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 3nar_1_B DATA FIRST_RESID 662 DATA SEQUENCE GKICKKTPEQ LHMLKSAFVR TQWPSPEEYD KLAKESGLAR TDIVSWFGDT DATA SEQUENCE RYAWKNGNLK WYYYYQSANS 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 662 G HA2 0.000 nan 3.960 nan 0.000 0.000 662 G HA3 0.000 3.969 3.960 0.015 0.000 0.000 662 G C 0.000 174.904 174.900 0.006 0.000 0.000 662 G CA 0.000 45.103 45.100 0.005 0.000 0.000 663 K N 1.485 121.889 120.400 0.008 0.000 2.509 663 K HA 0.557 4.886 4.320 0.015 0.000 0.266 663 K C 0.403 177.012 176.600 0.015 0.000 0.987 663 K CA -0.990 55.303 56.287 0.011 0.000 0.868 663 K CB 1.453 33.959 32.500 0.010 0.000 1.421 663 K HN -0.047 nan 8.250 nan 0.000 0.444 664 I N 0.304 120.885 120.570 0.018 0.000 2.127 664 I HA -0.167 4.012 4.170 0.015 0.000 0.241 664 I C 1.372 177.506 176.117 0.029 0.000 1.075 664 I CA 0.828 62.142 61.300 0.023 0.000 1.334 664 I CB -0.716 37.300 38.000 0.027 0.000 1.040 664 I HN 0.582 nan 8.210 nan 0.000 0.405 665 C N 1.485 120.804 119.300 0.031 0.000 2.405 665 C HA 0.208 4.676 4.460 0.015 0.000 0.365 665 C C 1.898 176.902 174.990 0.023 0.000 1.233 665 C CA -0.609 58.432 59.018 0.037 0.000 2.230 665 C CB 0.661 28.428 27.740 0.046 0.000 2.443 665 C HN 0.365 nan 8.230 nan 0.000 0.556 666 K N 1.629 122.042 120.400 0.023 0.000 2.379 666 K HA 0.082 4.411 4.320 0.015 0.000 0.194 666 K C 0.250 176.848 176.600 -0.004 0.000 1.031 666 K CA 0.454 56.747 56.287 0.010 0.000 1.037 666 K CB 0.230 32.737 32.500 0.012 0.000 0.824 666 K HN 0.595 nan 8.250 nan 0.000 0.516 667 K N 1.825 122.219 120.400 -0.010 0.000 2.174 667 K HA 0.073 4.402 4.320 0.015 0.000 0.275 667 K C 0.292 176.870 176.600 -0.037 0.000 1.015 667 K CA -0.288 55.974 56.287 -0.041 0.000 0.933 667 K CB 1.270 33.721 32.500 -0.082 0.000 1.025 667 K HN 0.006 nan 8.250 nan 0.000 0.463 668 T N -0.628 113.899 114.554 -0.045 0.000 2.828 668 T HA 0.148 4.507 4.350 0.015 0.000 0.290 668 T C -1.827 172.845 174.700 -0.047 0.000 1.019 668 T CA -1.716 60.362 62.100 -0.037 0.000 1.031 668 T CB 0.905 69.753 68.868 -0.033 0.000 1.001 668 T HN 0.217 nan 8.240 nan 0.000 0.531 669 P HA -0.089 nan 4.420 nan 0.000 0.216 669 P C 1.490 178.769 177.300 -0.035 0.000 1.150 669 P CA 1.007 64.083 63.100 -0.041 0.000 0.837 669 P CB 0.064 31.740 31.700 -0.041 0.000 0.786 670 E N -0.044 120.136 120.200 -0.033 0.000 2.038 670 E HA -0.263 4.096 4.350 0.015 0.000 0.195 670 E C 2.038 178.627 176.600 -0.018 0.000 1.000 