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 1v05_1_A DATA FIRST_RESID -3 DATA SEQUENCE AMGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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A C 0.000 177.620 177.584 0.061 0.000 1.274 -3 A CA 0.000 52.072 52.037 0.058 0.000 0.836 -3 A CB 0.000 19.038 19.000 0.064 0.000 0.831 -2 M N 1.098 120.724 119.600 0.043 0.000 2.082 -2 M HA -0.112 4.367 4.480 -0.003 0.000 0.258 -2 M C 1.484 177.804 176.300 0.034 0.000 1.069 -2 M CA 2.465 57.785 55.300 0.033 0.000 1.102 -2 M CB -1.011 31.602 32.600 0.022 0.000 1.336 -2 M HN 0.946 nan 8.290 nan 0.000 0.404 2634 D N -0.057 120.555 120.400 0.355 0.000 2.337 2634 D HA 0.614 5.253 4.640 -0.003 0.000 0.238 2634 D C 0.722 177.145 176.300 0.205 0.000 1.331 2634 D CA 0.087 54.217 54.000 0.215 0.000 0.967 2634 D CB 1.210 42.080 40.800 0.117 0.000 1.382 2634 D HN 0.766 nan 8.370 nan 0.000 0.549 2635 A N 2.167 125.157 122.820 0.284 0.000 2.024 2635 A HA -0.138 4.180 4.320 -0.003 0.000 0.220 2635 A C 2.013 179.624 177.584 0.046 0.000 1.164 2635 A CA 1.895 54.057 52.037 0.209 0.000 0.643 2635 A CB -0.394 18.754 19.000 0.247 0.000 0.806 2635 A HN 0.585 nan 8.150 nan 0.000 0.451 2636 S N -0.757 114.970 115.700 0.045 0.000 2.507 2636 S HA -0.057 4.411 4.470 -0.003 0.000 0.235 2636 S C 1.353 175.946 174.600 -0.012 0.000 0.988 2636 S CA 1.107 59.316 58.200 0.015 0.000 0.944 2636 S CB -0.124 63.088 63.200 0.020 0.000 0.762 2636 S HN 0.461 nan 8.310 nan 0.000 0.526 2637 K N 1.141 121.517 120.400 -0.039 0.000 2.374 2637 K HA 0.334 4.652 4.320 -0.003 0.000 0.196 2637 K C -0.018 176.512 176.600 -0.117 0.000 1.023 2637 K CA -0.038 56.211 56.287 -0.063 0.000 1.103 2637 K CB 0.274 32.741 32.500 -0.055 0.000 0.848 2637 K HN 0.313 nan 8.250 nan 0.000 0.528 2638 V N 2.310 122.130 119.914 -0.156 0.000 2.555 2638 V HA 0.070 4.188 4.120 -0.003 0.000 0.286 2638 V C 0.283 176.341 176.094 -0.059 0.000 1.044 2638 V CA -0.413 61.779 62.300 -0.180 0.000 1.026 2638 V CB 1.458 33.151 31.823 -0.217 0.000 0.981 2638 V HN -0.168 nan 8.190 nan 0.000 0.480 2639 V N 4.479 124.371 119.914 -0.038 0.000 2.384 2639 V HA 0.490 4.609 4.120 -0.003 0.000 0.287 2639 V C 0.135 176.258 176.094 0.048 0.000 1.020 2639 V CA -0.298 62.009 62.300 0.012 0.000 0.850 2639 V CB 1.868 33.692 31.823 0.002 0.000 0.987 2639 V HN 0.975 nan 8.190 nan 0.000 0.436 2640 T N 5.821 120.422 114.554 0.078 0.000 2.824 2640 T HA 0.715 5.064 4.350 -0.003 0.000 0.282 2640 T C -0.482 174.241 174.700 0.038 0.000 0.993 2640 T CA -0.630 61.519 62.100 0.082 0.000 0.967 2640 T CB 1.627 70.548 68.868 0.088 0.000 0.960 2640 T HN 0.693 nan 8.240 nan 0.000 0.441 2641 R N 1.204 121.735 120.500 0.052 0.000 2.604 2641 R HA 0.672 5.011 4.340 -0.003 0.000 0.270 2641 R C -1.070 175.277 176.300 0.078 0.000 1.052 2641 R CA -0.375 55.744 56.100 0.032 0.000 0.902 2641 R CB 1.723 32.048 30.300 0.043 0.000 1.233 2641 R HN 1.020 nan 8.270 nan 0.000 0.455 2642 G N 2.914 111.743 108.800 0.047 0.000 2.350 2642 G HA2 0.086 4.044 3.960 -0.003 0.000 0.304 2642 G HA3 0.086 4.044 3.960 -0.003 0.000 0.304 2642 G C -2.792 172.149 174.900 0.068 0.000 1.421 2642 G CA -0.962 44.194 45.100 0.093 0.000 0.934 2642 G HN 0.379 nan 8.290 nan 0.000 0.632 2643 P HA 0.037 nan 4.420 nan 0.000 0.218 2643 P C 1.971 179.323 177.300 0.086 0.000 1.149 2643 P CA 1.708 64.855 63.100 