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_A DATA FIRST_RESID 541 DATA SEQUENCE SNANVGVFVL XHGDSTASSX LKTAQELLGT SIGTAXNXPL TXEVQTXYEQ DATA SEQUENCE LRNQVITQKE SLNNGILLLT DXGSLNSFGN XLFEETGIRT KAITXTSTXI DATA SEQUENCE VLEAIRXASV GRSLEDIYQN IQLSFESVVR EQFRS 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 0.000 174.607 174.600 0.011 0.000 1.055 541 S CA 0.000 58.207 58.200 0.011 0.000 1.107 541 S CB 0.000 63.206 63.200 0.009 0.000 0.593 542 N N 1.820 120.527 118.700 0.010 0.000 2.353 542 N HA 0.460 5.201 4.740 0.002 0.000 0.185 542 N C 0.659 176.176 175.510 0.010 0.000 1.098 542 N CA 0.477 53.533 53.050 0.009 0.000 0.872 542 N CB 0.494 38.986 38.487 0.007 0.000 0.970 542 N HN 0.613 nan 8.380 nan 0.000 0.467 543 A N 1.093 123.921 122.820 0.013 0.000 2.520 543 A HA 0.064 4.385 4.320 0.002 0.000 0.245 543 A C 0.101 177.695 177.584 0.016 0.000 1.072 543 A CA -0.188 51.858 52.037 0.016 0.000 0.761 543 A CB 0.095 19.108 19.000 0.022 0.000 1.004 543 A HN 0.197 nan 8.150 nan 0.000 0.499 544 N N 0.914 119.622 118.700 0.012 0.000 2.479 544 N HA 0.181 4.922 4.740 0.002 0.000 0.257 544 N C 0.067 175.590 175.510 0.021 0.000 1.232 544 N CA -0.302 52.755 53.050 0.012 0.000 0.920 544 N CB 0.684 39.172 38.487 0.002 0.000 1.105 544 N HN 0.385 nan 8.380 nan 0.000 0.444 545 V N 0.850 120.780 119.914 0.026 0.000 2.617 545 V HA 0.067 4.188 4.120 0.002 0.000 0.304 545 V C 1.303 177.423 176.094 0.043 0.000 1.040 545 V CA 0.042 62.367 62.300 0.042 0.000 1.149 545 V CB 0.031 31.879 31.823 0.042 0.000 0.914 545 V HN 0.708 nan 8.190 nan 0.000 0.487 546 G N 4.712 113.563 108.800 0.085 0.000 2.338 546 G HA2 0.464 4.425 3.960 0.002 0.000 0.295 546 G HA3 0.464 4.425 3.960 0.002 0.000 0.295 546 G C -0.590 174.379 174.900 0.116 0.000 1.132 546 G CA -0.297 44.851 45.100 0.080 0.000 0.922 546 G HN 0.580 nan 8.290 nan 0.000 0.427 547 V N 3.166 123.045 119.914 -0.057 0.000 2.394 547 V HA 0.484 4.605 4.120 0.002 0.000 0.282 547 V C -0.619 175.376 176.094 -0.165 0.000 1.031 547 V CA -0.451 61.849 62.300 -0.001 0.000 0.881 547 V CB 0.887 32.697 31.823 -0.022 0.000 0.982 547 V HN 0.579 nan 8.190 nan 0.000 0.451 548 F N 3.279 123.237 119.950 0.013 0.000 2.477 548 F HA 0.551 5.079 4.527 0.001 0.000 0.335 548 F C -0.056 175.749 175.800 0.008 0.000 1.130 548 F CA -0.855 57.151 58.000 0.010 0.000 0.948 548 F CB 2.080 41.091 39.000 0.017 0.000 1.154 548 F HN 0.177 nan 8.300 nan 0.000 0.439 549 V N 5.812 125.799 119.914 0.122 0.000 2.333 549 V HA 0.452 4.573 4.120 0.002 0.000 0.274 549 V C 0.019 176.152 176.094 0.064 0.000 1.028 549 V CA -0.469 61.872 62.300 0.068 0.000 0.851 549 V CB 0.691 32.528 31.823 0.022 0.000 1.000 549 V HN 0.583 nan 8.190 nan 0.000 0.456 553 G N 2.123 110.998 108.800 0.125 0.000 2.353 553 G HA2 -0.099 3.862 3.960 0.002 0.000 0.424 553 G HA3 -0.099 3.862 3.960 0.002 0.000 0.424 553 G C -0.087 174.844 174.900 0.052 0.000 1.320 553 G CA -0.183 44.965 45.100 0.080 0.000 0.995 553 G HN 0.385 nan 8.290 nan 0.000 0.580 554 D N -0.243 120.181 120.400 0.040 0.000 2.117 554 D HA 0.031 4.672 4.640 0.002 0.000 0.198 554 D C 2.268 178.582 176.300 0.024 0.000 0.982 554 D CA 2.429 56.447 54.000 0.030 0.000 0.828 554 D CB 0.022 40.837 40.800 0.025 0.000 0.967 554 D HN 0.965 nan 8.370 nan 0.000 0.464 555 S N -2.518 113.195 115.700 0.022 0.000 3.088 555 S HA 0.131 4.602 4.470 0.002 0.000 0.249 555 S C 1.200 175.809 174.600 0.014 0.000 0.877 555 S CA -0.383 57.826 58.200 0.016 0.000 1.184 555 S CB 0.098 63.306 63.200 0.014 0.000 1.170 555 S HN -0.096 nan 8.310 nan 0.000 0.603 556 T N 2.753 117.318 114.554 0.018 0.000 2.674 556 T HA 0.007 4.359 4.350 0.002 0.000 0.265 556 T C 2.233 