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 2wdg_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.702 31.700 0.003 0.000 0.726 3 K N 0.893 121.290 120.400 -0.005 0.000 2.284 3 K HA 0.317 4.637 4.320 0.000 0.000 0.287 3 K C 0.264 176.877 176.600 0.022 0.000 1.081 3 K CA -0.567 55.713 56.287 -0.012 0.000 0.910 3 K CB 0.858 33.339 32.500 -0.032 0.000 1.088 3 K HN 0.241 nan 8.250 nan 0.000 0.478 4 K N 1.809 122.239 120.400 0.050 0.000 2.591 4 K HA -0.035 4.285 4.320 0.000 0.000 0.280 4 K C -0.829 175.849 176.600 0.130 0.000 0.964 4 K CA 0.454 56.802 56.287 0.101 0.000 1.014 4 K CB 0.440 33.044 32.500 0.174 0.000 0.877 4 K HN 0.267 nan 8.250 nan 0.000 0.502 5 V N 5.264 125.222 119.914 0.073 0.000 2.686 5 V HA 0.499 4.619 4.120 0.000 0.000 0.306 5 V C -1.011 175.060 176.094 -0.039 0.000 1.065 5 V CA -0.896 61.426 62.300 0.038 0.000 0.894 5 V CB 1.549 33.382 31.823 0.017 0.000 1.004 5 V HN 0.600 nan 8.190 nan 0.000 0.424 6 L N 2.770 123.922 121.223 -0.118 0.000 2.322 6 L HA 0.959 5.299 4.340 0.000 0.000 0.252 6 L C -0.038 176.721 176.870 -0.185 0.000 1.055 6 L CA -0.511 54.210 54.840 -0.198 0.000 0.849 6 L CB 2.390 44.209 42.059 -0.399 0.000 1.446 6 L HN 0.803 nan 8.230 nan 0.000 0.416 7 T N -2.304 112.147 114.554 -0.172 0.000 2.971 7 T HA 0.908 5.258 4.350 0.000 0.000 0.304 7 T C -0.415 174.206 174.700 -0.132 0.000 1.038 7 T CA -0.388 61.632 62.100 -0.134 0.000 1.007 7 T CB 1.778 70.598 68.868 -0.080 0.000 1.055 7 T HN 1.007 nan 8.240 nan 0.000 0.451 8 G N 0.809 109.535 108.800 -0.123 0.000 2.721 8 G HA2 0.651 4.611 3.960 0.000 0.000 0.296 8 G HA3 0.651 4.611 3.960 0.000 0.000 0.296 8 G C -1.336 173.521 174.900 -0.073 0.000 1.383 8 G CA -0.730 44.310 45.100 -0.101 0.000 0.788 8 G HN 1.002 nan 8.290 nan 0.000 0.500 9 V N -0.114 119.765 119.914 -0.059 0.000 2.532 9 V HA 0.586 4.706 4.120 0.000 0.000 0.295 9 V C 0.555 176.625 176.094 -0.040 0.000 1.041 9 V CA -0.899 61.381 62.300 -0.033 0.000 0.926 9 V CB 1.348 33.163 31.823 -0.013 0.000 0.992 9 V HN 0.581 nan 8.190 nan 0.000 0.457 10 V N 3.846 123.753 119.914 -0.012 0.000 2.715 10 V HA 0.192 4.312 4.120 0.000 0.000 0.299 10 V C 0.946 177.046 176.094 0.010 0.000 1.054 10 V CA 0.377 62.674 62.300 -0.004 0.000 1.077 10 V CB 1.278 33.119 31.823 0.030 0.000 0.972 10 V HN 0.894 nan 8.190 nan 0.000 0.484 11 V N 0.051 119.967 119.914 0.003 0.000 3.330 11 V HA 0.551 4.671 4.120 0.000 0.000 0.309 11 V C 0.174 176.339 176.094 0.118 0.000 1.481 11 V CA 0.349 62.690 62.300 0.068 0.000 1.068 11 V CB 0.225 31.996 31.823 -0.086 0.000 0.935 11 V HN 0.856 nan 8.190 nan 0.000 0.453 12 S N 1.426 117.170 115.700 0.073 0.000 2.604 12 S HA 0.456 4.926 4.470 0.000 0.000 0.296 12 S C -1.172 173.464 174.600 0.059 0.000 1.097 12 S CA 0.337 58.583 58.200 0.077 0.000 0.883 12 S CB 1.792 65.045 63.200 0.088 0.000 1.081 12 S HN 0.640 nan 8.310 nan 0.000 0.448 13 D N 1.920 122.355 120.400 0.057 0.000 2.525 13 D HA 0.189 4.829 4.640 0.000 0.000 0.231 13 D C 0.082 176.411 176.300 0.048 0.000 1.216 13 D CA -0.258 53.773 54.000 0.053 0.000 0.813 13 D CB -0.037 40.794 40.800 0.052 0.000 1.108 13 D HN 0.439 nan 8.370 nan 0.000 0.524 14 K N 0.663 121.092 120.400 0.049 0.000 3.256 14 K HA 0.243 4.563 4.320 0.000 0.000 0.285 14 K C -0.255 176.371 176.600 0.044 0.000 1.086 14 K CA 0.390 56.703 56.287 0.044 0.000 1.125 14 K CB -0.283 32.245 32.500 0.046 0.000 1.292 