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 3gdw_1_B DATA FIRST_RESID 541 DATA SEQUENCE SNANVGVFVL XHGDSTASSX LKTAQELLGT SIGTAXNXPL TXEVQTXYEQ DATA SEQUENCE LRNQVITQKE SLNNGILLLT DXGSLNSFGN XLFEETGIRT KAITXTSTXI DATA SEQUENCE VLEAIRXASV GRSLEDIYQN IQLSFESVVR EQFRSSLQ 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 541 S HA 0.000 nan 4.470 nan 0.000 0.327 541 S C 0.000 174.611 174.600 0.019 0.000 1.055 541 S CA 0.000 58.212 58.200 0.020 0.000 1.107 541 S CB 0.000 63.210 63.200 0.016 0.000 0.593 542 N N 1.627 120.338 118.700 0.018 0.000 2.184 542 N HA 0.595 5.335 4.740 -0.002 0.000 0.206 542 N C 0.396 175.917 175.510 0.018 0.000 1.151 542 N CA 0.697 53.757 53.050 0.017 0.000 0.878 542 N CB 0.408 38.903 38.487 0.013 0.000 1.014 542 N HN 0.668 nan 8.380 nan 0.000 0.512 543 A N 0.701 123.534 122.820 0.022 0.000 2.587 543 A HA 0.063 4.382 4.320 -0.002 0.000 0.235 543 A C 0.169 177.769 177.584 0.027 0.000 1.044 543 A CA -0.073 51.980 52.037 0.026 0.000 0.754 543 A CB -0.088 18.933 19.000 0.034 0.000 0.968 543 A HN 0.400 nan 8.150 nan 0.000 0.509 544 N N 0.638 119.352 118.700 0.023 0.000 2.482 544 N HA 0.225 4.964 4.740 -0.002 0.000 0.260 544 N C 0.088 175.620 175.510 0.037 0.000 1.236 544 N CA -0.352 52.713 53.050 0.024 0.000 0.938 544 N CB 0.743 39.238 38.487 0.013 0.000 1.128 544 N HN 0.396 nan 8.380 nan 0.000 0.448 545 V N 0.689 120.629 119.914 0.044 0.000 2.720 545 V HA 0.074 4.193 4.120 -0.002 0.000 0.307 545 V C 1.307 177.440 176.094 0.065 0.000 1.071 545 V CA 0.015 62.353 62.300 0.064 0.000 1.199 545 V CB 0.075 31.939 31.823 0.068 0.000 0.900 545 V HN 0.707 nan 8.190 nan 0.000 0.494 546 G N 4.290 113.156 108.800 0.110 0.000 2.333 546 G HA2 0.486 4.445 3.960 -0.002 0.000 0.290 546 G HA3 0.486 4.445 3.960 -0.002 0.000 0.290 546 G C -0.662 174.320 174.900 0.137 0.000 1.150 546 G CA -0.321 44.845 45.100 0.110 0.000 0.895 546 G HN 0.594 nan 8.290 nan 0.000 0.444 547 V N 3.086 122.968 119.914 -0.054 0.000 2.370 547 V HA 0.486 4.605 4.120 -0.002 0.000 0.279 547 V C -0.652 175.326 176.094 -0.192 0.000 1.029 547 V CA -0.496 61.801 62.300 -0.004 0.000 0.870 547 V CB 0.717 32.531 31.823 -0.015 0.000 0.984 547 V HN 0.573 nan 8.190 nan 0.000 0.451 548 F N 3.250 123.237 119.950 0.061 0.000 2.507 548 F HA 0.619 5.147 4.527 0.001 0.000 0.325 548 F C -0.067 175.776 175.800 0.071 0.000 1.116 548 F CA -0.899 57.138 58.000 0.061 0.000 0.930 548 F CB 2.171 41.212 39.000 0.068 0.000 1.146 548 F HN 0.177 nan 8.300 nan 0.000 0.447 549 V N 5.487 125.516 119.914 0.191 0.000 2.357 549 V HA 0.475 4.594 4.120 -0.002 0.000 0.284 549 V C -0.358 175.828 176.094 0.152 0.000 1.018 549 V CA -0.435 61.951 62.300 0.144 0.000 0.841 549 V CB 1.069 32.941 31.823 0.082 0.000 0.991 549 V HN 0.540 nan 8.190 nan 0.000 0.437 553 G N 1.313 110.187 108.800 0.124 0.000 2.525 553 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.685 553 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.685 553 G C -0.164 174.769 174.900 0.056 0.000 1.290 553 G CA -0.010 45.141 45.100 0.084 0.000 0.915 553 G HN 0.520 nan 8.290 nan 0.000 0.548 554 D N -0.347 120.080 120.400 0.044 0.000 2.194 554 D HA 0.104 4.744 4.640 -0.002 0.000 0.204 554 D C 2.251 178.571 176.300 0.033 0.000 0.964 554 D CA 2.151 56.172 54.000 0.034 0.000 0.846 554 D CB 0.133 40.950 40.800 0.028 0.000 0.962 554 D HN 1.076 nan 8.370 nan 0.000 0.490 555 S N -2.156 113.565 115.700 0.034 0.000 3.051 555 S HA 0.096 4.565 4.470 -0.002 0.000 0.250 555 S C 1.249 175.869 174.600 0.033 0.000 0.906 555 S CA -0.333 57.885 58.200 0.030 0.000 1.234 555 S CB -0.006 63.208 63.200 0.023 0.000 1.175 555 S HN -0.112 nan 8.310 nan 0.000 0.635 556 T N 2.736 117.315 114.554 0.041 0.000 2.674 556 T HA 0.044 4.393 4.350 -0.002 0.000 0.265 556 T C 2.232 176.957 174.700 0.043 0.000 1.039 556 T CA 1.756 63.881 62.100 0.042 0.000 