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 1xnq_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR DATA SEQUENCE GGKA 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 0.000 177.296 177.300 -0.007 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 K N 1.581 121.973 120.400 -0.013 0.000 2.466 3 K HA 0.059 4.379 4.320 -0.000 0.000 0.278 3 K C 0.560 177.165 176.600 0.008 0.000 1.048 3 K CA -0.001 56.274 56.287 -0.020 0.000 1.088 3 K CB 0.497 32.979 32.500 -0.030 0.000 0.884 3 K HN 0.315 nan 8.250 nan 0.000 0.478 4 K N 2.439 122.855 120.400 0.027 0.000 2.489 4 K HA -0.007 4.313 4.320 -0.000 0.000 0.278 4 K C -0.940 175.723 176.600 0.104 0.000 1.000 4 K CA 0.112 56.441 56.287 0.071 0.000 1.012 4 K CB 0.582 33.154 32.500 0.119 0.000 0.903 4 K HN 0.253 nan 8.250 nan 0.000 0.485 5 V N 6.276 126.217 119.914 0.046 0.000 2.487 5 V HA 0.456 4.576 4.120 -0.000 0.000 0.298 5 V C -0.254 175.807 176.094 -0.055 0.000 1.028 5 V CA -0.858 61.451 62.300 0.015 0.000 0.860 5 V CB 1.009 32.833 31.823 0.001 0.000 0.991 5 V HN 0.658 nan 8.190 nan 0.000 0.427 6 L N 3.148 124.284 121.223 -0.144 0.000 2.341 6 L HA 0.765 5.105 4.340 -0.000 0.000 0.267 6 L C -0.062 176.687 176.870 -0.202 0.000 1.009 6 L CA -0.402 54.301 54.840 -0.229 0.000 0.819 6 L CB 2.683 44.453 42.059 -0.481 0.000 1.323 6 L HN 0.565 nan 8.230 nan 0.000 0.425 7 T N 0.558 115.017 114.554 -0.158 0.000 2.841 7 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 7 T C -0.086 174.543 174.700 -0.118 0.000 1.000 7 T CA -0.514 61.511 62.100 -0.124 0.000 0.977 7 T CB 2.001 70.823 68.868 -0.076 0.000 0.979 7 T HN 0.872 nan 8.240 nan 0.000 0.446 8 G N 0.841 109.572 108.800 -0.116 0.000 2.619 8 G HA2 0.625 4.585 3.960 -0.000 0.000 0.305 8 G HA3 0.625 4.585 3.960 -0.000 0.000 0.305 8 G C -1.729 173.118 174.900 -0.088 0.000 1.330 8 G CA -0.527 44.516 45.100 -0.095 0.000 0.789 8 G HN 0.695 nan 8.290 nan 0.000 0.487 9 V N -0.217 119.644 119.914 -0.087 0.000 2.667 9 V HA 0.558 4.678 4.120 -0.000 0.000 0.308 9 V C 0.077 176.108 176.094 -0.105 0.000 1.048 9 V CA -0.797 61.453 62.300 -0.083 0.000 0.928 9 V CB 1.841 33.620 31.823 -0.074 0.000 1.004 9 V HN 0.565 nan 8.190 nan 0.000 0.444 10 V N 4.242 124.107 119.914 -0.081 0.000 2.427 10 V HA 0.132 4.252 4.120 -0.000 0.000 0.268 10 V C 0.816 176.848 176.094 -0.104 0.000 1.046 10 V CA 0.374 62.626 62.300 -0.079 0.000 0.970 10 V CB 1.318 33.125 31.823 -0.026 0.000 1.001 10 V HN 0.828 nan 8.190 nan 0.000 0.476 11 V N 1.897 121.708 119.914 -0.172 0.000 3.427 11 V HA 0.534 4.654 4.120 -0.000 0.000 0.305 11 V C 0.354 176.374 176.094 -0.123 0.000 1.412 11 V CA 0.392 62.553 62.300 -0.231 0.000 1.086 