176.939 174.700 0.010 0.000 1.039 556 T CA 1.805 63.915 62.100 0.017 0.000 1.150 556 T CB -0.678 68.204 68.868 0.024 0.000 0.864 556 T HN 0.662 nan 8.240 nan 0.000 0.427 557 A N 2.164 124.987 122.820 0.004 0.000 1.858 557 A HA -0.137 4.184 4.320 0.002 0.000 0.216 557 A C 2.640 180.225 177.584 0.001 0.000 1.190 557 A CA 2.461 54.499 52.037 0.002 0.000 0.617 557 A CB -1.111 17.888 19.000 -0.001 0.000 0.827 557 A HN 0.611 nan 8.150 nan 0.000 0.443 558 S N -0.317 115.385 115.700 0.002 0.000 2.368 558 S HA -0.070 4.401 4.470 0.002 0.000 0.225 558 S C 1.537 176.136 174.600 -0.001 0.000 1.030 558 S CA 1.014 59.214 58.200 -0.001 0.000 0.999 558 S CB -0.920 62.281 63.200 0.001 0.000 0.844 558 S HN 0.608 nan 8.310 nan 0.000 0.459 562 K N -0.118 120.275 120.400 -0.011 0.000 2.063 562 K HA -0.134 4.187 4.320 0.002 0.000 0.208 562 K C 1.468 178.064 176.600 -0.007 0.000 1.048 562 K CA 2.193 58.474 56.287 -0.010 0.000 0.928 562 K CB -0.113 32.383 32.500 -0.006 0.000 0.713 562 K HN 0.474 nan 8.250 nan 0.000 0.442 563 T N 0.766 115.318 114.554 -0.004 0.000 2.720 563 T HA -0.174 4.177 4.350 0.002 0.000 0.268 563 T C 1.821 176.519 174.700 -0.003 0.000 1.037 563 T CA 1.504 63.603 62.100 -0.002 0.000 1.144 563 T CB -0.285 68.584 68.868 0.002 0.000 0.864 563 T HN 0.433 nan 8.240 nan 0.000 0.444 564 A N 1.158 123.976 122.820 -0.004 0.000 1.873 564 A HA -0.126 4.195 4.320 0.002 0.000 0.215 564 A C 2.292 179.871 177.584 -0.008 0.000 1.186 564 A CA 1.447 53.481 52.037 -0.005 0.000 0.616 564 A CB -0.640 18.357 19.000 -0.005 0.000 0.823 564 A HN 0.533 nan 8.150 nan 0.000 0.442 565 Q N -0.511 119.282 119.800 -0.012 0.000 2.084 565 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 565 Q C 2.009 178.003 176.000 -0.011 0.000 0.978 565 Q CA 1.676 57.470 55.803 -0.015 0.000 0.844 565 Q CB -0.171 28.555 28.738 -0.019 0.000 0.898 565 Q HN 0.760 nan 8.270 nan 0.000 0.426 566 E N 0.464 120.659 120.200 -0.009 0.000 2.072 566 E HA -0.134 4.217 4.350 0.002 0.000 0.191 566 E C 2.034 178.631 176.600 -0.005 0.000 0.985 566 E CA 0.664 57.060 56.400 -0.007 0.000 0.801 566 E CB -0.013 29.684 29.700 -0.005 0.000 0.750 566 E HN 0.304 nan 8.360 nan 0.000 0.452 567 L N 0.443 121.664 121.223 -0.004 0.000 2.131 567 L HA -0.162 4.179 4.340 0.002 0.000 0.210 567 L C 2.089 178.957 176.870 -0.003 0.000 1.092 567 L CA 0.891 55.729 54.840 -0.003 0.000 0.759 567 L CB -0.039 42.019 42.059 -0.002 0.000 0.903 567 L HN 0.156 nan 8.230 nan 0.000 0.435 568 L N -1.436 119.784 121.223 -0.005 0.000 2.590 568 L HA 0.268 4.609 4.340 0.002 0.000 0.227 568 L C 1.219 178.085 176.870 -0.006 0.000 1.099 568 L CA 0.343 55.180 54.840 -0.005 0.000 0.872 568 L CB 0.009 42.065 42.059 -0.005 0.000 1.088 568 L HN 0.320 nan 8.230 nan 0.000 0.479 569 G N 1.293 110.089 108.800 -0.007 0.000 2.272 569 G HA2 -0.260 3.701 3.960 0.002 0.000 0.280 569 G HA3 -0.260 3.701 3.960 0.002 0.000 0.280 569 G C 0.115 175.009 174.900 -0.010 0.000 1.067 569 G CA 0.618 45.714 45.100 -0.008 0.000 0.902 569 G HN 0.290 nan 8.290 nan 0.000 0.500 570 T N -1.580 112.967 114.554 -0.012 0.000 2.906 570 T HA 0.695 5.046 4.350 0.002 0.000 0.295 570 T C 1.176 175.863 174.700 -0.021 0.000 1.061 570 T CA 0.658 62.749 62.100 -0.016 0.000 1.000 570 T CB 1.500 70.358 68.868 -0.017 0.000 1.103 570 T HN 1.110 nan 8.240 nan 0.000 0.486 571 S N 2.671 118.356 115.700 -0.025 0.000 2.554 571 S HA 0.292 4.763 4.470 0.002 0.000 0.226 571 S C 0.815 175.389 174.600 -0.044 0.000 0.980 571 S CA -0.605 57.577 58.200 -0.031 0.000 0.939 571 S CB -0.980 62.204 63.200 -0.026 0.000 0.832 571 S HN 0.775 nan 8.310 nan 0.000 0.486 572 I N -0.610 119.932 120.570 -0.047 0.000 2.945 572 I HA 0.766 