1.150 556 T CB -0.725 68.175 68.868 0.054 0.000 0.864 556 T HN 0.666 nan 8.240 nan 0.000 0.427 557 A N 2.140 124.991 122.820 0.052 0.000 1.877 557 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 557 A C 2.625 180.232 177.584 0.038 0.000 1.186 557 A CA 2.372 54.441 52.037 0.053 0.000 0.620 557 A CB -1.002 18.038 19.000 0.067 0.000 0.822 557 A HN 0.612 nan 8.150 nan 0.000 0.443 558 S N -0.557 115.163 115.700 0.033 0.000 2.383 558 S HA -0.027 4.442 4.470 -0.002 0.000 0.227 558 S C 1.498 176.107 174.600 0.016 0.000 1.026 558 S CA 0.888 59.102 58.200 0.022 0.000 0.981 558 S CB -0.792 62.421 63.200 0.021 0.000 0.818 558 S HN 0.545 nan 8.310 nan 0.000 0.472 562 K N -0.088 120.311 120.400 -0.003 0.000 2.032 562 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 562 K C 1.510 178.107 176.600 -0.005 0.000 1.048 562 K CA 2.316 58.601 56.287 -0.005 0.000 0.927 562 K CB -0.198 32.302 32.500 -0.001 0.000 0.712 562 K HN 0.442 nan 8.250 nan 0.000 0.441 563 T N 0.754 115.306 114.554 -0.004 0.000 2.635 563 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 563 T C 1.853 176.549 174.700 -0.008 0.000 1.040 563 T CA 1.642 63.739 62.100 -0.005 0.000 1.156 563 T CB -0.438 68.428 68.868 -0.004 0.000 0.863 563 T HN 0.475 nan 8.240 nan 0.000 0.430 564 A N 1.119 123.934 122.820 -0.008 0.000 1.902 564 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 564 A C 2.281 179.858 177.584 -0.012 0.000 1.181 564 A CA 1.731 53.762 52.037 -0.011 0.000 0.623 564 A CB -0.697 18.297 19.000 -0.010 0.000 0.818 564 A HN 0.579 nan 8.150 nan 0.000 0.443 565 Q N -0.692 119.101 119.800 -0.013 0.000 2.124 565 Q HA -0.196 4.143 4.340 -0.002 0.000 0.202 565 Q C 2.000 177.993 176.000 -0.012 0.000 0.977 565 Q CA 1.685 57.479 55.803 -0.014 0.000 0.850 565 Q CB -0.159 28.569 28.738 -0.017 0.000 0.901 565 Q HN 0.783 nan 8.270 nan 0.000 0.429 566 E N 0.394 120.589 120.200 -0.010 0.000 2.107 566 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 566 E C 2.029 178.624 176.600 -0.008 0.000 0.982 566 E CA 0.592 56.987 56.400 -0.008 0.000 0.809 566 E CB 0.025 29.721 29.700 -0.007 0.000 0.756 566 E HN 0.292 nan 8.360 nan 0.000 0.459 567 L N 0.510 121.727 121.223 -0.009 0.000 2.083 567 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 567 L C 2.183 179.047 176.870 -0.009 0.000 1.083 567 L CA 0.967 55.802 54.840 -0.009 0.000 0.752 567 L CB -0.173 41.879 42.059 -0.010 0.000 0.899 567 L HN 0.167 nan 8.230 nan 0.000 0.433 568 L N -0.888 120.330 121.223 -0.010 0.000 2.529 568 L HA 0.191 4.530 4.340 -0.002 0.000 0.223 568 L C 1.341 178.205 176.870 -0.009 0.000 1.113 568 L CA 0.371 55.206 54.840 -0.009 0.000 0.861 568 L CB -0.303 41.750 42.059 -0.010 0.000 1.012 568 L HN 0.419 nan 8.230 nan 0.000 0.461 569 G N 1.080 109.874 108.800 -0.009 0.000 2.273 569 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.280 569 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.280 569 G C 0.210 175.104 174.900 -0.010 0.000 1.047 569 G CA 0.721 45.816 45.100 -0.009 0.000 0.869 569 G HN 0.318 nan 8.290 nan 0.000 0.502 570 T N -1.435 113.111 114.554 -0.012 0.000 2.916 570 T HA 0.687 5.036 4.350 -0.002 0.000 0.292 570 T C 1.090 175.778 174.700 -0.019 0.000 1.055 570 T CA 0.565 62.656 62.100 -0.015 0.000 1.009 570 T CB 1.456 70.314 68.868 -0.016 0.000 1.118 570 T HN 0.942 nan 8.240 nan 0.000 0.497 571 S N 2.215 117.901 115.700 -0.023 0.000 2.663 571 S HA 0.304 4.773 4.470 -0.002 0.000 0.243 571 S C 0.614 175.189 174.600 -0.042 0.000 1.009 571 S CA -0.649 57.534 58.200 -0.028 0.000 0.988 571 S CB -1.034 62.153 63.200 -0.023 0.000 0.896 571 S HN 0.772 nan 8.310 nan 0.000 0.502 572 I N -0.433 120.110 120.570 -0.045 0.000 2.823 572 I HA 0.789 4.958 4.170 -0.002 0.000 0.290 572 I C 0.551 176.614 176.117 -0.091 0.000 1.091 572 I CA 0.391 61.652 61.300 -0.066 0.000 1.365 572 I CB 0.074 38.042 38.000 -0.053 