14 K HN 0.260 nan 8.250 nan 0.000 0.312 15 M N -0.026 119.601 119.600 0.045 0.000 2.578 15 M HA 0.135 4.615 4.480 0.000 0.000 0.276 15 M C -1.184 175.144 176.300 0.048 0.000 1.245 15 M CA -0.707 54.621 55.300 0.047 0.000 0.871 15 M CB 2.808 35.440 32.600 0.053 0.000 1.722 15 M HN 0.053 nan 8.290 nan 0.000 0.473 16 Q N 1.955 121.785 119.800 0.050 0.000 2.344 16 Q HA 0.228 4.568 4.340 0.000 0.000 0.253 16 Q C -0.591 175.450 176.000 0.069 0.000 1.050 16 Q CA 0.105 55.939 55.803 0.052 0.000 0.912 16 Q CB 0.345 29.112 28.738 0.048 0.000 1.258 16 Q HN 0.505 nan 8.270 nan 0.000 0.443 17 K N 0.189 120.622 120.400 0.056 0.000 3.160 17 K HA -0.163 4.157 4.320 0.000 0.000 0.280 17 K C -0.547 176.093 176.600 0.066 0.000 1.154 17 K CA 0.790 57.103 56.287 0.043 0.000 0.822 17 K CB -1.566 30.987 32.500 0.088 0.000 1.239 17 K HN 0.578 nan 8.250 nan 0.000 0.489 18 T N -0.423 114.174 114.554 0.071 0.000 2.864 18 T HA 0.715 5.065 4.350 0.000 0.000 0.289 18 T C -0.641 174.094 174.700 0.059 0.000 1.082 18 T CA -0.396 61.754 62.100 0.084 0.000 1.009 18 T CB 2.645 71.567 68.868 0.091 0.000 1.234 18 T HN 0.224 nan 8.240 nan 0.000 0.526 19 V N -0.965 118.982 119.914 0.054 0.000 2.719 19 V HA 0.423 4.543 4.120 0.000 0.000 0.289 19 V C -0.346 175.763 176.094 0.025 0.000 1.167 19 V CA -1.089 61.233 62.300 0.038 0.000 0.929 19 V CB 0.620 32.459 31.823 0.027 0.000 1.050 19 V HN 0.889 nan 8.190 nan 0.000 0.448 20 T N 4.034 118.601 114.554 0.021 0.000 2.817 20 T HA 0.445 4.795 4.350 0.000 0.000 0.295 20 T C 0.129 174.806 174.700 -0.038 0.000 0.958 20 T CA 0.130 62.228 62.100 -0.003 0.000 1.157 20 T CB 1.111 69.974 68.868 -0.008 0.000 0.898 20 T HN 0.703 nan 8.240 nan 0.000 0.536 21 V N 4.726 124.617 119.914 -0.039 0.000 2.513 21 V HA 0.411 4.531 4.120 0.000 0.000 0.299 21 V C -0.307 175.739 176.094 -0.079 0.000 1.035 21 V CA -0.971 61.288 62.300 -0.068 0.000 0.889 21 V CB 1.810 33.583 31.823 -0.084 0.000 0.988 21 V HN 0.645 nan 8.190 nan 0.000 0.440 22 L N 6.788 127.937 121.223 -0.124 0.000 2.264 22 L HA 0.575 4.915 4.340 0.000 0.000 0.287 22 L C -0.393 176.426 176.870 -0.085 0.000 1.039 22 L CA 0.107 54.869 54.840 -0.131 0.000 0.829 22 L CB 1.288 43.219 42.059 -0.214 0.000 1.211 22 L HN 0.433 nan 8.230 nan 0.000 0.427 23 V N 5.473 125.360 119.914 -0.045 0.000 2.394 23 V HA 0.419 4.539 4.120 0.000 0.000 0.282 23 V C 0.266 176.349 176.094 -0.019 0.000 1.031 23 V CA -0.710 61.546 62.300 -0.073 0.000 0.881 23 V CB 1.402 33.127 31.823 -0.164 0.000 0.982 23 V HN 0.707 nan 8.190 nan 0.000 0.451 24 E N 4.316 124.500 120.200 -0.027 0.000 2.250 24 E HA 0.683 5.033 4.350 0.000 0.000 0.269 24 E C -0.345 176.260 176.600 0.008 0.000 1.018 24 E CA -0.797 55.600 56.400 -0.005 0.000 0.873 24 E CB 2.121 31.814 29.700 -0.012 0.000 1.134 24 E HN 0.504 nan 8.360 nan 0.000 0.403 25 R N 1.622 122.140 120.500 0.029 0.000 2.522 25 R HA 0.109 4.449 4.340 0.000 0.000 0.273 25 R C -1.624 174.711 176.300 0.059 0.000 1.133 25 R CA -0.316 55.824 56.100 0.068 0.000 0.969 25 R CB 1.311 31.685 30.300 0.124 0.000 1.235 25 R HN 0.694 nan 8.270 nan 0.000 0.433 26 Q N 3.362 123.200 119.800 0.063 0.000 2.416 26 Q HA 0.776 5.116 4.340 0.000 0.000 0.279 26 Q C -0.975 175.107 176.000 0.137 0.000 1.101 26 Q CA -0.916 54.867 55.803 -0.033 0.000 0.830 26 Q CB 2.277 30.984 28.738 -0.052 0.000 1.402 26 Q HN 0.471 nan 8.270 nan 0.000 0.445 27 F N -4.312 