4.938 4.170 0.002 0.000 0.292 572 I C 0.614 176.675 176.117 -0.094 0.000 1.093 572 I CA 0.206 61.466 61.300 -0.068 0.000 1.336 572 I CB 0.107 38.074 38.000 -0.056 0.000 1.435 572 I HN 0.355 nan 8.210 nan 0.000 0.593 573 G N 2.306 111.016 108.800 -0.149 0.000 2.629 573 G HA2 0.066 4.027 3.960 0.002 0.000 0.686 573 G HA3 0.066 4.027 3.960 0.002 0.000 0.686 573 G C -0.673 174.073 174.900 -0.257 0.000 1.232 573 G CA -0.481 44.495 45.100 -0.207 0.000 0.803 573 G HN 0.937 nan 8.290 nan 0.000 0.638 574 T N 0.651 114.981 114.554 -0.373 0.000 2.861 574 T HA 0.879 5.230 4.350 0.002 0.000 0.287 574 T C 0.561 175.175 174.700 -0.144 0.000 1.003 574 T CA 0.507 62.422 62.100 -0.307 0.000 0.977 574 T CB 1.719 70.251 68.868 -0.560 0.000 0.996 574 T HN 1.887 nan 8.240 nan 0.000 0.448 580 L N -0.231 121.046 121.223 0.090 0.000 2.191 580 L HA -0.034 4.307 4.340 0.002 0.000 0.212 580 L C 1.529 178.428 176.870 0.048 0.000 1.103 580 L CA 1.685 56.562 54.840 0.061 0.000 0.769 580 L CB -0.867 41.207 42.059 0.024 0.000 0.908 580 L HN 0.690 nan 8.230 nan 0.000 0.438 584 V N 1.264 121.272 119.914 0.157 0.000 2.324 584 V HA -0.309 3.812 4.120 0.002 0.000 0.250 584 V C 2.480 178.738 176.094 0.274 0.000 1.060 584 V CA 2.757 65.207 62.300 0.250 0.000 1.042 584 V CB -0.293 31.660 31.823 0.217 0.000 0.650 584 V HN 0.644 nan 8.190 nan 0.000 0.450 585 Q N -0.313 119.582 119.800 0.158 0.000 2.079 585 Q HA -0.108 4.233 4.340 0.002 0.000 0.200 585 Q C 1.272 177.342 176.000 0.117 0.000 0.974 585 Q CA 1.367 57.241 55.803 0.118 0.000 0.840 585 Q CB -0.071 28.707 28.738 0.066 0.000 0.898 585 Q HN 0.695 nan 8.270 nan 0.000 0.430 589 E N 1.118 121.170 120.200 -0.245 0.000 2.204 589 E HA -0.250 4.102 4.350 0.002 0.000 0.195 589 E C 1.709 178.171 176.600 -0.230 0.000 0.990 589 E CA 1.439 57.693 56.400 -0.244 0.000 0.821 589 E CB -0.008 29.653 29.700 -0.065 0.000 0.750 589 E HN 0.599 nan 8.360 nan 0.000 0.477 590 Q N 0.652 120.362 119.800 -0.151 0.000 2.050 590 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 590 Q C 2.290 178.204 176.000 -0.144 0.000 0.980 590 Q CA 1.089 56.837 55.803 -0.092 0.000 0.840 590 Q CB -0.011 28.717 28.738 -0.017 0.000 0.898 590 Q HN 0.244 nan 8.270 nan 0.000 0.424 591 L N 0.822 121.906 121.223 -0.231 0.000 2.005 591 L HA -0.164 4.177 4.340 0.002 0.000 0.207 591 L C 2.493 179.111 176.870 -0.419 0.000 1.072 591 L CA 1.813 56.471 54.840 -0.303 0.000 0.744 591 L CB -0.677 41.196 42.059 -0.311 0.000 0.895 591 L HN 0.143 nan 8.230 nan 0.000 0.433 592 R N 0.117 120.254 120.500 -0.605 0.000 2.091 592 R HA -0.182 4.159 4.340 0.002 0.000 0.238 592 R C 2.018 178.147 176.300 -0.285 0.000 1.136 592 R CA 1.848 57.632 56.100 -0.527 0.000 0.959 592 R CB -0.902 28.956 30.300 -0.737 0.000 0.856 592 R HN 0.522 nan 8.270 nan 0.000 0.437 593 N N 1.139 119.702 118.700 -0.229 0.000 2.069 593 N HA -0.214 4.527 4.740 0.002 0.000 0.191 593 N C 1.752 177.214 175.510 -0.080 0.000 1.031 593 N CA 1.377 54.352 53.050 -0.124 0.000 0.852 593 N CB -0.403 38.029 38.487 -0.091 0.000 1.018 593 N HN 0.438 nan 8.380 nan 0.000 0.423 594 Q N 0.723 120.483 119.800 -0.066 0.000 2.046 594 Q HA -0.077 4.264 4.340 0.002 0.000 0.200 594 Q C 1.913 177.921 176.000 0.012 0.000 0.975 594 Q CA 1.212 57.022 55.803 0.012 0.000 0.836 594 Q CB 0.040 28.845 28.738 0.112 0.000 0.896 594 Q HN 0.083 nan 8.270 nan 0.000 0.428 595 V N 2.243 122.114 119.914 -0.072 0.000 2.252 595 V HA -0.311 3.810 4.120 0.002 0.000 0.249 595 V C 2.351 178.424 176.094 -0.035 0.000 1.056 595 V CA 2.195 64.450 62.300 -0.075 0.000 1.022 595 V CB -0.831 30.859 31.823 -0.223 0.000 0.641 595 V HN 0.633 nan 8.190 nan 0.000 0.445 596 I N -0.291 120.242 120.570 -0.061 0.000 3.291 596 I HA -0.051 4.120 4.170 0.002 0.000 0.279 596 I C 2.005 178.109 176.117 -0.021 0.000 1.294 596 I CA 1.456 62.731 61.300 -0.042 0.000 1.428 596 I CB -0.740 37.227 38.000 -0.055 0.000 1.070 596 I HN 0.448 nan 8.210 nan 0.000 0.478 597 T N -1.141 113.407 114.554 -0.010 0.000 3.107 597 T HA 0.070 4.421 4.350 0.002 0.000 0.249 597 T C 1.049 175.757 174.700 0.014 0.000 1.096 597 T CA 0.317 62.417 62.100 0.001 0.000 1.012 597 T CB -0.181 68.689 68.868 0.003 0.000 0.977 597 T HN 0.781 nan 8.240 nan 0.000 0.527 598 Q N -0.333 119.481 119.800 0.024 0.000 2.248 598 Q HA 0.403 4.744 4.340 0.002 0.000 0.324 598 Q C 0.647 176.669 176.000 0.038 0.000 0.867 598 Q CA -0.631 55.193 55.803 0.035 0.000 1.101 598 Q CB 0.293 29.064 28.738 0.055 0.000 1.328 598 Q HN 0.158 nan 8.270 nan 0.000 0.408 599 K N 0.841 121.254 120.400 0.022 0.000 2.044 599 K HA -0.174 4.148 4.320 0.002 0.000 0.210 599 K C 1.467 178.083 176.600 0.026 0.000 1.049 599 K CA 1.776 58.075 56.287 0.020 0.000 0.927 599 K CB 0.186 32.690 32.500 0.007 0.000 0.713 599 K HN 0.290 nan 8.250 nan 0.000 0.443 600 E N 0.455 120.668 120.200 0.021 0.000 2.150 600 E HA -0.118 4.233 4.350 0.002 0.000 0.193 600 E C 2.055 178.670 176.600 0.026 0.000 0.985 600 E CA 1.320 57.732 56.400 0.021 0.000 0.814 600 E CB -0.153 29.556 29.700 0.015 0.000 0.752 600 E HN 0.331 nan 8.360 nan 0.000 0.466 601 S N 0.125 115.843 115.700 0.030 0.000 2.507 601 S HA -0.046 4.426 4.470 0.002 0.000 0.235 601 S C 1.645 176.274 174.600 0.047 0.000 0.988 601 S CA 0.492 58.712 58.200 0.033 0.000 0.944 601 S CB -0.181 63.037 63.200 0.030 0.000 0.762 601 S HN 0.178 nan 8.310 nan 0.000 0.526 602 L N 1.691 122.948 121.223 0.057 0.000 2.910 602 L HA 0.296 4.637 4.340 0.002 0.000 0.252 602 L C 1.283 178.188 176.870 0.057 0.000 1.195 602 L CA -0.097 54.787 54.840 0.075 0.000 1.003 602 L CB -0.119 42.001 42.059 0.102 0.000 1.328 602 L HN 0.309 nan 8.230 nan 0.000 0.540 603 N N -1.350 117.376 118.700 0.042 0.000 2.571 603 N HA -0.138 4.603 4.740 0.002 0.000 0.189 603 N C 0.816 176.348 175.510 0.035 0.000 1.154 603 N CA 0.684 53.756 53.050 0.037 0.000 0.907 603 N CB -0.252 38.252 38.487 0.028 0.000 0.977 603 N HN 0.119 nan 8.380 nan 0.000 0.449 604 N N -0.118 118.604 118.700 0.036 0.000 2.238 604 N HA 0.250 4.991 4.740 0.002 0.000 0.222 604 N C 0.270 175.799 175.510 0.033 0.000 1.133 604 N CA 0.737 53.805 53.050 0.031 0.000 0.854 604 N CB 0.782 39.285 38.487 0.026 0.000 1.041 604 N HN 0.486 nan 8.380 nan 0.000 0.510 605 G N 0.545 109.372 108.800 0.044 0.000 2.655 605 G HA2 -0.148 3.813 3.960 0.002 0.000 0.680 605 G HA3 -0.148 3.813 3.960 0.002 0.000 0.680 605 G C -1.095 173.846 174.900 0.068 0.000 1.302 605 G CA -0.849 44.277 45.100 0.043 0.000 0.872 605 G HN 0.097 nan 8.290 nan 0.000 0.540 606 I N -0.094 120.514 120.570 0.063 0.000 2.533 606 I HA 0.516 4.687 4.170 0.002 0.000 0.290 606 I C -0.606 175.562 176.117 0.084 0.000 1.056 606 I CA -0.885 60.482 61.300 0.112 0.000 1.057 606 I CB 1.879 39.925 38.000 0.076 0.000 1.240 606 I HN 0.567 nan 8.210 nan 0.000 0.423 607 L N 7.749 129.054 121.223 0.137 0.000 2.305 607 L HA 0.568 4.909 4.340 0.002 0.000 0.284 607 L C -1.136 175.832 176.870 0.163 0.000 1.013 607 L CA -0.203 54.704 54.840 0.112 0.000 0.819 607 L CB 1.166 43.288 42.059 0.104 0.000 1.227 607 L HN 0.419 nan 8.230 nan 0.000 0.417 608 L N 6.302 127.598 121.223 0.121 0.000 2.295 608 L HA 0.484 4.825 4.340 0.002 0.000 0.285 608 L C -0.743 176.183 176.870 0.093 0.000 1.035 608 L CA -0.572 54.347 54.840 0.131 0.000 0.806 608 L CB 1.326 43.445 42.059 0.100 0.000 1.214 608 L HN 0.503 nan 8.230 nan 0.000 0.426 609 L N 3.828 125.103 121.223 0.086 