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 2p32_1_B DATA FIRST_RESID 533 DATA SEQUENCE GLVPRGSHMG LESYAFNLKQ TIEDEKLKDK ISPEDKKKIE DKCDEILKWL DATA SEQUENCE DSNQTAEKEE FEHQQKDLEG LANPIISKLY QS 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 533 G HA2 0.000 nan 3.960 nan 0.000 0.244 533 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 533 G C 0.000 174.899 174.900 -0.001 0.000 0.946 533 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 534 L N 1.033 122.255 121.223 -0.001 0.000 2.706 534 L HA -0.177 4.163 4.340 0.000 0.000 0.666 534 L C 0.576 177.407 176.870 -0.065 0.000 1.021 534 L CA -0.510 54.316 54.840 -0.023 0.000 1.360 534 L CB -0.773 41.273 42.059 -0.021 0.000 1.957 534 L HN 0.544 nan 8.230 nan 0.000 0.920 535 V N 5.571 125.416 119.914 -0.114 0.000 2.872 535 V HA 0.217 4.337 4.120 0.000 0.000 0.307 535 V C -1.144 174.857 176.094 -0.154 0.000 1.072 535 V CA -0.193 61.977 62.300 -0.217 0.000 1.148 535 V CB 1.156 32.702 31.823 -0.461 0.000 0.954 535 V HN 0.577 nan 8.190 nan 0.000 0.490 536 P HA 0.385 nan 4.420 nan 0.000 0.288 536 P C 0.294 177.562 177.300 -0.053 0.000 1.297 536 P CA -0.891 62.161 63.100 -0.079 0.000 0.864 536 P CB 1.370 33.037 31.700 -0.055 0.000 1.237 537 R N 0.345 120.835 120.500 -0.017 0.000 2.080 537 R HA -0.117 4.223 4.340 0.000 0.000 0.236 537 R C 2.298 178.646 176.300 0.080 0.000 1.137 537 R CA 2.523 58.648 56.100 0.041 0.000 0.943 537 R CB -1.611 28.707 30.300 0.030 0.000 0.846 537 R HN 0.630 nan 8.270 nan 0.000 0.431 538 G N -0.002 108.821 108.800 0.039 0.000 2.703 538 G HA2 -0.400 3.560 3.960 0.000 0.000 0.222 538 G HA3 -0.400 3.560 3.960 0.000 0.000 0.222 538 G C 1.488 176.433 174.900 0.074 0.000 1.183 538 G CA 1.576 46.704 45.100 0.046 0.000 0.775 538 G HN 0.488 nan 8.290 nan 0.000 0.615 539 S N -0.031 115.695 115.700 0.044 0.000 2.370 539 S HA -0.175 4.295 4.470 0.000 0.000 0.226 539 S C 1.974 176.718 174.600 0.240 0.000 1.033 539 S CA 1.597 59.844 58.200 0.078 0.000 1.011 539 S CB -0.535 62.566 63.200 -0.166 0.000 0.852 539 S HN 0.693 nan 8.310 nan 0.000 0.457 540 H N 1.604 120.731 119.070 0.095 0.000 2.387 540 H HA 0.014 4.570 4.556 0.000 0.000 0.299 540 H C 1.933 177.373 175.328 0.186 0.000 1.099 540 H CA 1.855 58.032 56.048 0.213 0.000 1.315 540 H CB -0.300 29.521 29.762 0.098 0.000 1.380 540 H HN 0.346 nan 8.280 nan 0.000 0.513 541 M N -1.115 118.537 119.600 0.087 0.000 2.200 541 M HA -0.015 4.465 4.480 0.000 0.000 0.265 541 M C 2.668 178.992 176.300 0.039 0.000 1.066 541 M CA 1.330 56.637 55.300 0.012 0.000 1.127 541 M CB -0.186 32.443 32.600 0.049 0.000 1.379 541 M HN 0.433 nan 8.290 nan 0.000 0.420 542 G N 0.693 109.557 108.800 0.106 0.000 2.440 542 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 542 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 542 G C 1.420 176.432 174.900 0.187 0.000 1.154 542 G CA 0.722 45.907 45.100 0.141 0.000 