670 E CA 1.374 57.766 56.400 -0.014 0.000 0.803 670 E CB -0.253 29.435 29.700 -0.020 0.000 0.750 670 E HN 0.286 nan 8.360 nan 0.000 0.448 671 Q N 0.162 119.927 119.800 -0.060 0.000 2.084 671 Q HA -0.156 4.193 4.340 0.015 0.000 0.202 671 Q C 2.492 178.374 176.000 -0.196 0.000 0.978 671 Q CA 1.297 57.033 55.803 -0.111 0.000 0.844 671 Q CB -0.097 28.573 28.738 -0.114 0.000 0.898 671 Q HN 0.347 nan 8.270 nan 0.000 0.426 672 L N -0.381 120.730 121.223 -0.187 0.000 2.042 672 L HA -0.246 4.103 4.340 0.015 0.000 0.210 672 L C 2.491 179.213 176.870 -0.247 0.000 1.076 672 L CA 1.464 56.144 54.840 -0.267 0.000 0.749 672 L CB -0.439 41.531 42.059 -0.148 0.000 0.893 672 L HN 0.328 nan 8.230 nan 0.000 0.432 673 H N -0.252 118.691 119.070 -0.213 0.000 2.387 673 H HA -0.176 4.380 4.556 -0.001 0.000 0.299 673 H C 2.220 177.456 175.328 -0.153 0.000 1.099 673 H CA 1.798 57.744 56.048 -0.170 0.000 1.315 673 H CB 0.046 29.752 29.762 -0.094 0.000 1.380 673 H HN 0.186 nan 8.280 nan 0.000 0.513 674 M N -0.709 118.790 119.600 -0.169 0.000 2.132 674 M HA -0.100 4.389 4.480 0.015 0.000 0.263 674 M C 2.204 178.375 176.300 -0.215 0.000 1.065 674 M CA 1.235 56.429 55.300 -0.176 0.000 1.122 674 M CB -0.093 32.447 32.600 -0.099 0.000 1.365 674 M HN 0.247 nan 8.290 nan 0.000 0.411 675 L N -0.046 120.966 121.223 -0.352 0.000 2.046 675 L HA -0.217 4.132 4.340 0.015 0.000 0.208 675 L C 2.468 179.154 176.870 -0.306 0.000 1.077 675 L CA 1.319 55.858 54.840 -0.500 0.000 0.747 675 L CB -0.710 40.550 42.059 -1.331 0.000 0.896 675 L HN 0.283 nan 8.230 nan 0.000 0.432 676 K N -0.239 119.944 120.400 -0.362 0.000 2.063 676 K HA -0.143 4.186 4.320 0.015 0.000 0.208 676 K C 2.307 178.798 176.600 -0.183 0.000 1.048 676 K CA 1.700 57.758 56.287 -0.381 0.000 0.928 676 K CB -0.196 31.763 32.500 -0.902 0.000 0.713 676 K HN 0.170 nan 8.250 nan 0.000 0.442 677 S N 0.785 116.382 115.700 -0.173 0.000 2.382 677 S HA -0.143 4.336 4.470 0.015 0.000 0.228 677 S C 2.073 176.722 174.600 0.081 0.000 1.027 677 S CA 1.254 59.449 58.200 -0.008 0.000 0.991 677 S CB -0.154 62.999 63.200 -0.078 0.000 0.823 677 S HN 0.437 nan 8.310 nan 0.000 0.469 678 A N 0.532 123.409 122.820 0.094 0.000 1.929 678 A HA 0.040 4.369 4.320 0.015 0.000 0.216 678 A C 1.866 179.630 177.584 0.300 0.000 1.176 678 A CA 0.975 53.130 52.037 0.198 0.000 0.628 678 A CB -0.736 18.423 19.000 0.266 0.000 0.816 678 A HN 0.499 nan 8.150 nan 0.000 0.444 679 F N 0.685 120.708 119.950 0.122 0.000 