0.000 2.294 609 L HA 0.547 4.889 4.340 0.002 0.000 0.283 609 L C 0.122 177.002 176.870 0.017 0.000 1.015 609 L CA -0.289 54.576 54.840 0.042 0.000 0.831 609 L CB 1.657 43.740 42.059 0.039 0.000 1.217 609 L HN 0.685 nan 8.230 nan 0.000 0.420 610 T N -1.996 112.550 114.554 -0.013 0.000 2.887 610 T HA 0.668 5.019 4.350 0.002 0.000 0.292 610 T C -0.827 173.849 174.700 -0.040 0.000 1.087 610 T CA -0.908 61.165 62.100 -0.044 0.000 1.009 610 T CB 2.514 71.336 68.868 -0.077 0.000 1.203 610 T HN 0.458 nan 8.240 nan 0.000 0.518 614 S N 1.251 116.930 115.700 -0.036 0.000 2.383 614 S HA 0.007 4.479 4.470 0.002 0.000 0.229 614 S C 2.299 176.718 174.600 -0.302 0.000 1.030 614 S CA 1.449 59.607 58.200 -0.069 0.000 1.002 614 S CB -0.480 62.720 63.200 -0.000 0.000 0.829 614 S HN 0.299 nan 8.310 nan 0.000 0.467 615 L N 1.604 122.574 121.223 -0.423 0.000 2.376 615 L HA 0.020 4.361 4.340 0.002 0.000 0.219 615 L C 1.807 178.389 176.870 -0.481 0.000 1.133 615 L CA 0.559 54.881 54.840 -0.863 0.000 0.816 615 L CB -0.781 40.953 42.059 -0.543 0.000 0.933 615 L HN 0.286 nan 8.230 nan 0.000 0.449 616 N N -0.239 118.337 118.700 -0.207 0.000 2.459 616 N HA -0.111 4.630 4.740 0.002 0.000 0.181 616 N C 1.941 177.457 175.510 0.009 0.000 1.046 616 N CA 1.355 54.364 53.050 -0.070 0.000 0.904 616 N CB -0.153 38.312 38.487 -0.038 0.000 0.964 616 N HN 0.371 nan 8.380 nan 0.000 0.444 617 S N -0.521 115.208 115.700 0.048 0.000 2.527 617 S HA 0.090 4.561 4.470 0.002 0.000 0.222 617 S C 1.502 176.281 174.600 0.297 0.000 0.985 617 S CA -0.060 58.228 58.200 0.147 0.000 0.921 617 S CB -0.345 62.942 63.200 0.146 0.000 0.772 617 S HN 0.025 nan 8.310 nan 0.000 0.529 618 F N 3.102 123.086 119.950 0.057 0.000 2.216 618 F HA 0.167 4.695 4.527 0.001 0.000 0.300 618 F C 2.565 178.439 175.800 0.123 0.000 1.085 618 F CA -0.049 58.032 58.000 0.134 0.000 1.326 618 F CB -1.436 37.667 39.000 0.172 0.000 1.027 618 F HN 0.356 nan 8.300 nan 0.000 0.497 619 G N -0.515 108.435 108.800 0.251 0.000 2.453 619 G HA2 -0.265 3.697 3.960 0.002 0.000 0.215 619 G HA3 -0.265 3.697 3.960 0.002 0.000 0.215 619 G C 1.150 176.138 174.900 0.148 0.000 1.201 619 G CA 0.567 45.754 45.100 0.146 0.000 0.784 619 G HN 0.268 nan 8.290 nan 0.000 0.545 623 F N 1.770 121.728 119.950 0.013 0.000 2.134 623 F HA -0.063 4.465 4.527 0.001 0.000 0.299 623 F C 2.148 177.945 175.800 -0.006 0.000 1.097 623 F CA 2.269 60.265 58.000 -0.007 0.000 1.264 623 F CB -0.017 38.974 39.000 -0.015 0.000 1.001 623 F HN 0.125 nan 8.300 nan 0.000 0.479 624 E N 0.361 120.435 120.200 -0.210 0.000 2.077 624 E HA -0.264 4.087 4.350 0.002 0.000 0.193 624 E C 2.165 178.618 176.600 -0.245 0.000 0.989 624 E CA 1.565 57.786 56.400 -0.299 0.000 0.800 624 E CB -0.506 29.137 29.700 -0.095 0.000 0.746 624 E HN 0.668 nan 8.360 nan 0.000 0.452 625 E N 0.145 120.268 120.200 -0.127 0.000 2.072 625 E HA -0.112 4.239 4.350 0.002 0.000 0.190 625 E C 1.925 178.462 176.600 -0.104 0.000 0.982 625 E CA 1.678 58.030 56.400 -0.081 0.000 0.803 625 E CB 0.185 29.893 29.700 0.013 0.000 0.755 625 E HN 0.272 nan 8.360 nan 0.000 0.453 626 T N -4.112 110.375 114.554 -0.111 0.000 3.015 626 T HA 0.268 4.619 4.350 0.002 0.000 0.250 626 T C 1.527 176.152 174.700 -0.125 0.000 1.057 626 T CA 0.700 62.745 62.100 -0.092 0.000 1.066 626 T CB 0.672 69.509 68.868 -0.052 0.000 0.959 626 T HN 0.320 nan 8.240 nan 0.000 0.488 627 G N 1.578 110.227 108.800 -0.252 0.000 2.179 627 G HA2 -0.217 3.744 3.960 0.002 0.000 0.260 627 G HA3 -0.217 3.744 3.960 0.002 0.000 0.260 627 G C 0.037 174.949 174.900 0.020 0.000 0.977 627 G CA 0.203 45.139 45.100 -0.273 0.000 0.641 627 G HN 0.670 nan 8.290 nan 0.000 0.533 628 I N 1.130 