0.767 542 G HN 0.242 nan 8.290 nan 0.000 0.552 543 L N 0.533 121.884 121.223 0.213 0.000 2.007 543 L HA 0.125 4.465 4.340 0.000 0.000 0.205 543 L C 2.629 179.566 176.870 0.112 0.000 1.073 543 L CA 2.255 57.203 54.840 0.180 0.000 0.744 543 L CB -1.014 41.128 42.059 0.138 0.000 0.898 543 L HN 0.421 nan 8.230 nan 0.000 0.435 544 E N -1.157 119.049 120.200 0.009 0.000 2.136 544 E HA -0.347 4.003 4.350 0.000 0.000 0.208 544 E C 2.262 178.925 176.600 0.106 0.000 1.035 544 E CA 1.988 58.383 56.400 -0.008 0.000 0.838 544 E CB -0.230 29.388 29.700 -0.136 0.000 0.748 544 E HN 0.525 nan 8.360 nan 0.000 0.459 545 S N -0.905 114.864 115.700 0.114 0.000 2.344 545 S HA -0.222 4.248 4.470 0.000 0.000 0.217 545 S C 1.831 176.606 174.600 0.292 0.000 1.033 545 S CA 1.380 59.690 58.200 0.183 0.000 1.017 545 S CB -0.693 62.581 63.200 0.124 0.000 0.941 545 S HN 0.503 nan 8.310 nan 0.000 0.430 546 Y N 2.641 122.999 120.300 0.097 0.000 1.977 546 Y HA -0.298 4.253 4.550 0.000 0.000 0.264 546 Y C 2.725 178.672 175.900 0.079 0.000 1.167 546 Y CA 1.573 59.718 58.100 0.075 0.000 1.102 546 Y CB -1.607 36.882 38.460 0.049 0.000 0.948 546 Y HN 0.342 nan 8.280 nan 0.000 0.489 547 A N -0.085 122.832 122.820 0.163 0.000 1.915 547 A HA -0.319 4.001 4.320 0.000 0.000 0.220 547 A C 2.315 179.979 177.584 0.134 0.000 1.198 547 A CA 2.123 54.178 52.037 0.030 0.000 0.647 547 A CB -1.768 17.244 19.000 0.021 0.000 0.825 547 A HN 0.604 nan 8.150 nan 0.000 0.456 548 F N 1.198 121.181 119.950 0.054 0.000 2.171 548 F HA -0.154 4.373 4.527 0.000 0.000 0.300 548 F C 2.148 177.984 175.800 0.059 0.000 1.090 548 F CA 1.948 59.976 58.000 0.046 0.000 1.293 548 F CB -0.222 38.804 39.000 0.043 0.000 1.013 548 F HN 0.252 nan 8.300 nan 0.000 0.486 549 N N 0.453 119.206 118.700 0.088 0.000 2.173 549 N HA -0.083 4.657 4.740 0.000 0.000 0.184 549 N C 2.134 177.638 175.510 -0.010 0.000 1.025 549 N CA 1.187 54.237 53.050 0.000 0.000 0.852 549 N CB -0.468 38.101 38.487 0.137 0.000 0.998 549 N HN 0.319 nan 8.380 nan 0.000 0.427 550 L N 1.801 123.081 121.223 0.095 0.000 2.030 550 L HA -0.289 4.052 4.340 0.000 0.000 0.222 550 L C 2.422 179.265 176.870 -0.045 0.000 1.082 550 L CA 1.699 56.575 54.840 0.060 0.000 0.785 550 L CB -0.444 41.651 42.059 0.060 0.000 0.895 550 L HN 0.179 nan 8.230 nan 0.000 0.439 551 K N -0.810 119.525 120.400 -0.108 0.000 2.001 551 K HA -0.239 4.081 4.320 0.000 0.000 0.214 551 K C 2.170 178.651 176.600 -0.199 0.000 1.050 551 K CA 1.584 57.773 56.287 -0.162 0.000 0.934 551 K CB -0.247 32.132 32.500 -0.202 0.000 0.718 551 K HN 0.281 nan 8.250 nan 0.000 0.443 552 Q N 0.261 119.872 119.800 -0.315 0.000 2.133 552 Q HA -0.169 4.171 4.340 0.000 0.000 0.208 552 Q C 2.222 178.147 176.000 -0.126 0.000 0.991 552 Q CA 1.957 57.611 55.803 -0.248 0.000 0.867 552 Q CB -0.991 27.588 28.738 -0.265 0.000 0.911 552 Q HN 0.388 nan 8.270 nan 0.000 0.417 553 T N 1.849 116.349 