0.078 0.000 0.817 2643 P CB 0.087 31.840 31.700 0.089 0.000 0.785 2644 G N -0.420 108.470 108.800 0.151 0.000 2.625 2644 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.214 2644 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.214 2644 G C 1.298 176.270 174.900 0.120 0.000 1.132 2644 G CA 0.141 45.383 45.100 0.237 0.000 0.782 2644 G HN 0.252 nan 8.290 nan 0.000 0.538 2645 L N 0.943 122.070 121.223 -0.161 0.000 2.376 2645 L HA 0.022 4.361 4.340 -0.003 0.000 0.219 2645 L C 2.602 179.393 176.870 -0.131 0.000 1.133 2645 L CA 1.373 55.943 54.840 -0.451 0.000 0.816 2645 L CB 0.028 41.701 42.059 -0.643 0.000 0.933 2645 L HN 0.437 nan 8.230 nan 0.000 0.449 2646 S N -3.241 112.447 115.700 -0.021 0.000 2.653 2646 S HA 0.132 4.601 4.470 -0.003 0.000 0.259 2646 S C 0.381 174.990 174.600 0.014 0.000 1.076 2646 S CA -0.509 57.705 58.200 0.024 0.000 1.051 2646 S CB 0.740 63.959 63.200 0.032 0.000 0.994 2646 S HN 0.325 nan 8.310 nan 0.000 0.552 2647 Q N 0.058 119.860 119.800 0.004 0.000 2.340 2647 Q HA 0.743 5.081 4.340 -0.003 0.000 0.276 2647 Q C -2.061 173.871 176.000 -0.113 0.000 1.048 2647 Q CA -0.555 55.192 55.803 -0.094 0.000 0.832 2647 Q CB 2.145 30.818 28.738 -0.109 0.000 1.373 2647 Q HN 0.493 nan 8.270 nan 0.000 0.409 2648 A N 2.446 125.100 122.820 -0.277 0.000 2.539 2648 A HA 0.845 5.164 4.320 -0.003 0.000 0.296 2648 A C -1.895 175.411 177.584 -0.463 0.000 1.073 2648 A CA -0.482 51.410 52.037 -0.242 0.000 0.700 2648 A CB 1.052 19.983 19.000 -0.116 0.000 1.296 2648 A HN 0.558 nan 8.150 nan 0.000 0.405 2649 F N 0.866 120.759 119.950 -0.096 0.000 2.495 2649 F HA 0.484 5.010 4.527 -0.002 0.000 0.327 2649 F C 0.422 176.181 175.800 -0.069 0.000 1.103 2649 F CA -0.768 57.194 58.000 -0.063 0.000 0.949 2649 F CB 2.062 41.031 39.000 -0.051 0.000 1.142 2649 F HN 0.317 nan 8.300 nan 0.000 0.457 2650 V N 2.846 122.828 119.914 0.114 0.000 2.617 2650 V HA 0.293 4.411 4.120 -0.003 0.000 0.304 2650 V C 0.998 177.140 176.094 0.079 0.000 1.040 2650 V CA 1.319 63.661 62.300 0.071 0.000 1.149 2650 V CB 0.192 32.054 31.823 0.064 0.000 0.914 2650 V HN 1.108 nan 8.190 nan 0.000 0.487 2651 G N 3.561 112.385 108.800 0.040 0.000 2.176 2651 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.253 2651 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.253 2651 G C 0.038 174.939 174.900 0.002 0.000 0.979 2651 G CA 0.311 45.423 45.100 0.020 0.000 0.641 2651 G HN 0.670 nan 8.290 nan 0.000 0.530 2652 Q N -0.497 119.309 119.800 0.009 0.000 2.416 2652 Q HA 0.583 4.922 4.340 -0.003 0.000 0.279 2652 Q C -0.374 175.597 176.000 -0.049 0.000 1.101 2652 Q CA -0.948 54.842 55.803 -0.021 0.000 0.830 2652 Q CB 1.683 30.413 28.738 -0.014 0.000 1.402 2652 Q HN 0.224 nan 8.270 nan 0.000 0.445 2653 K N 1.791 122.151 120.400 -0.066 0.000 2.276 2653 K HA 0.285 4.603 4.320 -0.003 0.000 0.283 2653 K C -0.665 175.855 176.600 -0.134 0.000 1.044 2653 K CA -0.173 56.056 56.287 -0.097 0.000 0.944 2653 K CB 0.489 32.949 32.500 -0.067 0.000 1.012 2653 K HN 0.399 nan 8.250 nan 0.000 0.472 2654 N N 1.394 119.925 118.700 -0.282 0.000 2.342 2654 N HA 0.317 5.055 4.740 -0.003 0.000 0.293 2654 N C -1.179 174.160 175.510 -0.286 0.000 1.026 2654 N CA -0.456 52.377 53.050 -0.362 0.000 0.857 2654 N CB 2.117 40.142 38.487 -0.769 0.000 1.256 2654 N HN 0.359 nan 8.380 nan 0.000 0.484 2655 S N 0.848 116.526 