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 2wdh_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 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 K N 0.937 121.335 120.400 -0.004 0.000 2.310 3 K HA 0.301 4.622 4.320 0.001 0.000 0.290 3 K C 0.282 176.896 176.600 0.023 0.000 1.077 3 K CA -0.553 55.728 56.287 -0.010 0.000 0.922 3 K CB 0.788 33.270 32.500 -0.030 0.000 1.057 3 K HN 0.241 nan 8.250 nan 0.000 0.479 4 K N 1.807 122.238 120.400 0.052 0.000 2.591 4 K HA -0.050 4.271 4.320 0.001 0.000 0.280 4 K C -0.818 175.861 176.600 0.131 0.000 0.964 4 K CA 0.487 56.835 56.287 0.102 0.000 1.014 4 K CB 0.425 33.029 32.500 0.174 0.000 0.877 4 K HN 0.268 nan 8.250 nan 0.000 0.502 5 V N 5.270 125.229 119.914 0.075 0.000 2.733 5 V HA 0.493 4.614 4.120 0.001 0.000 0.306 5 V C -1.016 175.056 176.094 -0.036 0.000 1.084 5 V CA -0.900 61.425 62.300 0.040 0.000 0.905 5 V CB 1.542 33.376 31.823 0.019 0.000 1.010 5 V HN 0.596 nan 8.190 nan 0.000 0.424 6 L N 2.801 123.955 121.223 -0.115 0.000 2.322 6 L HA 0.962 5.302 4.340 0.001 0.000 0.252 6 L C -0.030 176.730 176.870 -0.184 0.000 1.055 6 L CA -0.509 54.214 54.840 -0.196 0.000 0.849 6 L CB 2.405 44.226 42.059 -0.395 0.000 1.446 6 L HN 0.805 nan 8.230 nan 0.000 0.416 7 T N -2.287 112.164 114.554 -0.172 0.000 2.971 7 T HA 0.910 5.260 4.350 0.001 0.000 0.304 7 T C -0.413 174.207 174.700 -0.133 0.000 1.038 7 T CA -0.394 61.625 62.100 -0.135 0.000 1.007 7 T CB 1.784 70.603 68.868 -0.080 0.000 1.055 7 T HN 1.009 nan 8.240 nan 0.000 0.451 8 G N 0.810 109.535 108.800 -0.125 0.000 2.663 8 G HA2 0.645 4.606 3.960 0.001 0.000 0.299 8 G HA3 0.645 4.606 3.960 0.001 0.000 0.299 8 G C -1.328 173.527 174.900 -0.075 0.000 1.372 8 G CA -0.718 44.321 45.100 -0.103 0.000 0.781 8 G HN 0.994 nan 8.290 nan 0.000 0.491 9 V N -0.133 119.745 119.914 -0.061 0.000 2.612 9 V HA 0.585 4.705 4.120 0.001 0.000 0.301 9 V C 0.566 176.634 176.094 -0.043 0.000 1.046 9 V CA -0.889 61.389 62.300 -0.036 0.000 0.946 9 V CB 1.362 33.175 31.823 -0.016 0.000 1.003 9 V HN 0.577 nan 8.190 nan 0.000 0.459 10 V N 3.766 123.671 119.914 -0.015 0.000 2.715 10 V HA 0.197 4.318 4.120 0.001 0.000 0.299 10 V C 0.925 177.023 176.094 0.006 0.000 1.054 10 V CA 0.359 62.655 62.300 -0.007 0.000 1.077 10 V CB 1.292 33.132 31.823 0.027 0.000 0.972 10 V HN 0.889 nan 8.190 nan 0.000 0.484 11 V N 0.085 119.998 119.914 -0.003 0.000 3.337 11 V HA 0.554 4.674 4.120 0.001 0.000 0.307 11 V C 0.164 176.325 176.094 0.111 0.000 1.505 11 V CA 0.329 62.664 62.300 0.057 0.000 1.072 11 V CB 0.223 31.982 31.823 -0.107 0.000 0.929 11 V HN 0.851 nan 8.190 nan 0.000 0.455 12 S N 1.423 117.165 115.700 0.069 0.000 2.604 12 S HA 0.448 4.919 4.470 0.001 0.000 0.296 12 S C -1.159 173.476 174.600 0.057 0.000 1.097 12 S CA 0.336 58.581 58.200 0.075 0.000 0.883 12 S CB 1.771 65.022 63.200 0.086 0.000 1.081 12 S HN 0.645 nan 8.310 nan 0.000 0.448 13 D N 1.935 122.369 120.400 0.056 0.000 2.525 13 D HA 0.190 4.830 4.640 0.001 0.000 0.231 13 D C 0.110 176.439 176.300 0.048 0.000 1.216 13 D CA -0.257 53.775 54.000 0.053 0.000 0.813 13 D CB -0.033 40.798 40.800 0.052 0.000 1.108 13 D HN 0.438 nan 8.370 nan 0.000 0.524 14 K N 0.645 121.074 120.400 0.049 0.000 3.387 14 K HA 0.231 4.551 4.320 0.001 0.000 0.300 14 K C -0.244 176.382 176.600 0.044 0.000 0.980 14 K CA 0.398 56.712 56.287 0.044 0.000 1.098 14 K CB -0.296 