121.759 120.570 0.098 0.000 2.371 628 I HA 0.290 4.461 4.170 0.002 0.000 0.290 628 I C 1.158 177.470 176.117 0.325 0.000 1.028 628 I CA -0.799 60.602 61.300 0.167 0.000 1.345 628 I CB 1.001 39.050 38.000 0.082 0.000 1.407 628 I HN 0.137 nan 8.210 nan 0.000 0.501 629 R N 4.345 124.987 120.500 0.236 0.000 2.538 629 R HA 0.165 4.507 4.340 0.002 0.000 0.282 629 R C -0.862 175.433 176.300 -0.008 0.000 1.009 629 R CA 0.648 56.780 56.100 0.052 0.000 1.063 629 R CB 0.373 30.646 30.300 -0.045 0.000 0.945 629 R HN 0.630 nan 8.270 nan 0.000 0.414 630 T N 4.961 119.451 114.554 -0.107 0.000 2.916 630 T HA 0.409 4.760 4.350 0.002 0.000 0.298 630 T C -1.038 173.553 174.700 -0.180 0.000 1.031 630 T CA -1.014 61.045 62.100 -0.068 0.000 0.993 630 T CB 1.611 70.498 68.868 0.032 0.000 1.045 630 T HN 0.356 nan 8.240 nan 0.000 0.454 631 K N 1.269 121.562 120.400 -0.178 0.000 2.340 631 K HA 0.913 5.234 4.320 0.002 0.000 0.244 631 K C -0.968 175.574 176.600 -0.096 0.000 0.973 631 K CA -0.946 55.157 56.287 -0.306 0.000 0.828 631 K CB 2.590 34.715 32.500 -0.625 0.000 1.226 631 K HN 0.733 nan 8.250 nan 0.000 0.437 632 A N 2.079 124.882 122.820 -0.029 0.000 2.455 632 A HA 0.717 5.038 4.320 0.002 0.000 0.300 632 A C -1.083 176.590 177.584 0.148 0.000 1.040 632 A CA -0.704 51.375 52.037 0.070 0.000 0.697 632 A CB 0.826 19.855 19.000 0.048 0.000 1.265 632 A HN 0.610 nan 8.150 nan 0.000 0.407 633 I N 1.709 122.332 120.570 0.089 0.000 2.418 633 I HA 0.423 4.594 4.170 0.002 0.000 0.287 633 I C 0.478 176.563 176.117 -0.053 0.000 1.008 633 I CA -0.339 60.966 61.300 0.009 0.000 1.104 633 I CB 2.294 40.282 38.000 -0.020 0.000 1.264 633 I HN 0.706 nan 8.210 nan 0.000 0.438 637 S N 1.295 117.024 115.700 0.049 0.000 2.745 637 S HA 0.845 5.316 4.470 0.002 0.000 0.306 637 S C 0.357 174.984 174.600 0.045 0.000 1.137 637 S CA -0.914 57.321 58.200 0.058 0.000 0.900 637 S CB 1.205 64.458 63.200 0.089 0.000 1.176 637 S HN 0.663 nan 8.310 nan 0.000 0.520 641 V N 2.325 122.253 119.914 0.023 0.000 2.295 641 V HA -0.237 3.884 4.120 0.002 0.000 0.246 641 V C 2.518 178.619 176.094 0.012 0.000 1.049 641 V CA 2.302 64.611 62.300 0.015 0.000 1.024 641 V CB -0.564 31.265 31.823 0.011 0.000 0.648 641 V HN 0.345 nan 8.190 nan 0.000 0.447 642 L N 0.508 121.740 121.223 0.014 0.000 1.971 642 L HA -0.220 4.121 4.340 0.002 0.000 0.215 642 L C 2.503 179.380 176.870 0.012 0.000 1.072 642 L CA 2.114 56.960 54.840 0.011 0.000 0.758 642 L CB -0.887 41.179 42.059 0.012 0.000 0.889 642 L HN 0.386 nan 8.230 nan 0.000 0.433 643 E N -0.586 119.625 120.200 0.018 0.000 2.085 643 E HA -0.253 4.098 4.350 0.002 0.000 0.194 643 E C 2.104 178.716 176.600 0.020 0.000 0.994 643 E CA 1.247 57.659 56.400 0.020 0.000 0.801 643 E CB -0.352 29.364 29.700 0.026 0.000 0.743 643 E HN 0.672 nan 8.360 nan 0.000 0.453 644 A N 1.572 124.405 122.820 0.023 0.000 1.877 644 A HA -0.172 4.149 4.320 0.002 0.000 0.216 644 A C 2.181 179.775 177.584 0.016 0.000 1.186 644 A CA 1.061 53.114 52.037 0.027 0.000 0.620 644 A CB -0.429 18.591 19.000 0.033 0.000 0.822 644 A HN 0.109 nan 8.150 nan 0.000 0.443 645 I N -0.347 120.227 120.570 0.006 0.000 2.226 645 I HA -0.124 4.047 4.170 0.002 0.000 0.245 645 I C 1.758 177.874 176.117 -0.002 0.000 1.100 645 I CA 0.891 62.188 61.300 -0.005 0.000 1.374 645 I CB -1.225 36.767 38.000 -0.013 0.000 1.057 645 I HN 0.425 nan 8.210 nan 0.000 0.413 649 S N 0.941 116.640 115.700 -0.001 0.000 2.423 649 S HA -0.027 4.444 4.470 0.002 0.000 0.231 649 S C 1.430 176.029 174.600 -0.001 0.000 1.014 649 S CA 1.626 59.823 58.200 -0.005 0.000 0.965 649 S CB -0.747 62.448 63.200 -0.008 0.000 0.785 649 S HN 1.593 nan 8.310 nan 0.000 0.495 650 V