2.186 679 F HA -0.128 4.398 4.527 -0.002 0.000 0.299 679 F C 2.143 177.994 175.800 0.085 0.000 1.090 679 F CA 1.730 59.747 58.000 0.029 0.000 1.307 679 F CB -0.062 38.874 39.000 -0.107 0.000 1.019 679 F HN 0.030 nan 8.300 nan 0.000 0.489 680 V N 1.023 121.102 119.914 0.276 0.000 2.343 680 V HA -0.292 3.837 4.120 0.015 0.000 0.247 680 V C 2.427 178.588 176.094 0.113 0.000 1.051 680 V CA 2.204 64.670 62.300 0.276 0.000 1.036 680 V CB -0.717 31.294 31.823 0.314 0.000 0.654 680 V HN 0.283 nan 8.190 nan 0.000 0.451 681 R N -0.393 120.164 120.500 0.095 0.000 2.066 681 R HA -0.025 4.324 4.340 0.015 0.000 0.232 681 R C 1.082 177.393 176.300 0.018 0.000 1.131 681 R CA 1.549 57.683 56.100 0.057 0.000 0.955 681 R CB -0.200 30.138 30.300 0.063 0.000 0.851 681 R HN 0.487 nan 8.270 nan 0.000 0.432 682 T N -1.377 113.175 114.554 -0.003 0.000 2.993 682 T HA 0.093 4.452 4.350 0.015 0.000 0.312 682 T C -0.315 174.309 174.700 -0.127 0.000 1.115 682 T CA -0.636 61.445 62.100 -0.031 0.000 1.027 682 T CB 2.298 71.169 68.868 0.005 0.000 1.116 682 T HN 0.099 nan 8.240 nan 0.000 0.464 683 Q N 2.393 122.059 119.800 -0.222 0.000 2.398 683 Q HA 0.178 4.527 4.340 0.015 0.000 0.204 683 Q C -0.651 175.143 176.000 -0.344 0.000 0.932 683 Q CA 0.530 56.026 55.803 -0.513 0.000 0.916 683 Q CB 0.408 28.840 28.738 -0.510 0.000 1.024 683 Q HN 0.715 nan 8.270 nan 0.000 0.504 684 W N 1.475 122.763 121.300 -0.021 0.000 2.423 684 W HA 0.375 5.046 4.660 0.018 0.000 0.286 684 W C -2.442 173.959 176.519 -0.196 0.000 1.001 684 W CA -1.952 55.368 57.345 -0.041 0.000 1.643 684 W CB 1.045 30.500 29.460 -0.008 0.000 1.593 684 W HN -0.006 nan 8.180 nan 0.000 0.403 685 P HA 0.112 nan 4.420 nan 0.000 0.271 685 P C 0.447 177.486 177.300 -0.435 0.000 1.216 685 P CA 0.032 62.778 63.100 -0.590 0.000 0.776 685 P CB 0.928 31.815 31.700 -1.355 0.000 0.881 686 S N 3.257 118.814 115.700 -0.238 0.000 2.589 686 S HA 0.141 4.620 4.470 0.015 0.000 0.265 686 S C -1.588 172.980 174.600 -0.053 0.000 1.342 686 S CA -0.674 57.472 58.200 -0.090 0.000 1.005 686 S CB -0.427 62.742 63.200 -0.051 0.000 0.909 686 S HN 0.262 nan 8.310 nan 0.000 0.555 687 P HA -0.094 nan 4.420 nan 0.000 0.218 687 P C 1.370 178.724 177.300 0.091 0.000 1.148 687 P CA 1.346 64.531 63.100 0.141 0.000 0.822 687 P CB 0.030 31.787 31.700 0.095 0.000 0.784 688 E N 0.037 120.255 120.200 0.030 0.000 2.107 688 E HA -0.190 4.169 4.350 0.015 0.000 0.191 688 E C 1.779 178.377 176.600 -0.004 0.000 0.982 