177.300 0.105 0.000 1.150 410 P CA 0.920 64.075 63.100 0.091 0.000 0.814 410 P CB -0.563 31.201 31.700 0.106 0.000 0.787 411 W N 1.076 122.357 121.300 -0.031 0.000 2.363 411 W HA -0.127 4.533 4.660 0.000 0.000 0.296 411 W C 1.943 178.412 176.519 -0.084 0.000 1.212 411 W CA 0.685 57.995 57.345 -0.059 0.000 1.260 411 W CB -0.876 28.536 29.460 -0.080 0.000 1.131 411 W HN -0.199 nan 8.180 nan 0.000 0.530 412 L N 1.305 122.516 121.223 -0.021 0.000 2.109 412 L HA -0.087 4.253 4.340 0.000 0.000 0.207 412 L C 2.260 178.875 176.870 -0.426 0.000 1.086 412 L CA 2.071 56.723 54.840 -0.313 0.000 0.760 412 L CB -1.010 40.985 42.059 -0.107 0.000 0.910 412 L HN 0.062 nan 8.230 nan 0.000 0.437 413 E N -0.639 119.410 120.200 -0.252 0.000 2.110 413 E HA -0.282 4.068 4.350 0.000 0.000 0.193 413 E C 1.959 178.470 176.600 -0.149 0.000 0.988 413 E CA 1.294 57.607 56.400 -0.145 0.000 0.804 413 E CB -0.032 29.693 29.700 0.040 0.000 0.745 413 E HN 0.622 nan 8.360 nan 0.000 0.458 414 E N 0.565 120.642 120.200 -0.205 0.000 2.106 414 E HA -0.204 4.146 4.350 0.000 0.000 0.192 414 E C 2.096 178.507 176.600 -0.316 0.000 0.984 414 E CA 0.748 57.023 56.400 -0.209 0.000 0.806 414 E CB 0.241 29.819 29.700 -0.203 0.000 0.750 414 E HN 0.141 nan 8.360 nan 0.000 0.458 415 Q N 0.181 119.666 119.800 -0.525 0.000 2.079 415 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 415 Q C 2.349 178.119 176.000 -0.384 0.000 0.974 415 Q CA 1.004 56.484 55.803 -0.539 0.000 0.840 415 Q CB -0.087 28.168 28.738 -0.805 0.000 0.898 415 Q HN 0.464 nan 8.270 nan 0.000 0.430 416 I N 1.232 121.542 120.570 -0.433 0.000 2.252 416 I HA -0.238 3.932 4.170 0.000 0.000 0.245 416 I C 1.676 177.645 176.117 -0.247 0.000 1.102 416 I CA 0.818 61.831 61.300 -0.478 0.000 1.385 416 I CB -0.308 37.111 38.000 -0.968 0.000 1.064 416 I HN 0.131 nan 8.210 nan 0.000 0.414 417 N N 0.570 119.216 118.700 -0.091 0.000 2.409 417 N HA -0.097 4.643 4.740 0.000 0.000 0.179 417 N C 2.015 177.510 175.510 -0.025 0.000 1.032 417 N CA 1.445 54.523 53.050 0.046 0.000 0.898 417 N CB -0.127 38.417 38.487 0.095 0.000 0.971 417 N HN 0.393 nan 8.380 nan 0.000 0.441 418 S N 0.727 116.372 115.700 -0.092 0.000 2.428 418 S HA -0.063 4.407 4.470 0.000 0.000 0.230 418 S C 0.686 175.242 174.600 -0.073 0.000 1.014 418 S CA 0.280 58.429 58.200 -0.086 0.000 0.957 418 S CB -0.086 63.040 63.200 -0.123 0.000 0.784 418 S HN 0.154 nan 8.310 nan 0.000 0.499 419 N N 1.120 119.768 118.700 -0.086 0.000 2.725 419 N HA -0.129 4.611 4.740 0.000 0.000 0.249 419 N C 0.613 176.077 175.510 -0.076 0.000 1.103 419 N CA 1.402 54.409 53.050 -0.072 0.000 0.707 419 N CB -2.115 36.350 38.487 -0.038 0.000 1.043 419 N HN 0.891 nan 8.380 nan 0.000 0.553 420 T N -3.929 110.567 114.554 -0.096 0.000 3.014 420 T HA 0.257 4.607 4.350 0.000 0.000 0.250 420 T C 0.763 175.402 174.700 -0.101 0.000 1.060 420 T CA -0.037 62.010 62.100 -0.087 0.000 1.040 420 T CB 0.704 69.522 68.868 -0.083 0.000 0.971 420 T HN 0.105 nan 8.240 nan 0.000 0.497 421 I N 3.367 123.862 120.570 -0.126 0.000 2.315 421 I HA 0.405 4.575 4.170 0.000 0.000 0.291 421 I C -2.679 173.364 176.117 -0.123 0.000 1.006 421 I CA -3.339 57.877 61.300 -0.140 0.000 1.265 421 I CB 0.804 38.698 38.000 -0.177 0.000 1.387 421 I HN -0.058 nan 8.210 nan 0.000 0.475 422 P HA 0.190 nan 4.420 nan 0.000 0.262 422 P C 0.948 178.196 177.300 -0.086 0.000 1.199 422 P CA 0.632 63.674 63.100 -0.096 0.000 0.763 422 P CB 0.578 32.217 31.700 -0.102 0.000 0.790 423 G N 2.738 111.497 108.800 -0.068 0.000 2.268 423 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 