0.000 1.427 572 I HN 0.365 nan 8.210 nan 0.000 0.583 573 G N 2.588 111.298 108.800 -0.151 0.000 2.675 573 G HA2 0.068 4.027 3.960 -0.002 0.000 0.686 573 G HA3 0.068 4.027 3.960 -0.002 0.000 0.686 573 G C -0.602 174.154 174.900 -0.241 0.000 1.215 573 G CA -0.456 44.522 45.100 -0.205 0.000 0.777 573 G HN 0.956 nan 8.290 nan 0.000 0.638 574 T N 0.892 115.244 114.554 -0.337 0.000 2.879 574 T HA 0.850 5.199 4.350 -0.002 0.000 0.290 574 T C 0.554 175.206 174.700 -0.079 0.000 0.993 574 T CA 0.554 62.505 62.100 -0.249 0.000 0.975 574 T CB 1.628 70.227 68.868 -0.449 0.000 0.981 574 T HN 1.870 nan 8.240 nan 0.000 0.439 580 L N -0.073 121.176 121.223 0.043 0.000 2.201 580 L HA -0.012 4.327 4.340 -0.002 0.000 0.212 580 L C 1.548 178.443 176.870 0.042 0.000 1.105 580 L CA 1.766 56.638 54.840 0.054 0.000 0.775 580 L CB -0.583 41.512 42.059 0.059 0.000 0.913 580 L HN 0.691 nan 8.230 nan 0.000 0.440 584 V N 1.359 121.332 119.914 0.099 0.000 2.287 584 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 584 V C 2.238 178.474 176.094 0.237 0.000 1.053 584 V CA 2.594 65.006 62.300 0.187 0.000 1.027 584 V CB -0.384 31.546 31.823 0.178 0.000 0.646 584 V HN 0.670 nan 8.190 nan 0.000 0.447 585 Q N 0.433 120.318 119.800 0.141 0.000 2.135 585 Q HA -0.119 4.221 4.340 -0.002 0.000 0.204 585 Q C 1.356 177.398 176.000 0.070 0.000 0.981 585 Q CA 1.669 57.530 55.803 0.097 0.000 0.856 585 Q CB -0.755 28.017 28.738 0.056 0.000 0.902 585 Q HN 0.693 nan 8.270 nan 0.000 0.425 589 E N 0.949 120.946 120.200 -0.338 0.000 2.150 589 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 589 E C 1.563 177.986 176.600 -0.295 0.000 0.985 589 E CA 1.362 57.576 56.400 -0.311 0.000 0.814 589 E CB 0.025 29.660 29.700 -0.109 0.000 0.752 589 E HN 0.476 nan 8.360 nan 0.000 0.466 590 Q N 0.448 120.119 119.800 -0.214 0.000 2.050 590 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 590 Q C 2.436 178.318 176.000 -0.196 0.000 0.980 590 Q CA 0.986 56.701 55.803 -0.146 0.000 0.840 590 Q CB -0.391 28.305 28.738 -0.069 0.000 0.898 590 Q HN 0.267 nan 8.270 nan 0.000 0.424 591 L N 0.988 122.034 121.223 -0.295 0.000 2.027 591 L HA -0.120 4.219 4.340 -0.002 0.000 0.206 591 L C 2.502 179.094 176.870 -0.464 0.000 1.074 591 L CA 1.720 56.354 54.840 -0.343 0.000 0.745 591 L CB -0.499 41.357 42.059 -0.338 0.000 0.898 591 L HN 0.043 nan 8.230 nan 0.000 0.433 592 R N 0.100 120.200 120.500 -0.668 0.000 2.091 592 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 592 R C 1.959 178.065 176.300 -0.324 0.000 1.136 592 R CA 1.848 57.593 56.100 -0.591 0.000 0.959 592 R CB -0.793 29.007 30.300 -0.834 0.000 0.856 592 R HN 0.519 nan 8.270 nan 0.000 0.437 593 N N 1.010 119.551 118.700 -0.265 0.000 2.120 593 N HA -0.195 4.544 4.740 -0.002 0.000 0.188 593 N C 1.757 177.206 175.510 -0.102 0.000 1.024 593 N CA 1.197 54.156 53.050 -0.152 0.000 0.852 593 N CB -0.329 38.087 38.487 -0.118 0.000 1.003 593 N HN 0.437 nan 8.380 nan 0.000 0.424 594 Q N 0.559 120.302 119.800 -0.095 0.000 2.083 594 Q HA -0.023 4.316 4.340 -0.002 0.000 0.198 594 Q C 1.885 177.880 176.000 -0.009 0.000 0.969 594 Q CA 0.805 56.603 55.803 -0.008 0.000 0.838 594 Q CB 0.155 28.947 28.738 0.090 0.000 0.900 594 Q HN 0.064 nan 8.270 nan 0.000 0.436 595 V N 1.267 121.103 119.914 -0.130 0.000 2.282 595 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 595 V C 2.285 178.342 176.094 -0.061 0.000 1.057 595 V CA 1.837 64.057 62.300 -0.133 0.000 1.032 595 V CB -0.489 31.166 31.823 -0.281 0.000 0.645 595 V HN 0.430 nan 8.190 nan 0.000 0.447 596 I N -0.377 120.143 120.570 -0.084 0.000 2.226 596 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 596 I C 2.539 178.640 176.117 -0.027 0.000 1.100 596 I CA 1.942 63.208 61.300 -0.057 0.000 1.374 596 I CB -0.644 37.314 38.000 -0.070 0.000 1.057 596 I HN 0.360 nan 8.210 nan 0.000 0.413 597 T N 0.343 