32.231 32.500 0.046 0.000 1.227 14 K HN 0.264 nan 8.250 nan 0.000 0.367 15 M N -0.042 119.585 119.600 0.045 0.000 2.578 15 M HA 0.139 4.619 4.480 0.001 0.000 0.276 15 M C -1.163 175.166 176.300 0.048 0.000 1.245 15 M CA -0.709 54.619 55.300 0.047 0.000 0.871 15 M CB 2.810 35.442 32.600 0.053 0.000 1.722 15 M HN 0.046 nan 8.290 nan 0.000 0.473 16 Q N 1.965 121.795 119.800 0.050 0.000 2.344 16 Q HA 0.227 4.568 4.340 0.001 0.000 0.253 16 Q C -0.584 175.458 176.000 0.070 0.000 1.050 16 Q CA 0.104 55.938 55.803 0.052 0.000 0.912 16 Q CB 0.347 29.114 28.738 0.048 0.000 1.258 16 Q HN 0.508 nan 8.270 nan 0.000 0.443 17 K N 0.158 120.593 120.400 0.057 0.000 3.160 17 K HA -0.161 4.159 4.320 0.001 0.000 0.280 17 K C -0.538 176.106 176.600 0.074 0.000 1.154 17 K CA 0.797 57.113 56.287 0.048 0.000 0.822 17 K CB -1.564 30.993 32.500 0.094 0.000 1.239 17 K HN 0.575 nan 8.250 nan 0.000 0.489 18 T N -0.381 114.218 114.554 0.075 0.000 2.887 18 T HA 0.709 5.059 4.350 0.001 0.000 0.292 18 T C -0.644 174.092 174.700 0.060 0.000 1.087 18 T CA -0.405 61.747 62.100 0.087 0.000 1.009 18 T CB 2.657 71.580 68.868 0.092 0.000 1.203 18 T HN 0.215 nan 8.240 nan 0.000 0.518 19 V N -0.940 119.006 119.914 0.054 0.000 2.719 19 V HA 0.430 4.550 4.120 0.001 0.000 0.289 19 V C -0.327 175.781 176.094 0.023 0.000 1.167 19 V CA -1.083 61.239 62.300 0.037 0.000 0.929 19 V CB 0.636 32.474 31.823 0.025 0.000 1.050 19 V HN 0.889 nan 8.190 nan 0.000 0.448 20 T N 4.020 118.586 114.554 0.020 0.000 2.853 20 T HA 0.448 4.799 4.350 0.001 0.000 0.298 20 T C 0.121 174.798 174.700 -0.039 0.000 0.978 20 T CA 0.128 62.226 62.100 -0.004 0.000 1.152 20 T CB 1.144 70.007 68.868 -0.009 0.000 0.914 20 T HN 0.702 nan 8.240 nan 0.000 0.539 21 V N 4.681 124.571 119.914 -0.040 0.000 2.495 21 V HA 0.406 4.526 4.120 0.001 0.000 0.298 21 V C -0.326 175.720 176.094 -0.080 0.000 1.031 21 V CA -0.971 61.287 62.300 -0.070 0.000 0.871 21 V CB 1.817 33.588 31.823 -0.087 0.000 0.988 21 V HN 0.646 nan 8.190 nan 0.000 0.432 22 L N 6.837 127.984 121.223 -0.126 0.000 2.264 22 L HA 0.570 4.910 4.340 0.001 0.000 0.287 22 L C -0.384 176.433 176.870 -0.089 0.000 1.039 22 L CA 0.120 54.880 54.840 -0.132 0.000 0.829 22 L CB 1.254 43.183 42.059 -0.216 0.000 1.211 22 L HN 0.433 nan 8.230 nan 0.000 0.427 23 V N 5.480 125.363 119.914 -0.051 0.000 2.394 23 V HA 0.418 4.539 4.120 0.001 0.000 0.282 23 V C 0.290 176.370 176.094 -0.024 0.000 1.031 23 V CA -0.713 61.538 62.300 -0.082 0.000 0.881 23 V CB 1.397 33.111 31.823 -0.181 0.000 0.982 23 V HN 0.707 nan 8.190 nan 0.000 0.451 24 E N 4.270 124.451 120.200 -0.031 0.000 2.250 24 E HA 0.688 5.039 4.350 0.001 0.000 0.269 24 E C -0.342 176.261 176.600 0.005 0.000 1.018 24 E CA -0.808 55.588 56.400 -0.007 0.000 0.873 24 E CB 2.098 31.789 29.700 -0.014 0.000 1.134 24 E HN 0.505 nan 8.360 nan 0.000 0.403 25 R N 1.520 122.035 120.500 0.026 0.000 2.536 25 R HA 0.106 4.446 4.340 0.001 0.000 0.269 25 R C -1.644 174.687 176.300 0.052 0.000 1.113 25 R CA -0.312 55.827 56.100 0.064 0.000 0.948 25 R CB 1.316 31.688 30.300 0.120 0.000 1.237 25 R HN 0.697 nan 8.270 nan 0.000 0.441 26 Q N 3.342 123.175 119.800 0.055 0.000 2.416 26 Q HA 0.777 5.117 4.340 0.001 0.000 0.279 26 Q C -0.976 175.095 176.000 0.119 0.000 1.101 26 Q CA -0.918 54.858 55.803 -0.045 0.000 0.830 26 Q CB 2.279 30.982 28.738 -0.058 0.000 1.402 26 Q HN 0.469 