423 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 423 G C -0.053 174.821 174.900 -0.043 0.000 1.010 423 G CA -0.211 44.858 45.100 -0.051 0.000 0.618 423 G HN 0.581 nan 8.290 nan 0.000 0.516 424 L N 2.341 123.525 121.223 -0.065 0.000 2.433 424 L HA 0.642 4.982 4.340 0.000 0.000 0.284 424 L C 0.458 177.253 176.870 -0.126 0.000 1.120 424 L CA 0.163 54.960 54.840 -0.071 0.000 0.879 424 L CB -0.228 41.757 42.059 -0.122 0.000 1.232 424 L HN 0.548 nan 8.230 nan 0.000 0.454 425 K N 2.640 122.980 120.400 -0.100 0.000 2.533 425 K HA 0.471 4.791 4.320 0.000 0.000 0.272 425 K C -1.606 174.954 176.600 -0.066 0.000 0.985 425 K CA -0.952 55.265 56.287 -0.116 0.000 0.876 425 K CB 0.649 33.134 32.500 -0.025 0.000 1.452 425 K HN 0.244 nan 8.250 nan 0.000 0.439 426 W N 1.953 123.301 121.300 0.080 0.000 2.287 426 W HA 0.302 4.962 4.660 0.000 0.000 0.313 426 W C 0.850 177.417 176.519 0.078 0.000 1.267 426 W CA -0.700 56.712 57.345 0.113 0.000 1.201 426 W CB 0.769 30.263 29.460 0.056 0.000 1.196 426 W HN 0.425 nan 8.180 nan 0.000 0.536 427 L N 2.329 123.762 121.223 0.351 0.000 2.249 427 L HA 0.064 4.404 4.340 0.000 0.000 0.207 427 L C 0.827 177.805 176.870 0.181 0.000 1.090 427 L CA 0.716 55.671 54.840 0.192 0.000 0.802 427 L CB -0.195 41.946 42.059 0.137 0.000 0.947 427 L HN 0.436 nan 8.230 nan 0.000 0.453 428 N N 0.027 118.869 118.700 0.236 0.000 2.653 428 N HA 0.063 4.803 4.740 0.000 0.000 0.261 428 N C 0.289 175.846 175.510 0.078 0.000 1.216 428 N CA -0.104 53.023 53.050 0.128 0.000 0.784 428 N CB 1.147 39.692 38.487 0.097 0.000 1.327 428 N HN -0.069 nan 8.380 nan 0.000 0.539 429 K N 1.280 121.638 120.400 -0.069 0.000 2.103 429 K HA -0.197 4.123 4.320 0.000 0.000 0.207 429 K C 1.276 177.605 176.600 -0.453 0.000 1.048 429 K CA 1.648 57.614 56.287 -0.536 0.000 0.930 429 K CB 0.266 32.401 32.500 -0.609 0.000 0.716 429 K HN 0.439 nan 8.250 nan 0.000 0.444 430 E N 1.250 121.317 120.200 -0.222 0.000 2.038 430 E HA -0.180 4.170 4.350 0.000 0.000 0.195 430 E C 0.913 177.443 176.600 -0.117 0.000 1.000 430 E CA 1.838 58.144 56.400 -0.157 0.000 0.803 430 E CB 0.072 29.720 29.700 -0.087 0.000 0.750 430 E HN 0.226 nan 8.360 nan 0.000 0.448 431 K N 0.191 120.558 120.400 -0.055 0.000 2.437 431 K HA 0.141 4.461 4.320 0.000 0.000 0.198 431 K C -0.348 176.289 176.600 0.062 0.000 1.024 431 K CA 0.133 56.423 56.287 0.005 0.000 1.148 431 K CB 0.207 32.727 32.500 0.033 0.000 0.860 431 K HN 0.046 nan 8.250 nan 0.000 0.515 432 K N 1.024 121.428 120.400 0.007 0.000 3.077 432 K HA -0.193 4.127 4.320 0.000 0.000 0.264 432 K C -0.651 176.325 176.600 0.628 0.000 1.008 432 K CA 0.563 56.968 56.287 0.197 0.000 0.740 432 K CB -1.618 30.982 32.500 0.167 0.000 1.273 432 K HN 0.297 nan 8.250 nan 0.000 0.477 433 I N 1.627 122.520 120.570 0.540 0.000 2.359 433 I HA 0.451 4.621 4.170 0.000 0.000 0.294 433 I C 0.365 176.863 176.117 0.635 0.000 0.987 433 I CA -0.932 60.648 61.300 0.467 0.000 1.225 433 I CB 0.564 38.704 38.000 0.233 0.000 1.366 433 I HN 0.042 nan 8.210 nan 0.000 0.466 434 F N 3.665 123.762 119.950 0.245 0.000 2.726 434 F HA 0.727 5.254 4.527 0.000 0.000 0.324 434 F C -1.039 174.825 175.800 0.107 0.000 1.140 434 F CA -1.177 56.873 58.000 0.083 0.000 0.964 434 F CB 1.142 39.962 39.000 -0.300 0.000 1.399 434 F HN 0.472 nan 8.300 nan 0.000 0.491 435 Q N 0.946 120.820 119.800 0.122 0.000 2.397 435 Q HA 0.773 5.113 4.340 0.000 0.000 0.275 435 Q C -1.949 174.192 176.000 0.235 0.000 1.090 435 Q CA -0.860 55.008 55.803 0.108 0.000 0.809 435 Q CB 3.025 31.801 28.738 0.064 0.000 1.362 435 Q HN 0.790 nan 