N -2.035 117.881 119.914 0.003 0.000 3.577 650 V HA 0.680 4.801 4.120 0.002 0.000 0.294 650 V C 1.360 177.458 176.094 0.006 0.000 1.317 650 V CA 0.034 62.337 62.300 0.004 0.000 1.169 650 V CB -1.023 30.803 31.823 0.005 0.000 1.011 650 V HN 0.773 nan 8.190 nan 0.000 0.426 651 G N 0.637 109.442 108.800 0.008 0.000 2.141 651 G HA2 -0.223 3.738 3.960 0.002 0.000 0.242 651 G HA3 -0.223 3.738 3.960 0.002 0.000 0.242 651 G C 0.247 175.155 174.900 0.014 0.000 0.982 651 G CA 0.022 45.128 45.100 0.010 0.000 0.662 651 G HN 0.559 nan 8.290 nan 0.000 0.527 652 R N 1.001 121.511 120.500 0.016 0.000 2.679 652 R HA 0.401 4.742 4.340 0.002 0.000 0.268 652 R C 1.264 177.579 176.300 0.024 0.000 1.044 652 R CA 0.581 56.693 56.100 0.020 0.000 1.105 652 R CB 0.451 30.765 30.300 0.024 0.000 0.989 652 R HN 0.805 nan 8.270 nan 0.000 0.447 653 S N 1.070 116.785 115.700 0.026 0.000 2.614 653 S HA 0.063 4.534 4.470 0.002 0.000 0.265 653 S C 1.334 175.955 174.600 0.035 0.000 1.303 653 S CA -0.783 57.433 58.200 0.026 0.000 1.000 653 S CB 0.800 64.013 63.200 0.023 0.000 0.935 653 S HN 0.541 nan 8.310 nan 0.000 0.551 654 L N 0.997 122.236 121.223 0.027 0.000 2.012 654 L HA -0.068 4.274 4.340 0.002 0.000 0.210 654 L C 2.510 179.411 176.870 0.051 0.000 1.073 654 L CA 1.964 56.820 54.840 0.027 0.000 0.748 654 L CB -1.205 40.847 42.059 -0.011 0.000 0.891 654 L HN 0.811 nan 8.230 nan 0.000 0.431 655 E N -0.231 119.991 120.200 0.037 0.000 2.077 655 E HA -0.216 4.136 4.350 0.002 0.000 0.193 655 E C 1.931 178.602 176.600 0.118 0.000 0.989 655 E CA 1.457 57.902 56.400 0.074 0.000 0.800 655 E CB -0.299 29.425 29.700 0.041 0.000 0.746 655 E HN 0.585 nan 8.360 nan 0.000 0.452 656 D N 0.530 120.976 120.400 0.076 0.000 2.097 656 D HA -0.085 4.556 4.640 0.002 0.000 0.195 656 D C 2.125 178.469 176.300 0.073 0.000 0.989 656 D CA 0.648 54.687 54.000 0.064 0.000 0.827 656 D CB -0.261 40.564 40.800 0.042 0.000 0.966 656 D HN 0.170 nan 8.370 nan 0.000 0.456 657 I N -0.147 120.473 120.570 0.083 0.000 2.179 657 I HA -0.304 3.867 4.170 0.002 0.000 0.242 657 I C 2.269 178.455 176.117 0.115 0.000 1.088 657 I CA 1.006 62.356 61.300 0.083 0.000 1.357 657 I CB -0.333 37.714 38.000 0.079 0.000 1.051 657 I HN 0.024 nan 8.210 nan 0.000 0.409 658 Y N 1.560 121.862 120.300 0.003 0.000 2.128 658 Y HA -0.343 4.208 4.550 0.001 0.000 0.284 658 Y C 2.782 178.684 175.900 0.003 0.000 1.154 658 Y CA 2.147 60.246 58.100 -0.002 0.000 1.149 658 Y CB -0.469 37.985 38.460 -0.010 0.000 0.976 658 Y HN 0.183 nan 8.280 nan 0.000 0.505 659 Q N 0.007 119.823 119.800 0.026 0.000 2.050 659 Q HA -0.271 4.070 4.340 0.002 0.000 0.202 659 Q C 2.102 178.065 176.000 -0.062 0.000 0.980 659 Q CA 1.926 57.691 55.803 -0.063 0.000 0.840 659 Q CB -0.405 28.349 28.738 0.027 0.000 0.898 659 Q HN 0.619 nan 8.270 nan 0.000 0.424 660 N N 0.091 118.783 118.700 -0.013 0.000 2.069 660 N HA -0.169 4.572 4.740 0.002 0.000 0.191 660 N C 1.775 177.279 175.510 -0.010 0.000 1.031 660 N CA 1.861 54.909 53.050 -0.004 0.000 0.852 660 N CB -0.187 38.309 38.487 0.014 0.000 1.018 660 N HN 0.308 nan 8.380 nan 0.000 0.423 661 I N 0.291 120.848 120.570 -0.022 0.000 2.226 661 I HA -0.276 3.895 4.170 0.002 0.000 0.245 661 I C 2.366 178.473 176.117 -0.016 0.000 1.100 661 I CA 1.124 62.416 61.300 -0.012 0.000 1.374 661 I CB -0.376 37.612 38.000 -0.020 0.000 1.057 661 I HN 0.349 nan 8.210 nan 0.000 0.413 662 Q N 0.369 120.095 119.800 -0.123 0.000 2.084 662 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 662 Q C 2.420 178.431 176.000 0.019 0.000 0.978 662 Q CA 1.429 57.170 55.803 -0.103 0.000 0.844 662 Q CB -0.163 28.401 28.738 -0.290 0.000 0.898 662 Q HN 0.530 nan 8.270 nan 