11 V CB 0.526 31.967 31.823 -0.638 0.000 0.964 11 V HN 0.727 nan 8.190 nan 0.000 0.439 12 S N 0.039 115.699 115.700 -0.067 0.000 2.582 12 S HA 0.425 4.895 4.470 -0.000 0.000 0.287 12 S C -0.844 173.757 174.600 0.002 0.000 1.146 12 S CA 0.007 58.198 58.200 -0.013 0.000 0.941 12 S CB 1.870 65.068 63.200 -0.003 0.000 1.115 12 S HN 0.419 nan 8.310 nan 0.000 0.458 13 D N 2.658 123.067 120.400 0.015 0.000 2.479 13 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 13 D C 0.733 177.047 176.300 0.023 0.000 1.177 13 D CA -0.014 53.999 54.000 0.022 0.000 0.830 13 D CB 0.402 41.216 40.800 0.023 0.000 1.014 13 D HN 0.411 nan 8.370 nan 0.000 0.503 14 K N -0.347 120.068 120.400 0.024 0.000 2.574 14 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 14 K C 0.646 177.262 176.600 0.026 0.000 1.035 14 K CA 0.560 56.862 56.287 0.025 0.000 0.982 14 K CB -0.132 32.385 32.500 0.027 0.000 0.795 14 K HN 0.300 nan 8.250 nan 0.000 0.491 15 M N -0.269 119.348 119.600 0.029 0.000 2.796 15 M HA 0.256 4.736 4.480 -0.000 0.000 0.303 15 M C -0.628 175.692 176.300 0.032 0.000 1.240 15 M CA -0.851 54.469 55.300 0.033 0.000 0.831 15 M CB 2.003 34.628 32.600 0.041 0.000 1.750 15 M HN -0.158 nan 8.290 nan 0.000 0.484 16 Q N 0.965 120.786 119.800 0.036 0.000 2.294 16 Q HA 0.265 4.605 4.340 -0.000 0.000 0.257 16 Q C -0.711 175.316 176.000 0.045 0.000 0.955 16 Q CA -0.267 55.557 55.803 0.034 0.000 0.936 16 Q CB 0.712 29.471 28.738 0.035 0.000 1.188 16 Q HN 0.489 nan 8.270 nan 0.000 0.420 17 K N 0.458 120.871 120.400 0.021 0.000 3.016 17 K HA -0.176 4.144 4.320 -0.000 0.000 0.262 17 K C -0.881 175.728 176.600 0.015 0.000 1.043 17 K CA 0.854 57.132 56.287 -0.014 0.000 0.761 17 K CB -1.587 30.922 32.500 0.015 0.000 1.230 17 K HN 0.668 nan 8.250 nan 0.000 0.485 18 T N -0.360 114.219 114.554 0.043 0.000 3.041 18 T HA 0.493 4.843 4.350 -0.000 0.000 0.321 18 T C -0.503 174.228 174.700 0.052 0.000 1.184 18 T CA -0.626 61.516 62.100 0.069 0.000 1.050 18 T CB 2.298 71.221 68.868 0.092 0.000 1.159 18 T HN 0.165 nan 8.240 nan 0.000 0.469 19 V N -0.195 119.747 119.914 0.047 0.000 2.864 19 V HA 0.865 4.984 4.120 -0.000 0.000 0.314 19 V C -0.276 175.826 176.094 0.012 0.000 1.073 19 V CA -0.863 61.453 62.300 0.027 0.000 0.956 19 V CB 1.938 33.774 31.823 0.022 0.000 1.023 19 V HN 0.838 nan 8.190 nan 0.000 0.435 20 T N 3.196 117.743 114.554 -0.011 0.000 2.738 20 T HA 0.546 4.896 4.350 -0.000 0.000 0.298 20 T C -0.182 174.475 174.700 -0.072 0.000 0.962 20 T CA -0.172 61.909 62.100 -0.031 0.000 0.972 20 T CB 0.884 69.722 68.868 -0.049 0.000 0.928 20 T HN 0.664 nan 8.240 nan 0.000 0.474 21 V N 5.032 124.917 119.914 -0.049 0.000 2.394 21 