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 1nlx_1_L DATA FIRST_RESID 2604 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 2604 A HA 0.000 nan 4.320 nan 0.000 0.244 2604 A C 0.000 177.585 177.584 0.002 0.000 1.274 2604 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2604 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2605 T N 1.418 115.973 114.554 0.001 0.000 3.072 2605 T HA 0.050 4.400 4.350 0.000 0.000 0.266 2605 T C 1.587 176.288 174.700 0.002 0.000 1.127 2605 T CA 1.990 64.090 62.100 -0.000 0.000 1.107 2605 T CB -0.436 68.431 68.868 -0.002 0.000 0.910 2605 T HN 0.641 nan 8.240 nan 0.000 0.513 2606 T N 1.582 116.138 114.554 0.004 0.000 2.812 2606 T HA -0.062 4.288 4.350 0.000 0.000 0.264 2606 T C 1.925 176.630 174.700 0.009 0.000 1.042 2606 T CA 0.917 63.021 62.100 0.007 0.000 1.140 2606 T CB -0.178 68.695 68.868 0.008 0.000 0.870 2606 T HN 0.234 nan 8.240 nan 0.000 0.445 2607 E N 1.446 121.651 120.200 0.009 0.000 2.085 2607 E HA -0.144 4.206 4.350 0.000 0.000 0.194 2607 E C 2.125 178.732 176.600 0.012 0.000 0.994 2607 E CA 1.337 57.744 56.400 0.012 0.000 0.801 2607 E CB -0.228 29.478 29.700 0.010 0.000 0.743 2607 E HN 0.616 nan 8.360 nan 0.000 0.453 2608 E N -0.298 119.906 120.200 0.006 0.000 2.051 2608 E HA -0.236 4.114 4.350 0.000 0.000 0.192 2608 E C 2.121 178.724 176.600 0.005 0.000 0.991 2608 E CA 1.247 57.648 56.400 0.002 0.000 0.799 2608 E CB -0.009 29.688 29.700 -0.005 0.000 0.748 2608 E HN 0.342 nan 8.360 nan 0.000 0.449 2609 Q N 0.396 120.200 119.800 0.006 0.000 2.030 2609 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 2609 Q C 2.265 178.277 176.000 0.021 0.000 0.986 2609 Q CA 1.748 57.557 55.803 0.010 0.000 0.843 2609 Q CB -0.209 28.535 28.738 0.010 0.000 0.904 2609 Q HN 0.113 nan 8.270 nan 0.000 0.420 2610 K N 0.856 121.270 120.400 0.023 0.000 2.074 2610 K HA -0.185 4.136 4.320 0.000 0.000 0.209 2610 K C 2.036 178.662 176.600 0.042 0.000 1.048 2610 K CA 1.161 57.467 56.287 0.032 0.000 0.926 2610 K CB -0.138 32.379 32.500 0.028 0.000 0.713 2610 K HN 0.153 nan 8.250 nan 0.000 0.444 2611 L N 0.936 122.182 121.223 0.037 0.000 2.083 2611 L HA -0.200 4.140 4.340 0.000 0.000 0.209 2611 L C 2.352 179.258 176.870 0.060 0.000 1.083 2611 L CA 0.629 55.498 54.840 0.048 0.000 0.752 2611 L CB -0.375 41.704 42.059 0.034 0.000 0.899 2611 L HN 0.266 nan 8.230 nan 0.000 0.433 2612 I N -0.327 120.268 120.570 0.041 0.000 2.286 2612 I HA -0.219 3.951 4.170 0.000 0.000 0.248 2612 I C 2.559 178.727 176.117 0.084 0.000 1.115 2612 I CA 1.253 62.579 61.300 0.043 0.000 1.392 2612 I CB -1.089 36.918 38.000 0.011 0.000 1.065 2612 I HN 0.318 nan 8.210 nan 0.000 0.418 2613 E N 1.160 121.406 120.200 0.076 0.000 2.058 2613 E HA -0.206 4.145 4.350 0.000 0.000 0.194 2613 E C 1.795 178.470 176.600 0.126 0.000 0.997 2613 E CA 1.249 57.705 56.400 0.093 0.000 0.801 2613 E CB -0.441 29.301 29.700 0.069 0.000 0.746 2613 E HN 0.486 nan 8.360 nan 0.000 0.450 2614 D N 0.618 121.088 120.400 0.117 0.000 2.104 2614 D HA -0.119 4.522 4.640 0.000 0.000 0.194 2614 D C 2.217 178.640 176.300 0.204 0.000 0.994 2614 D CA 0.864 54.945 54.000 0.136 0.000 0.830 2614 D CB -0.413 40.452 40.800 0.109 0.000 0.959 2614 D HN -0.002 nan 8.370 nan 0.000 0.452 2615 V N 1.367 121.418 119.914 0.228 0.000 2.252 2615 V HA -0.305 3.815 4.120 0.000 0.000 0.249 2615 V C 2.259 178.639 176.094 0.477 0.000 1.056 2615 V CA 2.043 64.559 62.300 0.360 0.000 1.022 2615 V CB -0.677 31.337 31.823 0.319 0.000 0.641 2615 V HN 0.164 nan 8.190 nan 0.000 0.445 2616 N N 0.176 119.103 118.700 0.379 0.000 2.104 2616 N HA -0.164 4.576 4.740 0.000 0.000 0.190 2616 N C 1.721 177.475 175.510 0.406 0.000 1.024 2616 N CA 1.687 55.004 53.050 