688 E CA 0.933 57.343 56.400 0.016 0.000 0.809 688 E CB -0.205 29.496 29.700 0.003 0.000 0.756 688 E HN 0.245 nan 8.360 nan 0.000 0.459 689 E N -0.619 119.543 120.200 -0.064 0.000 2.110 689 E HA -0.195 4.164 4.350 0.015 0.000 0.193 689 E C 1.766 178.304 176.600 -0.102 0.000 0.988 689 E CA 1.020 57.351 56.400 -0.116 0.000 0.804 689 E CB -0.091 29.482 29.700 -0.212 0.000 0.745 689 E HN 0.351 nan 8.360 nan 0.000 0.458 690 Y N 1.504 121.761 120.300 -0.073 0.000 2.181 690 Y HA -0.201 4.358 4.550 0.015 0.000 0.288 690 Y C 1.947 177.826 175.900 -0.035 0.000 1.146 690 Y CA 1.307 59.360 58.100 -0.078 0.000 1.164 690 Y CB -0.407 38.002 38.460 -0.085 0.000 0.982 690 Y HN 0.022 nan 8.280 nan 0.000 0.515 691 D N -0.158 120.324 120.400 0.137 0.000 2.104 691 D HA -0.196 4.453 4.640 0.015 0.000 0.194 691 D C 2.138 178.469 176.300 0.052 0.000 0.994 691 D CA 1.577 55.622 54.000 0.075 0.000 0.830 691 D CB -0.297 40.533 40.800 0.051 0.000 0.959 691 D HN 0.254 nan 8.370 nan 0.000 0.452 692 K N 0.078 120.501 120.400 0.038 0.000 2.026 692 K HA -0.144 4.185 4.320 0.015 0.000 0.208 692 K C 1.892 178.511 176.600 0.030 0.000 1.048 692 K CA 0.757 57.058 56.287 0.024 0.000 0.929 692 K CB -0.122 32.383 32.500 0.009 0.000 0.713 692 K HN -0.017 nan 8.250 nan 0.000 0.439 693 L N 1.117 122.367 121.223 0.045 0.000 2.083 693 L HA -0.113 4.236 4.340 0.015 0.000 0.209 693 L C 2.472 179.373 176.870 0.052 0.000 1.083 693 L CA 1.955 56.830 54.840 0.059 0.000 0.752 693 L CB -1.075 41.048 42.059 0.107 0.000 0.899 693 L HN 0.289 nan 8.230 nan 0.000 0.433 694 A N -0.899 121.958 122.820 0.062 0.000 1.877 694 A HA -0.229 4.100 4.320 0.015 0.000 0.216 694 A C 2.373 179.969 177.584 0.020 0.000 1.186 694 A CA 1.682 53.742 52.037 0.038 0.000 0.620 694 A CB -0.401 18.622 19.000 0.038 0.000 0.822 694 A HN 0.364 nan 8.150 nan 0.000 0.443 695 K N -0.489 119.923 120.400 0.021 0.000 2.057 695 K HA -0.157 4.172 4.320 0.015 0.000 0.207 695 K C 1.959 178.564 176.600 0.008 0.000 1.049 695 K CA 1.666 57.960 56.287 0.013 0.000 0.931 695 K CB -0.171 32.337 32.500 0.013 0.000 0.714 695 K HN 0.611 nan 8.250 nan 0.000 0.440 696 E N 0.051 120.257 120.200 0.009 0.000 2.216 696 E HA -0.091 4.268 4.350 0.015 0.000 0.192 696 E C 1.905 178.503 176.600 -0.004 0.000 0.988 696 E CA 1.286 57.688 56.400 0.004 0.000 0.834 696 E CB 0.228 29.931 29.700 0.006 0.000 0.772 696 E HN 0.294 nan 8.360 nan 0.000 0.479 697 S N -1.472 114.223 115.700 -0.008 0.000 2.492 697 S HA 