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_A 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 3.959 3.960 -0.002 0.000 0.244 533 G C 0.000 174.899 174.900 -0.002 0.000 0.946 533 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 534 L N 0.993 122.215 121.223 -0.003 0.000 2.648 534 L HA -0.178 4.161 4.340 -0.002 0.000 0.643 534 L C 0.559 177.390 176.870 -0.066 0.000 1.007 534 L CA -0.493 54.332 54.840 -0.025 0.000 1.346 534 L CB -0.710 41.335 42.059 -0.023 0.000 1.929 534 L HN 0.544 nan 8.230 nan 0.000 0.915 535 V N 5.899 125.743 119.914 -0.116 0.000 2.763 535 V HA 0.230 4.349 4.120 -0.002 0.000 0.306 535 V C -1.152 174.849 176.094 -0.154 0.000 1.059 535 V CA -0.230 61.939 62.300 -0.219 0.000 1.138 535 V CB 1.191 32.735 31.823 -0.464 0.000 0.940 535 V HN 0.581 nan 8.190 nan 0.000 0.489 536 P HA 0.387 nan 4.420 nan 0.000 0.288 536 P C 0.285 177.554 177.300 -0.050 0.000 1.297 536 P CA -0.902 62.152 63.100 -0.077 0.000 0.864 536 P CB 1.405 33.073 31.700 -0.054 0.000 1.237 537 R N 0.473 120.964 120.500 -0.014 0.000 2.080 537 R HA -0.122 4.217 4.340 -0.002 0.000 0.236 537 R C 2.277 178.625 176.300 0.080 0.000 1.137 537 R CA 2.527 58.653 56.100 0.044 0.000 0.943 537 R CB -1.608 28.713 30.300 0.034 0.000 0.846 537 R HN 0.629 nan 8.270 nan 0.000 0.431 538 G N 0.068 108.892 108.800 0.039 0.000 2.732 538 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.222 538 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.222 538 G C 1.493 176.436 174.900 0.072 0.000 1.203 538 G CA 1.639 46.766 45.100 0.045 0.000 0.780 538 G HN 0.492 nan 8.290 nan 0.000 0.621 539 S N -0.006 115.720 115.700 0.044 0.000 2.370 539 S HA -0.190 4.279 4.470 -0.002 0.000 0.226 539 S C 1.972 176.712 174.600 0.233 0.000 1.033 539 S CA 1.651 59.900 58.200 0.082 0.000 1.011 539 S CB -0.547 62.561 63.200 -0.153 0.000 0.852 539 S HN 0.695 nan 8.310 nan 0.000 0.457 540 H N 1.586 120.711 119.070 0.093 0.000 2.387 540 H HA 0.005 4.560 4.556 -0.002 0.000 0.299 540 H C 1.924 177.361 175.328 0.181 0.000 1.099 540 H CA 1.874 58.046 56.048 0.207 0.000 1.315 540 H CB -0.302 29.515 29.762 0.092 0.000 1.380 540 H HN 0.356 nan 8.280 nan 0.000 0.513 541 M N -1.147 118.489 119.600 0.060 0.000 2.200 541 M HA -0.004 4.475 4.480 -0.002 0.000 0.265 541 M C 2.668 178.986 176.300 0.030 0.000 1.066 541 M CA 1.278 56.573 55.300 -0.007 0.000 1.127 541 M CB -0.164 32.459 32.600 0.038 0.000 1.379 541 M HN 0.425 nan 8.290 nan 0.000 0.420 542 G N 0.803 109.663 108.800 0.100 0.000 2.446 542 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 542 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 542 G C 1.417 176.428 174.900 0.184 0.000 1.168 542 G CA 0.754 45.937 45.100 0.139 0.000 0.771 542 G HN 0.249 nan 8.290 nan 0.000 0.551 543 L N 0.601 121.952 121.223 0.213 0.000 2.007 543 L HA 0.097 4.436 4.340 -0.002 0.000 0.205 543 L C 2.641 179.579 176.870 0.113 