0.446 0.000 0.853 2616 N CB -0.350 38.314 38.487 0.296 0.000 1.008 2616 N HN 0.445 nan 8.380 nan 0.000 0.424 2617 A N -0.372 122.616 122.820 0.280 0.000 1.883 2617 A HA -0.130 4.191 4.320 0.000 0.000 0.217 2617 A C 2.360 180.086 177.584 0.237 0.000 1.186 2617 A CA 2.078 54.239 52.037 0.208 0.000 0.624 2617 A CB -1.030 18.062 19.000 0.153 0.000 0.822 2617 A HN 0.380 nan 8.150 nan 0.000 0.444 2618 S N -0.937 114.947 115.700 0.307 0.000 2.370 2618 S HA -0.146 4.324 4.470 0.000 0.000 0.226 2618 S C 1.674 176.550 174.600 0.461 0.000 1.033 2618 S CA 1.498 59.905 58.200 0.345 0.000 1.011 2618 S CB -0.546 62.876 63.200 0.369 0.000 0.852 2618 S HN 0.636 nan 8.310 nan 0.000 0.457 2619 F N 2.882 123.040 119.950 0.347 0.000 2.069 2619 F HA -0.086 4.441 4.527 0.000 0.000 0.298 2619 F C 2.356 178.205 175.800 0.080 0.000 1.113 2619 F CA 1.495 59.510 58.000 0.024 0.000 1.214 2619 F CB -0.585 38.421 39.000 0.010 0.000 0.978 2619 F HN -0.044 nan 8.300 nan 0.000 0.474 2620 R N 0.714 121.171 120.500 -0.071 0.000 2.096 2620 R HA -0.058 4.282 4.340 0.000 0.000 0.235 2620 R C 2.339 178.587 176.300 -0.087 0.000 1.127 2620 R CA 1.498 57.472 56.100 -0.211 0.000 0.968 2620 R CB -1.190 29.093 30.300 -0.028 0.000 0.861 2620 R HN 0.430 nan 8.270 nan 0.000 0.440 2621 A N -0.170 122.666 122.820 0.026 0.000 1.873 2621 A HA -0.024 4.297 4.320 0.000 0.000 0.215 2621 A C 2.313 179.922 177.584 0.042 0.000 1.186 2621 A CA 1.654 53.714 52.037 0.039 0.000 0.616 2621 A CB -0.995 18.047 19.000 0.069 0.000 0.823 2621 A HN 0.400 nan 8.150 nan 0.000 0.442 2622 A N -0.527 122.342 122.820 0.080 0.000 1.908 2622 A HA -0.166 4.155 4.320 0.000 0.000 0.218 2622 A C 2.266 179.994 177.584 0.240 0.000 1.181 2622 A CA 1.876 53.961 52.037 0.080 0.000 0.627 2622 A CB -0.590 18.361 19.000 -0.081 0.000 0.818 2622 A HN 0.529 nan 8.150 nan 0.000 0.445 2623 M N -0.620 119.098 119.600 0.196 0.000 2.106 2623 M HA -0.234 4.246 4.480 0.000 0.000 0.259 2623 M C 2.524 178.854 176.300 0.050 0.000 1.068 2623 M CA 1.565 56.919 55.300 0.090 0.000 1.100 2623 M CB -0.478 31.964 32.600 -0.263 0.000 1.351 2623 M HN 0.520 nan 8.290 nan 0.000 0.404 2624 A N -0.349 122.473 122.820 0.004 0.000 1.940 2624 A HA -0.164 4.156 4.320 0.000 0.000 0.219 2624 A C 2.078 179.660 177.584 -0.005 0.000 1.176 2624 A CA 2.208 54.242 52.037 -0.006 0.000 0.631 2624 A CB -1.171 17.824 19.000 -0.008 0.000 0.814 2624 A HN 0.480 nan 8.150 nan 0.000 0.446 2625 T N -0.852 113.706 114.554 0.006 0.000 2.897 2625 T HA -0.108 4.242 4.350 0.000 0.000 0.271 2625 T C 1.769 176.445 174.700 -0.039 0.000 1.084 2625 T CA 1.824 63.915 62.100 -0.015 0.000 1.123 2625 T CB -0.352 68.506 68.868 -0.018 0.000 0.865 2625 T HN 0.506 nan 8.240 nan 0.000 0.496 2626 T N 0.882 115.406 114.554 -0.049 0.000 3.148 2626 T HA 0.306 4.657 4.350 0.000 0.000 0.253 2626 T C 2.053 176.691 174.700 -0.104 0.000 1.134 2626 T CA 0.578 62.598 62.100 -0.134 0.000 1.051 2626 T CB -0.355 68.337 68.868 -0.294 0.000 0.959 2626 T HN 0.398 nan 8.240 nan 0.000 0.525 2627 A N 2.369 125.156 122.820 -0.056 0.000 1.869 2627 A HA -0.192 4.128 4.320 0.000 0.000 0.218 2627 A C 1.871 179.430 177.584 -0.040 0.000 1.203 2627 A CA 2.313 54.326 52.037 -0.039 0.000 0.638 2627 A CB -0.670 18.315 19.000 -0.025 0.000 0.831 2627 A HN 0.642 nan 8.150 nan 0.000 0.450 2628 N N -1.108 117.568 118.700 -0.040 0.000 2.230 2628 N HA 0.254 4.994 4.740 0.000 0.000 0.202 2628 N C -0.080 175.405 175.510 -0.042 0.000 1.119 2628 N CA 0.396 53.425 53.050 -0.035 0.000 0.851 2628 N CB 0.773 39.244 38.487 -0.027 0.000 0.990 2628 N HN 0.461 nan 8.380 nan 0.000 0.497 2629 V N -0.775 119.103 119.914 -0.059 0.000 2.607 2629 V HA 0.509 4.629 4.120 0.000 0.000 0.289 2629 V C -2.213 