0.199 4.678 4.470 0.015 0.000 0.218 697 S C 1.740 176.327 174.600 -0.022 0.000 1.016 697 S CA 0.413 58.598 58.200 -0.024 0.000 0.916 697 S CB 0.805 63.980 63.200 -0.042 0.000 0.791 697 S HN 0.318 nan 8.310 nan 0.000 0.513 698 G N 1.328 110.121 108.800 -0.011 0.000 2.212 698 G HA2 -0.257 3.712 3.960 0.015 0.000 0.266 698 G HA3 -0.257 3.712 3.960 0.015 0.000 0.266 698 G C 0.061 174.954 174.900 -0.012 0.000 0.978 698 G CA 0.480 45.574 45.100 -0.010 0.000 0.632 698 G HN 0.543 nan 8.290 nan 0.000 0.537 699 L N 1.030 122.243 121.223 -0.017 0.000 2.467 699 L HA 0.533 4.882 4.340 0.015 0.000 0.270 699 L C 1.340 178.208 176.870 -0.003 0.000 1.205 699 L CA -0.091 54.739 54.840 -0.016 0.000 0.828 699 L CB 0.740 42.781 42.059 -0.030 0.000 1.101 699 L HN 0.365 nan 8.230 nan 0.000 0.479 700 A N 2.471 125.290 122.820 -0.002 0.000 2.440 700 A HA 0.171 4.500 4.320 0.015 0.000 0.251 700 A C 1.260 178.841 177.584 -0.004 0.000 1.089 700 A CA -0.242 51.794 52.037 -0.002 0.000 0.779 700 A CB 0.325 19.323 19.000 -0.003 0.000 1.022 700 A HN 0.934 nan 8.150 nan 0.000 0.492 701 R N 1.044 121.538 120.500 -0.012 0.000 2.119 701 R HA -0.191 4.158 4.340 0.015 0.000 0.246 701 R C 2.093 178.340 176.300 -0.090 0.000 1.146 701 R CA 2.542 58.619 56.100 -0.038 0.000 0.962 701 R CB -0.525 29.752 30.300 -0.039 0.000 0.863 701 R HN 0.949 nan 8.270 nan 0.000 0.442 702 T N -1.711 112.804 114.554 -0.064 0.000 2.915 702 T HA -0.088 4.270 4.350 0.015 0.000 0.269 702 T C 1.149 175.833 174.700 -0.027 0.000 1.071 702 T CA 1.427 63.487 62.100 -0.066 0.000 1.132 702 T CB -0.204 68.641 68.868 -0.038 0.000 0.878 702 T HN 0.220 nan 8.240 nan 0.000 0.479 703 D N 1.215 121.618 120.400 0.006 0.000 2.194 703 D HA 0.141 4.790 4.640 0.015 0.000 0.204 703 D C 2.036 178.409 176.300 0.121 0.000 0.964 703 D CA 0.508 54.541 54.000 0.055 0.000 0.846 703 D CB -0.265 40.560 40.800 0.041 0.000 0.962 703 D HN 0.442 nan 8.370 nan 0.000 0.490 704 I N 0.284 120.911 120.570 0.096 0.000 2.252 704 I HA -0.191 3.987 4.170 0.015 0.000 0.245 704 I C 2.278 178.584 176.117 0.316 0.000 1.102 704 I CA 0.537 61.977 61.300 0.233 0.000 1.385 704 I CB -0.187 37.939 38.000 0.209 0.000 1.064 704 I HN -0.116 nan 8.210 nan 0.000 0.414 705 V N 0.320 120.184 119.914 -0.084 0.000 2.332 705 V HA -0.279 3.850 4.120 0.015 0.000 0.248 705 V C 2.535 178.677 176.094 0.080 0.000 1.055 705 V CA 2.196 64.339 62.300 -0.263 0.000 1.038 705 V CB -0.591 30.934 31.823 -0.497 0.000 0.651 705 V