0.000 1.073 543 L CA 2.328 57.277 54.840 0.181 0.000 0.744 543 L CB -1.010 41.134 42.059 0.141 0.000 0.898 543 L HN 0.436 nan 8.230 nan 0.000 0.435 544 E N -1.207 119.000 120.200 0.011 0.000 2.136 544 E HA -0.341 4.008 4.350 -0.002 0.000 0.208 544 E C 2.262 178.925 176.600 0.106 0.000 1.035 544 E CA 1.917 58.312 56.400 -0.008 0.000 0.838 544 E CB -0.210 29.403 29.700 -0.144 0.000 0.748 544 E HN 0.535 nan 8.360 nan 0.000 0.459 545 S N -0.909 114.860 115.700 0.115 0.000 2.343 545 S HA -0.211 4.258 4.470 -0.002 0.000 0.219 545 S C 1.828 176.603 174.600 0.292 0.000 1.033 545 S CA 1.290 59.601 58.200 0.184 0.000 1.014 545 S CB -0.666 62.609 63.200 0.126 0.000 0.915 545 S HN 0.497 nan 8.310 nan 0.000 0.435 546 Y N 2.679 123.036 120.300 0.096 0.000 1.977 546 Y HA -0.298 4.251 4.550 -0.002 0.000 0.264 546 Y C 2.726 178.673 175.900 0.078 0.000 1.167 546 Y CA 1.563 59.708 58.100 0.074 0.000 1.102 546 Y CB -1.612 36.876 38.460 0.048 0.000 0.948 546 Y HN 0.341 nan 8.280 nan 0.000 0.489 547 A N -0.012 122.901 122.820 0.154 0.000 1.915 547 A HA -0.329 3.990 4.320 -0.002 0.000 0.220 547 A C 2.314 179.976 177.584 0.131 0.000 1.198 547 A CA 2.201 54.252 52.037 0.023 0.000 0.647 547 A CB -1.801 17.209 19.000 0.017 0.000 0.825 547 A HN 0.615 nan 8.150 nan 0.000 0.456 548 F N 1.215 121.197 119.950 0.054 0.000 2.171 548 F HA -0.164 4.362 4.527 -0.001 0.000 0.300 548 F C 2.156 177.991 175.800 0.059 0.000 1.090 548 F CA 1.991 60.019 58.000 0.046 0.000 1.293 548 F CB -0.246 38.780 39.000 0.043 0.000 1.013 548 F HN 0.257 nan 8.300 nan 0.000 0.486 549 N N 0.461 119.209 118.700 0.081 0.000 2.173 549 N HA -0.085 4.654 4.740 -0.002 0.000 0.184 549 N C 2.137 177.635 175.510 -0.019 0.000 1.025 549 N CA 1.209 54.252 53.050 -0.012 0.000 0.852 549 N CB -0.474 38.093 38.487 0.132 0.000 0.998 549 N HN 0.320 nan 8.380 nan 0.000 0.427 550 L N 1.782 123.058 121.223 0.089 0.000 2.030 550 L HA -0.284 4.055 4.340 -0.002 0.000 0.222 550 L C 2.422 179.263 176.870 -0.049 0.000 1.082 550 L CA 1.678 56.552 54.840 0.056 0.000 0.785 550 L CB -0.429 41.667 42.059 0.062 0.000 0.895 550 L HN 0.180 nan 8.230 nan 0.000 0.439 551 K N -0.822 119.510 120.400 -0.113 0.000 1.991 551 K HA -0.231 4.088 4.320 -0.002 0.000 0.212 551 K C 2.183 178.665 176.600 -0.197 0.000 1.049 551 K CA 1.510 57.700 56.287 -0.161 0.000 0.932 551 K CB -0.222 32.159 32.500 -0.199 0.000 0.717 551 K HN 0.279 nan 8.250 nan 0.000 0.441 552 Q N 0.259 119.869 119.800 -0.316 0.000 2.096 552 Q HA -0.170 4.169 4.340 -0.002 0.000 0.208 552 Q C 2.219 178.143 176.000 -0.127 0.000 0.993 552 Q CA 1.953 57.605 55.803 -0.252 0.000 0.862 552 Q CB -1.004 27.569 28.738 -0.275 0.000 0.915 552 Q HN 0.378 nan 8.270 nan 0.000 0.416 553 T N 1.881 116.380 114.554 -0.092 0.000 2.622 553 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 553 T C 1.868 176.529 174.700 -0.064 0.000 1.047 553 T CA 1.103 63.172 