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 3i9b_1_T 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 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 K N 1.594 121.983 120.400 -0.017 0.000 2.285 3 K HA 0.312 4.632 4.320 0.000 0.000 0.286 3 K C 0.255 176.857 176.600 0.004 0.000 1.072 3 K CA -0.740 55.530 56.287 -0.028 0.000 0.913 3 K CB 1.162 33.634 32.500 -0.047 0.000 1.067 3 K HN 0.260 nan 8.250 nan 0.000 0.479 4 K N 2.034 122.450 120.400 0.026 0.000 2.569 4 K HA -0.085 4.235 4.320 0.000 0.000 0.280 4 K C -0.862 175.792 176.600 0.089 0.000 0.984 4 K CA 0.483 56.808 56.287 0.063 0.000 1.064 4 K CB 0.349 32.913 32.500 0.108 0.000 0.866 4 K HN 0.310 nan 8.250 nan 0.000 0.492 5 V N 7.223 127.156 119.914 0.033 0.000 2.398 5 V HA 0.288 4.408 4.120 0.000 0.000 0.282 5 V C -0.269 175.795 176.094 -0.050 0.000 1.014 5 V CA -0.720 61.585 62.300 0.007 0.000 0.838 5 V CB 0.733 32.559 31.823 0.006 0.000 1.018 5 V HN 0.642 nan 8.190 nan 0.000 0.432 6 L N 3.369 124.512 121.223 -0.132 0.000 2.874 6 L HA 0.859 5.199 4.340 0.000 0.000 0.229 6 L C 0.491 177.278 176.870 -0.139 0.000 1.200 6 L CA -0.335 54.401 54.840 -0.172 0.000 0.976 6 L CB 0.949 42.804 42.059 -0.340 0.000 1.887 6 L HN 0.492 nan 8.230 nan 0.000 0.543 7 T N -1.639 112.839 114.554 -0.126 0.000 2.853 7 T HA 0.731 5.081 4.350 0.000 0.000 0.311 7 T C -0.674 173.986 174.700 -0.067 0.000 1.307 7 T CA -0.223 61.828 62.100 -0.083 0.000 1.019 7 T CB 2.031 70.873 68.868 -0.043 0.000 1.264 7 T HN 1.044 nan 8.240 nan 0.000 0.497 8 G N -0.049 108.722 108.800 -0.048 0.000 2.340 8 G HA2 0.517 4.477 3.960 0.000 0.000 0.299 8 G HA3 0.517 4.477 3.960 0.000 0.000 0.299 8 G C -2.135 172.752 174.900 -0.020 0.000 1.291 8 G CA -0.468 44.614 45.100 -0.031 0.000 0.841 8 G HN 0.737 nan 8.290 nan 0.000 0.500 9 V N 0.271 120.174 119.914 -0.019 0.000 2.513 9 V HA 0.514 4.634 4.120 0.000 0.000 0.299 9 V C 0.276 176.364 176.094 -0.010 0.000 1.035 9 V CA -0.721 61.576 62.300 -0.004 0.000 0.889 9 V CB 1.668 33.494 31.823 0.005 0.000 0.988 9 V HN 0.720 nan 8.190 nan 0.000 0.440 10 V N 5.562 125.484 119.914 0.014 0.000 2.387 10 V HA 0.084 4.204 4.120 0.000 0.000 0.260 10 V C 0.964 177.082 176.094 0.040 0.000 1.054 10 V CA 0.067 62.380 62.300 0.021 0.000 0.967 10 V CB 0.912 32.762 31.823 0.046 0.000 1.036 10 V HN 0.825 nan 8.190 nan 0.000 0.481 11 V N 1.412 121.347 119.914 0.035 0.000 3.514 11 V HA 0.483 4.603 4.120 0.000 0.000 0.301 11 V C 0.510 176.682 176.094 0.131 0.000 1.346 11 V CA 0.463 62.829 62.300 0.110 0.000 1.156 11 V CB -0.037 31.890 31.823 0.172 0.000 1.029 11 V HN 0.748 nan 8.190 nan 0.000 0.428 12 S N 1.083 116.834 115.700 0.085 0.000 2.578 12 S HA 0.446 4.916 4.470 0.000 0.000 0.285 12 S C -1.434 173.204 174.600 0.062 0.000 1.126 12 S CA 0.137 58.385 58.200 0.080 0.000 0.878 12 S CB 1.797 65.053 63.200 0.093 0.000 1.091 12 S HN 0.754 nan 8.310 nan 0.000 0.450 13 D N 2.140 122.575 120.400 0.057 0.000 2.822 13 D HA 0.148 4.788 4.640 0.000 0.000 0.327 13 D C -0.191 176.136 176.300 0.045 0.000 1.577 13 D CA -0.380 53.652 54.000 0.053 0.000 0.785 13 D CB -0.175 40.659 40.800 0.057 0.000 1.199 13 D HN 0.486 nan 8.370 nan 0.000 0.443 14 K N 0.462 120.888 120.400 0.044 0.000 2.589 14 K HA 0.290 4.610 4.320 0.000 0.000 0.204 14 K C 0.446 177.068 176.600 0.036 0.000 1.029 14 K CA 0.209 56.519 56.287 0.038 0.000 1.177 14 K CB 0.245 32.767 32.500 0.037 