8.270 nan 0.000 0.431 436 I N 2.449 123.222 120.570 0.339 0.000 2.418 436 I HA 0.388 4.558 4.170 0.000 0.000 0.287 436 I C -2.351 174.057 176.117 0.485 0.000 1.008 436 I CA -2.773 58.778 61.300 0.419 0.000 1.104 436 I CB 2.134 40.512 38.000 0.629 0.000 1.264 436 I HN 0.489 nan 8.210 nan 0.000 0.438 437 P HA -0.100 nan 4.420 nan 0.000 0.264 437 P C -0.575 177.021 177.300 0.492 0.000 1.193 437 P CA 0.196 63.488 63.100 0.320 0.000 0.763 437 P CB 0.317 32.075 31.700 0.098 0.000 0.810 438 W N 5.658 127.123 121.300 0.275 0.000 1.340 438 W HA 0.311 4.971 4.660 0.000 0.000 0.301 438 W C -0.854 175.816 176.519 0.251 0.000 0.834 438 W CA -0.497 57.027 57.345 0.297 0.000 2.473 438 W CB 0.402 29.998 29.460 0.227 0.000 1.837 438 W HN 0.301 nan 8.180 nan 0.000 0.528 439 M N 2.114 121.896 119.600 0.304 0.000 2.217 439 M HA 0.068 4.548 4.480 0.000 0.000 0.352 439 M C 0.639 177.096 176.300 0.262 0.000 1.376 439 M CA 0.369 55.850 55.300 0.301 0.000 1.107 439 M CB 0.447 33.231 32.600 0.306 0.000 1.723 439 M HN -0.006 nan 8.290 nan 0.000 0.461 440 H N 4.130 123.268 119.070 0.113 0.000 3.070 440 H HA 0.027 4.583 4.556 0.000 0.000 0.313 440 H C 0.550 175.761 175.328 -0.195 0.000 0.997 440 H CA 0.964 56.995 56.048 -0.029 0.000 1.438 440 H CB 1.000 30.764 29.762 0.002 0.000 1.455 440 H HN 0.921 nan 8.280 nan 0.000 0.575 441 A N 4.465 126.919 122.820 -0.610 0.000 2.178 441 A HA -0.051 4.269 4.320 0.000 0.000 0.218 441 A C 2.104 179.342 177.584 -0.576 0.000 1.157 441 A CA 1.313 52.573 52.037 -1.295 0.000 0.689 441 A CB -0.197 17.925 19.000 -1.463 0.000 0.787 441 A HN 0.740 nan 8.150 nan 0.000 0.465 442 A N -0.868 121.968 122.820 0.026 0.000 2.267 442 A HA 0.265 4.585 4.320 0.000 0.000 0.213 442 A C 1.233 178.865 177.584 0.079 0.000 1.192 442 A CA 0.005 52.081 52.037 0.066 0.000 0.851 442 A CB -0.142 18.930 19.000 0.120 0.000 0.881 442 A HN 0.478 nan 8.150 nan 0.000 0.494 443 R N 0.523 121.102 120.500 0.133 0.000 2.390 443 R HA 0.187 4.527 4.340 0.000 0.000 0.291 443 R C -0.211 176.208 176.300 0.199 0.000 1.070 443 R CA -0.505 55.674 56.100 0.131 0.000 1.014 443 R CB 0.138 30.518 30.300 0.134 0.000 1.007 443 R HN 0.450 nan 8.270 nan 0.000 0.466 444 H N 2.796 121.924 119.070 0.097 0.000 3.070 444 H HA 0.124 4.680 4.556 0.000 0.000 0.313 444 H C 0.938 176.340 175.328 0.124 0.000 0.997 444 H CA 1.742 57.852 56.048 0.103 0.000 1.438 444 H CB 0.576 30.376 29.762 0.063 0.000 1.455 444 H HN 0.871 nan 8.280 nan 0.000 0.575 445 G N 3.240 111.853 108.800 -0.312 0.000 2.231 445 G HA2 -0.259 3.701 3.960 0.000 0.000 0.206 445 G HA3 -0.259 3.701 3.960 0.000 0.000 0.206 445 G C 0.072 174.962 174.900 -0.016 0.000 0.996 445 G CA -0.161 44.773 45.100 -0.277 0.000 0.645 445 G HN 0.739 nan 8.290 nan 0.000 0.498 446 W N 2.324 123.590 121.300 -0.056 0.000 2.266 446 W HA 0.568 5.228 4.660 0.000 0.000 0.317 446 W C -0.232 176.279 176.519 -0.014 0.000 1.310 446 W CA 0.416 57.752 57.345 -0.015 0.000 1.207 446 W CB 0.865 30.336 29.460 0.019 0.000 1.199 446 W HN 0.217 nan 8.180 nan 0.000 0.544 447 D N 4.538 124.394 120.400 -0.906 0.000 2.879 447 D HA 0.083 4.723 4.640 0.000 0.000 0.236 447 D C 0.212 175.703 176.300 -1.347 0.000 1.171 447 D CA -0.692 52.777 54.000 -0.886 0.000 0.868 447 D CB 2.203 42.763 40.800 -0.401 0.000 1.598 447 D HN 0.250 nan 8.370 nan 0.000 0.497 448 V N 3.497 122.702 119.914 -1.181 0.000 2.332 448 V HA -0.177 3.943 4.120 0.000 0.000 0.248 448 V C 1.602 177.491 176.094 -0.342 0.000 1.055 448 V CA 1.980 63.876 62.300 -0.674 0.000 1.038 448 V CB -0.336 31.385 31.823 -0.170 0.000 0.651 448 V HN 