114.886 114.554 -0.019 0.000 2.652 597 T HA -0.254 4.095 4.350 -0.002 0.000 0.267 597 T C 1.509 176.218 174.700 0.015 0.000 1.039 597 T CA 1.401 63.501 62.100 -0.001 0.000 1.153 597 T CB -0.249 68.622 68.868 0.006 0.000 0.863 597 T HN 0.459 nan 8.240 nan 0.000 0.428 598 Q N 0.317 120.138 119.800 0.035 0.000 2.247 598 Q HA 0.222 4.561 4.340 -0.002 0.000 0.205 598 Q C 1.879 177.909 176.000 0.049 0.000 0.896 598 Q CA -0.156 55.679 55.803 0.053 0.000 0.950 598 Q CB 0.116 28.912 28.738 0.097 0.000 1.054 598 Q HN 0.441 nan 8.270 nan 0.000 0.482 599 K N 1.544 121.961 120.400 0.028 0.000 2.077 599 K HA -0.241 4.078 4.320 -0.002 0.000 0.213 599 K C 1.296 177.914 176.600 0.030 0.000 1.051 599 K CA 1.589 57.889 56.287 0.023 0.000 0.929 599 K CB 0.259 32.762 32.500 0.004 0.000 0.715 599 K HN 0.133 nan 8.250 nan 0.000 0.451 600 E N -0.007 120.207 120.200 0.024 0.000 2.338 600 E HA -0.093 4.256 4.350 -0.002 0.000 0.197 600 E C 1.710 178.328 176.600 0.029 0.000 1.007 600 E CA 1.236 57.650 56.400 0.023 0.000 0.849 600 E CB 0.064 29.774 29.700 0.016 0.000 0.774 600 E HN 0.466 nan 8.360 nan 0.000 0.506 601 S N -0.454 115.269 115.700 0.038 0.000 2.556 601 S HA 0.170 4.639 4.470 -0.002 0.000 0.216 601 S C 1.198 175.831 174.600 0.055 0.000 0.970 601 S CA -0.257 57.968 58.200 0.041 0.000 0.912 601 S CB -0.042 63.181 63.200 0.038 0.000 0.790 601 S HN 0.099 nan 8.310 nan 0.000 0.504 602 L N 1.664 122.926 121.223 0.065 0.000 3.154 602 L HA 0.417 4.756 4.340 -0.002 0.000 0.266 602 L C 0.327 177.238 176.870 0.069 0.000 1.300 602 L CA -0.396 54.494 54.840 0.084 0.000 1.028 602 L CB -0.205 41.922 42.059 0.113 0.000 1.412 602 L HN 0.117 nan 8.230 nan 0.000 0.564 603 N N -0.057 118.675 118.700 0.053 0.000 2.364 603 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 603 N C 0.998 176.537 175.510 0.049 0.000 1.022 603 N CA 0.859 53.936 53.050 0.046 0.000 0.883 603 N CB -0.030 38.478 38.487 0.035 0.000 0.965 603 N HN 0.274 nan 8.380 nan 0.000 0.438 604 N N 0.028 118.760 118.700 0.053 0.000 2.238 604 N HA 0.227 4.966 4.740 -0.002 0.000 0.222 604 N C 0.405 175.950 175.510 0.060 0.000 1.133 604 N CA 0.433 53.513 53.050 0.050 0.000 0.854 604 N CB 0.902 39.414 38.487 0.042 0.000 1.041 604 N HN 0.267 nan 8.380 nan 0.000 0.510 605 G N 0.800 109.644 108.800 0.075 0.000 2.655 605 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.680 605 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.680 605 G C -1.119 173.850 174.900 0.114 0.000 1.302 605 G CA -0.868 44.283 45.100 0.085 0.000 0.872 605 G HN 0.110 nan 8.290 nan 0.000 0.540 606 I N -0.215 120.430 120.570 0.125 0.000 2.545 606 I HA 0.556 4.725 4.170 -0.002 0.000 0.292 606 I C -0.481 175.738 176.117 0.171 0.000 1.040 606 I CA -0.937 60.472 61.300 0.182 0.000 1.068 606 I CB 1.939 40.031 38.000 0.153 0.000 1.251 606 I HN 0.586 nan 8.210 nan 0.000 0.424 607 L N 7.386 128.736 121.223 0.213 0.000 2.298 607 L HA 0.527 4.866 4.340 -0.002 0.000 0.284 607 L C -1.123 175.892 176.870 0.242 0.000 1.013 607 L CA -0.146 54.814 54.840 0.199 0.000 0.824 607 L CB 1.009 43.172 42.059 0.174 0.000 1.221 607 L HN 0.422 nan 8.230 nan 0.000 0.418 608 L N 6.542 127.892 121.223 0.212 0.000 2.265 608 L HA 0.409 4.748 4.340 -0.002 0.000 0.288 608 L C -0.660 176.316 176.870 0.177 0.000 1.058 608 L CA -0.416 54.553 54.840 0.215 0.000 0.809 608 L CB 0.991 43.162 42.059 0.186 0.000 1.179 608 L HN 0.534 nan 8.230 nan 0.000 0.429 609 L N 4.172 125.498 121.223 0.173 0.000 2.280 609 L HA 0.492 4.831 4.340 -0.002 0.000 0.287 609 L C 0.380 177.324 176.870 0.124 0.000 1.023 609 L CA -0.279 54.646 54.840 0.141 0.000 0.819 609 L CB 1.650 43.787 42.059 0.130 0.000 1.212 609 L HN 0.666 nan 8.230 nan 0.000 0.420 610 T N -2.030 112.583 114.554 0.100 0.000 2.910 610 T HA 0.597 4.946 4.350 -0.002 0.000 0.287 610 T C -0.614 174.136 174.700 0.084 0.000 1.050 610 