173.844 176.094 -0.061 0.000 1.053 2629 V CA -2.207 60.056 62.300 -0.063 0.000 0.996 2629 V CB 0.956 32.729 31.823 -0.084 0.000 0.995 2629 V HN -0.049 nan 8.190 nan 0.000 0.476 2630 P HA 0.300 nan 4.420 nan 0.000 0.275 2630 P C -2.352 174.926 177.300 -0.037 0.000 1.228 2630 P CA -1.576 61.505 63.100 -0.032 0.000 0.786 2630 P CB 0.748 32.436 31.700 -0.020 0.000 0.927 2631 P HA -0.302 nan 4.420 nan 0.000 0.219 2631 P C 1.560 178.862 177.300 0.003 0.000 1.158 2631 P CA 2.805 65.899 63.100 -0.010 0.000 0.895 2631 P CB -0.511 31.195 31.700 0.010 0.000 0.792 2632 A N -0.838 121.986 122.820 0.007 0.000 1.948 2632 A HA -0.233 4.087 4.320 0.000 0.000 0.220 2632 A C 1.793 179.391 177.584 0.022 0.000 1.177 2632 A CA 2.352 54.401 52.037 0.020 0.000 0.636 2632 A CB -1.142 17.866 19.000 0.013 0.000 0.815 2632 A HN 0.148 nan 8.150 nan 0.000 0.449 2633 D N -1.641 118.755 120.400 -0.006 0.000 2.407 2633 D HA 0.108 4.749 4.640 0.000 0.000 0.208 2633 D C 1.624 177.893 176.300 -0.052 0.000 1.083 2633 D CA 0.192 54.182 54.000 -0.017 0.000 0.844 2633 D CB 0.051 40.833 40.800 -0.030 0.000 0.967 2633 D HN 0.424 nan 8.370 nan 0.000 0.506 2634 K N 0.190 120.534 120.400 -0.094 0.000 2.015 2634 K HA -0.232 4.088 4.320 0.000 0.000 0.216 2634 K C 1.952 178.418 176.600 -0.223 0.000 1.052 2634 K CA 1.294 57.428 56.287 -0.256 0.000 0.937 2634 K CB -0.310 31.949 32.500 -0.401 0.000 0.719 2634 K HN 0.118 nan 8.250 nan 0.000 0.446 2635 Y N 1.923 122.146 120.300 -0.129 0.000 2.128 2635 Y HA -0.297 4.253 4.550 0.000 0.000 0.284 2635 Y C 2.263 178.218 175.900 0.092 0.000 1.154 2635 Y CA 1.793 59.940 58.100 0.079 0.000 1.149 2635 Y CB -0.211 38.341 38.460 0.153 0.000 0.976 2635 Y HN -0.082 nan 8.280 nan 0.000 0.505 2636 K N -0.579 119.757 120.400 -0.108 0.000 2.057 2636 K HA -0.122 4.198 4.320 0.000 0.000 0.207 2636 K C 2.053 178.547 176.600 -0.177 0.000 1.049 2636 K CA 2.090 58.276 56.287 -0.168 0.000 0.931 2636 K CB -0.558 31.912 32.500 -0.050 0.000 0.714 2636 K HN 0.356 nan 8.250 nan 0.000 0.440 2637 T N 0.377 114.853 114.554 -0.129 0.000 2.674 2637 T HA -0.142 4.208 4.350 0.000 0.000 0.265 2637 T C 1.495 176.114 174.700 -0.135 0.000 1.039 2637 T CA 1.506 63.534 62.100 -0.119 0.000 1.150 2637 T CB -0.529 68.276 68.868 -0.105 0.000 0.864 2637 T HN 0.291 nan 8.240 nan 0.000 0.427 2638 F N 2.207 122.010 119.950 -0.244 0.000 2.069 2638 F HA -0.118 4.409 4.527 0.000 0.000 0.298 2638 F C 2.489 178.171 175.800 -0.197 0.000 1.113 2638 F CA 1.603 59.487 58.000 -0.194 0.000 1.214 2638 F CB -0.377 38.556 39.000 -0.112 0.000 0.978 2638 F HN 0.074 nan 8.300 nan 0.000 0.474 2639 E N 0.560 120.447 120.200 -0.522 0.000 2.070 2639 E HA -0.275 4.075 4.350 0.000 0.000 0.197 2639 E C 2.325 178.694 176.600 -0.385 0.000 1.004 2639 E CA 1.369 57.430 56.400 -0.565 0.000 0.805 2639 E CB -0.495 28.866 29.700 -0.565 0.000 0.744 2639 E HN 0.523 nan 8.360 nan 0.000 0.451 2640 A N 1.199 123.844 122.820 -0.291 0.000 1.877 2640 A HA -0.134 4.186 4.320 0.000 0.000 0.216 2640 A C 2.416 179.879 177.584 -0.202 0.000 1.186 2640 A CA 2.260 54.176 52.037 -0.202 0.000 0.620 2640 A CB -0.755 18.154 19.000 -0.151 0.000 0.822 2640 A HN 0.360 nan 8.150 nan 0.000 0.443 2641 A N -1.492 121.193 122.820 -0.224 0.000 1.902 2641 A HA -0.052 4.268 4.320 0.000 0.000 0.217 2641 A C 2.054 179.539 177.584 -0.165 0.000 1.181 2641 A CA 1.718 53.652 52.037 -0.172 0.000 0.623 2641 A CB -0.690 18.224 19.000 -0.143 0.000 0.818 2641 A HN 0.626 nan 8.150 nan 0.000 0.443 2642 F N 1.356 120.985 119.950 -0.535 0.000 2.186 2642 F HA -0.078 4.449 4.527 0.000 0.000 0.299 2642 F C 2.453 178.079 175.800 -0.290 0.000 1.090 2642 F CA 1.934 59.638 58.000 -0.493 0.000 1.307 2642 F CB -0.809 37.623 39.000 -0.948 0.000 1.019 2642 F HN 0.201 nan 8.300 nan 0.000 0.489 2643 T N 0.147 114.511 114.554 -0.316 0.000 2.759 2643 T HA -0.163 4.187 4.350 0.000 0.000 0.269 2643 T C 2.207 176.741 174.700 -0.278 0.000 1.042 2643 T CA 1.552 63.467 62.100 -0.309 0.000 1.140 2643 T CB -0.614 68.143 68.868 -0.184 0.000 0.864 2643 T HN 0.092 nan 8.240 nan 0.000 0.455 2644 V N 2.312 122.102 119.914 -0.207 0.000 2.216 2644 V HA -0.202 3.918 4.120 0.000 0.000 0.243 2644 V C 2.775 178.779 176.094 -0.150 0.000 1.044 2644 V CA 2.197 64.409 62.300 -0.147 0.000 0.995 2644 V CB -1.202 30.559 31.823 -0.103 0.000 0.633 2644 V HN 0.632 nan 8.190 nan 0.000 0.446 2645 S N -0.130 115.487 115.700 -0.139 0.000 2.419 2645 S HA -0.225 4.245 4.470 0.000 0.000 0.235 2645 S C 1.993 176.508 174.600 -0.140 0.000 1.019 2645 S CA 1.718 59.863 58.200 -0.091 0.000 0.982 2645 S CB -0.666 62.529 63.200 -0.008 0.000 0.789 2645 S HN 0.489 nan 8.310 nan 0.000 0.490 2646 S N 2.306 117.794 115.700 -0.354 0.000 2.356 2646 S HA -0.076 4.394 4.470 0.000 0.000 0.223 2646 S C 1.913 176.445 174.600 -0.114 0.000 1.032 2646 S CA 1.358 59.345 58.200 -0.354 0.000 1.005 2646 S CB -0.309 62.392 63.200 -0.831 0.000 0.867 2646 S HN 0.613 nan 8.310 nan 0.000 0.449 2647 K N 0.879 121.198 120.400 -0.136 0.000 2.063 2647 K HA -0.138 4.182 4.320 0.000 0.000 0.208 2647 K C 2.417 179.011 176.600 -0.010 0.000 1.048 2647 K CA 1.158 57.412 56.287 -0.055 0.000 0.928 2647 K CB -0.198 32.261 32.500 -0.070 0.000 0.713 2647 K HN 0.214 nan 8.250 nan 0.000 0.442 2648 R N 1.466 121.956 120.500 -0.017 0.000 2.080 2648 R HA -0.158 4.182 4.340 0.000 0.000 0.236 2648 R C 1.803 178.124 176.300 0.034 0.000 1.137 2648 R CA 2.071 58.175 56.100 0.007 0.000 0.943 2648 R CB -0.278 30.025 30.300 0.006 0.000 0.846 2648 R HN 0.307 nan 8.270 nan 0.000 0.431 2649 N N 0.174 118.906 118.700 0.053 0.000 2.061 2649 N HA -0.222 4.518 4.740 0.000 0.000 0.193 2649 N C 1.776 177.341 175.510 0.092 0.000 1.030 2649 N CA 1.220 54.323 53.050 0.089 0.000 0.856 2649 N CB -0.164 38.408 38.487 0.143 0.000 1.023 2649 N HN 0.096 nan 8.380 nan 0.000 0.424 2650 L N 1.208 122.500 121.223 0.115 0.000 2.083 2650 L HA -0.087 4.253 4.340 0.000 0.000 0.209 2650 L C 2.212 179.123 176.870 0.067 0.000 1.083 2650 L CA 1.349 56.258 54.840 0.115 0.000 0.752 2650 L CB -0.722 41.435 42.059 0.162 0.000 0.899 2650 L HN 0.120 nan 8.230 nan 0.000 0.433 2651 A N -0.972 121.877 122.820 0.049 0.000 1.902 2651 A HA -0.231 4.089 4.320 0.000 0.000 0.217 2651 A C 1.974 179.576 177.584 0.030 0.000 1.181 2651 A CA 1.885 53.942 52.037 0.033 0.000 0.623 2651 A CB -0.849 18.163 19.000 0.022 0.000 0.818 2651 A HN 0.477 nan 8.150 nan 0.000 0.443 2652 D N 0.009 120.430 120.400 0.034 0.000 2.123 2652 D HA -0.041 4.599 4.640 0.000 0.000 0.196 2652 D C 2.195 178.512 176.300 0.029 0.000 0.992 2652 D CA 1.556 55.575 54.000 0.031 0.000 0.833 2652 D CB -0.248 40.574 40.800 0.037 0.000 0.954 2652 D HN 0.438 nan 8.370 nan 0.000 0.455 2653 A N 0.202 123.042 122.820 0.034 0.000 1.877 2653 A HA -0.142 4.179 4.320 0.000 0.000 0.216 2653 A C 2.406 180.003 177.584 0.021 0.000 1.186 2653 A CA 1.179 53.232 52.037 0.026 0.000 0.620 2653 A CB -0.832 18.184 19.000 0.027 0.000 0.822 2653 A HN 0.144 nan 8.150 nan 0.000 0.443 2654 V N 0.998 120.927 119.914 0.025 0.000 2.453 2654 V HA -0.260 3.860 4.120 0.000 0.000 0.252 2654 V C 2.783 178.886 176.094 0.016 0.000 1.068 2654 V CA 2.455 64.767 62.300 0.021 0.000 1.070 2654 V CB -0.778 31.059 31.823 0.023 0.000 0.664 2654 V HN 0.821 nan 8.190 nan 0.000 0.461 2655 S N -1.754 113.956 115.700 0.016 0.000 2.497 2655 S HA 0.097 4.568 4.470 0.000 0.000 0.221 2655 S C 1.727 176.334 174.600 0.012 0.000 1.037 2655 S CA -0.219 57.989 