0.614 nan 8.190 nan 0.000 0.450 449 E N -0.128 119.908 120.200 -0.274 0.000 2.150 449 E HA -0.227 4.123 4.350 0.000 0.000 0.193 449 E C 2.128 178.603 176.600 -0.209 0.000 0.985 449 E CA 1.593 57.888 56.400 -0.176 0.000 0.814 449 E CB -0.221 29.402 29.700 -0.128 0.000 0.752 449 E HN 0.694 nan 8.360 nan 0.000 0.466 450 K N 0.311 120.540 120.400 -0.286 0.000 2.166 450 K HA -0.055 4.265 4.320 0.000 0.000 0.201 450 K C 1.100 177.536 176.600 -0.273 0.000 1.052 450 K CA 1.071 57.207 56.287 -0.251 0.000 0.969 450 K CB 0.400 32.759 32.500 -0.236 0.000 0.761 450 K HN -0.062 nan 8.250 nan 0.000 0.459 451 D N -0.734 119.433 120.400 -0.389 0.000 2.423 451 D HA 0.068 4.709 4.640 0.000 0.000 0.212 451 D C 0.778 176.924 176.300 -0.257 0.000 1.060 451 D CA 0.381 54.206 54.000 -0.291 0.000 0.872 451 D CB 0.930 41.573 40.800 -0.262 0.000 1.012 451 D HN 0.224 nan 8.370 nan 0.000 0.503 452 A N 1.839 124.547 122.820 -0.187 0.000 2.465 452 A HA 0.180 4.500 4.320 0.000 0.000 0.255 452 A C -0.916 176.613 177.584 -0.090 0.000 1.274 452 A CA -0.343 51.689 52.037 -0.008 0.000 0.920 452 A CB 0.007 19.268 19.000 0.436 0.000 1.033 452 A HN 0.034 nan 8.150 nan 0.000 0.516 453 P HA -0.147 nan 4.420 nan 0.000 0.217 453 P C 1.615 178.814 177.300 -0.167 0.000 1.151 453 P CA 0.714 63.722 63.100 -0.154 0.000 0.828 453 P CB 0.092 31.701 31.700 -0.150 0.000 0.788 454 L N -0.650 120.378 121.223 -0.325 0.000 2.027 454 L HA -0.085 4.255 4.340 0.000 0.000 0.206 454 L C 2.391 179.242 176.870 -0.032 0.000 1.074 454 L CA 1.939 56.640 54.840 -0.232 0.000 0.745 454 L CB -1.564 40.225 42.059 -0.450 0.000 0.898 454 L HN -0.249 nan 8.230 nan 0.000 0.433 455 F N 0.018 119.889 119.950 -0.131 0.000 2.171 455 F HA -0.109 4.418 4.527 0.000 0.000 0.300 455 F C 2.781 178.608 175.800 0.045 0.000 1.090 455 F CA 1.390 59.377 58.000 -0.022 0.000 1.293 455 F CB -1.232 37.787 39.000 0.031 0.000 1.013 455 F HN 0.152 nan 8.300 nan 0.000 0.486 456 R N 0.658 121.149 120.500 -0.014 0.000 2.075 456 R HA -0.138 4.202 4.340 0.000 0.000 0.232 456 R C 1.847 177.972 176.300 -0.290 0.000 1.126 456 R CA 1.423 57.139 56.100 -0.640 0.000 0.963 456 R CB -0.287 29.600 30.300 -0.688 0.000 0.858 456 R HN 0.183 nan 8.270 nan 0.000 0.435 457 N N 0.344 119.063 118.700 0.032 0.000 2.223 457 N HA -0.225 4.515 4.740 0.000 0.000 0.185 457 N C 1.288 176.999 175.510 0.336 0.000 1.016 457 N CA 1.197 54.392 53.050 0.240 0.000 0.863 457 N CB -0.530 38.199 38.487 0.403 0.000 0.983 457 N HN 0.447 nan 8.380 nan 0.000 0.429 458 W N 1.657 123.035 121.300 0.130 0.000 2.381 458 W HA -0.069 4.591 4.660 0.000 0.000 0.301 458 W C 1.847 178.287 176.519 -0.132 0.000 1.205 458 W CA 1.342 58.555 57.345 -0.220 0.000 1.285 458 W CB -0.014 29.472 29.460 0.044 0.000 1.133 458 W HN 0.068 nan 8.180 nan 0.000 0.521 459 A N 0.847 123.563 122.820 -0.173 0.000 1.930 459 A HA -0.157 4.163 4.320 0.000 0.000 0.217 459 A C 1.946 179.384 177.584 -0.244 0.000 1.175 459 A CA 1.683 53.556 52.037 -0.273 0.000 0.627 459 A CB -0.962 17.828 19.000 -0.351 0.000 0.815 459 A HN 0.346 nan 8.150 nan 0.000 0.443 460 I N -1.530 118.930 120.570 -0.184 0.000 2.286 460 I HA -0.216 3.954 4.170 0.000 0.000 0.245 460 I C 2.442 178.468 176.117 -0.152 0.000 1.104 460 I CA 1.665 62.890 61.300 -0.125 0.000 1.397 460 I CB -0.436 37.528 38.000 -0.060 0.000 1.072 460 I HN 0.536 nan 8.210 nan 0.000 0.417 461 H N 0.946 119.852 119.070 -0.273 0.000 2.456 461 H HA -0.142 4.414 4.556 0.000 0.000 0.296 461 H C 2.003 177.043 175.328 -0.480 0.000 1.079 461 H CA 1.960 57.804 56.048 -0.340 0.000 1.322 461 H CB 0.113 29.594 