115.650 119.950 0.020 0.000 2.842 27 F HA 0.591 5.118 4.527 0.000 0.000 0.319 27 F C -3.289 172.533 175.800 0.038 0.000 1.159 27 F CA -2.602 55.411 58.000 0.021 0.000 0.902 27 F CB 0.125 39.131 39.000 0.009 0.000 1.311 27 F HN 0.281 nan 8.300 nan 0.000 0.453 28 P HA 0.136 nan 4.420 nan 0.000 0.276 28 P C -0.802 176.748 177.300 0.416 0.000 1.235 28 P CA 0.201 63.472 63.100 0.286 0.000 0.772 28 P CB 0.287 32.101 31.700 0.190 0.000 0.871 29 H N 7.338 126.542 119.070 0.222 0.000 3.004 29 H HA 0.011 4.567 4.556 0.000 0.000 0.316 29 H C -1.143 174.274 175.328 0.148 0.000 1.014 29 H CA -1.455 54.735 56.048 0.237 0.000 1.454 29 H CB 0.494 30.374 29.762 0.196 0.000 1.472 29 H HN 0.332 nan 8.280 nan 0.000 0.571 30 P HA -0.219 nan 4.420 nan 0.000 0.218 30 P C 1.200 178.596 177.300 0.161 0.000 1.150 30 P CA 1.092 64.261 63.100 0.115 0.000 0.841 30 P CB 0.484 32.161 31.700 -0.038 0.000 0.784 31 L N -3.978 117.452 121.223 0.345 0.000 2.878 31 L HA 0.292 4.632 4.340 0.000 0.000 0.253 31 L C 1.184 177.682 176.870 -0.620 0.000 1.135 31 L CA 0.435 55.130 54.840 -0.240 0.000 0.943 31 L CB 0.134 41.904 42.059 -0.481 0.000 1.307 31 L HN -0.241 nan 8.230 nan 0.000 0.545 32 Y N -1.345 118.836 120.300 -0.199 0.000 2.682 32 Y HA 0.465 5.015 4.550 0.000 0.000 0.251 32 Y C 1.831 177.687 175.900 -0.072 0.000 1.172 32 Y CA -0.046 57.886 58.100 -0.280 0.000 1.186 32 Y CB 0.638 38.739 38.460 -0.598 0.000 1.216 32 Y HN 0.128 nan 8.280 nan 0.000 0.540 33 G N 1.508 110.398 108.800 0.149 0.000 4.293 33 G HA2 -0.495 3.465 3.960 0.000 0.000 0.222 33 G HA3 -0.495 3.465 3.960 0.000 0.000 0.222 33 G C 0.687 175.674 174.900 0.146 0.000 1.452 33 G CA 0.831 46.014 45.100 0.139 0.000 1.312 33 G HN 0.399 nan 8.290 nan 0.000 0.709 34 K N 1.178 121.646 120.400 0.113 0.000 2.490 34 K HA 0.073 4.393 4.320 0.000 0.000 0.264 34 K C 0.631 177.277 176.600 0.076 0.000 1.027 34 K CA 0.467 56.800 56.287 0.076 0.000 1.139 34 K CB 0.026 32.555 32.500 0.049 0.000 0.792 34 K HN 0.625 nan 8.250 nan 0.000 0.479 35 V N 7.234 127.166 119.914 0.031 0.000 2.425 35 V HA 0.084 4.204 4.120 0.000 0.000 0.276 35 V C 0.708 176.752 176.094 -0.082 0.000 1.017 35 V CA -0.121 62.172 62.300 -0.012 0.000 1.062 35 V CB -0.851 30.966 31.823 -0.010 0.000 0.997 35 V HN 0.598 nan 8.190 nan 0.000 0.476 36 I N 1.856 122.302 120.570 -0.207 0.000 2.577 36 I HA 0.721 4.891 4.170 0.000 0.000 0.305 36 I C -0.146 175.730 176.117 -0.402 0.000 0.986 36 I CA -0.906 60.227 61.300 -0.278 0.000 1.189 36 I CB 1.613 39.436 38.000 -0.295 0.000 1.355 36 I HN 0.393 nan 8.210 nan 0.000 0.476 37 K N 3.419 123.668 120.400 -0.251 0.000 2.208 37 K HA 0.721 5.041 4.320 0.000 0.000 0.247 37 K C -0.899 175.608 176.600 -0.154 0.000 0.953 37 K CA -0.904 55.266 56.287 -0.194 0.000 0.837 37 K CB 2.142 34.584 32.500 -0.096 0.000 1.131 37 K HN 0.573 nan 8.250 nan 0.000 0.431 38 R N 0.331 120.781 120.500 -0.082 0.000 2.594 38 R HA 0.299 4.639 4.340 0.000 0.000 0.265 38 R C -1.588 174.733 176.300 0.036 0.000 1.070 38 R CA -0.347 55.752 56.100 -0.003 0.000 0.909 38 R CB 1.630 31.963 30.300 0.055 0.000 1.243 38 R HN 0.836 nan 8.270 nan 0.000 0.455 39 S N 1.913 117.640 115.700 0.044 0.000 2.671 39 S HA 0.758 5.228 4.470 0.000 0.000 0.299 39 S C -1.097 173.536 174.600 0.055 0.000 1.116 39 S CA -0.918 57.310 58.200 0.046 0.000 0.912 39 S CB 2.244 65.460 63.200 0.027 0.000 1.130 39 S HN 0.607 nan 8.310 