62.100 -0.051 0.000 1.159 553 T CB -0.236 68.623 68.868 -0.015 0.000 0.863 553 T HN 0.084 nan 8.240 nan 0.000 0.422 554 I N 2.290 122.821 120.570 -0.066 0.000 2.300 554 I HA -0.156 4.013 4.170 -0.002 0.000 0.252 554 I C 2.252 178.332 176.117 -0.063 0.000 1.119 554 I CA 1.447 62.708 61.300 -0.065 0.000 1.384 554 I CB -0.963 37.002 38.000 -0.059 0.000 1.062 554 I HN 0.565 nan 8.210 nan 0.000 0.426 555 E N -0.194 119.965 120.200 -0.068 0.000 2.501 555 E HA 0.030 4.379 4.350 -0.002 0.000 0.201 555 E C 0.162 176.732 176.600 -0.050 0.000 1.016 555 E CA -0.254 56.112 56.400 -0.057 0.000 0.920 555 E CB -0.418 29.247 29.700 -0.058 0.000 1.023 555 E HN 0.392 nan 8.360 nan 0.000 0.474 556 D N 2.187 122.556 120.400 -0.052 0.000 2.363 556 D HA -0.052 4.587 4.640 -0.002 0.000 0.263 556 D C 1.149 177.429 176.300 -0.034 0.000 1.258 556 D CA -0.018 53.958 54.000 -0.039 0.000 0.907 556 D CB 0.790 41.569 40.800 -0.035 0.000 1.107 556 D HN -0.107 nan 8.370 nan 0.000 0.495 557 E N 3.365 123.550 120.200 -0.026 0.000 2.172 557 E HA -0.364 3.984 4.350 -0.002 0.000 0.213 557 E C 1.885 178.471 176.600 -0.023 0.000 1.051 557 E CA 2.194 58.581 56.400 -0.022 0.000 0.860 557 E CB -0.386 29.305 29.700 -0.014 0.000 0.755 557 E HN 0.707 nan 8.360 nan 0.000 0.462 558 K N 0.466 120.853 120.400 -0.021 0.000 2.515 558 K HA -0.007 4.312 4.320 -0.002 0.000 0.196 558 K C 2.084 178.662 176.600 -0.036 0.000 1.038 558 K CA 1.170 57.444 56.287 -0.021 0.000 0.967 558 K CB -0.155 32.339 32.500 -0.011 0.000 0.780 558 K HN 0.167 nan 8.250 nan 0.000 0.483 559 L N -2.378 118.816 121.223 -0.049 0.000 2.815 559 L HA 0.140 4.479 4.340 -0.002 0.000 0.241 559 L C 2.126 178.955 176.870 -0.069 0.000 1.047 559 L CA -0.092 54.703 54.840 -0.074 0.000 0.939 559 L CB 0.260 42.258 42.059 -0.102 0.000 1.490 559 L HN 0.126 nan 8.230 nan 0.000 0.510 560 K N 0.887 121.253 120.400 -0.056 0.000 2.450 560 K HA -0.346 3.973 4.320 -0.002 0.000 0.211 560 K C 0.924 177.498 176.600 -0.044 0.000 0.957 560 K CA 2.626 58.885 56.287 -0.047 0.000 0.914 560 K CB -0.163 32.315 32.500 -0.036 0.000 1.105 560 K HN 0.307 nan 8.250 nan 0.000 0.505 561 D N -0.788 119.587 120.400 -0.042 0.000 2.354 561 D HA 0.011 4.650 4.640 -0.002 0.000 0.209 561 D C 0.600 176.875 176.300 -0.040 0.000 1.015 561 D CA 0.684 54.662 54.000 -0.036 0.000 0.867 561 D CB 0.276 41.059 40.800 -0.029 0.000 0.933 561 D HN 0.224 nan 8.370 nan 0.000 0.520 562 K N 0.404 120.772 120.400 -0.053 0.000 2.577 562 K HA 0.207 4.526 4.320 -0.002 0.000 0.210 562 K C -0.054 176.508 176.600 -0.064 0.000 1.048 562 K CA -0.028 56.224 56.287 -0.059 0.000 1.188 562 K CB 1.205 33.660 32.500 -0.075 0.000 0.910 562 K HN 0.055 nan 8.250 nan 0.000 0.483 563 I N 1.156 121.693 120.570 -0.055 0.000 2.586 563 I HA 0.068 4.237 4.170 -0.002 0.000 0.288 563 I C -0.704 175.389 176.117 -0.040 0.000 1.147 563 I CA -0.410 60.858 61.300 -0.053 0.000 1.047 