nan 8.270 nan 0.000 0.445 27 F N -4.295 115.668 119.950 0.021 0.000 2.842 27 F HA 0.588 5.116 4.527 0.000 0.000 0.319 27 F C -3.290 172.533 175.800 0.038 0.000 1.159 27 F CA -2.626 55.386 58.000 0.021 0.000 0.902 27 F CB 0.118 39.124 39.000 0.010 0.000 1.311 27 F HN 0.279 nan 8.300 nan 0.000 0.453 28 P HA 0.130 nan 4.420 nan 0.000 0.276 28 P C -0.769 176.779 177.300 0.415 0.000 1.243 28 P CA 0.215 63.486 63.100 0.284 0.000 0.768 28 P CB 0.267 32.081 31.700 0.190 0.000 0.856 29 H N 7.447 126.651 119.070 0.224 0.000 3.046 29 H HA 0.004 4.560 4.556 0.000 0.000 0.303 29 H C -1.124 174.295 175.328 0.153 0.000 1.002 29 H CA -1.411 54.781 56.048 0.240 0.000 1.460 29 H CB 0.476 30.359 29.762 0.200 0.000 1.493 29 H HN 0.337 nan 8.280 nan 0.000 0.559 30 P HA -0.221 nan 4.420 nan 0.000 0.218 30 P C 1.208 178.608 177.300 0.168 0.000 1.150 30 P CA 1.094 64.263 63.100 0.115 0.000 0.841 30 P CB 0.477 32.152 31.700 -0.041 0.000 0.784 31 L N -3.914 117.526 121.223 0.362 0.000 2.878 31 L HA 0.290 4.630 4.340 0.001 0.000 0.253 31 L C 1.153 177.660 176.870 -0.605 0.000 1.135 31 L CA 0.427 55.132 54.840 -0.226 0.000 0.943 31 L CB 0.136 41.908 42.059 -0.477 0.000 1.307 31 L HN -0.239 nan 8.230 nan 0.000 0.545 32 Y N -1.338 118.836 120.300 -0.210 0.000 2.682 32 Y HA 0.469 5.019 4.550 0.000 0.000 0.251 32 Y C 1.821 177.675 175.900 -0.076 0.000 1.172 32 Y CA -0.064 57.864 58.100 -0.287 0.000 1.186 32 Y CB 0.602 38.705 38.460 -0.596 0.000 1.216 32 Y HN 0.125 nan 8.280 nan 0.000 0.540 33 G N 1.514 110.405 108.800 0.151 0.000 4.293 33 G HA2 -0.497 3.464 3.960 0.001 0.000 0.222 33 G HA3 -0.497 3.464 3.960 0.001 0.000 0.222 33 G C 0.692 175.680 174.900 0.146 0.000 1.452 33 G CA 0.843 46.027 45.100 0.140 0.000 1.312 33 G HN 0.405 nan 8.290 nan 0.000 0.709 34 K N 1.149 121.616 120.400 0.111 0.000 2.490 34 K HA 0.066 4.387 4.320 0.001 0.000 0.264 34 K C 0.622 177.267 176.600 0.075 0.000 1.027 34 K CA 0.476 56.807 56.287 0.074 0.000 1.139 34 K CB 0.022 32.550 32.500 0.047 0.000 0.792 34 K HN 0.630 nan 8.250 nan 0.000 0.479 35 V N 7.241 127.173 119.914 0.030 0.000 2.425 35 V HA 0.082 4.203 4.120 0.001 0.000 0.276 35 V C 0.708 176.753 176.094 -0.082 0.000 1.017 35 V CA -0.111 62.181 62.300 -0.013 0.000 1.062 35 V CB -0.864 30.953 31.823 -0.011 0.000 0.997 35 V HN 0.596 nan 8.190 nan 0.000 0.476 36 I N 1.863 122.311 120.570 -0.203 0.000 2.577 36 I HA 0.719 4.889 4.170 0.001 0.000 0.305 36 I C -0.136 175.739 176.117 -0.403 0.000 0.986 36 I CA -0.898 60.238 61.300 -0.273 0.000 1.189 36 I CB 1.599 39.430 38.000 -0.283 0.000 1.355 36 I HN 0.390 nan 8.210 nan 0.000 0.476 37 K N 3.419 123.668 120.400 -0.251 0.000 2.221 37 K HA 0.725 5.045 4.320 0.001 0.000 0.243 37 K C -0.893 175.614 176.600 -0.155 0.000 0.968 37 K CA -0.911 55.258 56.287 -0.196 0.000 0.846 37 K CB 2.106 34.547 32.500 -0.097 0.000 1.141 37 K HN 0.578 nan 8.250 nan 0.000 0.434 38 R N 0.294 120.744 120.500 -0.083 0.000 2.629 38 R HA 0.287 4.628 4.340 0.001 0.000 0.266 38 R C -1.621 174.700 176.300 0.035 0.000 1.051 38 R CA -0.344 55.754 56.100 -0.003 0.000 0.895 38 R CB 1.609 31.942 30.300 0.054 0.000 1.246 38 R HN 0.835 nan 8.270 nan 0.000 0.459 39 S N 1.922 117.649 115.700 0.045 0.000 2.671 39 S HA 0.759 5.230 4.470 0.001 0.000 0.299 39 S C -1.102 173.534 174.600 0.059 0.000 1.116 39 S CA -0.923 57.305 58.200 0.047 0.000 0.912 39 S CB 2.260 65.477 