0.000 0.902 14 K HN 0.203 nan 8.250 nan 0.000 0.501 15 M N 0.560 120.183 119.600 0.038 0.000 2.602 15 M HA 0.203 4.683 4.480 0.000 0.000 0.312 15 M C -0.736 175.585 176.300 0.035 0.000 1.181 15 M CA -0.734 54.589 55.300 0.038 0.000 0.910 15 M CB 2.507 35.134 32.600 0.044 0.000 1.723 15 M HN -0.029 nan 8.290 nan 0.000 0.459 16 Q N 1.870 121.689 119.800 0.033 0.000 2.307 16 Q HA 0.210 4.550 4.340 0.000 0.000 0.259 16 Q C -0.645 175.372 176.000 0.028 0.000 0.998 16 Q CA 0.031 55.851 55.803 0.028 0.000 0.923 16 Q CB 0.419 29.174 28.738 0.028 0.000 1.196 16 Q HN 0.490 nan 8.270 nan 0.000 0.416 17 K N 0.667 121.073 120.400 0.010 0.000 3.117 17 K HA -0.163 4.157 4.320 0.000 0.000 0.269 17 K C -0.929 175.668 176.600 -0.006 0.000 1.098 17 K CA 0.691 56.961 56.287 -0.027 0.000 0.785 17 K CB -1.493 30.979 32.500 -0.047 0.000 1.242 17 K HN 0.632 nan 8.250 nan 0.000 0.491 18 T N -0.442 114.129 114.554 0.028 0.000 2.932 18 T HA 0.562 4.912 4.350 0.000 0.000 0.318 18 T C -0.875 173.852 174.700 0.044 0.000 1.265 18 T CA -0.492 61.638 62.100 0.051 0.000 1.036 18 T CB 2.482 71.392 68.868 0.071 0.000 1.209 18 T HN 0.228 nan 8.240 nan 0.000 0.484 19 V N -0.508 119.429 119.914 0.039 0.000 2.808 19 V HA 0.810 4.930 4.120 0.000 0.000 0.308 19 V C -0.414 175.695 176.094 0.025 0.000 1.099 19 V CA -0.918 61.401 62.300 0.031 0.000 0.920 19 V CB 1.746 33.577 31.823 0.013 0.000 1.014 19 V HN 0.883 nan 8.190 nan 0.000 0.425 20 T N 3.629 118.197 114.554 0.024 0.000 2.728 20 T HA 0.613 4.963 4.350 0.000 0.000 0.296 20 T C -0.083 174.607 174.700 -0.017 0.000 0.940 20 T CA -0.298 61.806 62.100 0.007 0.000 1.013 20 T CB 1.132 70.005 68.868 0.009 0.000 0.912 20 T HN 0.716 nan 8.240 nan 0.000 0.484 21 V N 4.320 124.224 119.914 -0.015 0.000 2.483 21 V HA 0.434 4.554 4.120 0.000 0.000 0.295 21 V C -0.296 175.773 176.094 -0.040 0.000 1.035 21 V CA -0.956 61.331 62.300 -0.023 0.000 0.896 21 V CB 1.771 33.584 31.823 -0.015 0.000 0.986 21 V HN 0.705 nan 8.190 nan 0.000 0.447 22 L N 6.813 127.991 121.223 -0.075 0.000 2.297 22 L HA 0.540 4.880 4.340 0.000 0.000 0.277 22 L C -0.330 176.520 176.870 -0.034 0.000 1.040 22 L CA 0.181 54.955 54.840 -0.111 0.000 0.867 22 L CB 1.110 43.044 42.059 -0.208 0.000 1.244 22 L HN 0.422 nan 8.230 nan 0.000 0.433 23 V N 4.512 124.449 119.914 0.038 0.000 2.546 23 V HA 0.393 4.514 4.120 0.000 0.000 0.284 23 V C 0.400 176.522 176.094 0.046 0.000 1.050 23 V CA -0.511 61.825 62.300 0.060 0.000 0.981 23 V CB 1.446 33.366 31.823 0.162 0.000 0.990 23 V HN 0.747 nan 8.190 nan 0.000 0.474 24 E N 3.799 124.018 120.200 0.032 0.000 2.249 24 E HA 0.787 5.137 4.350 0.000 0.000 0.263 24 E C -0.696 175.941 176.600 0.062 0.000 0.950 24 E CA -0.995 55.429 56.400 0.041 0.000 0.827 24 E CB 1.708 31.422 29.700 0.025 0.000 1.220 24 E HN 0.767 nan 8.360 nan 0.000 0.411 25 R N 1.246 121.800 120.500 0.091 0.000 2.522 25 R HA 0.276 4.616 4.340 0.000 0.000 0.273 25 R C -1.458 174.950 176.300 0.179 0.000 1.133 25 R CA -0.871 55.312 56.100 0.139 0.000 0.969 25 R CB 1.022 31.425 30.300 0.172 0.000 1.235 25 R HN 0.398 nan 8.270 nan 0.000 0.433 26 Q N 3.326 123.213 119.800 0.146 0.000 2.345 26 Q HA 0.731 5.071 4.340 0.000 0.000 0.268 26 Q C -0.843 175.268 176.000 0.184 0.000 1.054 26 Q CA -0.994 54.839 55.803 0.049 0.000 0.835 26 Q CB 2.264 30.994 28.738 -0.013 0.000 1.339 26 Q HN 0.639 nan 8.270 nan 0.000 0.447 27 F N -2.676 117.287 