563 I CB 2.027 39.987 38.000 -0.066 0.000 1.244 563 I HN 0.034 nan 8.210 nan 0.000 0.429 564 S N 8.672 124.351 115.700 -0.034 0.000 2.549 564 S HA 0.328 4.797 4.470 -0.002 0.000 0.283 564 S C -1.637 172.948 174.600 -0.026 0.000 1.320 564 S CA -0.802 57.382 58.200 -0.027 0.000 1.058 564 S CB 0.839 64.025 63.200 -0.023 0.000 0.882 564 S HN 0.615 nan 8.310 nan 0.000 0.498 565 P HA -0.148 nan 4.420 nan 0.000 0.225 565 P C 1.170 178.457 177.300 -0.021 0.000 1.148 565 P CA 1.024 64.110 63.100 -0.023 0.000 0.779 565 P CB 0.158 31.846 31.700 -0.020 0.000 0.780 566 E N 1.005 121.193 120.200 -0.020 0.000 2.000 566 E HA -0.217 4.132 4.350 -0.002 0.000 0.199 566 E C 1.542 178.128 176.600 -0.022 0.000 1.011 566 E CA 1.605 57.994 56.400 -0.019 0.000 0.836 566 E CB -0.517 29.173 29.700 -0.017 0.000 0.778 566 E HN 0.031 nan 8.360 nan 0.000 0.462 567 D N 0.395 120.781 120.400 -0.023 0.000 2.172 567 D HA -0.212 4.427 4.640 -0.002 0.000 0.196 567 D C 1.877 178.159 176.300 -0.029 0.000 0.999 567 D CA 1.265 55.249 54.000 -0.026 0.000 0.856 567 D CB -0.273 40.511 40.800 -0.027 0.000 0.934 567 D HN 0.189 nan 8.370 nan 0.000 0.453 568 K N 0.915 121.297 120.400 -0.030 0.000 2.026 568 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 568 K C 2.031 178.613 176.600 -0.031 0.000 1.048 568 K CA 1.260 57.527 56.287 -0.033 0.000 0.929 568 K CB 0.064 32.545 32.500 -0.032 0.000 0.713 568 K HN -0.039 nan 8.250 nan 0.000 0.439 569 K N 0.705 121.090 120.400 -0.026 0.000 2.057 569 K HA -0.167 4.152 4.320 -0.002 0.000 0.206 569 K C 1.724 178.308 176.600 -0.026 0.000 1.050 569 K CA 1.599 57.872 56.287 -0.024 0.000 0.935 569 K CB 0.069 32.557 32.500 -0.019 0.000 0.715 569 K HN 0.038 nan 8.250 nan 0.000 0.439 570 K N 0.232 120.616 120.400 -0.028 0.000 2.026 570 K HA -0.151 4.168 4.320 -0.002 0.000 0.208 570 K C 2.102 178.678 176.600 -0.040 0.000 1.048 570 K CA 1.480 57.748 56.287 -0.031 0.000 0.929 570 K CB -0.193 32.289 32.500 -0.030 0.000 0.713 570 K HN 0.071 nan 8.250 nan 0.000 0.439 571 I N 1.596 122.142 120.570 -0.040 0.000 2.179 571 I HA -0.235 3.933 4.170 -0.002 0.000 0.242 571 I C 2.284 178.372 176.117 -0.048 0.000 1.088 571 I CA 1.514 62.786 61.300 -0.048 0.000 1.357 571 I CB -0.252 37.723 38.000 -0.041 0.000 1.051 571 I HN 0.101 nan 8.210 nan 0.000 0.409 572 E N 0.455 120.631 120.200 -0.039 0.000 2.085 572 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 572 E C 1.804 178.388 176.600 -0.027 0.000 0.994 572 E CA 1.515 57.895 56.400 -0.033 0.000 0.801 572 E CB -0.106 29.578 29.700 -0.027 0.000 0.743 572 E HN 0.433 nan 8.360 nan 0.000 0.453 573 D N -0.141 120.242 120.400 -0.027 0.000 2.097 573 D HA -0.128 4.510 4.640 -0.002 0.000 0.197 573 D C 1.793 178.075 176.300 -0.030 0.000 0.984 573 D CA 0.829 54.816 54.000 -0.022 0.000 0.826 573 D CB -0.095 40.692 40.800 -0.022 0.000 0.973 573 D HN 0.024 nan 8.370 nan 0.000 0.460 574 K N 0.582 