63.200 0.028 0.000 1.130 39 S HN 0.607 nan 8.310 nan 0.000 0.501 40 K N 0.041 120.484 120.400 0.072 0.000 2.546 40 K HA 0.436 4.757 4.320 0.001 0.000 0.264 40 K C -1.926 174.726 176.600 0.087 0.000 0.937 40 K CA -0.585 55.740 56.287 0.065 0.000 0.833 40 K CB 1.768 34.335 32.500 0.112 0.000 1.378 40 K HN 0.690 nan 8.250 nan 0.000 0.432 41 K N 2.659 123.044 120.400 -0.026 0.000 2.235 41 K HA 0.336 4.656 4.320 0.001 0.000 0.266 41 K C -1.530 175.037 176.600 -0.054 0.000 0.980 41 K CA -0.714 55.566 56.287 -0.012 0.000 0.849 41 K CB 0.989 33.435 32.500 -0.090 0.000 1.098 41 K HN 0.351 nan 8.250 nan 0.000 0.445 42 Y N 2.366 122.571 120.300 -0.158 0.000 2.341 42 Y HA 0.296 4.846 4.550 0.000 0.000 0.338 42 Y C 0.000 175.846 175.900 -0.089 0.000 0.965 42 Y CA -0.925 57.078 58.100 -0.162 0.000 1.108 42 Y CB 1.090 39.327 38.460 -0.371 0.000 1.180 42 Y HN 0.280 nan 8.280 nan 0.000 0.458 43 L N 4.217 125.499 121.223 0.098 0.000 2.325 43 L HA 0.542 4.882 4.340 0.001 0.000 0.284 43 L C 0.372 177.328 176.870 0.143 0.000 1.089 43 L CA -0.495 54.399 54.840 0.091 0.000 0.836 43 L CB 0.245 42.348 42.059 0.074 0.000 1.184 43 L HN 0.734 nan 8.230 nan 0.000 0.444 44 A N 2.661 125.546 122.820 0.108 0.000 2.295 44 A HA 0.416 4.737 4.320 0.001 0.000 0.318 44 A C -0.804 176.864 177.584 0.140 0.000 1.134 44 A CA -0.500 51.612 52.037 0.124 0.000 0.827 44 A CB 0.603 19.618 19.000 0.026 0.000 1.136 44 A HN 0.739 nan 8.150 nan 0.000 0.493 45 H N 0.862 119.964 119.070 0.052 0.000 2.652 45 H HA 0.456 5.012 4.556 0.001 0.000 0.298 45 H C -1.248 174.104 175.328 0.040 0.000 1.076 45 H CA -0.299 55.776 56.048 0.045 0.000 1.360 45 H CB 0.876 30.665 29.762 0.045 0.000 1.421 45 H HN 0.501 nan 8.280 nan 0.000 0.464 46 D N 7.429 127.636 120.400 -0.321 0.000 2.458 46 D HA 0.167 4.807 4.640 0.001 0.000 0.258 46 D C -1.834 174.259 176.300 -0.344 0.000 1.134 46 D CA -2.507 51.363 54.000 -0.216 0.000 0.915 46 D CB 1.231 42.053 40.800 0.035 0.000 1.028 46 D HN 0.403 nan 8.370 nan 0.000 0.508 47 P HA -0.139 nan 4.420 nan 0.000 0.219 47 P C 0.448 177.701 177.300 -0.080 0.000 1.146 47 P CA 1.040 63.965 63.100 -0.291 0.000 0.808 47 P CB 0.506 32.124 31.700 -0.138 0.000 0.779 48 E N -0.485 119.687 120.200 -0.048 0.000 2.474 48 E HA 0.038 4.388 4.350 0.001 0.000 0.195 48 E C -0.065 176.525 176.600 -0.017 0.000 1.039 48 E CA -0.272 56.116 56.400 -0.020 0.000 0.881 48 E CB -0.114 29.574 29.700 -0.021 0.000 0.970 48 E HN 0.250 nan 8.360 nan 0.000 0.486 49 E N 0.998 121.197 120.200 -0.002 0.000 2.228 49 E HA -0.286 4.064 4.350 0.001 0.000 0.213 49 E C 0.665 177.263 176.600 -0.003 0.000 1.282 49 E CA 0.858 57.267 56.400 0.017 0.000 0.707 49 E CB -0.910 28.796 29.700 0.010 0.000 1.150 49 E HN 0.467 nan 8.360 nan 0.000 0.362 50 K N -1.030 119.351 120.400 -0.031 0.000 2.214 50 K HA 0.014 4.334 4.320 0.001 0.000 0.210 50 K C 0.477 176.985 176.600 -0.154 0.000 1.036 50 K CA 0.019 56.209 56.287 -0.162 0.000 0.958 50 K CB -0.241 32.053 32.500 -0.344 0.000 0.973 50 K HN 0.055 nan 8.250 nan 0.000 0.466 51 Y N 4.695 124.984 120.300 -0.019 0.000 2.852 51 Y HA -0.112 4.438 4.550 0.001 0.000 0.343 51 Y C 0.740 176.635 175.900 -0.007 0.000 1.280 51 Y CA -0.065 58.027 58.100 -0.013 0.000 1.604 51 Y CB 0.009 38.460 38.460 -0.015 0.000 1.216 51 Y HN 0.176 nan 8.280 nan 0.000 0.541 52 K N 2.768 123.230 120.400 0.103 0.000 2.267 52 K HA 0.552 4.872 