nan 0.000 0.501 40 K N 0.005 120.445 120.400 0.066 0.000 2.546 40 K HA 0.430 4.750 4.320 0.000 0.000 0.264 40 K C -1.946 174.696 176.600 0.070 0.000 0.937 40 K CA -0.587 55.731 56.287 0.051 0.000 0.833 40 K CB 1.760 34.313 32.500 0.089 0.000 1.378 40 K HN 0.691 nan 8.250 nan 0.000 0.432 41 K N 2.678 123.052 120.400 -0.043 0.000 2.235 41 K HA 0.334 4.654 4.320 0.000 0.000 0.266 41 K C -1.530 175.027 176.600 -0.073 0.000 0.980 41 K CA -0.708 55.564 56.287 -0.025 0.000 0.849 41 K CB 0.988 33.429 32.500 -0.098 0.000 1.098 41 K HN 0.348 nan 8.250 nan 0.000 0.445 42 Y N 2.357 122.562 120.300 -0.158 0.000 2.341 42 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 42 Y C 0.016 175.863 175.900 -0.088 0.000 0.965 42 Y CA -0.923 57.081 58.100 -0.160 0.000 1.108 42 Y CB 1.087 39.324 38.460 -0.371 0.000 1.180 42 Y HN 0.279 nan 8.280 nan 0.000 0.458 43 L N 4.218 125.502 121.223 0.101 0.000 2.325 43 L HA 0.540 4.880 4.340 0.000 0.000 0.284 43 L C 0.371 177.327 176.870 0.143 0.000 1.089 43 L CA -0.494 54.401 54.840 0.093 0.000 0.836 43 L CB 0.246 42.351 42.059 0.076 0.000 1.184 43 L HN 0.737 nan 8.230 nan 0.000 0.444 44 A N 2.671 125.556 122.820 0.108 0.000 2.295 44 A HA 0.416 4.736 4.320 0.000 0.000 0.318 44 A C -0.805 176.862 177.584 0.138 0.000 1.134 44 A CA -0.496 51.615 52.037 0.123 0.000 0.827 44 A CB 0.602 19.617 19.000 0.025 0.000 1.136 44 A HN 0.740 nan 8.150 nan 0.000 0.493 45 H N 0.828 119.930 119.070 0.054 0.000 2.594 45 H HA 0.457 5.013 4.556 0.000 0.000 0.304 45 H C -1.251 174.103 175.328 0.043 0.000 1.068 45 H CA -0.303 55.773 56.048 0.047 0.000 1.308 45 H CB 0.887 30.677 29.762 0.046 0.000 1.409 45 H HN 0.499 nan 8.280 nan 0.000 0.460 46 D N 7.426 127.628 120.400 -0.331 0.000 2.460 46 D HA 0.166 4.806 4.640 0.000 0.000 0.268 46 D C -1.828 174.265 176.300 -0.345 0.000 1.153 46 D CA -2.512 51.359 54.000 -0.216 0.000 0.929 46 D CB 1.214 42.036 40.800 0.036 0.000 1.015 46 D HN 0.406 nan 8.370 nan 0.000 0.502 47 P HA -0.141 nan 4.420 nan 0.000 0.219 47 P C 0.462 177.716 177.300 -0.076 0.000 1.146 47 P CA 1.048 63.979 63.100 -0.282 0.000 0.808 47 P CB 0.507 32.137 31.700 -0.118 0.000 0.779 48 E N -0.498 119.674 120.200 -0.046 0.000 2.474 48 E HA 0.036 4.386 4.350 0.000 0.000 0.195 48 E C -0.063 176.526 176.600 -0.019 0.000 1.039 48 E CA -0.270 56.118 56.400 -0.020 0.000 0.881 48 E CB -0.114 29.573 29.700 -0.022 0.000 0.970 48 E HN 0.251 nan 8.360 nan 0.000 0.486 49 E N 0.985 121.182 120.200 -0.005 0.000 2.228 49 E HA -0.284 4.066 4.350 0.000 0.000 0.213 49 E C 0.643 177.238 176.600 -0.008 0.000 1.282 49 E CA 0.851 57.258 56.400 0.013 0.000 0.707 49 E CB -0.905 28.800 29.700 0.008 0.000 1.150 49 E HN 0.466 nan 8.360 nan 0.000 0.362 50 K N -1.049 119.327 120.400 -0.039 0.000 2.216 50 K HA 0.019 4.339 4.320 0.000 0.000 0.207 50 K C 0.474 176.977 176.600 -0.162 0.000 1.041 50 K CA 0.006 56.193 56.287 -0.167 0.000 0.966 50 K CB -0.219 32.075 32.500 -0.345 0.000 0.955 50 K HN 0.055 nan 8.250 nan 0.000 0.468 51 Y N 4.710 124.999 120.300 -0.019 0.000 2.852 51 Y HA -0.107 4.443 4.550 0.000 0.000 0.343 51 Y C 0.741 176.636 175.900 -0.007 0.000 1.280 51 Y CA -0.068 58.024 58.100 -0.013 0.000 1.604 51 Y CB 0.030 38.481 38.460 -0.015 0.000 1.216 51 Y HN 0.170 nan 8.280 nan 0.000 0.541 52 K N 2.746 123.205 120.400 0.099 0.000 2.267 52 K HA 0.547 4.867 4.320 0.000 0.000 0.236 52 K C -0.486 176.156 