120.953 120.400 -0.048 0.000 2.026 574 K HA -0.079 4.240 4.320 -0.002 0.000 0.208 574 K C 2.356 178.913 176.600 -0.071 0.000 1.048 574 K CA 0.400 56.645 56.287 -0.070 0.000 0.929 574 K CB -0.791 31.650 32.500 -0.098 0.000 0.713 574 K HN 0.206 nan 8.250 nan 0.000 0.439 575 C N 1.311 120.570 119.300 -0.069 0.000 2.418 575 C HA -0.141 4.318 4.460 -0.002 0.000 0.280 575 C C 2.358 177.343 174.990 -0.009 0.000 1.223 575 C CA 0.826 59.810 59.018 -0.056 0.000 1.736 575 C CB -0.809 26.900 27.740 -0.050 0.000 2.056 575 C HN 0.518 nan 8.230 nan 0.000 0.459 576 D N 0.320 120.721 120.400 0.002 0.000 2.126 576 D HA -0.160 4.479 4.640 -0.002 0.000 0.190 576 D C 2.053 178.375 176.300 0.038 0.000 1.001 576 D CA 1.453 55.468 54.000 0.025 0.000 0.841 576 D CB -0.572 40.239 40.800 0.018 0.000 0.949 576 D HN 0.623 nan 8.370 nan 0.000 0.446 577 E N -0.285 119.928 120.200 0.022 0.000 2.033 577 E HA -0.196 4.153 4.350 -0.002 0.000 0.199 577 E C 2.254 178.900 176.600 0.077 0.000 1.011 577 E CA 0.742 57.165 56.400 0.038 0.000 0.815 577 E CB -0.116 29.585 29.700 0.002 0.000 0.755 577 E HN 0.163 nan 8.360 nan 0.000 0.451 578 I N 0.832 121.424 120.570 0.037 0.000 2.163 578 I HA -0.273 3.896 4.170 -0.002 0.000 0.243 578 I C 2.307 178.529 176.117 0.177 0.000 1.085 578 I CA 1.210 62.553 61.300 0.073 0.000 1.347 578 I CB -0.506 37.468 38.000 -0.042 0.000 1.044 578 I HN 0.099 nan 8.210 nan 0.000 0.408 579 L N -0.108 121.182 121.223 0.111 0.000 2.013 579 L HA -0.289 4.050 4.340 -0.002 0.000 0.212 579 L C 2.557 179.511 176.870 0.140 0.000 1.073 579 L CA 1.687 56.599 54.840 0.120 0.000 0.753 579 L CB -0.773 41.346 42.059 0.099 0.000 0.890 579 L HN 0.196 nan 8.230 nan 0.000 0.432 580 K N -0.912 119.569 120.400 0.134 0.000 2.032 580 K HA -0.265 4.054 4.320 -0.002 0.000 0.209 580 K C 2.104 178.805 176.600 0.170 0.000 1.048 580 K CA 2.070 58.433 56.287 0.126 0.000 0.927 580 K CB -0.355 32.209 32.500 0.106 0.000 0.712 580 K HN 0.323 nan 8.250 nan 0.000 0.441 581 W N 1.702 123.023 121.300 0.035 0.000 2.332 581 W HA -0.223 4.436 4.660 -0.001 0.000 0.321 581 W C 1.736 178.311 176.519 0.095 0.000 1.219 581 W CA 1.558 58.931 57.345 0.047 0.000 1.277 581 W CB -0.600 28.876 29.460 0.026 0.000 1.161 581 W HN 0.002 nan 8.180 nan 0.000 0.476 582 L N 0.483 121.888 121.223 0.304 0.000 2.051 582 L HA -0.312 4.027 4.340 -0.002 0.000 0.214 582 L C 2.261 179.243 176.870 0.186 0.000 1.076 582 L CA 1.921 56.916 54.840 0.259 0.000 0.758 582 L CB -0.926 41.298 42.059 0.276 0.000 0.890 582 L HN -0.006 nan 8.230 nan 0.000 0.433 583 D N -1.059 119.405 120.400 0.107 0.000 2.117 583 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 583 D C 2.298 178.574 176.300 -0.040 0.000 0.987 583 D CA 1.500 55.534 54.000 0.056 0.000 0.829 583 D CB -0.020 40.810 40.800 0.050 0.000 0.961 583 D HN 0.127 nan 8.370 nan 0.000 0.460 584 S N -0.676 114.962 115.700 -0.102 0.000 2.607 584 S