T CA -0.944 61.204 62.100 0.081 0.000 1.011 610 T CB 2.235 71.120 68.868 0.028 0.000 1.195 610 T HN 0.463 nan 8.240 nan 0.000 0.540 614 S N 0.287 115.974 115.700 -0.021 0.000 2.515 614 S HA 0.053 4.522 4.470 -0.002 0.000 0.231 614 S C 2.428 176.815 174.600 -0.356 0.000 0.987 614 S CA 0.640 58.773 58.200 -0.111 0.000 0.936 614 S CB -0.355 62.819 63.200 -0.043 0.000 0.766 614 S HN 0.380 nan 8.310 nan 0.000 0.528 615 L N 1.313 122.277 121.223 -0.432 0.000 2.127 615 L HA -0.152 4.187 4.340 -0.002 0.000 0.211 615 L C 2.233 178.746 176.870 -0.595 0.000 1.089 615 L CA 0.930 55.262 54.840 -0.847 0.000 0.757 615 L CB -0.643 41.163 42.059 -0.421 0.000 0.899 615 L HN 0.256 nan 8.230 nan 0.000 0.434 616 N N -0.076 118.473 118.700 -0.252 0.000 2.244 616 N HA -0.155 4.585 4.740 -0.002 0.000 0.183 616 N C 2.036 177.516 175.510 -0.050 0.000 1.016 616 N CA 1.343 54.331 53.050 -0.105 0.000 0.866 616 N CB -0.094 38.364 38.487 -0.049 0.000 0.980 616 N HN 0.342 nan 8.380 nan 0.000 0.430 617 S N -0.622 115.032 115.700 -0.076 0.000 2.465 617 S HA -0.113 4.356 4.470 -0.002 0.000 0.241 617 S C 1.583 176.299 174.600 0.194 0.000 1.000 617 S CA 0.572 58.793 58.200 0.034 0.000 0.964 617 S CB -0.663 62.552 63.200 0.026 0.000 0.763 617 S HN 0.158 nan 8.310 nan 0.000 0.512 618 F N 2.656 122.631 119.950 0.041 0.000 2.293 618 F HA 0.195 4.721 4.527 -0.002 0.000 0.300 618 F C 2.653 178.526 175.800 0.121 0.000 1.086 618 F CA -0.243 57.822 58.000 0.108 0.000 1.375 618 F CB -1.604 37.522 39.000 0.210 0.000 1.045 618 F HN 0.371 nan 8.300 nan 0.000 0.516 619 G N -0.319 108.641 108.800 0.268 0.000 2.433 619 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.216 619 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.216 619 G C 1.053 176.056 174.900 0.172 0.000 1.186 619 G CA 0.708 45.917 45.100 0.182 0.000 0.779 619 G HN 0.357 nan 8.290 nan 0.000 0.543 623 F N 2.357 122.331 119.950 0.039 0.000 2.095 623 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 623 F C 2.339 178.147 175.800 0.013 0.000 1.104 623 F CA 2.189 60.200 58.000 0.018 0.000 1.232 623 F CB 0.072 39.078 39.000 0.010 0.000 0.987 623 F HN 0.003 nan 8.300 nan 0.000 0.475 624 E N 0.378 120.511 120.200 -0.111 0.000 2.085 624 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 624 E C 2.173 178.655 176.600 -0.196 0.000 0.994 624 E CA 1.713 57.992 56.400 -0.203 0.000 0.801 624 E CB -0.570 29.112 29.700 -0.031 0.000 0.743 624 E HN 0.688 nan 8.360 nan 0.000 0.453 625 E N -0.067 120.078 120.200 -0.093 0.000 2.076 625 E HA -0.096 4.253 4.350 -0.002 0.000 0.190 625 E C 1.831 178.377 176.600 -0.090 0.000 0.979 625 E CA 1.586 57.952 56.400 -0.057 0.000 0.807 625 E CB 0.206 29.927 29.700 0.035 0.000 0.761 625 E HN 0.277 nan 8.360 nan 0.000 0.454 626 T N -4.228 110.265 114.554 -0.102 0.000 2.990 626 T HA 0.280 4.629 4.350 -0.002 0.000 0.249 626 T C 1.494 176.112 174.700 -0.137 0.000 1.039 626 T CA 0.641 62.685 62.100 -0.093 0.000 1.036 626 T CB 0.724 69.560 68.868 -0.053 0.000 0.994 626 T HN 0.300 nan 8.240 nan 0.000 0.489 627 G N 1.778 110.412 108.800 -0.277 0.000 2.184 627 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.264 627 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.264 627 G C 0.059 174.933 174.900 -0.043 0.000 0.975 627 G CA 0.141 45.022 45.100 -0.365 0.000 0.642 627 G HN 0.585 nan 8.290 nan 0.000 0.536 628 I N 1.578 122.182 120.570 0.057 0.000 2.416 628 I HA 0.196 4.365 4.170 -0.002 0.000 0.288 628 I C 1.312 177.621 176.117 0.320 0.000 1.051 628 I CA -0.474 60.917 61.300 0.152 0.000 1.375 628 I CB 0.627 38.678 38.000 0.086 0.000 1.407 628 I HN 0.155 nan 8.210 nan 0.000 0.516 629 R N 4.636 125.294 120.500 0.265 0.000 2.502 629 R HA 0.195 4.534 4.340 -0.002 0.000 0.292 629 R C -0.330 176.025 176.300 0.090 0.000 0.998 629 R CA 0.273 56.460 56.100 0.146 0.000 1.056 629 R CB 0.047 30.370 