176.600 0.070 0.000 1.030 52 K CA -1.143 55.183 56.287 0.066 0.000 0.930 52 K CB 1.112 33.629 32.500 0.030 0.000 1.182 52 K HN 0.483 nan 8.250 nan 0.000 0.474 53 L N 0.561 121.817 121.223 0.054 0.000 2.489 53 L HA 0.085 4.425 4.340 0.000 0.000 0.285 53 L C 1.295 178.194 176.870 0.048 0.000 1.259 53 L CA 2.439 57.311 54.840 0.053 0.000 0.828 53 L CB -0.377 41.712 42.059 0.050 0.000 1.094 53 L HN 1.036 nan 8.230 nan 0.000 0.524 54 G N 1.185 110.013 108.800 0.047 0.000 2.205 54 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 54 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 54 G C 0.144 175.067 174.900 0.037 0.000 0.977 54 G CA 0.606 45.730 45.100 0.039 0.000 0.652 54 G HN 0.722 nan 8.290 nan 0.000 0.539 55 D N -0.736 119.693 120.400 0.049 0.000 2.304 55 D HA 0.511 5.151 4.640 0.000 0.000 0.247 55 D C 0.291 176.617 176.300 0.042 0.000 1.089 55 D CA -0.078 53.959 54.000 0.062 0.000 0.910 55 D CB 1.674 42.543 40.800 0.115 0.000 1.199 55 D HN 0.087 nan 8.370 nan 0.000 0.426 56 V N 3.062 122.999 119.914 0.039 0.000 2.293 56 V HA 0.324 4.444 4.120 0.000 0.000 0.275 56 V C 0.295 176.396 176.094 0.011 0.000 1.021 56 V CA -0.565 61.741 62.300 0.010 0.000 0.815 56 V CB 0.778 32.604 31.823 0.005 0.000 1.025 56 V HN 0.428 nan 8.190 nan 0.000 0.448 57 V N 2.113 122.010 119.914 -0.028 0.000 3.302 57 V HA 0.743 4.863 4.120 0.000 0.000 0.304 57 V C -0.368 175.666 176.094 -0.101 0.000 1.209 57 V CA -0.773 61.486 62.300 -0.068 0.000 1.032 57 V CB 2.224 33.926 31.823 -0.201 0.000 1.219 57 V HN 0.697 nan 8.190 nan 0.000 0.469 58 E N 0.808 120.934 120.200 -0.123 0.000 2.238 58 E HA 0.572 4.922 4.350 0.000 0.000 0.267 58 E C -1.443 175.087 176.600 -0.117 0.000 0.887 58 E CA -0.825 55.511 56.400 -0.106 0.000 0.769 58 E CB 2.238 31.903 29.700 -0.059 0.000 1.187 58 E HN 0.566 nan 8.360 nan 0.000 0.416 59 I N 2.707 123.209 120.570 -0.113 0.000 2.493 59 I HA 0.493 4.663 4.170 0.000 0.000 0.298 59 I C 0.050 176.249 176.117 0.135 0.000 0.998 59 I CA -0.846 60.436 61.300 -0.031 0.000 1.137 59 I CB 1.200 39.051 38.000 -0.249 0.000 1.310 59 I HN 0.572 nan 8.210 nan 0.000 0.445 60 I N 3.617 124.357 120.570 0.284 0.000 2.499 60 I HA 0.294 4.464 4.170 0.000 0.000 0.288 60 I C 0.259 176.411 176.117 0.058 0.000 1.048 60 I CA -0.534 60.886 61.300 0.201 0.000 1.062 60 I CB 1.794 39.832 38.000 0.063 0.000 1.238 60 I HN 0.762 nan 8.210 nan 0.000 0.426 61 E N 5.377 125.495 120.200 -0.138 0.000 2.820 61 E HA 0.010 4.360 4.350 0.000 0.000 0.251 61 E C -1.072 175.261 176.600 -0.445 0.000 0.944 61 E CA 0.635 56.595 56.400 -0.733 0.000 0.955 61 E CB 0.535 30.052 29.700 -0.305 0.000 0.904 61 E HN 0.643 nan 8.360 nan 0.000 0.513 62 S N 3.508 118.898 115.700 -0.517 0.000 2.732 62 S HA 0.374 4.844 4.470 0.000 0.000 0.293 62 S C -0.689 173.796 174.600 -0.192 0.000 1.159 62 S CA -0.924 57.131 58.200 -0.241 0.000 0.847 62 S CB 1.447 64.567 63.200 -0.133 0.000 1.169 62 S HN 0.595 nan 8.310 nan 0.000 0.501 63 R N 1.347 121.778 120.500 -0.116 0.000 2.623 63 R HA 0.159 4.499 4.340 0.000 0.000 0.271 63 R C -2.634 173.611 176.300 -0.092 0.000 1.043 63 R CA -1.109 54.936 56.100 -0.092 0.000 1.083 63 R CB -0.230 30.031 30.300 -0.066 0.000 0.974 63 R HN 0.243 nan 8.270 nan 0.000 0.436 64 P HA -0.063 nan 4.420 nan 0.000 0.260 64 P C -0.066 177.187 177.300 -0.078 0.000 1.172 64 P CA 0.633 63.694 63.100 -0.066 0.000 0.760 64 P CB 