4.320 0.001 0.000 0.236 52 K C -0.484 176.159 176.600 0.071 0.000 1.030 52 K CA -1.145 55.183 56.287 0.068 0.000 0.930 52 K CB 1.123 33.642 32.500 0.031 0.000 1.182 52 K HN 0.488 nan 8.250 nan 0.000 0.474 53 L N 0.529 121.784 121.223 0.054 0.000 2.489 53 L HA 0.088 4.428 4.340 0.001 0.000 0.285 53 L C 1.297 178.195 176.870 0.047 0.000 1.259 53 L CA 2.433 57.305 54.840 0.052 0.000 0.828 53 L CB -0.357 41.732 42.059 0.050 0.000 1.094 53 L HN 1.038 nan 8.230 nan 0.000 0.524 54 G N 1.152 109.979 108.800 0.046 0.000 2.205 54 G HA2 -0.318 3.642 3.960 0.001 0.000 0.269 54 G HA3 -0.318 3.642 3.960 0.001 0.000 0.269 54 G C 0.145 175.067 174.900 0.036 0.000 0.977 54 G CA 0.600 45.723 45.100 0.038 0.000 0.652 54 G HN 0.721 nan 8.290 nan 0.000 0.539 55 D N -0.683 119.746 120.400 0.048 0.000 2.304 55 D HA 0.507 5.148 4.640 0.001 0.000 0.247 55 D C 0.299 176.623 176.300 0.041 0.000 1.089 55 D CA -0.072 53.965 54.000 0.061 0.000 0.910 55 D CB 1.674 42.542 40.800 0.114 0.000 1.199 55 D HN 0.092 nan 8.370 nan 0.000 0.426 56 V N 3.107 123.043 119.914 0.037 0.000 2.293 56 V HA 0.324 4.444 4.120 0.001 0.000 0.275 56 V C 0.305 176.406 176.094 0.011 0.000 1.021 56 V CA -0.562 61.744 62.300 0.009 0.000 0.815 56 V CB 0.749 32.575 31.823 0.005 0.000 1.025 56 V HN 0.427 nan 8.190 nan 0.000 0.448 57 V N 2.084 121.981 119.914 -0.028 0.000 3.302 57 V HA 0.742 4.862 4.120 0.001 0.000 0.304 57 V C -0.368 175.667 176.094 -0.099 0.000 1.209 57 V CA -0.787 61.473 62.300 -0.067 0.000 1.032 57 V CB 2.225 33.930 31.823 -0.197 0.000 1.219 57 V HN 0.694 nan 8.190 nan 0.000 0.469 58 E N 0.820 120.949 120.200 -0.120 0.000 2.238 58 E HA 0.572 4.922 4.350 0.001 0.000 0.267 58 E C -1.442 175.090 176.600 -0.113 0.000 0.887 58 E CA -0.823 55.516 56.400 -0.103 0.000 0.769 58 E CB 2.237 31.903 29.700 -0.056 0.000 1.187 58 E HN 0.565 nan 8.360 nan 0.000 0.416 59 I N 2.743 123.248 120.570 -0.108 0.000 2.493 59 I HA 0.493 4.663 4.170 0.001 0.000 0.298 59 I C 0.050 176.252 176.117 0.141 0.000 0.998 59 I CA -0.840 60.446 61.300 -0.024 0.000 1.137 59 I CB 1.191 39.047 38.000 -0.240 0.000 1.310 59 I HN 0.571 nan 8.210 nan 0.000 0.445 60 I N 3.652 124.396 120.570 0.289 0.000 2.499 60 I HA 0.295 4.466 4.170 0.001 0.000 0.288 60 I C 0.257 176.409 176.117 0.058 0.000 1.048 60 I CA -0.537 60.885 61.300 0.204 0.000 1.062 60 I CB 1.817 39.856 38.000 0.065 0.000 1.238 60 I HN 0.760 nan 8.210 nan 0.000 0.426 61 E N 5.376 125.496 120.200 -0.133 0.000 2.820 61 E HA 0.012 4.362 4.350 0.001 0.000 0.251 61 E C -1.067 175.267 176.600 -0.443 0.000 0.944 61 E CA 0.620 56.588 56.400 -0.720 0.000 0.955 61 E CB 0.531 30.052 29.700 -0.299 0.000 0.904 61 E HN 0.641 nan 8.360 nan 0.000 0.513 62 S N 3.559 118.948 115.700 -0.519 0.000 2.732 62 S HA 0.378 4.848 4.470 0.001 0.000 0.293 62 S C -0.656 173.828 174.600 -0.193 0.000 1.159 62 S CA -0.928 57.126 58.200 -0.243 0.000 0.847 62 S CB 1.448 64.568 63.200 -0.134 0.000 1.169 62 S HN 0.593 nan 8.310 nan 0.000 0.501 63 R N 1.339 121.770 120.500 -0.116 0.000 2.623 63 R HA 0.158 4.499 4.340 0.001 0.000 0.271 63 R C -2.637 173.608 176.300 -0.093 0.000 1.043 63 R CA -1.118 54.927 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 0.244 nan 8.270 nan 0.000 0.436 64 P HA -0.058 nan 4.420 nan 0.000 0.261 64 P C -0.071 177.182 177.300 -0.079 0.000 1.183 64 P CA 0.627 63.687 63.100 -0.067 0.000 0.761 64 P