30.300 0.039 0.000 0.939 629 R HN 0.547 nan 8.270 nan 0.000 0.411 630 T N 3.417 117.991 114.554 0.034 0.000 2.886 630 T HA 0.349 4.698 4.350 -0.002 0.000 0.292 630 T C -0.492 174.191 174.700 -0.028 0.000 1.012 630 T CA -1.023 61.106 62.100 0.049 0.000 0.982 630 T CB 2.034 70.969 68.868 0.112 0.000 1.018 630 T HN 0.267 nan 8.240 nan 0.000 0.451 631 K N 1.478 121.881 120.400 0.005 0.000 2.259 631 K HA 0.819 5.138 4.320 -0.002 0.000 0.252 631 K C -0.902 175.764 176.600 0.110 0.000 0.936 631 K CA -0.826 55.450 56.287 -0.020 0.000 0.810 631 K CB 2.582 35.032 32.500 -0.082 0.000 1.143 631 K HN 0.721 nan 8.250 nan 0.000 0.427 632 A N 3.566 126.463 122.820 0.128 0.000 2.355 632 A HA 0.733 5.052 4.320 -0.002 0.000 0.317 632 A C -0.713 176.968 177.584 0.163 0.000 1.094 632 A CA -0.746 51.376 52.037 0.141 0.000 0.764 632 A CB 0.617 19.675 19.000 0.098 0.000 1.230 632 A HN 0.683 nan 8.150 nan 0.000 0.448 633 I N 1.661 122.308 120.570 0.128 0.000 2.447 633 I HA 0.342 4.511 4.170 -0.002 0.000 0.287 633 I C 0.441 176.575 176.117 0.028 0.000 1.023 633 I CA -0.298 61.036 61.300 0.057 0.000 1.083 633 I CB 2.362 40.403 38.000 0.069 0.000 1.245 633 I HN 0.706 nan 8.210 nan 0.000 0.434 637 S N 0.770 116.490 115.700 0.033 0.000 2.751 637 S HA 0.816 5.285 4.470 -0.002 0.000 0.310 637 S C 0.488 175.075 174.600 -0.023 0.000 1.128 637 S CA -0.501 57.694 58.200 -0.008 0.000 0.931 637 S CB 1.232 64.401 63.200 -0.051 0.000 1.177 637 S HN 0.775 nan 8.310 nan 0.000 0.530 641 V N 2.336 122.250 119.914 0.000 0.000 2.287 641 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 641 V C 2.539 178.632 176.094 -0.000 0.000 1.053 641 V CA 2.421 64.728 62.300 0.012 0.000 1.027 641 V CB -0.615 31.216 31.823 0.013 0.000 0.646 641 V HN 0.358 nan 8.190 nan 0.000 0.447 642 L N 0.385 121.600 121.223 -0.012 0.000 1.989 642 L HA -0.224 4.115 4.340 -0.002 0.000 0.211 642 L C 2.466 179.329 176.870 -0.012 0.000 1.071 642 L CA 2.509 57.340 54.840 -0.015 0.000 0.749 642 L CB -0.835 41.211 42.059 -0.022 0.000 0.890 642 L HN 0.462 nan 8.230 nan 0.000 0.431 643 E N -0.864 119.326 120.200 -0.018 0.000 2.058 643 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 643 E C 2.099 178.702 176.600 0.004 0.000 0.997 643 E CA 1.340 57.733 56.400 -0.012 0.000 0.801 643 E CB -0.249 29.437 29.700 -0.023 0.000 0.746 643 E HN 0.631 nan 8.360 nan 0.000 0.450 644 A N 1.220 124.049 122.820 0.014 0.000 1.883 644 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 644 A C 2.150 179.746 177.584 0.021 0.000 1.186 644 A CA 1.515 53.571 52.037 0.031 0.000 0.624 644 A CB -0.583 18.446 19.000 0.048 0.000 0.822 644 A HN 0.326 nan 8.150 nan 0.000 0.444 645 I N -0.593 119.982 120.570 0.008 0.000 2.252 645 I HA -0.100 4.069 4.170 -0.002 0.000 0.245 645 I C 1.753 177.869 176.117 -0.002 0.000 1.102 645 I CA 0.793 62.091 61.300 -0.003 0.000 1.385 645 I CB -1.236 36.757 38.000 -0.013 0.000 1.064 645 I HN 0.391 nan 8.210 nan 0.000 0.414 649 S N 0.959 116.661 115.700 0.004 0.000 2.474 649 S HA -0.011 4.458 4.470 -0.002 0.000 0.235 649 S C 1.320 175.921 174.600 0.003 0.000 0.997 649 S CA 1.674 59.874 58.200 -0.001 0.000 0.949 649 S CB -0.627 62.570 63.200 -0.005 0.000 0.766 649 S HN 1.646 nan 8.310 nan 0.000 0.517 650 V N -2.715 117.203 119.914 0.006 0.000 3.376 650 V HA 0.716 4.835 4.120 -0.002 0.000 0.313 650 V C 1.301 177.401 176.094 0.011 0.000 1.393 650 V CA -0.044 62.260 62.300 0.007 0.000 1.125 650 V CB -0.885 30.942 31.823 0.006 0.000 1.037 650 V HN 0.717 nan 8.190 nan 0.000 0.440 651 G N 1.026 109.834 108.800 0.014 0.000 2.136 651 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 651 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 651 G C 0.261 175.173 174.900 0.021 0.000 0.989 651 G CA 0.087 45.197 45.100 0.017 0.000 0.682 651 G HN 0.586 nan 8.290 nan 0.000 0.522 652 R N 0.960 121.474 120.500 0.023 