29.762 -0.467 0.000 1.388 461 H HN 0.346 nan 8.280 nan 0.000 0.538 462 T N -3.964 110.244 114.554 -0.577 0.000 3.105 462 T HA 0.268 4.618 4.350 0.000 0.000 0.253 462 T C 1.543 176.041 174.700 -0.337 0.000 1.047 462 T CA 0.244 62.007 62.100 -0.562 0.000 0.944 462 T CB 0.068 68.477 68.868 -0.765 0.000 1.016 462 T HN 0.513 nan 8.240 nan 0.000 0.544 463 G N 2.087 110.728 108.800 -0.266 0.000 2.153 463 G HA2 -0.278 3.682 3.960 0.000 0.000 0.252 463 G HA3 -0.278 3.682 3.960 0.000 0.000 0.252 463 G C 0.964 175.802 174.900 -0.104 0.000 0.994 463 G CA 0.372 45.372 45.100 -0.168 0.000 0.698 463 G HN 0.466 nan 8.290 nan 0.000 0.521 464 K N -0.319 120.024 120.400 -0.094 0.000 2.262 464 K HA 0.075 4.395 4.320 0.000 0.000 0.200 464 K C 0.727 177.411 176.600 0.141 0.000 1.049 464 K CA 0.809 57.104 56.287 0.013 0.000 0.979 464 K CB 0.207 32.718 32.500 0.019 0.000 0.773 464 K HN 0.684 nan 8.250 nan 0.000 0.474 465 H N 0.729 119.784 119.070 -0.025 0.000 2.529 465 H HA 0.294 4.850 4.556 0.000 0.000 0.348 465 H C -1.170 174.151 175.328 -0.012 0.000 1.079 465 H CA -0.511 55.561 56.048 0.041 0.000 1.198 465 H CB 0.993 30.729 29.762 -0.044 0.000 1.521 465 H HN -0.157 nan 8.280 nan 0.000 0.514 466 Q N 6.143 125.647 119.800 -0.493 0.000 2.454 466 Q HA 0.289 4.629 4.340 0.000 0.000 0.255 466 Q C -2.588 173.103 176.000 -0.516 0.000 1.034 466 Q CA -2.187 53.376 55.803 -0.401 0.000 0.736 466 Q CB 1.895 30.534 28.738 -0.165 0.000 1.210 466 Q HN 0.533 nan 8.270 nan 0.000 0.500 467 P HA -0.119 nan 4.420 nan 0.000 0.260 467 P C 0.876 178.118 177.300 -0.097 0.000 1.172 467 P CA 1.413 64.371 63.100 -0.237 0.000 0.760 467 P CB 0.520 32.149 31.700 -0.117 0.000 0.773 468 G N 3.065 111.858 108.800 -0.012 0.000 2.284 468 G HA2 -0.281 3.679 3.960 0.000 0.000 0.247 468 G HA3 -0.281 3.679 3.960 0.000 0.000 0.247 468 G C 0.772 175.678 174.900 0.009 0.000 1.012 468 G CA 0.145 45.250 45.100 0.009 0.000 0.618 468 G HN 0.462 nan 8.290 nan 0.000 0.521 469 I N 0.739 121.301 120.570 -0.012 0.000 3.300 469 I HA 0.266 4.436 4.170 0.000 0.000 0.279 469 I C 0.306 176.448 176.117 0.042 0.000 1.172 469 I CA 0.351 61.653 61.300 0.002 0.000 1.431 469 I CB -0.446 37.540 38.000 -0.024 0.000 1.240 469 I HN 0.028 nan 8.210 nan 0.000 0.453 470 D N 2.103 122.544 120.400 0.068 0.000 2.193 470 D HA 0.170 4.810 4.640 0.000 0.000 0.249 470 D C 0.139 176.609 176.300 0.284 0.000 1.034 470 D CA -0.260 53.851 54.000 0.186 0.000 0.902 470 D CB 1.889 42.868 40.800 0.298 0.000 1.182 470 D HN -0.077 nan 8.370 nan 0.000 0.436 471 K N 2.115 122.634 120.400 0.199 0.000 2.322 471 K HA 0.232 4.552 4.320 0.000 0.000 0.283 471 K C -2.401 174.285 176.600 0.143 0.000 1.042 471 K CA -1.297 55.078 56.287 0.146 0.000 0.958 471 K CB 0.403 32.941 32.500 0.062 0.000 0.984 471 K HN 0.017 nan 8.250 nan 0.000 0.473 472 P HA -0.055 nan 4.420 nan 0.000 0.261 472 P C -1.090 175.917 177.300 -0.489 0.000 1.183 472 P CA 0.366 63.400 63.100 -0.111 0.000 0.761 472 P CB 0.415 32.116 31.700 0.003 0.000 0.785 473 D N 4.593 124.354 120.400 -1.065 0.000 2.607 473 D HA 0.207 4.847 4.640 0.000 0.000 0.318 473 D C -1.834 173.500 176.300 -1.608 0.000 1.212 473 D CA -2.250 51.171 54.000 -0.964 0.000 0.861 473 D CB 0.373 40.879 40.800 -0.492 0.000 1.064 473 D HN 0.052 nan 8.370 nan 0.000 0.500 474 P HA -0.148 nan 4.420 nan 0.000 0.217 474 P C 1.172 178.281 177.300 -0.317 0.000 1.148 474 P CA 1.193 63.896 63.100 -0.662 0.000 0.828 474 P CB 0.479 32.105 31.700 -0.124 0.000 0.783 475 K N -1.084 119.099 120.400 -0.362 0.000 2.002 475 K HA -0.082 4.238 4.320 0.000 0.000 0.209 