115.700 -0.037 0.000 2.588 2655 S HA 0.813 5.282 4.470 -0.003 0.000 0.275 2655 S C -1.171 173.553 174.600 0.206 0.000 1.130 2655 S CA -0.745 57.466 58.200 0.019 0.000 0.855 2655 S CB 1.524 64.706 63.200 -0.030 0.000 1.116 2655 S HN 0.553 nan 8.310 nan 0.000 0.472 2656 F N -1.756 118.215 119.950 0.036 0.000 2.773 2656 F HA 0.739 5.265 4.527 -0.002 0.000 0.314 2656 F C -0.948 174.860 175.800 0.014 0.000 1.160 2656 F CA -0.862 57.139 58.000 0.002 0.000 0.920 2656 F CB 0.823 39.794 39.000 -0.049 0.000 1.323 2656 F HN 0.363 nan 8.300 nan 0.000 0.457 2657 T N 1.745 116.406 114.554 0.179 0.000 2.824 2657 T HA 0.642 4.991 4.350 -0.003 0.000 0.280 2657 T C -1.018 173.801 174.700 0.198 0.000 0.995 2657 T CA -0.598 61.564 62.100 0.103 0.000 1.009 2657 T CB 1.655 70.563 68.868 0.067 0.000 0.955 2657 T HN 0.577 nan 8.240 nan 0.000 0.452 2658 V N 3.580 123.601 119.914 0.178 0.000 2.326 2658 V HA 0.321 4.439 4.120 -0.003 0.000 0.281 2658 V C -0.299 175.892 176.094 0.162 0.000 1.015 2658 V CA -0.950 61.465 62.300 0.192 0.000 0.823 2658 V CB 1.313 33.261 31.823 0.209 0.000 1.009 2658 V HN 0.817 nan 8.190 nan 0.000 0.436 2659 D N 3.789 124.231 120.400 0.069 0.000 2.396 2659 D HA 0.245 4.883 4.640 -0.003 0.000 0.225 2659 D C 0.420 176.673 176.300 -0.080 0.000 1.121 2659 D CA -0.261 53.747 54.000 0.013 0.000 0.853 2659 D CB 1.181 41.979 40.800 -0.004 0.000 1.043 2659 D HN 0.533 nan 8.370 nan 0.000 0.500 2660 C N 2.609 121.842 119.300 -0.112 0.000 2.778 2660 C HA 0.085 4.543 4.460 -0.003 0.000 0.294 2660 C C 2.281 177.117 174.990 -0.255 0.000 1.331 2660 C CA 0.136 58.911 59.018 -0.406 0.000 1.741 2660 C CB -1.619 25.670 27.740 -0.752 0.000 2.106 2660 C HN 0.715 nan 8.230 nan 0.000 0.603 2661 S N 1.107 116.742 115.700 -0.109 0.000 2.419 2661 S HA -0.113 4.355 4.470 -0.003 0.000 0.233 2661 S C 1.406 175.984 174.600 -0.036 0.000 1.016 2661 S CA 1.286 59.461 58.200 -0.042 0.000 0.974 2661 S CB -0.168 63.015 63.200 -0.029 0.000 0.786 2661 S HN 0.507 nan 8.310 nan 0.000 0.492 2662 K N 1.028 121.385 120.400 -0.072 0.000 2.397 2662 K HA 0.482 4.800 4.320 -0.003 0.000 0.202 2662 K C 0.967 177.541 176.600 -0.043 0.000 1.022 2662 K CA 0.582 56.844 56.287 -0.042 0.000 1.141 2662 K CB 0.183 32.658 32.500 -0.042 0.000 0.857 2662 K HN 0.472 nan 8.250 nan 0.000 0.514 2663 A N 0.380 123.145 122.820 -0.092 0.000 2.430 2663 A HA 0.532 4.850 4.320 -0.003 0.000 0.243 2663 A C 0.966 178.724 177.584 0.290 0.000 1.254 2663 A CA 0.392 52.388 52.037 -0.069 0.000 0.914 2663 A CB -0.033 18.584 19.000 -0.638 0.000 0.998 2663 A HN 0.319 nan 8.150 nan 0.000 0.515 2664 G N -0.680 108.277 108.800 0.263 0.000 2.498 2664 G HA2 -0.125 3.833 3.960 -0.003 0.000 0.245 2664 G HA3 -0.125 3.833 3.960 -0.003 0.000 0.245 2664 G C -0.121 175.043 174.900 0.439 0.000 1.204 2664 G CA -0.074 45.209 45.100 0.306 0.000 0.933 2664 G HN 0.816 nan 8.290 nan 0.000 0.574 2665 T N 2.095 116.813 114.554 0.273 0.000 2.815 2665 T HA 0.698 5.047 4.350 -0.003 0.000 0.289 2665 T C -0.052 174.532 174.700 -0.193 0.000 1.000 2665 T CA -0.244 61.927 62.100 0.119 0.000 0.958 2665 T CB 1.290 70.186 68.868 0.047 0.000 0.944 2665 T HN 0.821 nan 8.240 nan 0.000 0.442 2666 N N 1.865 120.212 118.700 -0.587 0.000 3.339 2666 N HA 0.379 5.118 4.740 -0.003 0.000 0.275 2666 N C -1.582 173.380 175.510 -0.913 0.000 1.514 2666 N CA -0.758 51.711 