114.554 -0.090 0.000 2.622 553 T HA -0.121 4.229 4.350 0.000 0.000 0.266 553 T C 1.865 176.526 174.700 -0.066 0.000 1.047 553 T CA 1.079 63.147 62.100 -0.052 0.000 1.159 553 T CB -0.226 68.631 68.868 -0.018 0.000 0.863 553 T HN 0.085 nan 8.240 nan 0.000 0.422 554 I N 2.298 122.827 120.570 -0.067 0.000 2.300 554 I HA -0.156 4.014 4.170 0.000 0.000 0.252 554 I C 2.242 178.320 176.117 -0.064 0.000 1.119 554 I CA 1.442 62.702 61.300 -0.066 0.000 1.384 554 I CB -0.960 37.004 38.000 -0.060 0.000 1.062 554 I HN 0.564 nan 8.210 nan 0.000 0.426 555 E N -0.183 119.976 120.200 -0.069 0.000 2.501 555 E HA 0.037 4.388 4.350 0.000 0.000 0.200 555 E C 0.124 176.694 176.600 -0.051 0.000 1.016 555 E CA -0.253 56.112 56.400 -0.058 0.000 0.921 555 E CB -0.404 29.260 29.700 -0.060 0.000 1.034 555 E HN 0.391 nan 8.360 nan 0.000 0.468 556 D N 2.087 122.456 120.400 -0.053 0.000 2.346 556 D HA -0.044 4.596 4.640 0.000 0.000 0.260 556 D C 1.152 177.431 176.300 -0.035 0.000 1.252 556 D CA -0.061 53.915 54.000 -0.040 0.000 0.895 556 D CB 0.822 41.601 40.800 -0.036 0.000 1.097 556 D HN -0.114 nan 8.370 nan 0.000 0.489 557 E N 3.355 123.539 120.200 -0.026 0.000 2.217 557 E HA -0.366 3.985 4.350 0.000 0.000 0.219 557 E C 1.898 178.483 176.600 -0.024 0.000 1.070 557 E CA 2.202 58.589 56.400 -0.022 0.000 0.889 557 E CB -0.411 29.280 29.700 -0.015 0.000 0.768 557 E HN 0.703 nan 8.360 nan 0.000 0.465 558 K N 0.476 120.863 120.400 -0.022 0.000 2.515 558 K HA -0.011 4.309 4.320 0.000 0.000 0.196 558 K C 2.106 178.684 176.600 -0.037 0.000 1.038 558 K CA 1.204 57.477 56.287 -0.022 0.000 0.967 558 K CB -0.160 32.333 32.500 -0.012 0.000 0.780 558 K HN 0.169 nan 8.250 nan 0.000 0.483 559 L N -2.349 118.845 121.223 -0.049 0.000 2.815 559 L HA 0.142 4.482 4.340 0.000 0.000 0.241 559 L C 2.142 178.970 176.870 -0.069 0.000 1.047 559 L CA -0.090 54.706 54.840 -0.074 0.000 0.939 559 L CB 0.275 42.272 42.059 -0.103 0.000 1.490 559 L HN 0.126 nan 8.230 nan 0.000 0.510 560 K N 0.858 121.224 120.400 -0.057 0.000 2.495 560 K HA -0.342 3.979 4.320 0.000 0.000 0.209 560 K C 0.890 177.464 176.600 -0.044 0.000 0.969 560 K CA 2.590 58.849 56.287 -0.047 0.000 0.901 560 K CB -0.141 32.337 32.500 -0.037 0.000 1.111 560 K HN 0.312 nan 8.250 nan 0.000 0.506 561 D N -0.846 119.529 120.400 -0.041 0.000 2.354 561 D HA 0.013 4.653 4.640 0.000 0.000 0.209 561 D C 0.652 176.928 176.300 -0.040 0.000 1.015 561 D CA 0.641 54.620 54.000 -0.035 0.000 0.867 561 D CB 0.287 41.070 40.800 -0.028 0.000 0.933 561 D HN 0.216 nan 8.370 nan 0.000 0.520 562 K N 0.368 120.736 120.400 -0.052 0.000 2.520 562 K HA 0.195 4.516 4.320 0.000 0.000 0.205 562 K C 0.006 176.569 176.600 -0.061 0.000 1.035 562 K CA -0.003 56.249 56.287 -0.057 0.000 1.188 562 K CB 1.225 33.681 32.500 -0.073 0.000 0.894 562 K HN 0.058 nan 8.250 nan 0.000 0.497 563 I N 1.247 121.785 120.570 -0.054 0.000 2.586 563 I HA 0.070 