119.950 0.022 0.000 2.773 27 F HA 0.665 5.192 4.527 0.000 0.000 0.314 27 F C -3.233 172.588 175.800 0.036 0.000 1.160 27 F CA -2.887 55.126 58.000 0.021 0.000 0.920 27 F CB 0.427 39.432 39.000 0.009 0.000 1.323 27 F HN 0.232 nan 8.300 nan 0.000 0.457 28 P HA 0.165 nan 4.420 nan 0.000 0.280 28 P C -0.767 176.716 177.300 0.304 0.000 1.244 28 P CA 0.055 63.264 63.100 0.182 0.000 0.784 28 P CB 0.432 32.224 31.700 0.154 0.000 0.913 29 H N 5.932 125.076 119.070 0.125 0.000 2.852 29 H HA 0.040 4.596 4.556 0.000 0.000 0.362 29 H C -1.335 174.078 175.328 0.142 0.000 1.122 29 H CA -1.144 55.011 56.048 0.180 0.000 1.419 29 H CB 0.689 30.541 29.762 0.148 0.000 1.401 29 H HN 0.324 nan 8.280 nan 0.000 0.609 30 P HA -0.048 nan 4.420 nan 0.000 0.241 30 P C 0.923 178.330 177.300 0.179 0.000 1.191 30 P CA 0.540 63.706 63.100 0.109 0.000 0.771 30 P CB 0.684 32.361 31.700 -0.039 0.000 0.929 31 L N -2.860 118.627 121.223 0.439 0.000 2.966 31 L HA 0.295 4.635 4.340 0.000 0.000 0.262 31 L C 0.953 177.567 176.870 -0.426 0.000 1.068 31 L CA 0.548 55.304 54.840 -0.140 0.000 1.004 31 L CB 0.118 41.926 42.059 -0.418 0.000 1.629 31 L HN -0.294 nan 8.230 nan 0.000 0.542 32 Y N 0.004 120.147 120.300 -0.261 0.000 2.720 32 Y HA 0.467 5.017 4.550 0.000 0.000 0.277 32 Y C 1.587 177.416 175.900 -0.119 0.000 1.144 32 Y CA -0.308 57.611 58.100 -0.300 0.000 1.221 32 Y CB 0.092 38.228 38.460 -0.540 0.000 1.163 32 Y HN 0.128 nan 8.280 nan 0.000 0.537 33 G N 2.210 111.074 108.800 0.106 0.000 2.195 33 G HA2 -0.341 3.619 3.960 0.000 0.000 0.264 33 G HA3 -0.341 3.619 3.960 0.000 0.000 0.264 33 G C 0.284 175.240 174.900 0.094 0.000 0.765 33 G CA 0.715 45.887 45.100 0.120 0.000 0.974 33 G HN 0.447 nan 8.290 nan 0.000 0.444 34 K N -0.567 119.898 120.400 0.109 0.000 2.166 34 K HA 0.556 4.876 4.320 0.000 0.000 0.245 34 K C 0.223 176.832 176.600 0.014 0.000 0.967 34 K CA -1.010 55.305 56.287 0.047 0.000 0.863 34 K CB 1.558 34.074 32.500 0.027 0.000 1.107 34 K HN -0.043 nan 8.250 nan 0.000 0.436 35 V N 5.334 125.232 119.914 -0.028 0.000 2.415 35 V HA 0.192 4.312 4.120 0.000 0.000 0.267 35 V C 0.336 176.334 176.094 -0.160 0.000 1.042 35 V CA -0.380 61.869 62.300 -0.085 0.000 1.000 35 V CB -0.659 31.131 31.823 -0.055 0.000 1.015 35 V HN 0.630 nan 8.190 nan 0.000 0.478 36 I N 1.907 122.268 120.570 -0.348 0.000 2.530 36 I HA 0.719 4.889 4.170 0.000 0.000 0.297 36 I C -0.432 175.364 176.117 -0.535 0.000 1.011 36 I CA -0.926 60.144 61.300 -0.384 0.000 1.107 36 I CB 1.939 39.739 38.000 -0.333 0.000 1.285 36 I HN 0.369 nan 8.210 nan 0.000 0.436 37 K N 5.528 125.774 120.400 -0.256 0.000 2.182 37 K HA 0.626 4.946 4.320 0.000 0.000 0.262 37 K C -0.737 175.843 176.600 -0.033 0.000 0.957 37 K CA -0.912 55.290 56.287 -0.142 0.000 0.842 37 K CB 1.609 34.072 32.500 -0.062 0.000 1.099 37 K HN 0.501 nan 8.250 nan 0.000 0.438 38 R N 0.512 121.057 120.500 0.075 0.000 2.912 38 R HA 0.535 4.875 4.340 0.000 0.000 0.262 38 R C -0.697 175.662 176.300 0.097 0.000 1.057 38 R CA -0.799 55.378 56.100 0.129 0.000 0.981 38 R CB 1.975 32.427 30.300 0.252 0.000 1.201 38 R HN 0.927 nan 8.270 nan 0.000 0.484 39 S N -0.617 115.122 115.700 0.065 0.000 2.579 39 S HA 0.690 5.160 4.470 0.000 0.000 0.272 39 S C -1.052 173.537 174.600 -0.017 0.000 1.141 39 S CA -0.902 57.315 58.200 0.028 0.000 0.843 39 S CB 3.102 66.306 63.200 0.006 0.000 1.122 39 S HN 0.515 nan 8.310 nan 0.000 0.468 40 