CB 0.322 31.992 31.700 -0.051 0.000 0.785 65 I N 0.928 121.446 120.570 -0.087 0.000 3.939 65 I HA 0.063 4.233 4.170 0.001 0.000 0.313 65 I C 0.760 176.819 176.117 -0.097 0.000 1.274 65 I CA 0.456 61.670 61.300 -0.144 0.000 1.301 65 I CB 0.297 38.148 38.000 -0.249 0.000 1.105 65 I HN 0.432 nan 8.210 nan 0.000 0.427 66 S N -0.130 115.540 115.700 -0.050 0.000 2.645 66 S HA 0.226 4.697 4.470 0.001 0.000 0.268 66 S C -0.809 173.785 174.600 -0.010 0.000 1.110 66 S CA -1.040 57.144 58.200 -0.025 0.000 0.823 66 S CB 1.575 64.768 63.200 -0.012 0.000 1.091 66 S HN 0.088 nan 8.310 nan 0.000 0.466 67 K N 0.214 120.611 120.400 -0.005 0.000 2.397 67 K HA 0.185 4.506 4.320 0.001 0.000 0.265 67 K C 1.015 177.620 176.600 0.008 0.000 0.982 67 K CA 0.662 56.949 56.287 -0.001 0.000 0.931 67 K CB 0.151 32.650 32.500 -0.002 0.000 0.943 67 K HN 0.923 nan 8.250 nan 0.000 0.501 68 R N 0.603 121.108 120.500 0.009 0.000 4.070 68 R HA -0.230 4.110 4.340 0.001 0.000 0.439 68 R C -0.683 175.644 176.300 0.044 0.000 0.831 68 R CA 2.443 58.553 56.100 0.015 0.000 1.684 68 R CB -1.351 28.955 30.300 0.009 0.000 2.331 68 R HN 0.693 nan 8.270 nan 0.000 0.477 69 K N 0.444 120.875 120.400 0.051 0.000 2.354 69 K HA 0.341 4.661 4.320 0.001 0.000 0.257 69 K C -0.623 176.027 176.600 0.084 0.000 1.062 69 K CA -0.506 55.834 56.287 0.088 0.000 0.971 69 K CB 0.619 33.158 32.500 0.066 0.000 1.305 69 K HN 0.049 nan 8.250 nan 0.000 0.449 70 R N 2.910 123.506 120.500 0.161 0.000 2.727 70 R HA 0.298 4.639 4.340 0.001 0.000 0.410 70 R C -1.554 174.684 176.300 -0.104 0.000 1.101 70 R CA -0.129 55.990 56.100 0.032 0.000 1.045 70 R CB 0.272 30.563 30.300 -0.015 0.000 1.380 70 R HN 0.353 nan 8.270 nan 0.000 0.587 71 F N -0.599 119.390 119.950 0.065 0.000 2.605 71 F HA 0.453 4.980 4.527 0.000 0.000 0.320 71 F C -0.068 175.767 175.800 0.058 0.000 1.159 71 F CA -0.807 57.230 58.000 0.061 0.000 0.999 71 F CB 1.732 40.785 39.000 0.088 0.000 1.258 71 F HN -0.229 nan 8.300 nan 0.000 0.464 72 R N 2.272 122.879 120.500 0.178 0.000 2.407 72 R HA 0.654 4.994 4.340 0.001 0.000 0.303 72 R C -0.889 175.452 176.300 0.069 0.000 0.981 72 R CA -1.039 55.146 56.100 0.141 0.000 0.905 72 R CB 1.836 32.202 30.300 0.111 0.000 1.099 72 R HN 0.345 nan 8.270 nan 0.000 0.459 73 V N 4.196 124.089 119.914 -0.035 0.000 2.763 73 V HA -0.101 4.019 4.120 0.001 0.000 0.306 73 V C 1.231 177.236 176.094 -0.149 0.000 1.059 73 V CA 0.404 62.577 62.300 -0.211 0.000 1.138 73 V CB 0.782 32.270 31.823 -0.559 0.000 0.940 73 V HN 0.690 nan 8.190 nan 0.000 0.489 74 L N 4.400 125.538 121.223 -0.141 0.000 2.379 74 L HA 0.384 4.724 4.340 0.001 0.000 0.190 74 L C 0.786 177.656 176.870 -0.001 0.000 1.111 74 L CA 1.240 56.054 54.840 -0.043 0.000 0.820 74 L CB 0.268 42.316 42.059 -0.017 0.000 1.046 74 L HN 0.951 nan 8.230 nan 0.000 0.485 75 R N -0.551 119.942 120.500 -0.012 0.000 2.664 75 R HA 0.330 4.671 4.340 0.001 0.000 0.260 75 R C -1.503 174.874 176.300 0.129 0.000 1.062 75 R CA -0.841 55.331 56.100 0.120 0.000 0.902 75 R CB 0.865 31.219 30.300 0.090 0.000 1.258 75 R HN -0.026 nan 8.270 nan 0.000 0.465 76 L N 1.906 123.293 121.223 0.272 0.000 2.426 76 L HA 0.311 4.652 4.340 0.001 0.000 0.271 76 L C -0.337 176.588 176.870 0.091 0.000 1.169 76 L CA 0.198 55.159 54.840 0.202 0.000 0.836 76 L CB 1.579 43.766 42.059 0.213 0.000 1.112 76 L HN 0.626 nan 8.230 nan 0.000 0.465 77 V N 