HA -0.004 4.464 4.470 -0.002 0.000 0.224 584 S C 1.261 175.712 174.600 -0.248 0.000 0.969 584 S CA 0.540 58.651 58.200 -0.149 0.000 0.927 584 S CB 0.074 63.197 63.200 -0.130 0.000 0.772 584 S HN 0.134 nan 8.310 nan 0.000 0.533 585 N N 0.213 118.706 118.700 -0.345 0.000 2.297 585 N HA -0.010 4.729 4.740 -0.002 0.000 0.247 585 N C 0.449 175.701 175.510 -0.431 0.000 1.138 585 N CA 0.810 53.579 53.050 -0.468 0.000 0.813 585 N CB -0.065 37.857 38.487 -0.941 0.000 1.496 585 N HN 0.484 nan 8.380 nan 0.000 0.480 586 Q N 0.939 120.407 119.800 -0.554 0.000 2.195 586 Q HA -0.270 4.068 4.340 -0.002 0.000 0.214 586 Q C -0.486 175.213 176.000 -0.503 0.000 0.868 586 Q CA 2.216 57.455 55.803 -0.939 0.000 1.301 586 Q CB -2.154 26.190 28.738 -0.656 0.000 1.954 586 Q HN 0.462 nan 8.270 nan 0.000 0.571 587 T N -3.370 111.000 114.554 -0.306 0.000 3.245 587 T HA 0.470 4.819 4.350 -0.002 0.000 0.261 587 T C 0.554 175.209 174.700 -0.075 0.000 0.842 587 T CA 0.161 62.160 62.100 -0.168 0.000 0.858 587 T CB -0.343 68.440 68.868 -0.142 0.000 1.262 587 T HN 0.673 nan 8.240 nan 0.000 0.587 588 A N 2.297 125.079 122.820 -0.063 0.000 2.598 588 A HA 0.276 4.595 4.320 -0.002 0.000 0.239 588 A C 0.485 178.164 177.584 0.159 0.000 1.032 588 A CA 0.166 52.235 52.037 0.053 0.000 0.760 588 A CB -0.363 18.689 19.000 0.087 0.000 0.946 588 A HN 0.525 nan 8.150 nan 0.000 0.512 589 E N 1.246 121.514 120.200 0.112 0.000 2.892 589 E HA -0.148 4.201 4.350 -0.002 0.000 0.273 589 E C 1.420 178.120 176.600 0.166 0.000 0.921 589 E CA 1.238 57.698 56.400 0.100 0.000 0.968 589 E CB 0.465 30.213 29.700 0.080 0.000 0.941 589 E HN 0.686 nan 8.360 nan 0.000 0.492 590 K N 3.290 123.760 120.400 0.116 0.000 2.025 590 K HA -0.187 4.132 4.320 -0.002 0.000 0.207 590 K C 0.667 177.399 176.600 0.220 0.000 1.049 590 K CA 1.574 57.960 56.287 0.165 0.000 0.933 590 K CB -0.073 32.456 32.500 0.047 0.000 0.714 590 K HN 0.480 nan 8.250 nan 0.000 0.438 591 E N 1.463 121.748 120.200 0.141 0.000 3.109 591 E HA -0.183 4.166 4.350 -0.002 0.000 0.221 591 E C -0.042 176.638 176.600 0.133 0.000 1.409 591 E CA 1.124 57.596 56.400 0.119 0.000 1.234 591 E CB -0.222 29.527 29.700 0.080 0.000 1.197 591 E HN 0.708 nan 8.360 nan 0.000 0.451 592 E N -3.049 117.262 120.200 0.184 0.000 1.187 592 E HA -0.162 4.187 4.350 -0.002 0.000 0.208 592 E C 1.029 177.730 176.600 0.168 0.000 1.023 592 E CA 0.001 56.495 56.400 0.156 0.000 0.949 592 E CB -1.412 28.353 29.700 0.108 0.000 4.811 592 E HN 0.144 nan 8.360 nan 0.000 0.630 593 F N 2.515 122.549 119.950 0.141 0.000 2.115 593 F HA -0.128 4.398 4.527 -0.001 0.000 0.300 593 F C 1.878 177.712 175.800 0.056 0.000 1.092 593 F CA 2.544 60.653 58.000 0.182 0.000 1.245 593 F CB 0.036 39.223 39.000 0.313 0.000 0.995 593 F HN 0.131 nan 8.300 nan 0.000 0.481 594 E N -0.685 119.704 120.200 0.314 0.000 2.038 594 E HA -0.336 4.013 4.350 -0.002 0.000 0.195 594 E C 2.025 