4.240 4.170 0.000 0.000 0.288 563 I C -0.666 175.427 176.117 -0.039 0.000 1.147 563 I CA -0.425 60.843 61.300 -0.052 0.000 1.047 563 I CB 1.990 39.951 38.000 -0.065 0.000 1.244 563 I HN 0.019 nan 8.210 nan 0.000 0.429 564 S N 8.698 124.378 115.700 -0.033 0.000 2.549 564 S HA 0.319 4.789 4.470 0.000 0.000 0.283 564 S C -1.645 172.939 174.600 -0.026 0.000 1.320 564 S CA -0.802 57.382 58.200 -0.027 0.000 1.058 564 S CB 0.822 64.009 63.200 -0.023 0.000 0.882 564 S HN 0.612 nan 8.310 nan 0.000 0.498 565 P HA -0.132 nan 4.420 nan 0.000 0.225 565 P C 1.152 178.439 177.300 -0.022 0.000 1.148 565 P CA 0.943 64.029 63.100 -0.023 0.000 0.779 565 P CB 0.160 31.848 31.700 -0.020 0.000 0.780 566 E N 1.061 121.249 120.200 -0.020 0.000 2.005 566 E HA -0.215 4.135 4.350 0.000 0.000 0.198 566 E C 1.510 178.097 176.600 -0.022 0.000 1.010 566 E CA 1.600 57.989 56.400 -0.019 0.000 0.825 566 E CB -0.498 29.191 29.700 -0.017 0.000 0.769 566 E HN 0.032 nan 8.360 nan 0.000 0.456 567 D N 0.424 120.809 120.400 -0.024 0.000 2.172 567 D HA -0.215 4.425 4.640 0.000 0.000 0.196 567 D C 1.878 178.160 176.300 -0.030 0.000 0.999 567 D CA 1.281 55.266 54.000 -0.026 0.000 0.856 567 D CB -0.287 40.497 40.800 -0.027 0.000 0.934 567 D HN 0.188 nan 8.370 nan 0.000 0.453 568 K N 0.886 121.267 120.400 -0.031 0.000 2.057 568 K HA -0.159 4.161 4.320 0.000 0.000 0.207 568 K C 2.029 178.610 176.600 -0.031 0.000 1.049 568 K CA 1.259 57.526 56.287 -0.034 0.000 0.931 568 K CB 0.067 32.548 32.500 -0.033 0.000 0.714 568 K HN -0.031 nan 8.250 nan 0.000 0.440 569 K N 0.686 121.070 120.400 -0.027 0.000 2.057 569 K HA -0.159 4.162 4.320 0.000 0.000 0.206 569 K C 1.717 178.301 176.600 -0.027 0.000 1.050 569 K CA 1.558 57.830 56.287 -0.024 0.000 0.935 569 K CB 0.075 32.563 32.500 -0.020 0.000 0.715 569 K HN 0.032 nan 8.250 nan 0.000 0.439 570 K N 0.256 120.639 120.400 -0.028 0.000 2.057 570 K HA -0.151 4.169 4.320 0.000 0.000 0.207 570 K C 2.100 178.676 176.600 -0.040 0.000 1.049 570 K CA 1.474 57.742 56.287 -0.032 0.000 0.931 570 K CB -0.196 32.285 32.500 -0.031 0.000 0.714 570 K HN 0.068 nan 8.250 nan 0.000 0.440 571 I N 1.609 122.154 120.570 -0.041 0.000 2.142 571 I HA -0.248 3.922 4.170 0.000 0.000 0.240 571 I C 2.307 178.395 176.117 -0.049 0.000 1.078 571 I CA 1.538 62.809 61.300 -0.049 0.000 1.343 571 I CB -0.271 37.703 38.000 -0.043 0.000 1.046 571 I HN 0.104 nan 8.210 nan 0.000 0.405 572 E N 0.446 120.622 120.200 -0.040 0.000 2.118 572 E HA -0.231 4.120 4.350 0.000 0.000 0.195 572 E C 1.803 178.386 176.600 -0.029 0.000 0.992 572 E CA 1.562 57.941 56.400 -0.035 0.000 0.804 572 E CB -0.104 29.579 29.700 -0.029 0.000 0.741 572 E HN 0.440 nan 8.360 nan 0.000 0.458 573 D N -0.222 120.161 120.400 -0.028 0.000 2.097 573 D HA -0.122 4.518 4.640 0.000 0.000 0.197 573 D C 1.802 178.084 176.300 -0.030 0.000 0.984 573 D CA 0.791 54.777 54.000 -0.023 0.000 0.826 573 D CB -0.084 