53.050 -0.967 0.000 0.879 2666 N CB 1.502 39.030 38.487 -1.597 0.000 1.557 2666 N HN 0.638 nan 8.380 nan 0.000 0.524 2667 M N 0.445 119.639 119.600 -0.678 0.000 2.264 2667 M HA 0.494 4.972 4.480 -0.003 0.000 0.352 2667 M C -0.057 176.081 176.300 -0.271 0.000 1.173 2667 M CA -0.380 54.707 55.300 -0.356 0.000 1.075 2667 M CB 1.609 34.083 32.600 -0.209 0.000 1.621 2667 M HN 0.297 nan 8.290 nan 0.000 0.457 2668 M N 4.645 124.214 119.600 -0.050 0.000 2.144 2668 M HA 0.494 4.972 4.480 -0.003 0.000 0.356 2668 M C -1.686 174.580 176.300 -0.056 0.000 1.217 2668 M CA 0.020 55.361 55.300 0.068 0.000 1.087 2668 M CB 1.049 33.573 32.600 -0.126 0.000 1.609 2668 M HN 0.963 nan 8.290 nan 0.000 0.467 2669 M N 4.705 124.312 119.600 0.012 0.000 2.393 2669 M HA 0.550 5.028 4.480 -0.003 0.000 0.316 2669 M C -1.088 175.239 176.300 0.045 0.000 1.087 2669 M CA -0.928 54.374 55.300 0.003 0.000 0.937 2669 M CB 2.314 34.916 32.600 0.005 0.000 1.668 2669 M HN 0.322 nan 8.290 nan 0.000 0.438 2670 V N 1.430 121.368 119.914 0.040 0.000 2.540 2670 V HA 0.899 5.017 4.120 -0.003 0.000 0.302 2670 V C 0.032 176.161 176.094 0.057 0.000 1.035 2670 V CA -0.574 61.774 62.300 0.079 0.000 0.873 2670 V CB 2.018 33.898 31.823 0.095 0.000 0.992 2670 V HN 1.023 nan 8.190 nan 0.000 0.428 2671 G N 2.494 111.329 108.800 0.059 0.000 2.638 2671 G HA2 0.666 4.624 3.960 -0.003 0.000 0.302 2671 G HA3 0.666 4.624 3.960 -0.003 0.000 0.302 2671 G C -1.687 173.234 174.900 0.035 0.000 1.365 2671 G CA -0.554 44.575 45.100 0.048 0.000 0.987 2671 G HN 0.550 nan 8.290 nan 0.000 0.495 2672 V N 2.805 122.738 119.914 0.032 0.000 2.443 2672 V HA 0.342 4.461 4.120 -0.003 0.000 0.293 2672 V C -0.556 175.627 176.094 0.147 0.000 1.021 2672 V CA -0.950 61.374 62.300 0.040 0.000 0.848 2672 V CB 1.351 33.121 31.823 -0.088 0.000 0.998 2672 V HN 0.861 nan 8.190 nan 0.000 0.424 2673 H N 4.004 123.125 119.070 0.084 0.000 2.594 2673 H HA 0.537 5.091 4.556 -0.003 0.000 0.304 2673 H C 0.044 175.393 175.328 0.034 0.000 1.068 2673 H CA -0.040 56.038 56.048 0.050 0.000 1.308 2673 H CB 1.612 31.380 29.762 0.009 0.000 1.409 2673 H HN 0.768 nan 8.280 nan 0.000 0.460 2674 G N 5.594 114.213 108.800 -0.302 0.000 2.335 2674 G HA2 0.221 4.180 3.960 -0.003 0.000 0.316 2674 G HA3 0.221 4.180 3.960 -0.003 0.000 0.316 2674 G C -1.743 172.755 174.900 -0.670 0.000 1.129 2674 G CA -1.368 43.378 45.100 -0.592 0.000 0.899 2674 G HN 0.532 nan 8.290 nan 0.000 0.448 2675 P HA -0.019 nan 4.420 nan 0.000 0.226 2675 P C 0.930 178.103 177.300 -0.212 0.000 1.153 2675 P CA 1.027 63.966 63.100 -0.269 0.000 0.777 2675 P CB 0.657 32.302 31.700 -0.092 0.000 0.794 2676 K N -1.734 118.533 120.400 -0.222 0.000 2.485 2676 K HA 0.135 4.453 4.320 -0.003 0.000 0.200 2676 K C -0.171 176.374 176.600 -0.091 0.000 1.352 2676 K CA 0.579 56.791 56.287 -0.124 0.000 0.953 2676 K CB 1.054 33.499 32.500 -0.092 0.000 1.387 2676 K HN -0.106 nan 8.250 nan 0.000 0.512 2677 T N 3.178 117.679 114.554 -0.089 0.000 2.928 2677 T HA 0.408 4.757 4.350 -0.003 0.000 0.296 2677 T C -2.837 171.883 174.700 0.034 0.000 1.000 2677 T CA -1.341 60.756 62.100 -0.006 0.000 0.989 2677 T CB 2.116 71.014 68.868 0.050 0.000 1.005 2677 T HN -0.021 nan 8.240 nan 0.000 0.442 2678 P HA 0.289 nan 4.420 nan 0.000 0.272 2678 P C -0.129 177.255 177.300 0.140 0.000 1.240 2678 P CA -0.687 62.450 63.100 0.062 0.000 