0.000 2.679 652 R HA 0.388 4.727 4.340 -0.002 0.000 0.268 652 R C 1.238 177.559 176.300 0.035 0.000 1.044 652 R CA 0.563 56.680 56.100 0.028 0.000 1.105 652 R CB 0.437 30.755 30.300 0.030 0.000 0.989 652 R HN 0.803 nan 8.270 nan 0.000 0.447 653 S N 1.211 116.933 115.700 0.036 0.000 2.593 653 S HA 0.018 4.487 4.470 -0.002 0.000 0.269 653 S C 1.376 176.007 174.600 0.053 0.000 1.334 653 S CA -0.763 57.461 58.200 0.039 0.000 1.015 653 S CB 0.713 63.932 63.200 0.031 0.000 0.912 653 S HN 0.558 nan 8.310 nan 0.000 0.541 654 L N 1.153 122.408 121.223 0.052 0.000 2.043 654 L HA -0.086 4.253 4.340 -0.002 0.000 0.212 654 L C 2.283 179.205 176.870 0.086 0.000 1.075 654 L CA 2.081 56.961 54.840 0.067 0.000 0.752 654 L CB -1.343 40.740 42.059 0.040 0.000 0.891 654 L HN 0.860 nan 8.230 nan 0.000 0.432 655 E N -0.369 119.863 120.200 0.053 0.000 2.072 655 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 655 E C 1.922 178.588 176.600 0.111 0.000 0.985 655 E CA 1.379 57.818 56.400 0.065 0.000 0.801 655 E CB -0.281 29.432 29.700 0.022 0.000 0.750 655 E HN 0.520 nan 8.360 nan 0.000 0.452 656 D N 0.007 120.455 120.400 0.080 0.000 2.117 656 D HA -0.093 4.546 4.640 -0.002 0.000 0.198 656 D C 1.960 178.312 176.300 0.086 0.000 0.982 656 D CA 0.755 54.799 54.000 0.073 0.000 0.828 656 D CB -0.177 40.653 40.800 0.049 0.000 0.967 656 D HN 0.183 nan 8.370 nan 0.000 0.464 657 I N -0.079 120.548 120.570 0.096 0.000 2.179 657 I HA -0.302 3.867 4.170 -0.002 0.000 0.242 657 I C 2.298 178.490 176.117 0.126 0.000 1.088 657 I CA 0.988 62.346 61.300 0.096 0.000 1.357 657 I CB -0.287 37.772 38.000 0.098 0.000 1.051 657 I HN -0.010 nan 8.210 nan 0.000 0.409 658 Y N 1.375 121.699 120.300 0.040 0.000 2.181 658 Y HA -0.336 4.213 4.550 -0.002 0.000 0.288 658 Y C 2.790 178.717 175.900 0.046 0.000 1.146 658 Y CA 2.090 60.216 58.100 0.043 0.000 1.164 658 Y CB -0.251 38.224 38.460 0.026 0.000 0.982 658 Y HN 0.183 nan 8.280 nan 0.000 0.515 659 Q N 0.015 119.913 119.800 0.163 0.000 2.046 659 Q HA -0.217 4.123 4.340 -0.002 0.000 0.200 659 Q C 1.909 177.921 176.000 0.021 0.000 0.975 659 Q CA 1.730 57.583 55.803 0.082 0.000 0.836 659 Q CB -0.281 28.512 28.738 0.092 0.000 0.896 659 Q HN 0.557 nan 8.270 nan 0.000 0.428 660 N N 0.334 119.052 118.700 0.029 0.000 2.223 660 N HA -0.123 4.616 4.740 -0.002 0.000 0.185 660 N C 1.913 177.423 175.510 0.000 0.000 1.016 660 N CA 1.215 54.273 53.050 0.014 0.000 0.863 660 N CB -0.064 38.434 38.487 0.018 0.000 0.983 660 N HN 0.348 nan 8.380 nan 0.000 0.429 661 I N 1.302 121.868 120.570 -0.007 0.000 2.252 661 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 661 I C 2.742 178.906 176.117 0.079 0.000 1.102 661 I CA 0.856 62.166 61.300 0.016 0.000 1.385 661 I CB -0.229 37.788 38.000 0.028 0.000 1.064 661 I HN 0.171 nan 8.210 nan 0.000 0.414 662 Q N 1.271 121.041 119.800 -0.048 0.000 2.096 662 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 662 Q C 2.358 178.390 176.000 0.054 0.000 0.982 662 Q CA 1.677 57.464 55.803 -0.026 0.000 0.850 662 Q CB -0.069 28.587 28.738 -0.137 0.000 0.901 662 Q HN 0.499 nan 8.270 nan 0.000 0.422 663 L N 0.128 121.365 121.223 0.023 0.000 2.083 663 L HA -0.181 4.158 4.340 -0.002 0.000 0.209 663 L C 2.559 179.439 176.870 0.017 0.000 1.083 663 L CA 1.099 55.951 54.840 0.021 0.000 0.752 663 L CB -0.276 41.788 42.059 0.009 0.000 0.899 663 L HN 0.180 nan 8.230 nan 0.000 0.433 664 S N -0.548 115.149 115.700 -0.005 0.000 2.356 664 S HA -0.129 4.340 4.470 -0.002 0.000 0.223 664 S C 1.793 176.335 174.600 -0.096 0.000 1.032 664 S CA 1.250 59.403 58.200 -0.078 0.000 1.005 664 S CB -0.348 62.760 63.200 -0.155 0.000 0.867 664 S HN 0.219 nan 8.310 nan 0.000 0.449 665 F N 2.243 122.162 119.950 -0.050 0.000 2.095 665 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 665 F C 2.590 178.371 175.800 -0.032 0.000 1.104 665 F CA 