0.322 31.992 31.700 -0.050 0.000 0.773 65 I N 0.898 121.416 120.570 -0.086 0.000 3.939 65 I HA 0.063 4.233 4.170 0.000 0.000 0.313 65 I C 0.753 176.813 176.117 -0.095 0.000 1.274 65 I CA 0.456 61.670 61.300 -0.142 0.000 1.301 65 I CB 0.308 38.163 38.000 -0.242 0.000 1.105 65 I HN 0.432 nan 8.210 nan 0.000 0.427 66 S N -0.117 115.554 115.700 -0.048 0.000 2.645 66 S HA 0.230 4.700 4.470 0.000 0.000 0.268 66 S C -0.801 173.794 174.600 -0.008 0.000 1.110 66 S CA -1.036 57.150 58.200 -0.023 0.000 0.823 66 S CB 1.618 64.812 63.200 -0.009 0.000 1.091 66 S HN 0.090 nan 8.310 nan 0.000 0.466 67 K N 0.203 120.601 120.400 -0.003 0.000 2.397 67 K HA 0.182 4.502 4.320 0.000 0.000 0.265 67 K C 1.012 177.618 176.600 0.010 0.000 0.982 67 K CA 0.662 56.949 56.287 0.000 0.000 0.931 67 K CB 0.148 32.648 32.500 -0.000 0.000 0.943 67 K HN 0.922 nan 8.250 nan 0.000 0.501 68 R N 0.583 121.090 120.500 0.011 0.000 4.070 68 R HA -0.231 4.109 4.340 0.000 0.000 0.439 68 R C -0.693 175.636 176.300 0.047 0.000 0.831 68 R CA 2.443 58.554 56.100 0.017 0.000 1.684 68 R CB -1.353 28.953 30.300 0.011 0.000 2.331 68 R HN 0.693 nan 8.270 nan 0.000 0.477 69 K N 0.424 120.856 120.400 0.054 0.000 2.354 69 K HA 0.346 4.666 4.320 0.000 0.000 0.257 69 K C -0.634 176.018 176.600 0.086 0.000 1.062 69 K CA -0.511 55.831 56.287 0.091 0.000 0.971 69 K CB 0.628 33.169 32.500 0.069 0.000 1.305 69 K HN 0.053 nan 8.250 nan 0.000 0.449 70 R N 2.950 123.547 120.500 0.162 0.000 2.776 70 R HA 0.298 4.638 4.340 0.000 0.000 0.391 70 R C -1.570 174.671 176.300 -0.098 0.000 1.116 70 R CA -0.138 55.981 56.100 0.033 0.000 1.056 70 R CB 0.282 30.575 30.300 -0.012 0.000 1.369 70 R HN 0.356 nan 8.270 nan 0.000 0.590 71 F N -0.586 119.404 119.950 0.066 0.000 2.605 71 F HA 0.452 4.979 4.527 0.000 0.000 0.320 71 F C -0.084 175.750 175.800 0.057 0.000 1.159 71 F CA -0.797 57.239 58.000 0.060 0.000 0.999 71 F CB 1.730 40.781 39.000 0.084 0.000 1.258 71 F HN -0.225 nan 8.300 nan 0.000 0.464 72 R N 2.302 122.907 120.500 0.175 0.000 2.407 72 R HA 0.652 4.992 4.340 0.000 0.000 0.303 72 R C -0.883 175.457 176.300 0.067 0.000 0.981 72 R CA -1.040 55.144 56.100 0.140 0.000 0.905 72 R CB 1.819 32.185 30.300 0.111 0.000 1.099 72 R HN 0.345 nan 8.270 nan 0.000 0.459 73 V N 4.210 124.102 119.914 -0.036 0.000 2.788 73 V HA -0.106 4.014 4.120 0.000 0.000 0.307 73 V C 1.232 177.235 176.094 -0.151 0.000 1.069 73 V CA 0.425 62.596 62.300 -0.215 0.000 1.173 73 V CB 0.734 32.215 31.823 -0.571 0.000 0.925 73 V HN 0.689 nan 8.190 nan 0.000 0.492 74 L N 4.433 125.569 121.223 -0.145 0.000 2.379 74 L HA 0.385 4.725 4.340 0.000 0.000 0.190 74 L C 0.790 177.657 176.870 -0.005 0.000 1.111 74 L CA 1.249 56.061 54.840 -0.046 0.000 0.820 74 L CB 0.261 42.309 42.059 -0.019 0.000 1.046 74 L HN 0.951 nan 8.230 nan 0.000 0.485 75 R N -0.525 119.965 120.500 -0.017 0.000 2.664 75 R HA 0.342 4.682 4.340 0.000 0.000 0.260 75 R C -1.485 174.890 176.300 0.125 0.000 1.062 75 R CA -0.842 55.327 56.100 0.115 0.000 0.902 75 R CB 0.908 31.261 30.300 0.088 0.000 1.258 75 R HN -0.022 nan 8.270 nan 0.000 0.465 76 L N 1.885 123.270 121.223 0.269 0.000 2.426 76 L HA 0.311 4.651 4.340 0.000 0.000 0.271 76 L C -0.342 176.583 176.870 0.091 0.000 1.169 76 L CA 0.186 55.147 54.840 0.201 0.000 0.836 76 L CB 1.583 43.769 42.059 0.212 0.000 1.112 76 L HN 0.627 nan 8.230 nan 0.000 0.465 77 V N 3.875 123.824 