K N 0.123 120.487 120.400 -0.060 0.000 2.536 40 K HA 0.525 4.845 4.320 0.000 0.000 0.269 40 K C -1.823 174.597 176.600 -0.299 0.000 0.965 40 K CA -0.767 55.401 56.287 -0.198 0.000 0.860 40 K CB 1.830 34.168 32.500 -0.269 0.000 1.423 40 K HN 0.731 nan 8.250 nan 0.000 0.438 41 K N 2.143 122.286 120.400 -0.429 0.000 2.292 41 K HA 0.357 4.677 4.320 0.000 0.000 0.257 41 K C -1.478 174.790 176.600 -0.552 0.000 0.940 41 K CA -0.704 55.361 56.287 -0.368 0.000 0.811 41 K CB 1.327 33.680 32.500 -0.244 0.000 1.120 41 K HN 0.355 nan 8.250 nan 0.000 0.428 42 Y N 1.399 121.617 120.300 -0.136 0.000 2.485 42 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 42 Y C -0.136 175.726 175.900 -0.064 0.000 0.998 42 Y CA -1.076 56.947 58.100 -0.127 0.000 1.059 42 Y CB 1.438 39.717 38.460 -0.301 0.000 1.234 42 Y HN 0.204 nan 8.280 nan 0.000 0.461 43 L N 3.109 124.418 121.223 0.144 0.000 2.265 43 L HA 0.728 5.068 4.340 0.000 0.000 0.289 43 L C 0.011 176.971 176.870 0.150 0.000 1.033 43 L CA -0.785 54.122 54.840 0.111 0.000 0.814 43 L CB 1.048 43.163 42.059 0.092 0.000 1.203 43 L HN 0.763 nan 8.230 nan 0.000 0.423 44 A N 1.969 124.851 122.820 0.103 0.000 2.269 44 A HA 0.444 4.764 4.320 0.000 0.000 0.319 44 A C -0.880 176.782 177.584 0.131 0.000 1.110 44 A CA -0.414 51.683 52.037 0.101 0.000 0.847 44 A CB 0.565 19.559 19.000 -0.010 0.000 1.161 44 A HN 0.744 nan 8.150 nan 0.000 0.497 45 H N 0.594 119.674 119.070 0.017 0.000 2.685 45 H HA 0.419 4.975 4.556 0.000 0.000 0.286 45 H C -1.284 174.053 175.328 0.014 0.000 1.102 45 H CA -0.405 55.656 56.048 0.021 0.000 1.254 45 H CB 0.573 30.350 29.762 0.025 0.000 1.397 45 H HN 0.511 nan 8.280 nan 0.000 0.473 46 D N 6.845 127.129 120.400 -0.194 0.000 2.505 46 D HA 0.154 4.794 4.640 0.000 0.000 0.242 46 D C -1.818 174.344 176.300 -0.229 0.000 1.136 46 D CA -2.434 51.499 54.000 -0.112 0.000 0.954 46 D CB 1.148 41.973 40.800 0.042 0.000 1.002 46 D HN 0.393 nan 8.370 nan 0.000 0.512 47 P HA -0.028 nan 4.420 nan 0.000 0.233 47 P C 0.338 177.585 177.300 -0.089 0.000 1.167 47 P CA 0.661 63.586 63.100 -0.291 0.000 0.770 47 P CB 0.592 32.135 31.700 -0.262 0.000 0.837 48 E N -0.436 119.745 120.200 -0.031 0.000 2.526 48 E HA 0.048 4.398 4.350 0.000 0.000 0.208 48 E C 0.019 176.618 176.600 -0.001 0.000 0.997 48 E CA -0.251 56.145 56.400 -0.006 0.000 0.961 48 E CB 0.238 29.941 29.700 0.004 0.000 1.030 48 E HN 0.005 nan 8.360 nan 0.000 0.483 49 E N 0.377 120.588 120.200 0.020 0.000 3.170 49 E HA -0.274 4.076 4.350 0.000 0.000 0.284 49 E C 1.136 177.739 176.600 0.005 0.000 0.967 49 E CA 1.272 57.689 56.400 0.029 0.000 0.919 49 E CB -1.152 28.553 29.700 0.007 0.000 1.469 49 E HN 0.239 nan 8.360 nan 0.000 0.444 50 K N 0.181 120.556 120.400 -0.042 0.000 2.211 50 K HA -0.129 4.192 4.320 0.000 0.000 0.204 50 K C 0.371 176.707 176.600 -0.440 0.000 1.047 50 K CA 1.338 57.453 56.287 -0.287 0.000 0.935 50 K CB -0.010 32.202 32.500 -0.480 0.000 0.728 50 K HN 0.151 nan 8.250 nan 0.000 0.452 51 Y N 1.816 122.111 120.300 -0.008 0.000 2.328 51 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 51 Y C 0.232 176.133 175.900 0.002 0.000 1.008 51 Y CA -1.214 56.885 58.100 -0.001 0.000 1.129 51 Y CB 1.071 39.532 38.460 0.001 0.000 1.185 51 Y HN -0.084 nan 8.280 nan 0.000 0.476 52 K N 2.306 122.773 120.400 0.110 0.000 2.313 52 K HA 0.501 4.822 4.320 0.000 0.000 0.235 52 K C -0.804 175.844 176.600 0.080 0.000 