475 K C 2.078 178.572 176.600 -0.177 0.000 1.048 475 K CA 1.878 58.009 56.287 -0.260 0.000 0.930 475 K CB -0.894 31.461 32.500 -0.242 0.000 0.714 475 K HN 0.105 nan 8.250 nan 0.000 0.438 476 T N 0.127 114.572 114.554 -0.182 0.000 2.777 476 T HA -0.131 4.219 4.350 0.000 0.000 0.266 476 T C 1.340 176.124 174.700 0.140 0.000 1.040 476 T CA 1.050 63.130 62.100 -0.034 0.000 1.141 476 T CB -0.189 68.668 68.868 -0.019 0.000 0.868 476 T HN 0.288 nan 8.240 nan 0.000 0.444 477 W N 2.068 123.384 121.300 0.027 0.000 2.338 477 W HA 0.006 4.667 4.660 0.000 0.000 0.304 477 W C 2.372 178.915 176.519 0.041 0.000 1.212 477 W CA 0.416 57.824 57.345 0.105 0.000 1.264 477 W CB -1.020 28.529 29.460 0.147 0.000 1.142 477 W HN 0.282 nan 8.180 nan 0.000 0.512 478 K N 0.204 120.620 120.400 0.025 0.000 2.031 478 K HA -0.051 4.269 4.320 0.000 0.000 0.205 478 K C 2.269 178.736 176.600 -0.222 0.000 1.049 478 K CA 1.700 57.655 56.287 -0.552 0.000 0.939 478 K CB -0.356 31.731 32.500 -0.688 0.000 0.717 478 K HN -0.075 nan 8.250 nan 0.000 0.438 479 A N 1.317 124.098 122.820 -0.065 0.000 1.902 479 A HA -0.187 4.133 4.320 0.000 0.000 0.217 479 A C 1.816 179.470 177.584 0.117 0.000 1.181 479 A CA 1.903 53.959 52.037 0.033 0.000 0.623 479 A CB -0.745 18.263 19.000 0.014 0.000 0.818 479 A HN 0.383 nan 8.150 nan 0.000 0.443 480 N N -1.140 117.662 118.700 0.170 0.000 2.120 480 N HA -0.116 4.624 4.740 0.000 0.000 0.188 480 N C 1.351 177.037 175.510 0.294 0.000 1.024 480 N CA 1.518 54.711 53.050 0.239 0.000 0.852 480 N CB -0.485 38.183 38.487 0.302 0.000 1.003 480 N HN 0.518 nan 8.380 nan 0.000 0.424 481 F N 1.655 121.708 119.950 0.171 0.000 2.102 481 F HA -0.111 4.416 4.527 0.000 0.000 0.298 481 F C 2.533 178.369 175.800 0.060 0.000 1.105 481 F CA 1.411 59.466 58.000 0.092 0.000 1.239 481 F CB -0.174 38.888 39.000 0.104 0.000 0.991 481 F HN -0.069 nan 8.300 nan 0.000 0.474 482 R N -0.291 120.416 120.500 0.345 0.000 2.083 482 R HA -0.200 4.140 4.340 0.000 0.000 0.237 482 R C 2.303 178.668 176.300 0.108 0.000 1.137 482 R CA 2.185 58.482 56.100 0.327 0.000 0.951 482 R CB -1.127 29.432 30.300 0.432 0.000 0.851 482 R HN 0.451 nan 8.270 nan 0.000 0.434 483 C N 0.318 119.674 119.300 0.092 0.000 2.425 483 C HA 0.000 4.460 4.460 0.000 0.000 0.277 483 C C 2.934 177.925 174.990 0.000 0.000 1.280 483 C CA 0.727 59.777 59.018 0.053 0.000 1.744 483 C CB -0.978 26.803 27.740 0.070 0.000 1.989 483 C HN 0.726 nan 8.230 nan 0.000 0.491 484 A N 0.039 122.833 122.820 -0.044 0.000 1.902 484 A HA -0.148 4.172 4.320 0.000 0.000 0.217 484 A C 2.194 179.637 177.584 -0.236 0.000 1.181 484 A CA 1.622 53.583 52.037 -0.126 0.000 0.623 484 A CB -0.468 18.414 19.000 -0.196 0.000 0.818 484 A HN 0.474 nan 8.150 nan 0.000 0.443 485 M N 0.226 119.625 119.600 -0.334 0.000 2.117 485 M HA -0.122 4.358 4.480 0.000 0.000 0.262 485 M C 1.682 177.920 176.300 -0.103 0.000 1.065 485 M CA 1.252 56.364 55.300 -0.313 0.000 1.114 485 M CB -1.609 30.770 32.600 -0.368 0.000 1.361 485 M HN 0.409 nan 8.290 nan 0.000 0.408 486 N N 0.828 119.508 118.700 -0.034 0.000 2.104 486 N HA -0.127 4.613 4.740 0.000 0.000 0.190 486 N C 1.799 177.308 175.510 -0.001 0.000 1.024 486 N CA 1.976 55.032 53.050 0.011 0.000 0.853 486 N CB -0.582 37.917 38.487 0.021 0.000 1.008 486 N HN 0.475 nan 8.380 nan 0.000 0.424 487 S N 0.406 116.096 115.700 -0.017 0.000 2.453 487 S HA 0.031 4.501 4.470 0.000 0.000 0.231 487 S C 0.957 175.550 174.600 -0.012 0.000 1.005 487 S CA -0.052 58.143 58.200 -0.008 0.000 0.949 487 S CB -0.491 62.708 63.200 -0.001 0.000 0.774 487 S HN 0.179 nan 