HN 0.374 nan 8.190 nan 0.000 0.450 706 S N -1.768 113.990 115.700 0.097 0.000 2.383 706 S HA -0.215 4.264 4.470 0.015 0.000 0.227 706 S C 1.482 176.191 174.600 0.182 0.000 1.026 706 S CA 1.457 59.723 58.200 0.110 0.000 0.981 706 S CB -0.415 62.830 63.200 0.075 0.000 0.818 706 S HN 0.782 nan 8.310 nan 0.000 0.472 707 W N 1.423 122.778 121.300 0.092 0.000 2.358 707 W HA -0.112 4.547 4.660 -0.001 0.000 0.303 707 W C 1.449 177.999 176.519 0.051 0.000 1.208 707 W CA 1.094 58.475 57.345 0.060 0.000 1.274 707 W CB -0.467 29.030 29.460 0.062 0.000 1.138 707 W HN 0.220 nan 8.180 nan 0.000 0.515 708 F N 0.444 120.537 119.950 0.238 0.000 2.171 708 F HA -0.046 4.495 4.527 0.023 0.000 0.300 708 F C 2.556 178.282 175.800 -0.124 0.000 1.090 708 F CA 1.983 60.044 58.000 0.102 0.000 1.293 708 F CB -1.099 38.078 39.000 0.296 0.000 1.013 708 F HN -0.032 nan 8.300 nan 0.000 0.486 709 G N -0.692 108.152 108.800 0.072 0.000 2.394 709 G HA2 -0.194 3.775 3.960 0.015 0.000 0.215 709 G HA3 -0.194 3.775 3.960 0.015 0.000 0.215 709 G C 1.384 176.240 174.900 -0.074 0.000 1.165 709 G CA 0.893 45.983 45.100 -0.018 0.000 0.784 709 G HN 0.201 nan 8.290 nan 0.000 0.535 710 D N 0.512 120.826 120.400 -0.145 0.000 2.117 710 D HA -0.076 4.573 4.640 0.015 0.000 0.197 710 D C 2.723 178.846 176.300 -0.296 0.000 0.987 710 D CA 1.531 55.422 54.000 -0.182 0.000 0.829 710 D CB -0.570 40.101 40.800 -0.216 0.000 0.961 710 D HN 0.232 nan 8.370 nan 0.000 0.460 711 T N 0.885 115.054 114.554 -0.641 0.000 2.737 711 T HA -0.077 4.282 4.350 0.015 0.000 0.265 711 T C 2.020 176.386 174.700 -0.555 0.000 1.038 711 T CA 0.725 62.281 62.100 -0.907 0.000 1.144 711 T CB -0.011 67.770 68.868 -1.811 0.000 0.866 711 T HN 0.121 nan 8.240 nan 0.000 0.434 712 R N -0.232 120.096 120.500 -0.287 0.000 2.091 712 R HA -0.120 4.229 4.340 0.015 0.000 0.238 712 R C 2.319 178.645 176.300 0.044 0.000 1.136 712 R CA 1.615 57.705 56.100 -0.017 0.000 0.959 712 R CB -0.509 29.763 30.300 -0.047 0.000 0.856 712 R HN 0.491 nan 8.270 nan 0.000 0.437 713 Y N 0.842 121.085 120.300 -0.095 0.000 2.145 713 Y HA -0.218 4.341 4.550 0.016 0.000 0.286 713 Y C 2.300 178.154 175.900 -0.077 0.000 1.145 713 Y CA 1.515 59.577 58.100 -0.063 0.000 1.148 713 Y CB -0.198 38.219 38.460 -0.071 0.000 0.981 713 Y HN 0.070 nan 8.280 nan 0.000 0.507 714 A N 0.656 123.417 122.820 -0.097 0.000 1.972 714 A HA -0.241 4.088 4.320 0.015 0.000 0.219 714 A C 2.239 179.729 177.584 -0.157 0.000 1.169 714 A CA 