1.035 52 K CA -1.109 55.222 56.287 0.074 0.000 0.868 52 K CB 1.381 33.900 32.500 0.032 0.000 1.232 52 K HN 0.623 nan 8.250 nan 0.000 0.459 53 L N 0.935 122.194 121.223 0.061 0.000 2.536 53 L HA 0.106 4.446 4.340 0.000 0.000 0.294 53 L C 1.219 178.121 176.870 0.055 0.000 1.257 53 L CA 2.659 57.533 54.840 0.058 0.000 0.850 53 L CB -0.446 41.642 42.059 0.049 0.000 1.105 53 L HN 1.023 nan 8.230 nan 0.000 0.517 54 G N 1.632 110.465 108.800 0.054 0.000 2.179 54 G HA2 -0.236 3.724 3.960 0.000 0.000 0.257 54 G HA3 -0.236 3.724 3.960 0.000 0.000 0.257 54 G C -0.100 174.829 174.900 0.050 0.000 1.010 54 G CA 0.300 45.428 45.100 0.047 0.000 0.736 54 G HN 0.694 nan 8.290 nan 0.000 0.513 55 D N -0.425 120.015 120.400 0.067 0.000 2.163 55 D HA 0.486 5.126 4.640 0.000 0.000 0.248 55 D C 0.327 176.666 176.300 0.066 0.000 1.035 55 D CA -0.332 53.717 54.000 0.082 0.000 0.872 55 D CB 2.112 43.001 40.800 0.148 0.000 1.183 55 D HN 0.035 nan 8.370 nan 0.000 0.445 56 V N 2.481 122.429 119.914 0.057 0.000 2.364 56 V HA 0.309 4.429 4.120 0.000 0.000 0.272 56 V C 0.405 176.525 176.094 0.044 0.000 1.036 56 V CA -0.541 61.781 62.300 0.036 0.000 0.880 56 V CB 1.018 32.857 31.823 0.027 0.000 0.991 56 V HN 0.372 nan 8.190 nan 0.000 0.460 57 V N 1.723 121.646 119.914 0.015 0.000 2.914 57 V HA 0.662 4.782 4.120 0.000 0.000 0.314 57 V C -0.415 175.656 176.094 -0.039 0.000 1.084 57 V CA -1.039 61.262 62.300 0.000 0.000 0.963 57 V CB 2.122 33.911 31.823 -0.056 0.000 1.025 57 V HN 0.748 nan 8.190 nan 0.000 0.432 58 E N 2.551 122.733 120.200 -0.030 0.000 2.283 58 E HA 0.509 4.859 4.350 0.000 0.000 0.278 58 E C -1.204 175.357 176.600 -0.066 0.000 1.027 58 E CA -0.632 55.743 56.400 -0.042 0.000 0.843 58 E CB 1.746 31.439 29.700 -0.012 0.000 1.062 58 E HN 0.460 nan 8.360 nan 0.000 0.401 59 I N 3.726 124.243 120.570 -0.088 0.000 2.433 59 I HA 0.388 4.558 4.170 0.000 0.000 0.292 59 I C -0.129 176.009 176.117 0.036 0.000 1.001 59 I CA -0.689 60.566 61.300 -0.075 0.000 1.119 59 I CB 1.341 39.200 38.000 -0.235 0.000 1.289 59 I HN 0.536 nan 8.210 nan 0.000 0.438 60 I N 4.863 125.526 120.570 0.155 0.000 2.474 60 I HA 0.301 4.471 4.170 0.000 0.000 0.294 60 I C 0.532 176.756 176.117 0.179 0.000 1.005 60 I CA -0.568 60.834 61.300 0.170 0.000 1.113 60 I CB 1.763 39.796 38.000 0.055 0.000 1.289 60 I HN 0.654 nan 8.210 nan 0.000 0.436 61 E N 4.919 125.114 120.200 -0.009 0.000 2.436 61 E HA 0.220 4.570 4.350 0.000 0.000 0.262 61 E C -1.098 175.270 176.600 -0.387 0.000 1.063 61 E CA 0.298 56.321 56.400 -0.630 0.000 0.944 61 E CB 0.607 30.084 29.700 -0.370 0.000 0.950 61 E HN 0.695 nan 8.360 nan 0.000 0.444 62 S N 2.896 118.322 115.700 -0.457 0.000 2.645 62 S HA 0.197 4.667 4.470 0.000 0.000 0.268 62 S C -0.676 173.795 174.600 -0.216 0.000 1.110 62 S CA -1.147 56.909 58.200 -0.240 0.000 0.823 62 S CB 0.576 63.687 63.200 -0.147 0.000 1.091 62 S HN 0.723 nan 8.310 nan 0.000 0.466 63 R N 0.985 121.398 120.500 -0.144 0.000 2.547 63 R HA 0.059 4.399 4.340 0.000 0.000 0.269 63 R C -2.479 173.743 176.300 -0.130 0.000 0.968 63 R CA -0.141 55.886 56.100 -0.122 0.000 1.101 63 R CB -0.537 29.706 30.300 -0.095 0.000 0.898 63 R HN 0.420 nan 8.270 nan 0.000 0.416 64 P HA 0.025 nan 4.420 nan 0.000 0.270 64 P C 0.039 177.276 177.300 -0.104 0.000 1.223 64 P CA 0.151 63.197 63.100 -0.091 0.000 0.785 64 P CB 0.499 32.161 31.700 -0.063 0.000 0.923 65 I N -0.809 119.699 