58.200 0.013 0.000 0.920 2655 S CB 0.090 63.298 63.200 0.013 0.000 0.800 2655 S HN 0.462 nan 8.310 nan 0.000 0.505 2656 K N 1.650 122.059 120.400 0.014 0.000 2.276 2656 K HA 0.431 4.752 4.320 0.000 0.000 0.198 2656 K C 0.423 177.029 176.600 0.010 0.000 1.052 2656 K CA 0.849 57.143 56.287 0.012 0.000 0.984 2656 K CB 0.442 32.952 32.500 0.015 0.000 0.836 2656 K HN 0.396 nan 8.250 nan 0.000 0.490 2657 A N 2.396 125.222 122.820 0.010 0.000 3.307 2657 A HA 0.265 4.585 4.320 0.000 0.000 0.289 2657 A C -2.210 175.377 177.584 0.004 0.000 1.138 2657 A CA -0.855 51.185 52.037 0.006 0.000 0.860 2657 A CB 0.754 19.756 19.000 0.004 0.000 1.318 2657 A HN -0.152 nan 8.150 nan 0.000 0.551 2658 P HA -0.273 nan 4.420 nan 0.000 0.216 2658 P C 0.994 178.295 177.300 0.001 0.000 1.150 2658 P CA 1.740 64.843 63.100 0.005 0.000 0.843 2658 P CB 0.200 31.903 31.700 0.006 0.000 0.787 2659 Q N -0.138 119.660 119.800 -0.003 0.000 2.234 2659 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 2659 Q C 2.112 178.104 176.000 -0.014 0.000 0.980 2659 Q CA 0.944 56.743 55.803 -0.007 0.000 0.869 2659 Q CB -1.690 27.043 28.738 -0.008 0.000 0.912 2659 Q HN 0.256 nan 8.270 nan 0.000 0.436 2660 L N -0.342 120.871 121.223 -0.015 0.000 2.395 2660 L HA 0.019 4.359 4.340 0.000 0.000 0.218 2660 L C 1.624 178.475 176.870 -0.033 0.000 1.130 2660 L CA 0.731 55.555 54.840 -0.027 0.000 0.826 2660 L CB -0.077 41.968 42.059 -0.023 0.000 0.941 2660 L HN 0.074 nan 8.230 nan 0.000 0.451 2661 V N 1.752 121.657 119.914 -0.015 0.000 2.233 2661 V HA -0.187 3.933 4.120 0.000 0.000 0.247 2661 V C -0.116 175.970 176.094 -0.014 0.000 1.050 2661 V CA 2.404 64.701 62.300 -0.006 0.000 1.010 2661 V CB -2.018 29.814 31.823 0.015 0.000 0.637 2661 V HN 0.417 nan 8.190 nan 0.000 0.444 2662 P HA -0.189 nan 4.420 nan 0.000 0.218 2662 P C 1.392 178.673 177.300 -0.031 0.000 1.148 2662 P CA 1.597 64.692 63.100 -0.007 0.000 0.822 2662 P CB -0.037 31.661 31.700 -0.003 0.000 0.784 2663 K N -0.828 119.541 120.400 -0.053 0.000 2.025 2663 K HA -0.098 4.222 4.320 0.000 0.000 0.207 2663 K C 2.233 178.750 176.600 -0.138 0.000 1.049 2663 K CA 0.890 57.127 56.287 -0.083 0.000 0.933 2663 K CB -0.718 31.732 32.500 -0.083 0.000 0.714 2663 K HN 0.022 nan 8.250 nan 0.000 0.438 2664 L N 2.033 123.155 121.223 -0.168 0.000 2.042 2664 L HA -0.214 4.126 4.340 0.000 0.000 0.210 2664 L C 1.679 178.328 176.870 -0.368 0.000 1.076 2664 L CA 1.831 56.473 54.840 -0.330 0.000 0.749 2664 L CB -0.619 41.270 42.059 -0.282 0.000 0.893 2664 L HN 0.188 nan 8.230 nan 0.000 0.432 2665 D N -0.993 119.344 120.400 -0.105 0.000 2.149 2665 D HA -0.223 4.417 4.640 0.000 0.000 0.198 2665 D C 2.081 178.427 176.300 0.077 0.000 0.990 2665 D CA 1.140 55.189 54.000 0.081 0.000 0.839 2665 D CB 0.134 40.994 40.800 0.100 0.000 0.948 2665 D HN 0.381 nan 8.370 nan 0.000 0.460 2666 E N 0.955 121.148 120.200 -0.012 0.000 2.051 2666 E HA -0.146 4.204 4.350 0.000 0.000 0.192 2666 E C 2.171 178.750 176.600 -0.033 0.000 0.991 2666 E CA 1.408 57.802 56.400 -0.009 0.000 0.799 2666 E CB -0.212 29.464 29.700 -0.041 0.000 0.748 2666 E HN 0.210 nan 8.360 nan 0.000 0.449 2667 V N -1.005 118.822 119.914 -0.144 0.000 2.307 2667 V HA -0.245 3.876 4.120 0.000 0.000 0.245 2667 V C 2.128 178.214 176.094 -0.013 0.000 1.045 2667 V CA 1.863 64.025 62.300 -0.230 0.000 1.024 2667 V CB -1.375 30.131 31.823 -0.528 0.000 0.651 2667 V HN 0.366 nan 8.190 nan 0.000 0.449 2668 Y N 1.377 121.751 120.300 0.123 0.000 2.030 2668 Y HA -0.251 4.299 4.550 0.000 0.000 0.274 2668 Y C 3.080 179.114 175.900 0.223 0.000 1.153 2668 Y CA 1.818 60.099 58.100 0.301 0.000 1.115 2668 Y CB -0.575 38.123 38.460 0.398 0.000 0.969 2668 Y HN 0.296 nan 8.280 nan 0.000 