178.608 176.600 -0.028 0.000 1.000 594 E CA 1.726 58.210 56.400 0.141 0.000 0.803 594 E CB -0.488 29.321 29.700 0.182 0.000 0.750 594 E HN 0.697 nan 8.360 nan 0.000 0.448 595 H N 0.497 119.513 119.070 -0.090 0.000 2.267 595 H HA -0.223 4.332 4.556 -0.002 0.000 0.291 595 H C 2.148 177.325 175.328 -0.253 0.000 1.094 595 H CA 2.189 58.152 56.048 -0.143 0.000 1.227 595 H CB 0.144 29.826 29.762 -0.134 0.000 1.351 595 H HN 0.045 nan 8.280 nan 0.000 0.483 596 Q N 0.125 119.795 119.800 -0.216 0.000 2.181 596 Q HA -0.192 4.147 4.340 -0.002 0.000 0.205 596 Q C 2.360 178.118 176.000 -0.402 0.000 0.980 596 Q CA 1.720 57.263 55.803 -0.433 0.000 0.862 596 Q CB -0.316 27.851 28.738 -0.951 0.000 0.905 596 Q HN 0.717 nan 8.270 nan 0.000 0.429 597 Q N 0.685 120.251 119.800 -0.391 0.000 1.969 597 Q HA -0.123 4.216 4.340 -0.002 0.000 0.198 597 Q C 1.819 177.706 176.000 -0.188 0.000 0.978 597 Q CA 1.127 56.765 55.803 -0.276 0.000 0.830 597 Q CB 0.115 28.744 28.738 -0.182 0.000 0.896 597 Q HN 0.195 nan 8.270 nan 0.000 0.431 598 K N 0.649 120.955 120.400 -0.158 0.000 2.113 598 K HA -0.215 4.104 4.320 -0.002 0.000 0.208 598 K C 1.811 178.298 176.600 -0.189 0.000 1.047 598 K CA 1.464 57.669 56.287 -0.136 0.000 0.928 598 K CB -0.192 32.228 32.500 -0.134 0.000 0.716 598 K HN 0.299 nan 8.250 nan 0.000 0.446 599 D N 1.131 121.363 120.400 -0.281 0.000 2.127 599 D HA -0.215 4.424 4.640 -0.002 0.000 0.190 599 D C 1.722 177.907 176.300 -0.191 0.000 1.000 599 D CA 1.234 55.075 54.000 -0.265 0.000 0.839 599 D CB -0.091 40.547 40.800 -0.270 0.000 0.955 599 D HN 0.145 nan 8.370 nan 0.000 0.446 600 L N 0.143 121.238 121.223 -0.214 0.000 2.109 600 L HA -0.082 4.257 4.340 -0.002 0.000 0.207 600 L C 2.201 178.956 176.870 -0.193 0.000 1.086 600 L CA 1.221 55.922 54.840 -0.230 0.000 0.760 600 L CB -0.297 41.561 42.059 -0.336 0.000 0.910 600 L HN 0.057 nan 8.230 nan 0.000 0.437 601 E N 0.080 120.204 120.200 -0.128 0.000 2.070 601 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 601 E C 2.038 178.640 176.600 0.003 0.000 1.004 601 E CA 1.307 57.724 56.400 0.028 0.000 0.805 601 E CB -0.571 29.179 29.700 0.085 0.000 0.744 601 E HN 0.728 nan 8.360 nan 0.000 0.451 602 G N 1.662 110.435 108.800 -0.045 0.000 2.503 602 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.221 602 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.221 602 G C 1.560 176.439 174.900 -0.035 0.000 1.131 602 G CA 0.609 45.682 45.100 -0.044 0.000 0.756 602 G HN 0.091 nan 8.290 nan 0.000 0.572 603 L N 0.167 121.359 121.223 -0.051 0.000 1.971 603 L HA 0.041 4.380 4.340 -0.002 0.000 0.208 603 L C 3.422 180.284 176.870 -0.014 0.000 1.083 603 L CA 1.202 56.017 54.840 -0.041 0.000 0.753 603 L CB -0.664 41.358 42.059 -0.063 0.000 0.893 603 L HN 0.325 nan 8.230 nan 0.000 0.436 604 A N 0.594 123.408 122.820 -0.010 0.000 1.863 604 A HA -0.366 3.953 4.320 -0.002 0.000 0.218 604 A C 