120.570 -0.103 0.000 4.624 65 I HA 0.102 4.272 4.170 0.000 0.000 0.327 65 I C 0.001 176.076 176.117 -0.070 0.000 1.295 65 I CA 0.295 61.511 61.300 -0.140 0.000 1.267 65 I CB 0.598 38.432 38.000 -0.277 0.000 1.249 65 I HN 0.414 nan 8.210 nan 0.000 0.440 66 S N 0.712 116.391 115.700 -0.035 0.000 2.678 66 S HA 0.166 4.636 4.470 0.000 0.000 0.290 66 S C -0.687 173.916 174.600 0.005 0.000 1.047 66 S CA -1.013 57.183 58.200 -0.008 0.000 0.851 66 S CB 1.214 64.420 63.200 0.010 0.000 1.058 66 S HN 0.194 nan 8.310 nan 0.000 0.451 67 K N 1.399 121.802 120.400 0.006 0.000 2.476 67 K HA -0.017 4.303 4.320 0.000 0.000 0.273 67 K C 0.354 176.967 176.600 0.022 0.000 1.056 67 K CA 0.862 57.155 56.287 0.011 0.000 1.150 67 K CB -0.059 32.447 32.500 0.010 0.000 0.838 67 K HN 1.046 nan 8.250 nan 0.000 0.486 68 R N 2.643 123.162 120.500 0.031 0.000 3.096 68 R HA -0.148 4.192 4.340 0.000 0.000 0.261 68 R C -1.593 174.746 176.300 0.065 0.000 0.988 68 R CA 1.562 57.690 56.100 0.046 0.000 0.661 68 R CB -1.636 28.682 30.300 0.030 0.000 1.274 68 R HN 0.870 nan 8.270 nan 0.000 0.416 69 K N 1.783 122.233 120.400 0.084 0.000 2.265 69 K HA 0.122 4.442 4.320 0.000 0.000 0.320 69 K C -1.209 175.436 176.600 0.075 0.000 1.661 69 K CA -0.433 55.915 56.287 0.102 0.000 0.952 69 K CB 0.186 32.728 32.500 0.070 0.000 1.415 69 K HN 0.316 nan 8.250 nan 0.000 0.449 70 R N 2.036 122.615 120.500 0.132 0.000 2.795 70 R HA 0.350 4.690 4.340 0.000 0.000 0.320 70 R C -1.517 174.673 176.300 -0.183 0.000 1.223 70 R CA -0.171 55.910 56.100 -0.031 0.000 1.305 70 R CB 0.319 30.566 30.300 -0.089 0.000 1.318 70 R HN 0.174 nan 8.270 nan 0.000 0.636 71 F N -0.295 119.661 119.950 0.010 0.000 2.991 71 F HA 0.363 4.890 4.527 0.000 0.000 0.355 71 F C 0.137 175.935 175.800 -0.002 0.000 1.262 71 F CA -0.707 57.286 58.000 -0.012 0.000 1.127 71 F CB 1.250 40.236 39.000 -0.022 0.000 1.447 71 F HN -0.127 nan 8.300 nan 0.000 0.584 72 R N 1.149 121.729 120.500 0.132 0.000 2.641 72 R HA 0.451 4.791 4.340 0.000 0.000 0.269 72 R C -0.519 175.820 176.300 0.064 0.000 1.074 72 R CA -0.549 55.618 56.100 0.111 0.000 1.133 72 R CB 1.637 31.982 30.300 0.075 0.000 1.029 72 R HN 0.400 nan 8.270 nan 0.000 0.488 73 V N 6.293 126.190 119.914 -0.029 0.000 2.339 73 V HA -0.009 4.111 4.120 0.000 0.000 0.261 73 V C 1.379 177.393 176.094 -0.133 0.000 1.058 73 V CA -0.264 61.928 62.300 -0.179 0.000 0.897 73 V CB 0.350 31.879 31.823 -0.490 0.000 1.052 73 V HN 0.684 nan 8.190 nan 0.000 0.480 74 L N 5.695 126.885 121.223 -0.055 0.000 1.952 74 L HA -0.050 4.290 4.340 0.000 0.000 0.231 74 L C 1.178 178.082 176.870 0.057 0.000 1.088 74 L CA 2.659 57.503 54.840 0.006 0.000 0.802 74 L CB -0.431 41.633 42.059 0.008 0.000 0.903 74 L HN 1.057 nan 8.230 nan 0.000 0.439 75 R N -2.554 117.991 120.500 0.075 0.000 2.728 75 R HA 0.379 4.719 4.340 0.000 0.000 0.274 75 R C -1.118 175.307 176.300 0.208 0.000 1.032 75 R CA -0.823 55.392 56.100 0.193 0.000 0.866 75 R CB -0.023 30.351 30.300 0.123 0.000 1.263 75 R HN -0.027 nan 8.270 nan 0.000 0.475 76 L N 1.968 123.355 121.223 0.273 0.000 2.562 76 L HA 0.143 4.483 4.340 0.000 0.000 0.271 76 L C 0.203 177.131 176.870 0.096 0.000 1.167 76 L CA 0.456 55.412 54.840 0.193 0.000 0.917 76 L CB 0.789 42.909 42.059 0.101 0.000 1.187 76 L HN 0.669 nan 8.230 nan 0.000 0.482 77 V N 3.720 123.680 119.914 0.077 0.000 2.725 77 V HA 0.080 4.200 4.120 0.000 0.000 0.247 