8.310 nan 0.000 0.510 488 L N 3.191 124.393 121.223 -0.036 0.000 2.559 488 L HA 0.134 4.474 4.340 0.000 0.000 0.274 488 L C -0.854 176.017 176.870 0.003 0.000 1.205 488 L CA -1.123 53.701 54.840 -0.028 0.000 0.907 488 L CB 0.222 42.244 42.059 -0.062 0.000 1.153 488 L HN 0.193 nan 8.230 nan 0.000 0.490 489 P HA -0.083 nan 4.420 nan 0.000 0.227 489 P C 0.361 177.680 177.300 0.031 0.000 1.161 489 P CA 0.689 63.802 63.100 0.021 0.000 0.788 489 P CB 0.201 31.913 31.700 0.020 0.000 0.822 490 D N -0.384 120.037 120.400 0.035 0.000 2.368 490 D HA 0.119 4.759 4.640 0.000 0.000 0.218 490 D C 0.415 176.762 176.300 0.079 0.000 1.112 490 D CA -0.307 53.724 54.000 0.052 0.000 0.834 490 D CB -0.321 40.508 40.800 0.049 0.000 0.953 490 D HN 0.235 nan 8.370 nan 0.000 0.505 491 I N 1.368 121.986 120.570 0.079 0.000 2.500 491 I HA 0.218 4.388 4.170 0.000 0.000 0.286 491 I C -0.683 175.523 176.117 0.149 0.000 1.063 491 I CA -0.866 60.514 61.300 0.133 0.000 1.062 491 I CB 1.940 40.009 38.000 0.114 0.000 1.223 491 I HN -0.047 nan 8.210 nan 0.000 0.435 492 E N 5.448 125.747 120.200 0.165 0.000 2.195 492 E HA 0.467 4.817 4.350 0.000 0.000 0.271 492 E C -0.958 175.707 176.600 0.109 0.000 0.923 492 E CA -0.878 55.595 56.400 0.120 0.000 0.790 492 E CB 2.588 32.322 29.700 0.056 0.000 1.155 492 E HN 0.509 nan 8.360 nan 0.000 0.402 493 E N 2.325 122.502 120.200 -0.038 0.000 2.259 493 E HA 0.166 4.516 4.350 0.000 0.000 0.281 493 E C -0.813 175.613 176.600 -0.290 0.000 1.027 493 E CA -0.771 55.379 56.400 -0.417 0.000 0.838 493 E CB 1.331 30.631 29.700 -0.666 0.000 1.066 493 E HN 0.428 nan 8.360 nan 0.000 0.401 494 V N 6.803 126.533 119.914 -0.308 0.000 2.222 494 V HA 0.056 4.176 4.120 0.000 0.000 0.253 494 V C 1.139 177.100 176.094 -0.222 0.000 1.210 494 V CA -0.054 62.133 62.300 -0.188 0.000 1.079 494 V CB 0.168 31.917 31.823 -0.122 0.000 1.265 494 V HN 0.756 nan 8.190 nan 0.000 0.494 495 K N 1.978 122.252 120.400 -0.210 0.000 2.360 495 K HA -0.177 4.143 4.320 0.000 0.000 0.201 495 K C 1.671 178.177 176.600 -0.158 0.000 1.046 495 K CA 1.653 57.817 56.287 -0.205 0.000 0.940 495 K CB 0.066 32.467 32.500 -0.166 0.000 0.748 495 K HN 0.856 nan 8.250 nan 0.000 0.465 496 D N -0.193 120.138 120.400 -0.116 0.000 2.249 496 D HA -0.134 4.507 4.640 0.000 0.000 0.205 496 D C 1.547 177.803 176.300 -0.072 0.000 0.962 496 D CA 0.593 54.543 54.000 -0.083 0.000 0.860 496 D CB 0.013 40.780 40.800 -0.054 0.000 0.955 496 D HN 0.176 nan 8.370 nan 0.000 0.505 497 R N 0.596 121.052 120.500 -0.073 0.000 2.237 497 R HA 0.163 4.503 4.340 0.000 0.000 0.195 497 R C 0.790 177.055 176.300 -0.058 0.000 0.956 497 R CA -0.068 56.023 56.100 -0.015 0.000 1.029 497 R CB 0.426 30.745 30.300 0.031 0.000 0.972 497 R HN -0.039 nan 8.270 nan 0.000 0.493 498 S N 1.012 116.593 115.700 -0.199 0.000 2.579 498 S HA 0.201 4.671 4.470 0.000 0.000 0.275 498 S C 0.215 174.520 174.600 -0.493 0.000 1.345 498 S CA 0.193 58.153 58.200 -0.400 0.000 1.031 498 S CB 0.911 63.873 63.200 -0.397 0.000 0.892 498 S HN 0.111 nan 8.310 nan 0.000 0.529 499 I N 2.627 122.730 120.570 -0.778 0.000 2.787 499 I HA 0.111 4.281 4.170 0.000 0.000 0.275 499 I C 0.857 176.727 176.117 -0.412 0.000 1.371 499 I CA -0.169 60.805 61.300 -0.543 0.000 0.949 499 I CB 0.949 38.614 38.000 -0.559 0.000 1.407 499 I HN 0.784 nan 8.210 nan 0.000 0.557 500 K N 3.047 123.301 120.400 -0.244 0.000 2.616 500 K HA -0.004 4.316 4.320 0.000 0.000 0.192 500 K C 0.326 176.995 176.600 0.113 0.000 1.031 500 K CA 0.476 56.741 56.287 -0.037 0.000 1.004 500 K CB 0.152 32.600 32.500 -0.087 0.000 0.810 