40.702 40.800 -0.022 0.000 0.973 573 D HN 0.024 nan 8.370 nan 0.000 0.460 574 K N 0.637 121.008 120.400 -0.048 0.000 2.032 574 K HA -0.089 4.231 4.320 0.000 0.000 0.209 574 K C 2.363 178.921 176.600 -0.070 0.000 1.048 574 K CA 0.444 56.689 56.287 -0.069 0.000 0.927 574 K CB -0.831 31.611 32.500 -0.098 0.000 0.712 574 K HN 0.202 nan 8.250 nan 0.000 0.441 575 C N 1.306 120.565 119.300 -0.069 0.000 2.418 575 C HA -0.140 4.320 4.460 0.000 0.000 0.280 575 C C 2.368 177.352 174.990 -0.010 0.000 1.223 575 C CA 0.832 59.816 59.018 -0.056 0.000 1.736 575 C CB -0.814 26.895 27.740 -0.052 0.000 2.056 575 C HN 0.518 nan 8.230 nan 0.000 0.459 576 D N 0.291 120.691 120.400 0.000 0.000 2.133 576 D HA -0.154 4.486 4.640 0.000 0.000 0.192 576 D C 2.066 178.388 176.300 0.037 0.000 1.001 576 D CA 1.401 55.416 54.000 0.024 0.000 0.844 576 D CB -0.543 40.267 40.800 0.017 0.000 0.944 576 D HN 0.626 nan 8.370 nan 0.000 0.447 577 E N -0.252 119.961 120.200 0.022 0.000 2.021 577 E HA -0.191 4.160 4.350 0.000 0.000 0.200 577 E C 2.252 178.899 176.600 0.077 0.000 1.015 577 E CA 0.713 57.135 56.400 0.038 0.000 0.824 577 E CB -0.107 29.595 29.700 0.003 0.000 0.762 577 E HN 0.157 nan 8.360 nan 0.000 0.454 578 I N 0.876 121.468 120.570 0.037 0.000 2.163 578 I HA -0.277 3.893 4.170 0.000 0.000 0.243 578 I C 2.317 178.538 176.117 0.175 0.000 1.085 578 I CA 1.219 62.563 61.300 0.073 0.000 1.347 578 I CB -0.509 37.465 38.000 -0.042 0.000 1.044 578 I HN 0.100 nan 8.210 nan 0.000 0.408 579 L N -0.102 121.186 121.223 0.109 0.000 2.013 579 L HA -0.292 4.048 4.340 0.000 0.000 0.212 579 L C 2.554 179.506 176.870 0.137 0.000 1.073 579 L CA 1.699 56.608 54.840 0.116 0.000 0.753 579 L CB -0.775 41.342 42.059 0.097 0.000 0.890 579 L HN 0.200 nan 8.230 nan 0.000 0.432 580 K N -0.937 119.542 120.400 0.132 0.000 2.063 580 K HA -0.262 4.058 4.320 0.000 0.000 0.208 580 K C 2.105 178.803 176.600 0.163 0.000 1.048 580 K CA 2.017 58.377 56.287 0.123 0.000 0.928 580 K CB -0.337 32.226 32.500 0.105 0.000 0.713 580 K HN 0.323 nan 8.250 nan 0.000 0.442 581 W N 1.691 123.011 121.300 0.034 0.000 2.332 581 W HA -0.215 4.445 4.660 0.000 0.000 0.321 581 W C 1.723 178.299 176.519 0.095 0.000 1.219 581 W CA 1.518 58.891 57.345 0.046 0.000 1.277 581 W CB -0.581 28.893 29.460 0.024 0.000 1.161 581 W HN -0.005 nan 8.180 nan 0.000 0.476 582 L N 0.490 121.894 121.223 0.302 0.000 2.051 582 L HA -0.316 4.024 4.340 0.000 0.000 0.214 582 L C 2.268 179.253 176.870 0.192 0.000 1.076 582 L CA 1.919 56.910 54.840 0.251 0.000 0.758 582 L CB -0.940 41.259 42.059 0.233 0.000 0.890 582 L HN -0.003 nan 8.230 nan 0.000 0.433 583 D N -0.997 119.465 120.400 0.103 0.000 2.117 583 D HA -0.183 4.457 4.640 0.000 0.000 0.197 583 D C 2.286 178.562 176.300 -0.039 0.000 0.987 583 D CA 1.573 55.606 54.000 0.055 0.000 0.829 583 D CB -0.040 40.789 40.800 0.048 0.000 0.961 583 D HN 0.129 nan 8.370 nan 