77 V C 0.317 176.433 176.094 0.037 0.000 1.058 77 V CA 1.256 63.583 62.300 0.045 0.000 1.080 77 V CB -0.825 31.017 31.823 0.031 0.000 0.713 77 V HN 0.992 nan 8.190 nan 0.000 0.465 78 E N -1.401 118.825 120.200 0.042 0.000 2.830 78 E HA 0.280 4.630 4.350 0.000 0.000 0.333 78 E C -0.737 175.884 176.600 0.035 0.000 0.974 78 E CA -0.117 56.302 56.400 0.031 0.000 0.819 78 E CB 0.537 30.251 29.700 0.023 0.000 1.293 78 E HN -0.050 nan 8.360 nan 0.000 0.419 79 S N 2.267 117.984 115.700 0.028 0.000 2.626 79 S HA 0.763 5.233 4.470 0.000 0.000 0.257 79 S C 0.765 175.378 174.600 0.021 0.000 1.288 79 S CA 0.929 59.144 58.200 0.025 0.000 0.980 79 S CB 0.421 63.626 63.200 0.009 0.000 0.975 79 S HN 1.649 nan 8.310 nan 0.000 0.577 80 G N 1.035 109.848 108.800 0.020 0.000 2.829 80 G HA2 -0.080 3.880 3.960 0.000 0.000 0.628 80 G HA3 -0.080 3.880 3.960 0.000 0.000 0.628 80 G C -0.944 173.968 174.900 0.021 0.000 1.412 80 G CA -0.103 45.007 45.100 0.018 0.000 0.864 80 G HN 1.165 nan 8.290 nan 0.000 0.544 81 R N -1.444 119.068 120.500 0.019 0.000 1.833 81 R HA -0.092 4.249 4.340 0.000 0.000 0.390 81 R C 0.735 177.049 176.300 0.024 0.000 1.105 81 R CA 0.653 56.765 56.100 0.020 0.000 0.669 81 R CB -1.411 28.902 30.300 0.020 0.000 2.357 81 R HN 0.559 nan 8.270 nan 0.000 0.484 82 M N 1.125 120.738 119.600 0.021 0.000 2.461 82 M HA -0.030 4.450 4.480 0.000 0.000 0.255 82 M C 1.751 178.066 176.300 0.024 0.000 1.137 82 M CA 1.068 56.383 55.300 0.024 0.000 1.086 82 M CB -0.202 32.408 32.600 0.018 0.000 1.356 82 M HN 0.569 nan 8.290 nan 0.000 0.487 83 D N 0.786 121.198 120.400 0.019 0.000 2.123 83 D HA -0.195 4.445 4.640 0.000 0.000 0.196 83 D C 1.805 178.119 176.300 0.024 0.000 0.992 83 D CA 1.262 55.272 54.000 0.016 0.000 0.833 83 D CB -0.693 40.114 40.800 0.012 0.000 0.954 83 D HN 0.346 nan 8.370 nan 0.000 0.455 84 L N 0.671 121.911 121.223 0.028 0.000 2.217 84 L HA -0.086 4.254 4.340 0.000 0.000 0.211 84 L C 2.751 179.656 176.870 0.058 0.000 1.107 84 L CA 0.369 55.230 54.840 0.035 0.000 0.783 84 L CB -0.219 41.856 42.059 0.027 0.000 0.919 84 L HN -0.050 nan 8.230 nan 0.000 0.442 85 V N -1.000 118.951 119.914 0.062 0.000 2.407 85 V HA -0.147 3.973 4.120 0.000 0.000 0.245 85 V C 2.452 178.599 176.094 0.090 0.000 1.041 85 V CA 1.205 63.563 62.300 0.096 0.000 1.040 85 V CB -0.449 31.419 31.823 0.075 0.000 0.671 85 V HN 0.344 nan 8.190 nan 0.000 0.455 86 E N 0.792 121.019 120.200 0.044 0.000 2.055 86 E HA -0.275 4.075 4.350 0.000 0.000 0.209 86 E C 2.292 178.898 176.600 0.010 0.000 1.036 86 E CA 1.588 57.997 56.400 0.014 0.000 0.849 86 E CB -0.356 29.347 29.700 0.006 0.000 0.767 86 E HN 0.461 nan 8.360 nan 0.000 0.461 87 K N 0.435 120.852 120.400 0.029 0.000 2.052 87 K HA -0.224 4.096 4.320 0.000 0.000 0.215 87 K C 2.138 178.770 176.600 0.054 0.000 1.053 87 K CA 1.428 57.733 56.287 0.030 0.000 0.934 87 K CB -1.290 31.236 32.500 0.044 0.000 0.717 87 K HN 0.258 nan 8.250 nan 0.000 0.450 88 Y N 1.782 122.062 120.300 -0.033 0.000 2.030 88 Y HA -0.231 4.319 4.550 0.000 0.000 0.274 88 Y C 2.343 178.204 175.900 -0.066 0.000 1.153 88 Y CA 1.468 59.545 58.100 -0.039 0.000 1.115 88 Y CB -0.916 37.534 38.460 -0.016 0.000 0.969 88 Y HN -0.021 nan 8.280 nan 0.000 0.488 89 L N -0.438 120.615 121.223 -0.282 0.000 2.021 89 L HA -0.334 4.006 4.340 0.000 0.000 0.215 89 L C 2.501 179.191 176.870 -0.301 0.000 1.074 89 L CA 1.581 56.200 54.840 -0.368 0.000 0.760 89 L CB -0.721 41.238 42.059 -0.166 0.000 0.889 89 L HN 0.318 nan 8.230 nan 0.000 0.433 90 I N -0.452 120.002 120.570 -0.192 0.000 2.202 90 I HA -0.234 3.936 4.170 0.000 0.000 0.242 90 I C 2.623 178.593 176.117 -0.244 0.000 1.091 90 I CA 1.424 62.620 61.300 -0.173 0.000 1.368 90 I CB -1.110 36.828 38.000 -0.103 0.000 1.058 90 I HN 0.234 nan 8.210 nan 0.000 0.410 91 R N 0.179 120.538 120.500 -0.235 0.000 2.170 91 R HA -0.167 4.173 4.340 0.000 0.000 0.242 91 R C 2.364 178.265 176.300 -0.664 0.000 1.145 91 R CA 1.115 57.038 56.100 -0.295 0.000 0.984 91 R CB -0.314 29.912 30.300 -0.124 0.000 0.869 91 R HN 0.295 nan 8.270 nan 0.000 0.455 92 R N 0.145 120.260 120.500 -0.642 0.000 2.161 92 R HA -0.053 4.287 4.340 0.000 0.000 0.213 92 R C 2.006 177.973 176.300 -0.555 0.000 1.055 92 R CA 0.934 56.572 56.100 -0.770 0.000 0.996 92 R CB 0.146 30.045 30.300 -0.668 0.000 0.901 92 R HN 0.268 nan 8.270 nan 0.000 0.456 93 Q N 0.388 119.960 119.800 -0.380 0.000 2.020 93 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 93 Q C 1.155 177.059 176.000 -0.160 0.000 0.974 93 Q CA 1.688 57.367 55.803 -0.205 0.000 0.829 93 Q CB 0.086 28.733 28.738 -0.151 0.000 0.894 93 Q HN 0.327 nan 8.270 nan 0.000 0.433 94 N N -0.227 118.348 118.700 -0.208 0.000 2.493 94 N HA -0.196 4.544 4.740 0.000 0.000 0.191 94 N C 0.551 176.084 175.510 0.037 0.000 1.041 94 N CA 0.879 53.870 53.050 -0.099 0.000 0.904 94 N CB -0.168 38.254 38.487 -0.110 0.000 0.948 94 N HN 0.324 nan 8.380 nan 0.000 0.446 95 Y N 0.876 121.159 120.300 -0.029 0.000 2.632 95 Y HA 0.019 4.569 4.550 0.000 0.000 0.301 95 Y C 1.628 177.517 175.900 -0.018 0.000 1.172 95 Y CA -0.041 58.046 58.100 -0.021 0.000 1.328 95 Y CB -0.307 38.139 38.460 -0.023 0.000 1.016 95 Y HN 0.311 nan 8.280 nan 0.000 0.529 96 E N -0.760 119.510 120.200 0.118 0.000 2.127 96 E HA -0.040 4.310 4.350 0.000 0.000 0.191 96 E C 1.492 178.120 176.600 0.047 0.000 0.964 96 E CA 0.916 57.355 56.400 0.064 0.000 0.832 96 E CB -0.078 29.640 29.700 0.030 0.000 0.790 96 E HN 0.283 nan 8.360 nan 0.000 0.465 97 S N 0.432 116.157 115.700 0.041 0.000 2.859 97 S HA 0.183 4.653 4.470 0.000 0.000 0.245 97 S C 1.149 175.773 174.600 0.041 0.000 1.008 97 S CA 0.004 58.221 58.200 0.029 0.000 1.089 97 S CB -0.212 62.997 63.200 0.015 0.000 0.798 97 S HN 0.129 nan 8.310 nan 0.000 0.477 98 L N 0.325 121.580 121.223 0.054 0.000 2.854 98 L HA 0.189 4.529 4.340 0.000 0.000 0.249 98 L C 1.669 178.555 176.870 0.028 0.000 1.091 98 L CA 0.309 55.179 54.840 0.051 0.000 0.935 98 L CB -0.100 42.011 42.059 0.086 0.000 1.367 98 L HN 0.481 nan 8.230 nan 0.000 0.524 99 S N 0.261 115.975 115.700 0.023 0.000 2.592 99 S HA 0.050 4.520 4.470 0.000 0.000 0.247 99 S C 0.591 175.196 174.600 0.008 0.000 1.322 99 S CA -0.128 58.078 58.200 0.009 0.000 0.973 99 S CB 0.066 63.271 63.200 0.008 0.000 0.971 99 S HN -0.035 nan 8.310 nan 0.000 0.545 100 K N 1.962 122.365 120.400 0.004 0.000 2.111 100 K HA 0.321 4.641 4.320 0.000 0.000 0.249 100 K C 0.190 176.793 176.600 0.005 0.000 1.157 100 K CA 0.182 56.471 56.287 0.004 0.000 1.048 100 K CB -0.488 32.013 32.500 0.001 0.000 1.498 100 K HN 0.580 nan 8.250 nan 0.000 0.344 101 R N 0.000 120.504 120.500 0.007 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 56.104 56.100 0.006 0.000 0.921 101 R CB 0.000 30.305 30.300 0.009 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535