1.189 59.162 58.000 -0.044 0.000 1.232 665 F CB -0.457 38.505 39.000 -0.063 0.000 0.987 665 F HN 0.174 nan 8.300 nan 0.000 0.475 666 E N -0.203 120.084 120.200 0.145 0.000 2.085 666 E HA -0.172 4.177 4.350 -0.002 0.000 0.194 666 E C 2.328 178.957 176.600 0.048 0.000 0.994 666 E CA 1.559 58.002 56.400 0.073 0.000 0.801 666 E CB -0.679 29.045 29.700 0.040 0.000 0.743 666 E HN 0.327 nan 8.360 nan 0.000 0.453 667 S N 0.955 116.671 115.700 0.028 0.000 2.370 667 S HA -0.127 4.342 4.470 -0.002 0.000 0.226 667 S C 2.315 176.927 174.600 0.020 0.000 1.033 667 S CA 1.168 59.377 58.200 0.015 0.000 1.011 667 S CB -0.286 62.910 63.200 -0.007 0.000 0.852 667 S HN 0.063 nan 8.310 nan 0.000 0.457 668 V N 1.408 121.327 119.914 0.009 0.000 2.427 668 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 668 V C 2.298 178.425 176.094 0.055 0.000 1.051 668 V CA 1.200 63.507 62.300 0.012 0.000 1.048 668 V CB -0.680 31.126 31.823 -0.028 0.000 0.666 668 V HN 0.333 nan 8.190 nan 0.000 0.456 669 V N 0.224 120.184 119.914 0.077 0.000 2.332 669 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 669 V C 2.632 178.793 176.094 0.113 0.000 1.055 669 V CA 2.377 64.729 62.300 0.088 0.000 1.038 669 V CB -0.802 31.062 31.823 0.069 0.000 0.651 669 V HN 0.497 nan 8.190 nan 0.000 0.450 670 R N 0.130 120.688 120.500 0.097 0.000 2.073 670 R HA -0.157 4.182 4.340 -0.002 0.000 0.229 670 R C 2.256 178.652 176.300 0.160 0.000 1.120 670 R CA 1.861 58.045 56.100 0.141 0.000 0.967 670 R CB -0.219 30.132 30.300 0.085 0.000 0.862 670 R HN 0.620 nan 8.270 nan 0.000 0.436 671 E N 0.468 120.721 120.200 0.089 0.000 2.058 671 E HA -0.237 4.112 4.350 -0.002 0.000 0.194 671 E C 2.254 178.886 176.600 0.054 0.000 0.997 671 E CA 1.725 58.158 56.400 0.055 0.000 0.801 671 E CB -0.058 29.657 29.700 0.026 0.000 0.746 671 E HN 0.449 nan 8.360 nan 0.000 0.450 672 Q N -0.358 119.484 119.800 0.070 0.000 2.084 672 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 672 Q C 2.057 178.107 176.000 0.084 0.000 0.978 672 Q CA 1.331 57.173 55.803 0.064 0.000 0.844 672 Q CB -0.226 28.554 28.738 0.071 0.000 0.898 672 Q HN 0.267 nan 8.270 nan 0.000 0.426 673 F N 1.537 121.490 119.950 0.005 0.000 2.095 673 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 673 F C 2.039 177.840 175.800 0.002 0.000 1.104 673 F CA 1.655 59.658 58.000 0.004 0.000 1.232 673 F CB -0.055 38.948 39.000 0.005 0.000 0.987 673 F HN -0.125 nan 8.300 nan 0.000 0.475 674 R N -0.265 120.141 120.500 -0.156 0.000 2.115 674 R HA -0.099 4.240 4.340 -0.002 0.000 0.230 674 R C 2.359 178.533 176.300 -0.210 0.000 1.111 674 R CA 1.422 57.372 56.100 -0.251 0.000 0.976 674 R CB -0.610 29.659 30.300 -0.052 0.000 0.870 674 R HN 0.257 nan 8.270 nan 0.000 0.445 675 S N 0.613 116.240 115.700 -0.122 0.000 2.383 675 S HA -0.126 4.343 4.470 -0.002 0.000 0.227 675 S C 1.984 176.518 174.600 -0.110 0.000 1.026 675 S CA 1.482 59.628 58.200 -0.090 0.000 0.981 675 S CB -0.123 63.050 63.200 -0.045 0.000 0.818 675 S HN 0.477 nan 8.310 nan 0.000 0.472 676 S N 1.551 117.171 115.700 -0.134 0.000 2.500 676 S HA 0.064 4.533 4.470 -0.002 0.000 0.239 676 S C 1.605 176.107 174.600 -0.165 0.000 0.989 676 S CA 0.544 58.671 58.200 -0.122 0.000 0.951 676 S CB -0.548 62.599 63.200 -0.089 0.000 0.759 676 S HN 0.433 nan 8.310 nan 0.000 0.523 677 L N 0.423 121.501 121.223 -0.242 0.000 2.162 677 L HA 0.140 4.479 4.340 -0.002 0.000 0.205 677 L C 2.314 179.105 176.870 -0.131 0.000 1.086 677 L CA 0.911 55.613 54.840 -0.230 0.000 0.778 677 L CB -1.077 40.791 42.059 -0.318 0.000 0.928 677 L HN 0.597 nan 8.230 nan 0.000 0.446 678 Q N 0.000 119.734 119.800 -0.110 0.000 2.315 678 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 678 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 678 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 678 Q HN 0.000 nan 8.270 nan 0.000 0.481