1.853 179.480 177.584 0.072 0.000 1.233 604 A CA 2.861 54.925 52.037 0.045 0.000 0.655 604 A CB -1.491 17.579 19.000 0.116 0.000 0.839 604 A HN 0.669 nan 8.150 nan 0.000 0.454 605 N N 0.226 118.980 118.700 0.090 0.000 2.036 605 N HA -0.138 4.600 4.740 -0.002 0.000 0.195 605 N C -0.965 174.582 175.510 0.062 0.000 1.037 605 N CA 1.821 54.924 53.050 0.088 0.000 0.855 605 N CB -1.012 37.520 38.487 0.076 0.000 1.033 605 N HN 0.429 nan 8.380 nan 0.000 0.423 606 P HA -0.167 nan 4.420 nan 0.000 0.216 606 P C 1.147 178.462 177.300 0.026 0.000 1.153 606 P CA 1.217 64.333 63.100 0.027 0.000 0.858 606 P CB -0.040 31.667 31.700 0.011 0.000 0.789 607 I N -0.139 120.443 120.570 0.021 0.000 2.133 607 I HA -0.182 3.987 4.170 -0.002 0.000 0.238 607 I C 2.422 178.545 176.117 0.010 0.000 1.074 607 I CA 1.479 62.783 61.300 0.007 0.000 1.342 607 I CB -1.590 36.409 38.000 -0.003 0.000 1.053 607 I HN -0.024 nan 8.210 nan 0.000 0.404 608 I N -1.228 119.365 120.570 0.038 0.000 2.830 608 I HA -0.044 4.125 4.170 -0.002 0.000 0.263 608 I C 2.357 178.559 176.117 0.142 0.000 1.230 608 I CA 0.972 62.303 61.300 0.052 0.000 1.480 608 I CB -1.031 37.042 38.000 0.121 0.000 1.095 608 I HN -0.085 nan 8.210 nan 0.000 0.455 609 S N 1.451 117.225 115.700 0.124 0.000 2.344 609 S HA -0.174 4.295 4.470 -0.002 0.000 0.217 609 S C 1.926 176.590 174.600 0.107 0.000 1.033 609 S CA 1.752 60.033 58.200 0.136 0.000 1.017 609 S CB -0.326 62.920 63.200 0.076 0.000 0.941 609 S HN 0.518 nan 8.310 nan 0.000 0.430 610 K N 0.571 121.000 120.400 0.048 0.000 2.089 610 K HA -0.177 4.141 4.320 -0.002 0.000 0.210 610 K C 2.099 178.693 176.600 -0.011 0.000 1.048 610 K CA 1.375 57.673 56.287 0.018 0.000 0.926 610 K CB -0.440 32.060 32.500 0.000 0.000 0.714 610 K HN 0.199 nan 8.250 nan 0.000 0.448 611 L N 0.222 121.410 121.223 -0.058 0.000 2.012 611 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 611 L C 0.711 177.418 176.870 -0.271 0.000 1.073 611 L CA 1.520 56.247 54.840 -0.189 0.000 0.748 611 L CB -0.277 41.603 42.059 -0.299 0.000 0.891 611 L HN 0.126 nan 8.230 nan 0.000 0.431 612 Y N 0.834 121.132 120.300 -0.003 0.000 2.937 612 Y HA 0.136 4.685 4.550 -0.002 0.000 0.364 612 Y C 0.327 176.225 175.900 -0.004 0.000 1.164 612 Y CA -0.089 58.009 58.100 -0.004 0.000 2.025 612 Y CB -0.783 37.674 38.460 -0.005 0.000 2.155 612 Y HN 0.243 nan 8.280 nan 0.000 0.409 613 Q N 0.678 120.504 119.800 0.042 0.000 2.842 613 Q HA 0.272 4.611 4.340 -0.002 0.000 0.323 613 Q C 0.038 176.049 176.000 0.018 0.000 1.111 613 Q CA -0.393 55.430 55.803 0.033 0.000 1.047 613 Q CB 0.408 29.150 28.738 0.006 0.000 1.280 613 Q HN 0.365 nan 8.270 nan 0.000 0.475 614 S N 0.000 115.735 115.700 0.059 0.000 2.498 614 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 614 S CA 0.000 58.230 58.200 0.051 0.000 1.107 614 S CB 0.000 63.259 63.200 0.098 0.000 0.593 614 S HN 0.000 nan 8.310 nan 0.000 0.517