0.791 2678 P CB 0.441 32.160 31.700 0.032 0.000 0.978 2679 C N 1.427 120.820 119.300 0.155 0.000 2.642 2679 C HA 0.002 4.460 4.460 -0.003 0.000 0.420 2679 C C 2.227 177.282 174.990 0.108 0.000 1.349 2679 C CA 0.432 59.538 59.018 0.147 0.000 1.821 2679 C CB -1.082 26.733 27.740 0.125 0.000 2.637 2679 C HN 0.720 nan 8.230 nan 0.000 0.605 2680 E N 1.843 122.105 120.200 0.102 0.000 2.042 2680 E HA 0.040 4.389 4.350 -0.003 0.000 0.189 2680 E C 0.199 176.845 176.600 0.076 0.000 0.974 2680 E CA 1.360 57.806 56.400 0.076 0.000 0.806 2680 E CB 0.247 29.984 29.700 0.061 0.000 0.769 2680 E HN 0.839 nan 8.360 nan 0.000 0.451 2681 E N -0.561 119.697 120.200 0.096 0.000 2.272 2681 E HA 0.484 4.833 4.350 -0.003 0.000 0.269 2681 E C -1.630 175.064 176.600 0.155 0.000 0.877 2681 E CA -0.789 55.672 56.400 0.102 0.000 0.755 2681 E CB 2.878 32.621 29.700 0.072 0.000 1.192 2681 E HN -0.123 nan 8.360 nan 0.000 0.422 2682 V N 2.910 122.917 119.914 0.156 0.000 2.577 2682 V HA 0.380 4.499 4.120 -0.003 0.000 0.303 2682 V C -1.510 174.710 176.094 0.210 0.000 1.042 2682 V CA -0.858 61.550 62.300 0.181 0.000 0.872 2682 V CB 1.415 33.311 31.823 0.122 0.000 0.998 2682 V HN 0.639 nan 8.190 nan 0.000 0.423 2683 Y N 4.456 124.784 120.300 0.047 0.000 2.386 2683 Y HA 0.759 5.308 4.550 -0.002 0.000 0.334 2683 Y C -1.113 174.792 175.900 0.008 0.000 1.002 2683 Y CA -0.912 57.203 58.100 0.026 0.000 1.068 2683 Y CB 2.123 40.594 38.460 0.019 0.000 1.203 2683 Y HN 0.378 nan 8.280 nan 0.000 0.443 2684 V N 6.955 126.584 119.914 -0.475 0.000 2.407 2684 V HA 0.435 4.554 4.120 -0.003 0.000 0.291 2684 V C -0.776 175.020 176.094 -0.496 0.000 1.018 2684 V CA -1.036 61.035 62.300 -0.382 0.000 0.842 2684 V CB 1.568 33.283 31.823 -0.180 0.000 0.996 2684 V HN 0.688 nan 8.190 nan 0.000 0.426 2685 K N 3.780 123.952 120.400 -0.381 0.000 2.358 2685 K HA 0.401 4.719 4.320 -0.003 0.000 0.260 2685 K C -0.374 176.255 176.600 0.049 0.000 0.956 2685 K CA -0.649 55.500 56.287 -0.230 0.000 0.834 2685 K CB 0.980 33.343 32.500 -0.230 0.000 1.102 2685 K HN 0.917 nan 8.250 nan 0.000 0.431 2686 H N 6.194 125.248 119.070 -0.026 0.000 2.819 2686 H HA 0.071 4.625 4.556 -0.002 0.000 0.303 2686 H C 0.298 175.523 175.328 -0.171 0.000 1.058 2686 H CA -0.228 55.694 56.048 -0.211 0.000 1.471 2686 H CB 0.905 30.562 29.762 -0.176 0.000 1.480 2686 H HN 0.579 nan 8.280 nan 0.000 0.517 2687 M N 3.688 122.959 119.600 -0.547 0.000 2.428 2687 M HA 0.178 4.656 4.480 -0.003 0.000 0.239 2687 M C 0.870 176.847 176.300 -0.538 0.000 1.121 2687 M CA 0.475 55.526 55.300 -0.415 0.000 1.019 2687 M CB -0.135 32.319 32.600 -0.242 0.000 1.485 2687 M HN 0.855 nan 8.290 nan 0.000 0.484 2688 G N 1.735 109.905 108.800 -1.050 0.000 2.640 2688 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.686 2688 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.686 2688 G C 0.075 174.776 174.900 -0.333 0.000 1.229 2688 G CA -0.400 44.321 45.100 -0.632 0.000 0.796 2688 G HN 0.294 nan 8.290 nan 0.000 0.654 2689 N N -0.141 118.536 118.700 -0.038 0.000 2.714 2689 N HA -0.228 4.510 4.740 -0.003 0.000 0.250 2689 N C 0.984 176.537 175.510 0.071 0.000 1.117 2689 N CA 2.100 55.172 53.050 0.037 0.000 0.719 2689 N CB -0.565 37.905 38.487 -0.027 0.000 1.081 2689 N HN 1.660 nan 8.380 nan 0.000 0.557 2690 R N -3.225 117.418 120.500 0.238 0.000 3.651 2690 R HA -0.155 