500 K HN 0.571 nan 8.250 nan 0.000 0.497 501 K N -0.665 119.757 120.400 0.038 0.000 2.444 501 K HA 0.645 4.965 4.320 0.000 0.000 0.252 501 K C -0.178 176.460 176.600 0.063 0.000 0.993 501 K CA -0.703 55.630 56.287 0.078 0.000 0.847 501 K CB 2.035 34.562 32.500 0.044 0.000 1.340 501 K HN 0.056 nan 8.250 nan 0.000 0.446 502 G N 1.016 109.861 108.800 0.075 0.000 2.660 502 G HA2 -0.276 3.684 3.960 0.000 0.000 0.247 502 G HA3 -0.276 3.684 3.960 0.000 0.000 0.247 502 G C -0.138 174.826 174.900 0.107 0.000 1.328 502 G CA 0.017 45.160 45.100 0.073 0.000 0.884 502 G HN 0.823 nan 8.290 nan 0.000 0.531 503 N N 0.174 118.933 118.700 0.099 0.000 2.062 503 N HA -0.103 4.637 4.740 0.000 0.000 0.191 503 N C 0.844 176.438 175.510 0.140 0.000 1.042 503 N CA 1.329 54.443 53.050 0.106 0.000 0.845 503 N CB -0.177 38.358 38.487 0.080 0.000 1.024 503 N HN 0.509 nan 8.380 nan 0.000 0.424 504 N N 1.507 120.302 118.700 0.158 0.000 3.254 504 N HA 0.114 4.854 4.740 0.000 0.000 0.308 504 N C -0.911 174.813 175.510 0.358 0.000 1.281 504 N CA -0.003 53.191 53.050 0.240 0.000 1.212 504 N CB 0.435 39.060 38.487 0.230 0.000 1.478 504 N HN 0.230 nan 8.380 nan 0.000 0.548 505 A N 1.524 124.522 122.820 0.297 0.000 2.328 505 A HA 0.662 4.982 4.320 0.000 0.000 0.284 505 A C -0.270 177.567 177.584 0.422 0.000 1.160 505 A CA -0.293 51.895 52.037 0.251 0.000 0.818 505 A CB -0.013 19.136 19.000 0.248 0.000 1.087 505 A HN 0.429 nan 8.150 nan 0.000 0.504 506 F N -0.405 119.664 119.950 0.200 0.000 2.741 506 F HA 0.750 5.277 4.527 0.000 0.000 0.311 506 F C -0.816 175.031 175.800 0.079 0.000 1.149 506 F CA -1.185 56.939 58.000 0.207 0.000 0.930 506 F CB 1.361 40.437 39.000 0.126 0.000 1.312 506 F HN 0.462 nan 8.300 nan 0.000 0.450 507 R N 1.567 122.187 120.500 0.200 0.000 2.513 507 R HA 0.694 5.034 4.340 0.000 0.000 0.301 507 R C -1.734 174.526 176.300 -0.067 0.000 0.968 507 R CA -1.115 54.884 56.100 -0.167 0.000 0.872 507 R CB 2.546 32.576 30.300 -0.450 0.000 1.177 507 R HN 0.613 nan 8.270 nan 0.000 0.444 508 V N 4.665 124.453 119.914 -0.209 0.000 2.432 508 V HA 0.345 4.465 4.120 0.000 0.000 0.275 508 V C -0.625 175.174 176.094 -0.492 0.000 1.043 508 V CA -0.286 61.897 62.300 -0.195 0.000 0.925 508 V CB 0.596 32.393 31.823 -0.043 0.000 0.985 508 V HN 0.599 nan 8.190 nan 0.000 0.466 509 Y N 3.255 123.213 120.300 -0.569 0.000 2.659 509 Y HA 0.758 5.308 4.550 0.000 0.000 0.333 509 Y C 0.281 175.973 175.900 -0.346 0.000 1.064 509 Y CA -1.051 56.725 58.100 -0.541 0.000 1.141 509 Y CB 1.792 39.793 38.460 -0.765 0.000 1.316 509 Y HN 0.447 nan 8.280 nan 0.000 0.509 510 R N 1.566 122.150 120.500 0.140 0.000 2.548 510 R HA 0.517 4.857 4.340 0.000 0.000 0.280 510 R C -1.857 174.630 176.300 0.312 0.000 1.061 510 R CA -0.589 55.659 56.100 0.247 0.000 0.915 510 R CB 1.363 31.745 30.300 0.138 0.000 1.210 510 R HN 0.780 nan 8.270 nan 0.000 0.442 511 M N 5.345 125.171 119.600 0.377 0.000 2.188 511 M HA 0.345 4.825 4.480 0.000 0.000 0.357 511 M C -0.447 175.954 176.300 0.168 0.000 1.204 511 M CA -0.441 55.025 55.300 0.276 0.000 1.095 511 M CB 1.286 34.063 32.600 0.295 0.000 1.604 511 M HN 0.343 nan 8.290 nan 0.000 0.464 512 L N 3.944 125.240 121.223 0.122 0.000 2.352 512 L HA 0.616 4.956 4.340 0.000 0.000 0.269 512 L C -1.746 175.162 176.870 0.063 0.000 1.034 512 L CA -1.944 52.944 54.840 0.081 0.000 0.806 512 L CB 0.668 42.767 42.059 0.067 0.000 1.244 512 L HN 0.496 nan 8.230 nan 0.000 0.447 513 P HA 0.000 nan 4.420 nan 0.000 0.216 513 P CA 0.000 63.123 63.100 0.038 0.000 0.800 513 P CB 0.000 31.716 31.700 0.027 0.000 0.726