0.000 0.460 584 S N -0.681 114.956 115.700 -0.105 0.000 2.607 584 S HA 0.003 4.473 4.470 0.000 0.000 0.224 584 S C 1.226 175.676 174.600 -0.251 0.000 0.969 584 S CA 0.475 58.585 58.200 -0.151 0.000 0.927 584 S CB 0.058 63.179 63.200 -0.132 0.000 0.772 584 S HN 0.133 nan 8.310 nan 0.000 0.533 585 N N 0.300 118.794 118.700 -0.344 0.000 2.297 585 N HA -0.010 4.730 4.740 0.000 0.000 0.247 585 N C 0.459 175.716 175.510 -0.421 0.000 1.138 585 N CA 0.796 53.566 53.050 -0.467 0.000 0.813 585 N CB -0.107 37.809 38.487 -0.952 0.000 1.496 585 N HN 0.488 nan 8.380 nan 0.000 0.480 586 Q N 0.970 120.448 119.800 -0.536 0.000 2.241 586 Q HA -0.273 4.067 4.340 0.000 0.000 0.227 586 Q C -0.478 175.214 176.000 -0.514 0.000 0.921 586 Q CA 2.190 57.420 55.803 -0.956 0.000 1.197 586 Q CB -2.114 26.232 28.738 -0.653 0.000 1.820 586 Q HN 0.467 nan 8.270 nan 0.000 0.571 587 T N -3.304 111.067 114.554 -0.305 0.000 3.312 587 T HA 0.464 4.814 4.350 0.000 0.000 0.266 587 T C 0.587 175.247 174.700 -0.066 0.000 0.849 587 T CA 0.208 62.208 62.100 -0.166 0.000 0.897 587 T CB -0.436 68.348 68.868 -0.141 0.000 1.251 587 T HN 0.675 nan 8.240 nan 0.000 0.564 588 A N 2.290 125.077 122.820 -0.055 0.000 2.603 588 A HA 0.261 4.581 4.320 0.000 0.000 0.235 588 A C 0.477 178.161 177.584 0.167 0.000 1.035 588 A CA 0.181 52.255 52.037 0.061 0.000 0.755 588 A CB -0.384 18.674 19.000 0.097 0.000 0.954 588 A HN 0.535 nan 8.150 nan 0.000 0.511 589 E N 1.137 121.408 120.200 0.117 0.000 2.892 589 E HA -0.148 4.202 4.350 0.000 0.000 0.273 589 E C 1.425 178.127 176.600 0.170 0.000 0.921 589 E CA 1.238 57.701 56.400 0.104 0.000 0.968 589 E CB 0.463 30.212 29.700 0.083 0.000 0.941 589 E HN 0.683 nan 8.360 nan 0.000 0.492 590 K N 3.299 123.770 120.400 0.118 0.000 2.025 590 K HA -0.191 4.129 4.320 0.000 0.000 0.207 590 K C 0.684 177.416 176.600 0.220 0.000 1.049 590 K CA 1.592 57.979 56.287 0.166 0.000 0.933 590 K CB -0.086 32.442 32.500 0.047 0.000 0.714 590 K HN 0.485 nan 8.250 nan 0.000 0.438 591 E N 1.457 121.741 120.200 0.141 0.000 3.109 591 E HA -0.186 4.164 4.350 0.000 0.000 0.221 591 E C -0.028 176.651 176.600 0.132 0.000 1.409 591 E CA 1.147 57.618 56.400 0.119 0.000 1.234 591 E CB -0.223 29.525 29.700 0.080 0.000 1.197 591 E HN 0.710 nan 8.360 nan 0.000 0.451 592 E N -3.106 117.203 120.200 0.182 0.000 1.187 592 E HA -0.160 4.190 4.350 0.000 0.000 0.208 592 E C 1.043 177.740 176.600 0.162 0.000 1.023 592 E CA 0.010 56.501 56.400 0.152 0.000 0.949 592 E CB -1.409 28.353 29.700 0.104 0.000 4.811 592 E HN 0.141 nan 8.360 nan 0.000 0.630 593 F N 2.517 122.547 119.950 0.134 0.000 2.115 593 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 593 F C 1.872 177.701 175.800 0.048 0.000 1.092 593 F CA 2.553 60.655 58.000 0.169 0.000 1.245 593 F CB 0.041 39.225 39.000 0.307 0.000 0.995 593 F HN 0.130 nan 8.300 nan 0.000 0.481 594 E N -0.725 119.661 120.200 0.310 0.000 2.058 