4.184 4.340 -0.003 0.000 0.292 2690 R C -0.769 175.461 176.300 -0.117 0.000 1.161 2690 R CA 1.140 57.255 56.100 0.025 0.000 0.787 2690 R CB -2.125 28.262 30.300 0.145 0.000 1.249 2690 R HN 0.190 nan 8.270 nan 0.000 0.476 2691 V N 1.257 121.050 119.914 -0.202 0.000 2.394 2691 V HA 0.429 4.547 4.120 -0.003 0.000 0.282 2691 V C -0.036 175.891 176.094 -0.279 0.000 1.031 2691 V CA -0.377 61.833 62.300 -0.150 0.000 0.881 2691 V CB 0.834 32.586 31.823 -0.118 0.000 0.982 2691 V HN 0.124 nan 8.190 nan 0.000 0.451 2692 Y N 2.739 123.057 120.300 0.029 0.000 2.429 2692 Y HA 0.470 5.018 4.550 -0.003 0.000 0.342 2692 Y C 0.247 176.103 175.900 -0.073 0.000 1.004 2692 Y CA -0.894 57.205 58.100 -0.001 0.000 1.075 2692 Y CB 1.623 40.093 38.460 0.016 0.000 1.214 2692 Y HN 0.639 nan 8.280 nan 0.000 0.455 2693 N N 1.012 119.733 118.700 0.035 0.000 2.421 2693 N HA 0.580 5.319 4.740 -0.003 0.000 0.285 2693 N C -1.856 173.555 175.510 -0.165 0.000 1.027 2693 N CA -0.344 52.664 53.050 -0.070 0.000 0.918 2693 N CB 1.091 39.549 38.487 -0.049 0.000 1.152 2693 N HN 0.374 nan 8.380 nan 0.000 0.485 2694 V N 2.455 122.152 119.914 -0.362 0.000 2.459 2694 V HA 0.543 4.662 4.120 -0.003 0.000 0.295 2694 V C -0.153 175.748 176.094 -0.321 0.000 1.029 2694 V CA -0.552 61.470 62.300 -0.464 0.000 0.874 2694 V CB 1.586 32.828 31.823 -0.968 0.000 0.985 2694 V HN 0.733 nan 8.190 nan 0.000 0.438 2695 T N 4.732 119.259 114.554 -0.045 0.000 2.886 2695 T HA 0.741 5.089 4.350 -0.003 0.000 0.292 2695 T C -1.176 173.631 174.700 0.179 0.000 1.012 2695 T CA -0.426 61.703 62.100 0.048 0.000 0.982 2695 T CB 1.418 70.345 68.868 0.099 0.000 1.018 2695 T HN 0.716 nan 8.240 nan 0.000 0.451 2696 Y N -0.599 119.725 120.300 0.040 0.000 2.615 2696 Y HA 0.838 5.387 4.550 -0.002 0.000 0.341 2696 Y C -0.459 175.459 175.900 0.030 0.000 1.089 2696 Y CA -1.272 56.858 58.100 0.050 0.000 1.049 2696 Y CB 1.087 39.589 38.460 0.070 0.000 1.296 2696 Y HN 0.666 nan 8.280 nan 0.000 0.470 2697 T N 0.111 114.750 114.554 0.142 0.000 2.906 2697 T HA 0.790 5.139 4.350 -0.003 0.000 0.295 2697 T C -0.902 173.854 174.700 0.093 0.000 1.061 2697 T CA -0.453 61.666 62.100 0.032 0.000 1.000 2697 T CB 1.364 70.243 68.868 0.018 0.000 1.103 2697 T HN 1.498 nan 8.240 nan 0.000 0.486 2698 V N -0.256 119.667 119.914 0.016 0.000 3.040 2698 V HA 0.744 4.863 4.120 -0.003 0.000 0.312 2698 V C -0.157 175.950 176.094 0.022 0.000 1.115 2698 V CA -1.063 61.228 62.300 -0.014 0.000 0.998 2698 V CB 2.188 33.877 31.823 -0.223 0.000 1.042 2698 V HN 0.846 nan 8.190 nan 0.000 0.433 2699 K N 0.431 120.873 120.400 0.069 0.000 2.380 2699 K HA 0.426 4.745 4.320 -0.003 0.000 0.198 2699 K C 0.116 176.769 176.600 0.089 0.000 1.070 2699 K CA 0.340 56.670 56.287 0.072 0.000 1.040 2699 K CB 1.232 33.775 32.500 0.072 0.000 0.903 2699 K HN 0.924 nan 8.250 nan 0.000 0.549 2700 E N 0.947 121.232 120.200 0.142 0.000 2.331 2700 E HA 0.237 4.585 4.350 -0.003 0.000 0.275 2700 E C -1.263 175.463 176.600 0.209 0.000 0.895 2700 E CA -0.509 55.980 56.400 0.149 0.000 0.753 2700 E CB 1.698 31.481 29.700 0.138 0.000 1.216 2700 E HN -0.182 nan 8.360 nan 0.000 0.434 2701 K N 1.008 121.492 120.400 0.140 0.000 2.380 2701 K HA 0.530 4.848 4.320 -0.003 0.000 0.267 2701 K C 0.160 176.872 176.600 0.188 0.000 0.990 2701 K CA 0.909 57.282 56.287 0.144 0.000 0.946 2701 K CB 0.950 33.496 32.500 