0.000 0.426 663 L N 0.238 121.454 121.223 -0.011 0.000 2.046 663 L HA -0.202 4.139 4.340 0.002 0.000 0.208 663 L C 2.279 179.169 176.870 0.033 0.000 1.077 663 L CA 1.158 56.004 54.840 0.010 0.000 0.747 663 L CB -0.123 41.934 42.059 -0.004 0.000 0.896 663 L HN 0.120 nan 8.230 nan 0.000 0.432 664 S N -0.492 115.235 115.700 0.044 0.000 2.368 664 S HA -0.211 4.260 4.470 0.002 0.000 0.225 664 S C 1.682 176.326 174.600 0.074 0.000 1.030 664 S CA 1.530 59.759 58.200 0.048 0.000 0.999 664 S CB -0.505 62.727 63.200 0.053 0.000 0.844 664 S HN 0.498 nan 8.310 nan 0.000 0.459 665 F N 2.661 122.594 119.950 -0.029 0.000 2.102 665 F HA -0.118 4.410 4.527 0.001 0.000 0.298 665 F C 2.526 178.322 175.800 -0.006 0.000 1.105 665 F CA 1.693 59.682 58.000 -0.018 0.000 1.239 665 F CB -0.255 38.730 39.000 -0.025 0.000 0.991 665 F HN 0.112 nan 8.300 nan 0.000 0.474 666 E N -0.252 119.980 120.200 0.053 0.000 2.106 666 E HA -0.195 4.156 4.350 0.002 0.000 0.192 666 E C 2.367 178.916 176.600 -0.084 0.000 0.984 666 E CA 1.217 57.595 56.400 -0.036 0.000 0.806 666 E CB -0.377 29.352 29.700 0.047 0.000 0.750 666 E HN 0.416 nan 8.360 nan 0.000 0.458 667 S N -0.374 115.294 115.700 -0.053 0.000 2.359 667 S HA -0.116 4.355 4.470 0.002 0.000 0.224 667 S C 2.081 176.626 174.600 -0.091 0.000 1.035 667 S CA 1.334 59.502 58.200 -0.054 0.000 1.018 667 S CB -0.118 63.063 63.200 -0.032 0.000 0.876 667 S HN 0.165 nan 8.310 nan 0.000 0.448 668 V N 1.191 121.026 119.914 -0.132 0.000 2.379 668 V HA -0.086 4.036 4.120 0.002 0.000 0.245 668 V C 2.410 178.377 176.094 -0.213 0.000 1.044 668 V CA 1.493 63.697 62.300 -0.159 0.000 1.036 668 V CB -0.662 31.070 31.823 -0.152 0.000 0.664 668 V HN 0.371 nan 8.190 nan 0.000 0.453 669 V N 0.185 119.926 119.914 -0.288 0.000 2.252 669 V HA -0.335 3.786 4.120 0.002 0.000 0.249 669 V C 2.604 178.686 176.094 -0.020 0.000 1.056 669 V CA 2.676 64.863 62.300 -0.187 0.000 1.022 669 V CB -0.757 30.914 31.823 -0.253 0.000 0.641 669 V HN 0.500 nan 8.190 nan 0.000 0.445 670 R N -0.454 120.024 120.500 -0.036 0.000 2.096 670 R HA -0.166 4.175 4.340 0.002 0.000 0.235 670 R C 2.304 178.595 176.300 -0.015 0.000 1.127 670 R CA 1.490 57.597 56.100 0.010 0.000 0.968 670 R CB -0.120 30.175 30.300 -0.007 0.000 0.861 670 R HN 0.479 nan 8.270 nan 0.000 0.440 671 E N 0.520 120.681 120.200 -0.065 0.000 2.106 671 E HA -0.199 4.152 4.350 0.002 0.000 0.192 671 E C 1.842 178.362 176.600 -0.133 0.000 0.984 671 E CA 0.853 57.205 56.400 -0.080 0.000 0.806 671 E CB -0.172 29.480 29.700 -0.081 0.000 0.750 671 E HN 0.446 nan 8.360 nan 0.000 0.458 672 Q N -0.742 118.916 119.800 -0.236 0.000 2.061 672 Q HA -0.134 4.207 4.340 0.002 0.000 0.204 672 Q C 1.009 176.686 176.000 -0.538 0.000 0.984 672 Q CA 1.199 56.723 55.803 -0.466 0.000 0.846 672 Q CB 0.006 28.307 28.738 -0.728 0.000 0.902 672 Q HN 0.232 nan 8.270 nan 0.000 0.421 673 F N -0.816 119.100 119.950 -0.056 0.000 2.641 673 F HA 0.222 4.750 4.527 0.001 0.000 0.302 673 F C 1.848 177.627 175.800 -0.035 0.000 1.098 673 F CA -0.188 57.786 58.000 -0.043 0.000 1.318 673 F CB -0.014 38.958 39.000 -0.046 0.000 1.035 673 F HN 0.003 nan 8.300 nan 0.000 0.551 674 R N 0.985 121.524 120.500 0.065 0.000 2.082 674 R HA -0.058 4.283 4.340 0.002 0.000 0.234 674 R C 1.111 177.432 176.300 0.035 0.000 1.136 674 R CA 1.696 57.819 56.100 0.038 0.000 0.935 674 R CB -0.389 29.911 30.300 0.001 0.000 0.842 674 R HN 0.362 nan 8.270 nan 0.000 0.430 675 S N 0.000 115.711 115.700 0.019 0.000 2.498 675 S HA 0.000 4.471 4.470 0.002 0.000 0.327 675 S CA 0.000 58.208 58.200 0.014 0.000 1.107 675 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 675 S HN 0.000 nan 8.310 nan 0.000 0.517