0.488 2669 N N 0.260 119.199 118.700 0.398 0.000 2.091 2669 N HA -0.239 4.502 4.740 0.000 0.000 0.193 2669 N C 1.863 177.472 175.510 0.165 0.000 1.021 2669 N CA 1.404 54.629 53.050 0.292 0.000 0.862 2669 N CB -0.580 38.022 38.487 0.191 0.000 1.018 2669 N HN 0.406 nan 8.380 nan 0.000 0.429 2670 A N 0.981 123.841 122.820 0.067 0.000 1.883 2670 A HA -0.032 4.288 4.320 0.000 0.000 0.217 2670 A C 2.419 179.945 177.584 -0.096 0.000 1.186 2670 A CA 2.123 54.153 52.037 -0.011 0.000 0.624 2670 A CB -0.768 18.211 19.000 -0.035 0.000 0.822 2670 A HN 0.363 nan 8.150 nan 0.000 0.444 2671 A N -1.626 121.061 122.820 -0.222 0.000 1.872 2671 A HA 0.029 4.349 4.320 0.000 0.000 0.214 2671 A C 2.093 179.456 177.584 -0.369 0.000 1.187 2671 A CA 1.441 53.094 52.037 -0.641 0.000 0.614 2671 A CB -0.797 17.180 19.000 -1.705 0.000 0.826 2671 A HN 0.518 nan 8.150 nan 0.000 0.442 2672 Y N 1.016 121.352 120.300 0.060 0.000 2.128 2672 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 2672 Y C 2.528 178.527 175.900 0.166 0.000 1.154 2672 Y CA 1.553 59.843 58.100 0.316 0.000 1.149 2672 Y CB -0.447 38.205 38.460 0.320 0.000 0.976 2672 Y HN 0.320 nan 8.280 nan 0.000 0.505 2673 N N -0.300 118.543 118.700 0.240 0.000 2.188 2673 N HA -0.140 4.601 4.740 0.000 0.000 0.184 2673 N C 2.011 177.589 175.510 0.114 0.000 1.018 2673 N CA 1.226 54.377 53.050 0.169 0.000 0.858 2673 N CB -0.512 38.065 38.487 0.150 0.000 0.989 2673 N HN 0.369 nan 8.380 nan 0.000 0.426 2674 A N 1.152 123.944 122.820 -0.045 0.000 1.877 2674 A HA -0.005 4.315 4.320 0.000 0.000 0.216 2674 A C 2.375 179.928 177.584 -0.052 0.000 1.186 2674 A CA 1.993 53.914 52.037 -0.194 0.000 0.620 2674 A CB -0.809 17.808 19.000 -0.639 0.000 0.822 2674 A HN 0.318 nan 8.150 nan 0.000 0.443 2675 A N -0.186 122.639 122.820 0.008 0.000 1.930 2675 A HA -0.147 4.173 4.320 0.000 0.000 0.217 2675 A C 1.793 179.357 177.584 -0.033 0.000 1.175 2675 A CA 2.053 54.073 52.037 -0.029 0.000 0.627 2675 A CB -0.684 18.303 19.000 -0.023 0.000 0.815 2675 A HN 0.564 nan 8.150 nan 0.000 0.443 2676 D N -0.879 119.544 120.400 0.040 0.000 2.149 2676 D HA -0.194 4.447 4.640 0.000 0.000 0.198 2676 D C 1.497 177.698 176.300 -0.166 0.000 0.990 2676 D CA 1.396 55.366 54.000 -0.050 0.000 0.839 2676 D CB -0.243 40.514 40.800 -0.072 0.000 0.948 2676 D HN 0.599 nan 8.370 nan 0.000 0.460 2677 H N -0.852 118.221 119.070 0.004 0.000 2.529 2677 H HA 0.473 5.029 4.556 0.000 0.000 0.277 2677 H C 0.191 175.510 175.328 -0.015 0.000 1.004 2677 H CA 0.293 56.339 56.048 -0.004 0.000 1.167 2677 H CB 0.211 29.966 29.762 -0.012 0.000 1.445 2677 H HN 0.118 nan 8.280 nan 0.000 0.554 2678 A N 0.949 123.801 122.820 0.055 0.000 2.282 2678 A HA 0.653 4.973 4.320 0.000 0.000 0.319 2678 A C 0.295 177.883 177.584 0.007 0.000 1.121 2678 A CA -0.262 51.790 52.037 0.024 0.000 0.836 2678 A CB 0.598 19.595 19.000 -0.005 0.000 1.146 2678 A HN 0.293 nan 8.150 nan 0.000 0.494 2679 A N 2.001 124.830 122.820 0.015 0.000 2.462 2679 A HA 0.496 4.816 4.320 0.000 0.000 0.243 2679 A C -1.345 176.241 177.584 0.005 0.000 1.076 2679 A CA -0.874 51.172 52.037 0.015 0.000 0.773 2679 A CB -0.493 18.519 19.000 0.021 0.000 1.010 2679 A HN 0.592 nan 8.150 nan 0.000 0.493 2680 P HA -0.305 nan 4.420 nan 0.000 0.219 2680 P C 1.097 178.414 177.300 0.028 0.000 1.158 2680 P CA 2.303 65.415 63.100 0.020 0.000 0.895 2680 P CB -0.025 31.696 31.700 0.035 0.000 0.792 2681 E N -1.075 119.144 120.200 0.031 0.000 2.209 2681 E HA -0.188 4.162 4.350 0.000 0.000 0.196 2681 E C 0.957 177.586 176.600 0.047 0.000 0.993 2681 E CA 1.279 57.703 56.400 0.041 0.000 0.819 2681 E CB -0.739 28.981 29.700 0.033 0.000 0.745 2681 E HN 0.356 nan 8.360 nan 0.000 0.477 2682 D N 0.707 121.124 