0.077 0.000 0.937 2701 K HN 0.682 nan 8.250 nan 0.000 0.491 2702 G N 1.088 110.016 108.800 0.213 0.000 2.356 2702 G HA2 0.013 3.971 3.960 -0.003 0.000 0.288 2702 G HA3 0.013 3.971 3.960 -0.003 0.000 0.288 2702 G C -1.895 173.123 174.900 0.196 0.000 1.302 2702 G CA -0.975 44.204 45.100 0.130 0.000 0.887 2702 G HN 0.548 nan 8.290 nan 0.000 0.521 2703 D N -0.170 120.272 120.400 0.070 0.000 2.349 2703 D HA 0.642 5.280 4.640 -0.003 0.000 0.232 2703 D C -0.774 175.568 176.300 0.070 0.000 1.071 2703 D CA 0.015 54.084 54.000 0.114 0.000 0.832 2703 D CB 0.789 41.621 40.800 0.053 0.000 1.086 2703 D HN 0.305 nan 8.370 nan 0.000 0.504 2704 Y N 2.194 122.527 120.300 0.054 0.000 2.534 2704 Y HA 0.516 5.065 4.550 -0.002 0.000 0.329 2704 Y C 0.174 176.119 175.900 0.076 0.000 1.154 2704 Y CA -0.982 57.167 58.100 0.080 0.000 1.192 2704 Y CB 1.130 39.627 38.460 0.062 0.000 1.275 2704 Y HN 0.206 nan 8.280 nan 0.000 0.491 2705 I N 3.190 123.910 120.570 0.251 0.000 2.436 2705 I HA 0.244 4.413 4.170 -0.003 0.000 0.289 2705 I C -1.191 175.004 176.117 0.131 0.000 1.010 2705 I CA -0.776 60.606 61.300 0.138 0.000 1.098 2705 I CB 1.587 39.603 38.000 0.028 0.000 1.266 2705 I HN 0.377 nan 8.210 nan 0.000 0.434 2706 L N 8.373 129.659 121.223 0.104 0.000 2.296 2706 L HA 0.625 4.964 4.340 -0.003 0.000 0.286 2706 L C -0.992 175.964 176.870 0.143 0.000 1.023 2706 L CA 0.043 54.923 54.840 0.067 0.000 0.812 2706 L CB 1.159 43.196 42.059 -0.037 0.000 1.223 2706 L HN 0.397 nan 8.230 nan 0.000 0.421 2707 I N 5.568 126.201 120.570 0.105 0.000 2.433 2707 I HA 0.488 4.656 4.170 -0.003 0.000 0.292 2707 I C -0.964 175.236 176.117 0.139 0.000 1.001 2707 I CA -0.828 60.536 61.300 0.106 0.000 1.119 2707 I CB 2.054 40.085 38.000 0.051 0.000 1.289 2707 I HN 0.304 nan 8.210 nan 0.000 0.438 2708 V N 6.864 126.888 119.914 0.182 0.000 2.444 2708 V HA 0.444 4.563 4.120 -0.003 0.000 0.294 2708 V C -0.235 175.954 176.094 0.158 0.000 1.022 2708 V CA -0.781 61.636 62.300 0.194 0.000 0.850 2708 V CB 1.724 33.711 31.823 0.274 0.000 0.992 2708 V HN 0.622 nan 8.190 nan 0.000 0.426 2709 K N 3.739 124.225 120.400 0.143 0.000 2.318 2709 K HA 0.454 4.772 4.320 -0.003 0.000 0.249 2709 K C -1.333 175.412 176.600 0.241 0.000 0.942 2709 K CA -0.654 55.722 56.287 0.148 0.000 0.808 2709 K CB 3.077 35.626 32.500 0.083 0.000 1.189 2709 K HN 0.776 nan 8.250 nan 0.000 0.428 2710 W N 2.752 124.056 121.300 0.007 0.000 2.362 2710 W HA 0.265 4.923 4.660 -0.003 0.000 0.316 2710 W C 0.198 176.716 176.519 -0.001 0.000 1.024 2710 W CA 0.091 57.437 57.345 0.002 0.000 1.270 2710 W CB 0.907 30.379 29.460 0.021 0.000 1.273 2710 W HN 0.959 nan 8.180 nan 0.000 0.424 2711 G N 5.071 113.703 108.800 -0.280 0.000 2.583 2711 G HA2 -0.376 3.583 3.960 -0.003 0.000 0.292 2711 G HA3 -0.376 3.583 3.960 -0.003 0.000 0.292 2711 G C 0.414 175.270 174.900 -0.073 0.000 1.203 2711 G CA 0.997 45.965 45.100 -0.220 0.000 0.987 2711 G HN 0.584 nan 8.290 nan 0.000 0.554 2712 D N 1.726 122.097 120.400 -0.049 0.000 2.342 2712 D HA 0.183 4.822 4.640 -0.003 0.000 0.221 2712 D C 0.754 177.061 176.300 0.011 0.000 1.101 2712 D CA 0.523 54.513 54.000 -0.017 0.000 0.837 2712 D CB 0.647 41.433 40.800 -0.023 0.000 0.938 2712 D HN 0.508 nan 8.370 nan 0.000 0.508 2713 E N 0.480 120.704 120.200 0.041 0.000 2.151 2713 E HA 0.239 4.587 4.350 -0.003 0.000 0.275 2713 E C -0.648 