119.914 0.059 0.000 2.841 77 V HA 0.372 4.492 4.120 0.000 0.000 0.363 77 V C -0.683 175.427 176.094 0.026 0.000 1.330 77 V CA 0.249 62.568 62.300 0.032 0.000 1.207 77 V CB -1.457 30.375 31.823 0.014 0.000 1.318 77 V HN 0.971 nan 8.190 nan 0.000 0.603 78 E N -1.485 118.734 120.200 0.033 0.000 6.338 78 E HA -0.049 4.301 4.350 0.000 0.000 0.514 78 E C -1.098 175.520 176.600 0.030 0.000 0.761 78 E CA 0.203 56.618 56.400 0.024 0.000 2.771 78 E CB -1.035 28.675 29.700 0.016 0.000 0.815 78 E HN 0.215 nan 8.360 nan 0.000 0.271 79 S N 1.667 117.382 115.700 0.025 0.000 2.758 79 S HA 0.829 5.299 4.470 0.000 0.000 0.292 79 S C 0.652 175.264 174.600 0.019 0.000 1.131 79 S CA 0.548 58.764 58.200 0.026 0.000 0.997 79 S CB 1.188 64.399 63.200 0.018 0.000 1.111 79 S HN 2.009 nan 8.310 nan 0.000 0.552 80 G N 2.101 110.913 108.800 0.020 0.000 2.402 80 G HA2 -0.150 3.810 3.960 0.000 0.000 0.241 80 G HA3 -0.150 3.810 3.960 0.000 0.000 0.241 80 G C -0.112 174.798 174.900 0.016 0.000 0.871 80 G CA -0.026 45.084 45.100 0.017 0.000 1.232 80 G HN 0.581 nan 8.290 nan 0.000 0.369 81 R N 2.190 122.702 120.500 0.020 0.000 2.569 81 R HA 0.123 4.463 4.340 0.000 0.000 0.429 81 R C 1.801 178.114 176.300 0.023 0.000 0.994 81 R CA -0.679 55.432 56.100 0.019 0.000 1.089 81 R CB -0.028 30.282 30.300 0.017 0.000 1.420 81 R HN 0.498 nan 8.270 nan 0.000 0.615 82 M N 1.121 120.735 119.600 0.023 0.000 2.337 82 M HA -0.193 4.287 4.480 0.000 0.000 0.261 82 M C 1.632 177.947 176.300 0.025 0.000 1.067 82 M CA 1.632 56.948 55.300 0.027 0.000 1.074 82 M CB -0.779 31.833 32.600 0.021 0.000 1.395 82 M HN 0.255 nan 8.290 nan 0.000 0.431 83 D N 0.357 120.768 120.400 0.019 0.000 2.117 83 D HA -0.190 4.450 4.640 0.000 0.000 0.197 83 D C 2.052 178.366 176.300 0.022 0.000 0.987 83 D CA 1.252 55.261 54.000 0.016 0.000 0.829 83 D CB -0.766 40.040 40.800 0.010 0.000 0.961 83 D HN 0.385 nan 8.370 nan 0.000 0.460 84 L N 0.509 121.749 121.223 0.027 0.000 2.056 84 L HA -0.115 4.225 4.340 0.000 0.000 0.207 84 L C 2.962 179.871 176.870 0.066 0.000 1.078 84 L CA 0.616 55.478 54.840 0.036 0.000 0.749 84 L CB -0.395 41.680 42.059 0.026 0.000 0.901 84 L HN -0.064 nan 8.230 nan 0.000 0.433 85 V N -0.350 119.607 119.914 0.072 0.000 2.392 85 V HA -0.240 3.880 4.120 0.000 0.000 0.249 85 V C 2.537 178.688 176.094 0.094 0.000 1.059 85 V CA 1.469 63.839 62.300 0.116 0.000 1.051 85 V CB -0.539 31.340 31.823 0.094 0.000 0.658 85 V HN 0.419 nan 8.190 nan 0.000 0.455 86 E N 0.589 120.817 120.200 0.046 0.000 2.026 86 E HA -0.259 4.091 4.350 0.000 0.000 0.206 86 E C 2.228 178.830 176.600 0.002 0.000 1.028 86 E CA 1.532 57.940 56.400 0.013 0.000 0.845 86 E CB -0.510 29.193 29.700 0.005 0.000 0.772 86 E HN 0.482 nan 8.360 nan 0.000 0.462 87 K N 0.657 121.068 120.400 0.019 0.000 2.001 87 K HA -0.234 4.087 4.320 0.000 0.000 0.223 87 K C 2.173 178.785 176.600 0.020 0.000 1.055 87 K CA 1.724 58.019 56.287 0.014 0.000 0.965 87 K CB -1.578 30.941 32.500 0.032 0.000 0.730 87 K HN 0.278 nan 8.250 nan 0.000 0.449 88 Y N 1.548 121.833 120.300 -0.025 0.000 2.173 88 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 88 Y C 2.124 178.006 175.900 -0.030 0.000 1.192 88 Y CA 1.451 59.539 58.100 -0.021 0.000 1.176 88 Y CB -0.549 37.911 38.460 0.000 0.000 0.969 88 Y HN 0.050 nan 8.280 nan 0.000 0.519 89 L N -0.921 120.109 121.223 -0.322 0.000 2.072 89 L HA -0.193 4.147 4.340 