120.400 0.029 0.000 2.389 2682 D HA 0.047 4.687 4.640 0.000 0.000 0.206 2682 D C 1.364 177.665 176.300 0.003 0.000 1.055 2682 D CA 0.029 54.046 54.000 0.029 0.000 0.856 2682 D CB 0.122 40.937 40.800 0.024 0.000 0.957 2682 D HN 0.147 nan 8.370 nan 0.000 0.509 2683 K N 0.654 121.017 120.400 -0.061 0.000 2.034 2683 K HA -0.239 4.081 4.320 0.000 0.000 0.214 2683 K C 2.077 178.574 176.600 -0.172 0.000 1.051 2683 K CA 1.365 57.507 56.287 -0.241 0.000 0.931 2683 K CB -0.387 31.797 32.500 -0.527 0.000 0.715 2683 K HN 0.123 nan 8.250 nan 0.000 0.446 2684 Y N 2.018 122.257 120.300 -0.103 0.000 2.097 2684 Y HA -0.274 4.277 4.550 0.000 0.000 0.282 2684 Y C 2.390 178.314 175.900 0.040 0.000 1.152 2684 Y CA 1.911 60.060 58.100 0.083 0.000 1.136 2684 Y CB -0.382 38.136 38.460 0.097 0.000 0.975 2684 Y HN 0.174 nan 8.280 nan 0.000 0.498 2685 E N -0.220 119.945 120.200 -0.057 0.000 2.110 2685 E HA -0.215 4.135 4.350 0.000 0.000 0.193 2685 E C 2.253 178.825 176.600 -0.045 0.000 0.988 2685 E CA 1.029 57.349 56.400 -0.133 0.000 0.804 2685 E CB -0.306 29.384 29.700 -0.015 0.000 0.745 2685 E HN 0.555 nan 8.360 nan 0.000 0.458 2686 A N 0.638 123.475 122.820 0.029 0.000 1.902 2686 A HA -0.184 4.136 4.320 0.000 0.000 0.217 2686 A C 1.961 179.649 177.584 0.173 0.000 1.181 2686 A CA 1.317 53.423 52.037 0.115 0.000 0.623 2686 A CB -0.832 18.194 19.000 0.043 0.000 0.818 2686 A HN 0.482 nan 8.150 nan 0.000 0.443 2687 F N 0.583 120.511 119.950 -0.036 0.000 2.060 2687 F HA -0.133 4.395 4.527 0.000 0.000 0.295 2687 F C 2.349 178.142 175.800 -0.012 0.000 1.120 2687 F CA 1.916 59.920 58.000 0.007 0.000 1.205 2687 F CB -0.583 38.464 39.000 0.077 0.000 0.986 2687 F HN 0.022 nan 8.300 nan 0.000 0.470 2688 V N 0.667 120.692 119.914 0.186 0.000 2.282 2688 V HA -0.314 3.806 4.120 0.000 0.000 0.249 2688 V C 2.418 178.592 176.094 0.134 0.000 1.057 2688 V CA 1.976 64.362 62.300 0.143 0.000 1.032 2688 V CB -0.961 30.677 31.823 -0.308 0.000 0.645 2688 V HN 0.471 nan 8.190 nan 0.000 0.447 2689 L N -0.074 121.162 121.223 0.021 0.000 1.989 2689 L HA -0.222 4.118 4.340 0.000 0.000 0.211 2689 L C 2.323 179.124 176.870 -0.114 0.000 1.071 2689 L CA 2.289 57.097 54.840 -0.053 0.000 0.749 2689 L CB -0.996 41.011 42.059 -0.087 0.000 0.890 2689 L HN 0.441 nan 8.230 nan 0.000 0.431 2690 H N -2.176 116.852 119.070 -0.069 0.000 2.423 2690 H HA -0.111 4.446 4.556 0.000 0.000 0.297 2690 H C 1.712 176.934 175.328 -0.177 0.000 1.075 2690 H CA 1.945 57.924 56.048 -0.114 0.000 1.342 2690 H CB -0.276 29.411 29.762 -0.125 0.000 1.395 2690 H HN 0.435 nan 8.280 nan 0.000 0.530 2691 F N 1.149 120.935 119.950 -0.272 0.000 2.098 2691 F HA -0.216 4.311 4.527 0.000 0.000 0.294 2691 F C 2.633 178.202 175.800 -0.384 0.000 1.107 2691 F CA 1.341 59.081 58.000 -0.433 0.000 1.234 2691 F CB -0.401 38.190 39.000 -0.682 0.000 1.002 2691 F HN 0.178 nan 8.300 nan 0.000 0.472 2692 S N -0.323 115.315 115.700 -0.104 0.000 2.368 2692 S HA -0.235 4.235 4.470 0.000 0.000 0.225 2692 S C 1.852 176.361 174.600 -0.152 0.000 1.030 2692 S CA 1.547 59.706 58.200 -0.068 0.000 0.999 2692 S CB -0.880 62.412 63.200 0.153 0.000 0.844 2692 S HN 0.615 nan 8.310 nan 0.000 0.459 2693 E N 1.709 121.818 120.200 -0.151 0.000 2.047 2693 E HA 0.003 4.353 4.350 0.000 0.000 0.191 2693 E C 2.545 179.039 176.600 -0.177 0.000 0.987 2693 E CA 0.921 57.236 56.400 -0.142 0.000 0.799 2693 E CB -0.460 29.159 29.700 -0.134 0.000 0.752 2693 E HN 0.693 nan 8.360 nan 0.000 0.449 2694 A N 1.308 123.989 122.820 -0.231 0.000 1.908 2694 A HA -0.198 4.122 4.320 0.000 0.000 0.218 2694 A C 2.166 179.563 177.584 -0.312 0.000 1.181 2694 A CA 1.159 53.045 52.037 -0.252 0.000 0.627 2694 A CB -0.539 18.289 19.000 -0.286 0.000 0.818 