594 E HA -0.326 4.024 4.350 0.000 0.000 0.194 594 E C 2.014 178.600 176.600 -0.024 0.000 0.997 594 E CA 1.674 58.158 56.400 0.141 0.000 0.801 594 E CB -0.471 29.337 29.700 0.181 0.000 0.746 594 E HN 0.696 nan 8.360 nan 0.000 0.450 595 H N 0.512 119.528 119.070 -0.090 0.000 2.267 595 H HA -0.219 4.337 4.556 0.000 0.000 0.291 595 H C 2.148 177.322 175.328 -0.256 0.000 1.094 595 H CA 2.157 58.118 56.048 -0.145 0.000 1.227 595 H CB 0.158 29.838 29.762 -0.136 0.000 1.351 595 H HN 0.040 nan 8.280 nan 0.000 0.483 596 Q N 0.138 119.806 119.800 -0.221 0.000 2.181 596 Q HA -0.194 4.146 4.340 0.000 0.000 0.205 596 Q C 2.369 178.126 176.000 -0.405 0.000 0.980 596 Q CA 1.741 57.281 55.803 -0.438 0.000 0.862 596 Q CB -0.331 27.832 28.738 -0.957 0.000 0.905 596 Q HN 0.714 nan 8.270 nan 0.000 0.429 597 Q N 0.676 120.239 119.800 -0.395 0.000 1.969 597 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 597 Q C 1.827 177.715 176.000 -0.187 0.000 0.978 597 Q CA 1.153 56.791 55.803 -0.275 0.000 0.830 597 Q CB 0.112 28.742 28.738 -0.180 0.000 0.896 597 Q HN 0.199 nan 8.270 nan 0.000 0.431 598 K N 0.654 120.960 120.400 -0.157 0.000 2.113 598 K HA -0.215 4.105 4.320 0.000 0.000 0.208 598 K C 1.818 178.304 176.600 -0.189 0.000 1.047 598 K CA 1.463 57.669 56.287 -0.135 0.000 0.928 598 K CB -0.194 32.226 32.500 -0.133 0.000 0.716 598 K HN 0.298 nan 8.250 nan 0.000 0.446 599 D N 1.135 121.366 120.400 -0.282 0.000 2.127 599 D HA -0.215 4.425 4.640 0.000 0.000 0.190 599 D C 1.717 177.902 176.300 -0.191 0.000 1.000 599 D CA 1.234 55.074 54.000 -0.267 0.000 0.839 599 D CB -0.085 40.552 40.800 -0.271 0.000 0.955 599 D HN 0.153 nan 8.370 nan 0.000 0.446 600 L N 0.113 121.207 121.223 -0.214 0.000 2.109 600 L HA -0.072 4.268 4.340 0.000 0.000 0.207 600 L C 2.201 178.953 176.870 -0.195 0.000 1.086 600 L CA 1.189 55.890 54.840 -0.231 0.000 0.760 600 L CB -0.293 41.566 42.059 -0.333 0.000 0.910 600 L HN 0.045 nan 8.230 nan 0.000 0.437 601 E N 0.106 120.227 120.200 -0.132 0.000 2.070 601 E HA -0.242 4.108 4.350 0.000 0.000 0.197 601 E C 2.034 178.635 176.600 0.001 0.000 1.004 601 E CA 1.298 57.711 56.400 0.022 0.000 0.805 601 E CB -0.547 29.202 29.700 0.081 0.000 0.744 601 E HN 0.730 nan 8.360 nan 0.000 0.451 602 G N 1.594 110.366 108.800 -0.046 0.000 2.469 602 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 602 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 602 G C 1.553 176.432 174.900 -0.036 0.000 1.136 602 G CA 0.550 45.623 45.100 -0.045 0.000 0.759 602 G HN 0.096 nan 8.290 nan 0.000 0.562 603 L N 0.115 121.307 121.223 -0.052 0.000 1.971 603 L HA 0.067 4.407 4.340 0.000 0.000 0.208 603 L C 3.411 180.271 176.870 -0.016 0.000 1.083 603 L CA 1.174 55.988 54.840 -0.042 0.000 0.753 603 L CB -0.630 41.390 42.059 -0.065 0.000 0.893 603 L HN 0.319 nan 8.230 nan 0.000 0.436 604 A N 0.620 123.433 122.820 -0.012 0.000 1.870 604 A HA -0.357 