176.005 176.600 0.088 0.000 0.936 2713 E CA -0.462 55.975 56.400 0.063 0.000 0.777 2713 E CB 1.173 30.925 29.700 0.087 0.000 1.108 2713 E HN -0.252 nan 8.360 nan 0.000 0.401 2714 S N 2.392 118.122 115.700 0.050 0.000 2.549 2714 S HA 0.077 4.546 4.470 -0.003 0.000 0.286 2714 S C 0.144 174.776 174.600 0.052 0.000 1.314 2714 S CA -0.633 57.590 58.200 0.038 0.000 1.062 2714 S CB 0.522 63.713 63.200 -0.015 0.000 0.865 2714 S HN 0.464 nan 8.310 nan 0.000 0.498 2715 V N 1.751 121.709 119.914 0.073 0.000 3.133 2715 V HA 0.445 4.564 4.120 -0.003 0.000 0.305 2715 V C -2.636 173.464 176.094 0.010 0.000 1.084 2715 V CA -2.512 59.830 62.300 0.069 0.000 1.089 2715 V CB -0.400 31.490 31.823 0.111 0.000 1.073 2715 V HN 0.527 nan 8.190 nan 0.000 0.477 2716 P HA 0.297 nan 4.420 nan 0.000 0.261 2716 P C 0.916 178.179 177.300 -0.062 0.000 1.183 2716 P CA 1.794 64.879 63.100 -0.026 0.000 0.761 2716 P CB 0.518 32.220 31.700 0.004 0.000 0.785 2717 G N 1.870 110.537 108.800 -0.222 0.000 2.254 2717 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.225 2717 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.225 2717 G C 0.485 174.626 174.900 -1.267 0.000 1.003 2717 G CA 0.128 44.910 45.100 -0.530 0.000 0.622 2717 G HN 0.739 nan 8.290 nan 0.000 0.507 2718 S N 2.824 117.999 115.700 -0.874 0.000 2.537 2718 S HA 0.632 5.100 4.470 -0.003 0.000 0.275 2718 S C -1.863 172.505 174.600 -0.386 0.000 1.272 2718 S CA -0.681 57.085 58.200 -0.723 0.000 1.050 2718 S CB 1.180 64.251 63.200 -0.215 0.000 0.961 2718 S HN 0.371 nan 8.310 nan 0.000 0.496 2719 P HA 0.306 nan 4.420 nan 0.000 0.279 2719 P C -1.128 175.951 177.300 -0.368 0.000 1.239 2719 P CA -0.331 62.610 63.100 -0.265 0.000 0.789 2719 P CB 0.269 31.893 31.700 -0.127 0.000 0.933 2720 F N 1.313 121.218 119.950 -0.075 0.000 2.394 2720 F HA 0.348 4.874 4.527 -0.002 0.000 0.340 2720 F C 1.303 177.074 175.800 -0.050 0.000 1.105 2720 F CA -0.440 57.511 58.000 -0.081 0.000 1.124 2720 F CB 1.221 40.136 39.000 -0.142 0.000 1.145 2720 F HN -0.003 nan 8.300 nan 0.000 0.505 2721 K N 2.618 123.102 120.400 0.140 0.000 2.234 2721 K HA 0.549 4.867 4.320 -0.003 0.000 0.277 2721 K C -1.161 175.503 176.600 0.107 0.000 1.038 2721 K CA -0.568 55.777 56.287 0.097 0.000 0.888 2721 K CB 1.631 34.164 32.500 0.055 0.000 1.091 2721 K HN 0.333 nan 8.250 nan 0.000 0.467 2722 V N 3.958 123.944 119.914 0.121 0.000 2.378 2722 V HA 0.205 4.323 4.120 -0.003 0.000 0.288 2722 V C -0.155 176.005 176.094 0.109 0.000 1.016 2722 V CA -0.873 61.490 62.300 0.105 0.000 0.840 2722 V CB 1.352 33.246 31.823 0.118 0.000 0.994 2722 V HN 0.643 nan 8.190 nan 0.000 0.431 2723 K N 3.789 124.213 120.400 0.039 0.000 2.234 2723 K HA 0.564 4.883 4.320 -0.003 0.000 0.282 2723 K C -0.972 175.585 176.600 -0.071 0.000 1.039 2723 K CA -0.398 55.899 56.287 0.017 0.000 0.928 2723 K CB 1.378 33.867 32.500 -0.018 0.000 1.039 2723 K HN 0.492 nan 8.250 nan 0.000 0.470 2724 V N 7.936 127.843 119.914 -0.012 0.000 2.275 2724 V HA 0.261 4.379 4.120 -0.003 0.000 0.272 2724 V C -1.944 174.109 176.094 -0.069 0.000 1.028 2724 V CA -1.745 60.490 62.300 -0.109 0.000 0.810 2724 V CB 0.603 32.398 31.823 -0.046 0.000 1.043 2724 V HN 0.855 nan 8.190 nan 0.000 0.453 2725 P HA 0.000 nan 4.420 nan 0.000 0.216 2725 P CA 0.000 63.064 63.100 -0.061 0.000 0.800 2725 P CB 0.000 31.655 31.700 -0.075 0.000 0.726