0.000 0.000 0.205 89 L C 2.301 179.009 176.870 -0.269 0.000 1.079 89 L CA 0.548 55.161 54.840 -0.378 0.000 0.752 89 L CB -0.426 41.525 42.059 -0.180 0.000 0.906 89 L HN 0.211 nan 8.230 nan 0.000 0.436 90 I N -0.142 120.323 120.570 -0.177 0.000 2.142 90 I HA -0.254 3.916 4.170 0.000 0.000 0.240 90 I C 2.602 178.593 176.117 -0.211 0.000 1.078 90 I CA 1.421 62.631 61.300 -0.151 0.000 1.343 90 I CB -1.398 36.544 38.000 -0.097 0.000 1.046 90 I HN 0.245 nan 8.210 nan 0.000 0.405 91 R N 0.604 120.970 120.500 -0.223 0.000 2.113 91 R HA -0.246 4.094 4.340 0.000 0.000 0.244 91 R C 2.428 178.377 176.300 -0.584 0.000 1.142 91 R CA 2.170 58.089 56.100 -0.302 0.000 0.953 91 R CB -0.591 29.587 30.300 -0.203 0.000 0.860 91 R HN 0.406 nan 8.270 nan 0.000 0.438 92 R N 1.260 121.422 120.500 -0.564 0.000 2.083 92 R HA -0.209 4.131 4.340 0.000 0.000 0.237 92 R C 2.063 178.149 176.300 -0.356 0.000 1.137 92 R CA 2.005 57.748 56.100 -0.595 0.000 0.951 92 R CB -0.244 29.858 30.300 -0.331 0.000 0.851 92 R HN 0.333 nan 8.270 nan 0.000 0.434 93 Q N 0.132 119.790 119.800 -0.237 0.000 2.135 93 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 93 Q C 1.686 177.626 176.000 -0.101 0.000 0.981 93 Q CA 1.595 57.329 55.803 -0.116 0.000 0.856 93 Q CB -0.132 28.546 28.738 -0.100 0.000 0.902 93 Q HN 0.501 nan 8.270 nan 0.000 0.425 94 N N -0.070 118.521 118.700 -0.182 0.000 2.443 94 N HA -0.154 4.586 4.740 0.000 0.000 0.184 94 N C 1.298 176.784 175.510 -0.041 0.000 1.037 94 N CA 0.987 53.964 53.050 -0.122 0.000 0.896 94 N CB -0.219 38.177 38.487 -0.151 0.000 0.959 94 N HN 0.349 nan 8.380 nan 0.000 0.442 95 Y N 1.591 121.876 120.300 -0.025 0.000 2.128 95 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 95 Y C 2.396 178.287 175.900 -0.015 0.000 1.154 95 Y CA 0.824 58.914 58.100 -0.017 0.000 1.149 95 Y CB -0.800 37.650 38.460 -0.017 0.000 0.976 95 Y HN 0.169 nan 8.280 nan 0.000 0.505 96 E N 0.175 120.473 120.200 0.163 0.000 2.394 96 E HA -0.188 4.162 4.350 0.000 0.000 0.202 96 E C 0.893 177.522 176.600 0.050 0.000 1.029 96 E CA 1.188 57.636 56.400 0.081 0.000 0.855 96 E CB -0.154 29.576 29.700 0.051 0.000 0.770 96 E HN 0.465 nan 8.360 nan 0.000 0.527 97 S N -0.992 114.736 115.700 0.047 0.000 2.588 97 S HA 0.248 4.718 4.470 0.000 0.000 0.245 97 S C 0.700 175.321 174.600 0.034 0.000 1.021 97 S CA -0.549 57.668 58.200 0.027 0.000 1.006 97 S CB 0.419 63.625 63.200 0.010 0.000 0.830 97 S HN 0.194 nan 8.310 nan 0.000 0.468 98 L N 1.494 122.749 121.223 0.054 0.000 3.184 98 L HA 0.285 4.625 4.340 0.000 0.000 0.283 98 L C 1.187 178.081 176.870 0.040 0.000 1.218 98 L CA -0.118 54.754 54.840 0.053 0.000 1.028 98 L CB 0.414 42.526 42.059 0.087 0.000 1.400 98 L HN 0.416 nan 8.230 nan 0.000 0.591 99 S N 0.030 115.749 115.700 0.032 0.000 2.329 99 S HA 0.208 4.678 4.470 0.000 0.000 0.234 99 S C 0.411 175.019 174.600 0.014 0.000 1.288 99 S CA -0.120 58.092 58.200 0.019 0.000 0.988 99 S CB 0.341 63.551 63.200 0.016 0.000 0.924 99 S HN 0.198 nan 8.310 nan 0.000 0.479 100 K N 0.817 121.222 120.400 0.009 0.000 2.987 100 K HA 0.583 4.903 4.320 0.000 0.000 0.224 100 K C -0.371 176.232 176.600 0.005 0.000 1.209 100 K CA -0.026 56.265 56.287 0.007 0.000 0.971 100 K CB 1.107 33.611 32.500 0.005 0.000 1.252 100 K HN 0.859 nan 8.250 nan 0.000 0.580 101 R N 0.000 120.503 120.500 0.005 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535