3.963 4.320 0.000 0.000 0.219 604 A C 1.851 179.477 177.584 0.071 0.000 1.224 604 A CA 2.819 54.881 52.037 0.042 0.000 0.650 604 A CB -1.449 17.614 19.000 0.106 0.000 0.836 604 A HN 0.663 nan 8.150 nan 0.000 0.454 605 N N 0.225 118.978 118.700 0.089 0.000 2.036 605 N HA -0.134 4.606 4.740 0.000 0.000 0.195 605 N C -0.974 174.573 175.510 0.062 0.000 1.037 605 N CA 1.825 54.928 53.050 0.088 0.000 0.855 605 N CB -1.005 37.529 38.487 0.078 0.000 1.033 605 N HN 0.422 nan 8.380 nan 0.000 0.423 606 P HA -0.163 nan 4.420 nan 0.000 0.216 606 P C 1.127 178.442 177.300 0.024 0.000 1.150 606 P CA 1.198 64.314 63.100 0.026 0.000 0.843 606 P CB -0.030 31.677 31.700 0.011 0.000 0.787 607 I N -0.092 120.490 120.570 0.020 0.000 2.133 607 I HA -0.181 3.989 4.170 0.000 0.000 0.238 607 I C 2.428 178.550 176.117 0.009 0.000 1.074 607 I CA 1.460 62.764 61.300 0.006 0.000 1.342 607 I CB -1.602 36.396 38.000 -0.004 0.000 1.053 607 I HN -0.024 nan 8.210 nan 0.000 0.404 608 I N -1.182 119.409 120.570 0.036 0.000 2.830 608 I HA -0.051 4.119 4.170 0.000 0.000 0.263 608 I C 2.353 178.552 176.117 0.137 0.000 1.230 608 I CA 0.994 62.322 61.300 0.048 0.000 1.480 608 I CB -1.007 37.061 38.000 0.113 0.000 1.095 608 I HN -0.081 nan 8.210 nan 0.000 0.455 609 S N 1.442 117.215 115.700 0.122 0.000 2.344 609 S HA -0.171 4.299 4.470 0.000 0.000 0.217 609 S C 1.923 176.586 174.600 0.104 0.000 1.033 609 S CA 1.745 60.025 58.200 0.134 0.000 1.017 609 S CB -0.326 62.919 63.200 0.076 0.000 0.941 609 S HN 0.517 nan 8.310 nan 0.000 0.430 610 K N 0.576 121.005 120.400 0.048 0.000 2.089 610 K HA -0.173 4.147 4.320 0.000 0.000 0.210 610 K C 2.098 178.693 176.600 -0.007 0.000 1.048 610 K CA 1.360 57.658 56.287 0.020 0.000 0.926 610 K CB -0.434 32.066 32.500 0.001 0.000 0.714 610 K HN 0.194 nan 8.250 nan 0.000 0.448 611 L N 0.206 121.398 121.223 -0.052 0.000 2.042 611 L HA -0.178 4.162 4.340 0.000 0.000 0.210 611 L C 0.681 177.402 176.870 -0.249 0.000 1.076 611 L CA 1.503 56.238 54.840 -0.174 0.000 0.749 611 L CB -0.254 41.637 42.059 -0.279 0.000 0.893 611 L HN 0.123 nan 8.230 nan 0.000 0.432 612 Y N 0.813 121.111 120.300 -0.003 0.000 2.758 612 Y HA 0.149 4.699 4.550 0.000 0.000 0.351 612 Y C 0.332 176.230 175.900 -0.004 0.000 1.214 612 Y CA -0.101 57.997 58.100 -0.004 0.000 1.983 612 Y CB -0.733 37.724 38.460 -0.004 0.000 2.062 612 Y HN 0.231 nan 8.280 nan 0.000 0.416 613 Q N 0.705 120.533 119.800 0.046 0.000 2.842 613 Q HA 0.274 4.614 4.340 0.000 0.000 0.323 613 Q C 0.026 176.039 176.000 0.021 0.000 1.111 613 Q CA -0.394 55.430 55.803 0.035 0.000 1.047 613 Q CB 0.413 29.156 28.738 0.009 0.000 1.280 613 Q HN 0.369 nan 8.270 nan 0.000 0.475 614 S N 0.000 115.736 115.700 0.060 0.000 2.498 614 S HA 0.000 4.470 4.470 0.000 0.000 0.327 614 S CA 0.000 58.230 58.200 0.051 0.000 1.107 614 S CB 0.000 63.258 63.200 0.097 0.000 0.593 614 S HN 0.000 nan 8.310 nan 0.000 0.517