1.455 53.394 52.037 -0.162 0.000 0.635 714 A CB -1.600 17.320 19.000 -0.132 0.000 0.810 714 A HN 0.883 nan 8.150 nan 0.000 0.446 715 W N 0.771 121.879 121.300 -0.320 0.000 2.381 715 W HA -0.151 4.526 4.660 0.028 0.000 0.301 715 W C 1.702 178.112 176.519 -0.182 0.000 1.205 715 W CA 1.659 58.855 57.345 -0.248 0.000 1.285 715 W CB -0.115 29.211 29.460 -0.224 0.000 1.133 715 W HN 0.285 nan 8.180 nan 0.000 0.521 716 K N 0.267 120.506 120.400 -0.267 0.000 2.280 716 K HA -0.183 4.146 4.320 0.015 0.000 0.202 716 K C 1.134 177.481 176.600 -0.422 0.000 1.047 716 K CA 1.472 57.542 56.287 -0.361 0.000 0.942 716 K CB -0.258 32.117 32.500 -0.208 0.000 0.739 716 K HN 0.043 nan 8.250 nan 0.000 0.457 717 N N -1.088 117.343 118.700 -0.448 0.000 2.230 717 N HA 0.082 4.831 4.740 0.015 0.000 0.202 717 N C 0.215 175.541 175.510 -0.307 0.000 1.119 717 N CA 0.573 53.389 53.050 -0.392 0.000 0.851 717 N CB 1.396 39.600 38.487 -0.471 0.000 0.990 717 N HN 0.246 nan 8.380 nan 0.000 0.497 718 G N 0.373 108.957 108.800 -0.359 0.000 2.159 718 G HA2 -0.271 3.698 3.960 0.015 0.000 0.256 718 G HA3 -0.271 3.698 3.960 0.015 0.000 0.256 718 G C 0.267 175.059 174.900 -0.180 0.000 0.977 718 G CA -0.070 44.848 45.100 -0.304 0.000 0.652 718 G HN 0.365 nan 8.290 nan 0.000 0.531 719 N N -0.262 118.351 118.700 -0.145 0.000 2.380 719 N HA 0.329 5.078 4.740 0.015 0.000 0.255 719 N C 0.105 175.584 175.510 -0.052 0.000 1.158 719 N CA 0.124 53.130 53.050 -0.073 0.000 0.878 719 N CB 0.814 39.260 38.487 -0.068 0.000 1.138 719 N HN 0.405 nan 8.380 nan 0.000 0.509 720 L N 0.420 121.624 121.223 -0.031 0.000 2.669 720 L HA 0.263 4.612 4.340 0.015 0.000 0.273 720 L C 1.002 177.806 176.870 -0.110 0.000 1.441 720 L CA -0.030 54.702 54.840 -0.179 0.000 0.745 720 L CB 0.525 42.421 42.059 -0.271 0.000 1.044 720 L HN -0.215 nan 8.230 nan 0.000 0.523 721 K N 0.255 120.674 120.400 0.032 0.000 2.209 721 K HA -0.127 4.202 4.320 0.015 0.000 0.204 721 K C 1.636 178.375 176.600 0.231 0.000 1.048 721 K CA 2.143 58.508 56.287 0.129 0.000 0.940 721 K CB -0.087 32.538 32.500 0.207 0.000 0.729 721 K HN 0.763 nan 8.250 nan 0.000 0.451 722 W N 0.039 121.543 121.300 0.341 0.000 2.342 722 W HA -0.246 4.369 4.660 -0.075 0.000 0.297 722 W C 1.546 178.274 176.519 0.349 0.000 1.213 722 W CA 0.382 57.970 57.345 0.405 0.000 1.251 722 W CB -1.075 28.563 29.460 0.297 0.000 1.136 722 W HN 0.045 nan 8.180 nan 0.000 0.526 723 Y N 1.486 121.443 120.300 -0.572 0.000 2.181 723 Y HA -0.287 4.277 4.550 0.024 0.000 0.288 723 Y C 2.852 178.586 175.900 -0.276 0.000 1.146 723 Y CA 1.996 59.686 58.100 -0.684 0.000 1.164 723 Y CB -1.520 36.109 38.460 -1.384 0.000 0.982 723 Y HN 0.033 nan 8.280 nan 0.000 0.515 724 Y N -0.510 119.582 120.300 -0.346 0.000 2.114 724 Y HA -0.325 4.249 4.550 0.040 0.000 0.284 724 Y C 1.977 177.753 175.900 -0.206 0.000 1.143 724 Y CA 2.209 60.130 58.100 -0.299 0.000 1.135 724 Y CB -1.055 37.266 38.460 -0.231 0.000 0.980 724 Y HN 0.140 nan 8.280 nan 0.000 0.499 725 Y N -1.459 118.919 120.300 0.131 0.000 2.293 725 Y HA -0.220 4.262 4.550 -0.113 0.000 0.291 725 Y C 2.318 178.238 175.900 0.033 0.000 1.137 725 Y CA 1.393 59.527 58.100 0.057 0.000 1.202 725 Y CB -1.340 37.258 38.460 0.230 0.000 0.990 725 Y HN 0.218 nan 8.280 nan 0.000 0.537 726 Y N 0.330 120.701 120.300 0.118 0.000 2.097 726 Y HA -0.343 4.331 4.550 0.207 0.000 0.282 726 Y C 2.582 178.430 175.900 -0.086 0.000 1.152 726 Y CA 1.889 60.035 58.100 0.076 0.000 1.136 726 Y CB -0.409 38.171 38.460 0.200 0.000 0.975 726 Y HN 0.118 nan 8.280 nan 0.000 0.498 727 Q N -1.125 118.613 119.800 -0.103 0.000 2.170 727 Q HA -0.215 4.134 4.340 0.015 0.000 0.203 727 Q C 2.522 178.393 176.000 -0.215 0.000 0.976 727 Q CA 1.632 57.299 55.803 -0.226 0.000 0.858 727 Q CB -0.247 28.242 28.738 -0.414 0.000 0.907 727 Q HN 0.295 nan 8.270 nan 0.000 0.433 728 S N -0.198 115.331 115.700 -0.285 0.000 2.368 728 S HA -0.124 4.355 4.470 0.015 0.000 0.224 728 S C 1.941 176.486 174.600 -0.091 0.000 1.029 728 S CA 1.012 59.079 58.200 -0.221 0.000 0.988 728 S CB -0.165 62.892 63.200 -0.239 0.000 0.838 728 S HN 0.470 nan 8.310 nan 0.000 0.462 729 A N 1.486 124.269 122.820 -0.062 0.000 1.933 729 A HA -0.040 4.289 4.320 0.015 0.000 0.218 729 A C 1.735 179.289 177.584 -0.051 0.000 1.175 729 A CA 1.637 53.642 52.037 -0.054 0.000 0.628 729 A CB -0.817 18.132 19.000 -0.084 0.000 0.814 729 A HN 0.776 nan 8.150 nan 0.000 0.444 730 N N 0.184 118.854 118.700 -0.050 0.000 2.398 730 N HA 0.034 4.783 4.740 0.015 0.000 0.188 730 N C 0.691 176.181 175.510 -0.034 0.000 1.122 730 N CA 0.292 53.323 53.050 -0.032 0.000 0.866 730 N CB 0.120 38.602 38.487 -0.009 0.000 0.970 730 N HN 0.573 nan 8.380 nan 0.000 0.462 731 S N 0.000 115.672 115.700 -0.046 0.000 2.498 731 S HA 0.000 4.479 4.470 0.015 0.000 0.327 731 S CA 0.000 58.176 58.200 -0.039 0.000 1.107 731 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 731 S HN 0.000 nan 8.310 nan 0.000 0.517