3.897 123.846 119.914 0.059 0.000 2.841 77 V HA 0.371 4.492 4.120 0.001 0.000 0.363 77 V C -0.684 175.426 176.094 0.025 0.000 1.330 77 V CA 0.253 62.572 62.300 0.032 0.000 1.207 77 V CB -1.449 30.383 31.823 0.014 0.000 1.318 77 V HN 0.971 nan 8.190 nan 0.000 0.603 78 E N -1.491 118.728 120.200 0.032 0.000 6.338 78 E HA -0.047 4.303 4.350 0.001 0.000 0.514 78 E C -1.101 175.516 176.600 0.029 0.000 0.761 78 E CA 0.196 56.610 56.400 0.024 0.000 2.771 78 E CB -1.025 28.684 29.700 0.015 0.000 0.815 78 E HN 0.209 nan 8.360 nan 0.000 0.271 79 S N 1.681 117.395 115.700 0.024 0.000 2.758 79 S HA 0.829 5.299 4.470 0.001 0.000 0.292 79 S C 0.645 175.256 174.600 0.019 0.000 1.131 79 S CA 0.545 58.760 58.200 0.026 0.000 0.997 79 S CB 1.178 64.388 63.200 0.017 0.000 1.111 79 S HN 2.003 nan 8.310 nan 0.000 0.552 80 G N 2.093 110.905 108.800 0.019 0.000 2.402 80 G HA2 -0.150 3.810 3.960 0.001 0.000 0.241 80 G HA3 -0.150 3.810 3.960 0.001 0.000 0.241 80 G C -0.111 174.799 174.900 0.016 0.000 0.871 80 G CA -0.021 45.089 45.100 0.016 0.000 1.232 80 G HN 0.583 nan 8.290 nan 0.000 0.369 81 R N 2.253 122.764 120.500 0.019 0.000 2.569 81 R HA 0.117 4.458 4.340 0.001 0.000 0.429 81 R C 1.806 178.119 176.300 0.023 0.000 0.994 81 R CA -0.668 55.442 56.100 0.018 0.000 1.089 81 R CB -0.040 30.270 30.300 0.017 0.000 1.420 81 R HN 0.504 nan 8.270 nan 0.000 0.615 82 M N 1.127 120.741 119.600 0.023 0.000 2.337 82 M HA -0.192 4.288 4.480 0.001 0.000 0.261 82 M C 1.627 177.942 176.300 0.025 0.000 1.067 82 M CA 1.639 56.955 55.300 0.027 0.000 1.074 82 M CB -0.783 31.830 32.600 0.021 0.000 1.395 82 M HN 0.250 nan 8.290 nan 0.000 0.431 83 D N 0.333 120.744 120.400 0.019 0.000 2.117 83 D HA -0.189 4.452 4.640 0.001 0.000 0.197 83 D C 2.056 178.369 176.300 0.022 0.000 0.987 83 D CA 1.239 55.248 54.000 0.015 0.000 0.829 83 D CB -0.756 40.050 40.800 0.010 0.000 0.961 83 D HN 0.384 nan 8.370 nan 0.000 0.460 84 L N 0.501 121.740 121.223 0.027 0.000 2.027 84 L HA -0.113 4.227 4.340 0.001 0.000 0.206 84 L C 2.957 179.865 176.870 0.064 0.000 1.074 84 L CA 0.603 55.464 54.840 0.035 0.000 0.745 84 L CB -0.387 41.687 42.059 0.025 0.000 0.898 84 L HN -0.068 nan 8.230 nan 0.000 0.433 85 V N -0.325 119.631 119.914 0.070 0.000 2.392 85 V HA -0.244 3.877 4.120 0.001 0.000 0.249 85 V C 2.534 178.686 176.094 0.096 0.000 1.059 85 V CA 1.470 63.839 62.300 0.114 0.000 1.051 85 V CB -0.546 31.333 31.823 0.093 0.000 0.658 85 V HN 0.421 nan 8.190 nan 0.000 0.455 86 E N 0.587 120.816 120.200 0.047 0.000 2.026 86 E HA -0.257 4.094 4.350 0.001 0.000 0.206 86 E C 2.230 178.832 176.600 0.003 0.000 1.028 86 E CA 1.521 57.930 56.400 0.014 0.000 0.845 86 E CB -0.512 29.191 29.700 0.006 0.000 0.772 86 E HN 0.482 nan 8.360 nan 0.000 0.462 87 K N 0.661 121.073 120.400 0.019 0.000 2.015 87 K HA -0.235 4.085 4.320 0.001 0.000 0.220 87 K C 2.175 178.787 176.600 0.019 0.000 1.055 87 K CA 1.737 58.032 56.287 0.013 0.000 0.951 87 K CB -1.578 30.941 32.500 0.031 0.000 0.725 87 K HN 0.280 nan 8.250 nan 0.000 0.449 88 Y N 1.542 121.827 120.300 -0.026 0.000 2.173 88 Y HA -0.227 4.323 4.550 0.000 0.000 0.282 88 Y C 2.130 178.012 175.900 -0.031 0.000 1.192 88 Y CA 1.459 59.546 58.100 -0.022 0.000 1.176 88 Y CB -0.545 37.914 38.460 -0.001 0.000 0.969 88 Y HN 0.048 nan 8.280 nan 0.000 0.519 89 L N -0.893 120.137 121.223 -0.321 0.000 2.072 89 L HA -0.195 