2694 A HN 0.207 nan 8.150 nan 0.000 0.445 2695 L N -0.518 120.438 121.223 -0.444 0.000 2.093 2695 L HA -0.070 4.270 4.340 0.000 0.000 0.208 2695 L C 2.455 179.197 176.870 -0.213 0.000 1.085 2695 L CA 1.810 56.408 54.840 -0.403 0.000 0.755 2695 L CB -0.491 41.263 42.059 -0.509 0.000 0.904 2695 L HN 0.337 nan 8.230 nan 0.000 0.435 2696 R N -0.783 119.618 120.500 -0.165 0.000 2.096 2696 R HA -0.106 4.234 4.340 0.000 0.000 0.235 2696 R C 2.277 178.524 176.300 -0.088 0.000 1.127 2696 R CA 1.755 57.798 56.100 -0.096 0.000 0.968 2696 R CB -0.361 29.897 30.300 -0.070 0.000 0.861 2696 R HN 0.387 nan 8.270 nan 0.000 0.440 2697 I N 0.125 120.633 120.570 -0.103 0.000 2.142 2697 I HA -0.282 3.888 4.170 0.000 0.000 0.240 2697 I C 1.951 178.017 176.117 -0.085 0.000 1.078 2697 I CA 1.054 62.304 61.300 -0.083 0.000 1.343 2697 I CB -0.150 37.799 38.000 -0.086 0.000 1.046 2697 I HN 0.096 nan 8.210 nan 0.000 0.405 2698 I N 1.012 121.514 120.570 -0.114 0.000 2.335 2698 I HA -0.252 3.918 4.170 0.000 0.000 0.251 2698 I C 2.433 178.501 176.117 -0.081 0.000 1.129 2698 I CA 1.438 62.675 61.300 -0.106 0.000 1.402 2698 I CB -0.579 37.332 38.000 -0.148 0.000 1.069 2698 I HN 0.146 nan 8.210 nan 0.000 0.424 2699 A N -0.588 122.185 122.820 -0.079 0.000 2.167 2699 A HA 0.351 4.671 4.320 0.000 0.000 0.214 2699 A C 1.930 179.490 177.584 -0.039 0.000 1.151 2699 A CA 0.785 52.790 52.037 -0.053 0.000 0.735 2699 A CB -0.790 18.182 19.000 -0.047 0.000 0.802 2699 A HN 0.611 nan 8.150 nan 0.000 0.467 2700 G N -1.277 107.498 108.800 -0.042 0.000 2.137 2700 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 2700 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 2700 G C 0.258 175.143 174.900 -0.026 0.000 1.002 2700 G CA 0.349 45.431 45.100 -0.031 0.000 0.702 2700 G HN 0.559 nan 8.290 nan 0.000 0.515 2701 T N 2.487 117.023 114.554 -0.029 0.000 2.761 2701 T HA 0.428 4.778 4.350 0.000 0.000 0.296 2701 T C 0.045 174.733 174.700 -0.020 0.000 0.934 2701 T CA -0.223 61.864 62.100 -0.021 0.000 1.091 2701 T CB 1.813 70.668 68.868 -0.023 0.000 0.896 2701 T HN 0.220 nan 8.240 nan 0.000 0.515 2702 P HA -0.078 nan 4.420 nan 0.000 0.216 2702 P C 0.182 177.479 177.300 -0.005 0.000 1.153 2702 P CA 0.992 64.086 63.100 -0.010 0.000 0.848 2702 P CB 0.412 32.107 31.700 -0.008 0.000 0.787 2703 E N 0.873 121.072 120.200 -0.001 0.000 1.936 2703 E HA 0.100 4.450 4.350 0.000 0.000 0.267 2703 E C 0.962 177.567 176.600 0.007 0.000 1.076 2703 E CA -0.161 56.244 56.400 0.009 0.000 0.870 2703 E CB 1.398 31.105 29.700 0.011 0.000 1.093 2703 E HN 0.050 nan 8.360 nan 0.000 0.411 2704 V N 1.859 121.780 119.914 0.013 0.000 3.406 2704 V HA -0.076 4.044 4.120 0.000 0.000 0.263 2704 V C 1.417 177.524 176.094 0.022 0.000 1.172 2704 V CA 1.224 63.524 62.300 -0.000 0.000 1.140 2704 V CB -0.279 31.534 31.823 -0.017 0.000 0.784 2704 V HN 0.538 nan 8.190 nan 0.000 0.467 2705 H N 0.916 119.960 119.070 -0.045 0.000 2.276 2705 H HA 0.720 5.276 4.556 0.000 0.000 0.324 2705 H C 0.840 176.148 175.328 -0.034 0.000 1.093 2705 H CA 1.302 57.322 56.048 -0.046 0.000 1.539 2705 H CB 0.634 30.370 29.762 -0.044 0.000 1.479 2705 H HN 0.682 nan 8.280 nan 0.000 0.582 2706 A N -0.754 122.046 122.820 -0.033 0.000 2.467 2706 A HA 0.554 4.874 4.320 0.000 0.000 0.301 2706 A C -1.409 176.174 177.584 -0.002 0.000 1.126 2706 A CA -0.120 51.863 52.037 -0.091 0.000 0.632 2706 A CB 0.406 19.277 19.000 -0.215 0.000 1.331 2706 A HN 0.196 nan 8.150 nan 0.000 0.482 2707 V N 0.000 119.905 119.914 -0.015 0.000 2.409 2707 V HA 0.000 4.120 4.120 0.000 0.000 0.244 2707 V CA 0.000 62.300 62.300 0.001 0.000 1.235 2707 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 2707 V HN 0.000 nan 8.190 nan 0.000 0.556