4.145 4.340 0.001 0.000 0.205 89 L C 2.304 179.011 176.870 -0.271 0.000 1.079 89 L CA 0.554 55.167 54.840 -0.379 0.000 0.752 89 L CB -0.430 41.523 42.059 -0.176 0.000 0.906 89 L HN 0.217 nan 8.230 nan 0.000 0.436 90 I N -0.147 120.317 120.570 -0.177 0.000 2.142 90 I HA -0.255 3.915 4.170 0.001 0.000 0.240 90 I C 2.603 178.592 176.117 -0.214 0.000 1.078 90 I CA 1.423 62.632 61.300 -0.152 0.000 1.343 90 I CB -1.393 36.549 38.000 -0.097 0.000 1.046 90 I HN 0.247 nan 8.210 nan 0.000 0.405 91 R N 0.599 120.963 120.500 -0.227 0.000 2.113 91 R HA -0.247 4.093 4.340 0.001 0.000 0.244 91 R C 2.429 178.373 176.300 -0.593 0.000 1.142 91 R CA 2.180 58.095 56.100 -0.308 0.000 0.953 91 R CB -0.591 29.584 30.300 -0.210 0.000 0.860 91 R HN 0.406 nan 8.270 nan 0.000 0.438 92 R N 1.258 121.414 120.500 -0.574 0.000 2.083 92 R HA -0.208 4.132 4.340 0.001 0.000 0.237 92 R C 2.066 178.154 176.300 -0.354 0.000 1.137 92 R CA 2.003 57.739 56.100 -0.605 0.000 0.951 92 R CB -0.244 29.857 30.300 -0.333 0.000 0.851 92 R HN 0.333 nan 8.270 nan 0.000 0.434 93 Q N 0.135 119.794 119.800 -0.235 0.000 2.135 93 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 93 Q C 1.702 177.644 176.000 -0.097 0.000 0.981 93 Q CA 1.605 57.340 55.803 -0.113 0.000 0.856 93 Q CB -0.137 28.542 28.738 -0.098 0.000 0.902 93 Q HN 0.500 nan 8.270 nan 0.000 0.425 94 N N -0.068 118.525 118.700 -0.179 0.000 2.364 94 N HA -0.156 4.585 4.740 0.001 0.000 0.183 94 N C 1.321 176.810 175.510 -0.034 0.000 1.022 94 N CA 1.002 53.980 53.050 -0.119 0.000 0.883 94 N CB -0.231 38.166 38.487 -0.150 0.000 0.965 94 N HN 0.348 nan 8.380 nan 0.000 0.438 95 Y N 1.602 121.886 120.300 -0.026 0.000 2.097 95 Y HA -0.166 4.384 4.550 0.000 0.000 0.282 95 Y C 2.404 178.294 175.900 -0.015 0.000 1.152 95 Y CA 0.859 58.949 58.100 -0.017 0.000 1.136 95 Y CB -0.827 37.622 38.460 -0.018 0.000 0.975 95 Y HN 0.171 nan 8.280 nan 0.000 0.498 96 E N 0.177 120.476 120.200 0.166 0.000 2.394 96 E HA -0.191 4.159 4.350 0.001 0.000 0.202 96 E C 0.916 177.546 176.600 0.050 0.000 1.029 96 E CA 1.198 57.646 56.400 0.081 0.000 0.855 96 E CB -0.159 29.572 29.700 0.052 0.000 0.770 96 E HN 0.470 nan 8.360 nan 0.000 0.527 97 S N -0.992 114.737 115.700 0.048 0.000 2.588 97 S HA 0.245 4.715 4.470 0.001 0.000 0.245 97 S C 0.726 175.347 174.600 0.035 0.000 1.021 97 S CA -0.541 57.676 58.200 0.028 0.000 1.006 97 S CB 0.424 63.630 63.200 0.010 0.000 0.830 97 S HN 0.195 nan 8.310 nan 0.000 0.468 98 L N 1.519 122.774 121.223 0.054 0.000 3.184 98 L HA 0.284 4.625 4.340 0.001 0.000 0.283 98 L C 1.197 178.091 176.870 0.039 0.000 1.218 98 L CA -0.122 54.750 54.840 0.053 0.000 1.028 98 L CB 0.402 42.513 42.059 0.086 0.000 1.400 98 L HN 0.413 nan 8.230 nan 0.000 0.591 99 S N 0.060 115.779 115.700 0.031 0.000 2.329 99 S HA 0.206 4.676 4.470 0.001 0.000 0.234 99 S C 0.408 175.016 174.600 0.013 0.000 1.288 99 S CA -0.112 58.099 58.200 0.019 0.000 0.988 99 S CB 0.328 63.537 63.200 0.016 0.000 0.924 99 S HN 0.202 nan 8.310 nan 0.000 0.479 100 K N 0.792 121.197 120.400 0.009 0.000 2.987 100 K HA 0.583 4.903 4.320 0.001 0.000 0.224 100 K C -0.379 176.224 176.600 0.005 0.000 1.209 100 K CA -0.025 56.266 56.287 0.007 0.000 0.971 100 K CB 1.099 33.602 32.500 0.005 0.000 1.252 100 K HN 0.861 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 0.001 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