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 21 V C -0.100 175.965 176.094 -0.048 0.000 1.031 21 V CA -0.895 61.361 62.300 -0.075 0.000 0.881 21 V CB 1.406 33.169 31.823 -0.100 0.000 0.982 21 V HN 0.645 nan 8.190 nan 0.000 0.451 22 L N 7.308 128.468 121.223 -0.105 0.000 2.270 22 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 22 L C -0.274 176.577 176.870 -0.032 0.000 1.059 22 L CA 0.292 55.079 54.840 -0.089 0.000 0.839 22 L CB 1.185 43.119 42.059 -0.207 0.000 1.221 22 L HN 0.436 nan 8.230 nan 0.000 0.431 23 V N 5.176 125.119 119.914 0.047 0.000 2.407 23 V HA 0.343 4.463 4.120 -0.000 0.000 0.278 23 V C 0.276 176.402 176.094 0.053 0.000 1.037 23 V CA -0.566 61.750 62.300 0.027 0.000 0.900 23 V CB 1.456 33.283 31.823 0.007 0.000 0.983 23 V HN 0.750 nan 8.190 nan 0.000 0.459 24 E N 4.466 124.681 120.200 0.025 0.000 2.242 24 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 24 E C -0.326 176.305 176.600 0.051 0.000 1.002 24 E CA -0.701 55.723 56.400 0.039 0.000 0.841 24 E CB 1.287 30.999 29.700 0.020 0.000 1.109 24 E HN 0.609 nan 8.360 nan 0.000 0.394 25 R N 2.165 122.713 120.500 0.079 0.000 2.807 25 R HA 0.269 4.609 4.340 -0.000 0.000 0.276 25 R C -1.327 175.026 176.300 0.088 0.000 0.979 25 R CA -0.525 55.647 56.100 0.120 0.000 0.928 25 R CB 1.481 31.903 30.300 0.204 0.000 1.191 25 R HN 0.499 nan 8.270 nan 0.000 0.471 26 Q N 4.531 124.388 119.800 0.095 0.000 3.255 26 Q HA 0.216 4.556 4.340 -0.000 0.000 0.231 26 Q C -1.662 174.354 176.000 0.027 0.000 0.935 26 Q CA -0.504 55.287 55.803 -0.019 0.000 0.714 26 Q CB 0.587 29.315 28.738 -0.017 0.000 1.345 26 Q HN 0.522 nan 8.270 nan 0.000 0.463 27 F N 0.969 120.932 119.950 0.022 0.000 2.525 27 F HA 0.915 5.442 4.527 -0.000 0.000 0.346 27 F C -2.535 173.284 175.800 0.032 0.000 1.072 27 F CA -2.857 55.154 58.000 0.018 0.000 1.033 27 F CB 0.454 39.457 39.000 0.004 0.000 1.324 27 F HN 0.088 nan 8.300 nan 0.000 0.491 28 P HA 0.098 nan 4.420 nan 0.000 0.300 28 P C -1.120 176.392 177.300 0.352 0.000 1.326 28 P CA -0.100 63.121 63.100 0.202 0.000 0.844 28 P CB 1.211 33.004 31.700 0.156 0.000 0.992 29 H N 6.682 125.857 119.070 0.175 0.000 3.070 29 H HA 0.011 4.567 4.556 -0.000 0.000 0.313 29 H C -1.075 174.320 175.328 0.113 0.000 0.997 29 H CA -0.782 55.385 56.048 0.197 0.000 1.438 29 H CB 0.718 30.552 29.762 0.119 0.000 1.455 29 H HN 0.305 nan 8.280 nan 0.000 0.575 30 P HA -0.185 nan 4.420 nan 0.000 0.218 30 P C 1.260 178.596 177.300 0.060 0.000 1.146 30 P CA 0.912 63.995 63.100 -0.029 0.000 0.813 30 P CB 0.494 32.094 31.700 -0.166 0.000 0.778 31 L N -2.945 118.393 121.223 0.193 0.000 2.685 31 L HA 0.252 4.592 4.340 -0.000 0.000 0.235 31 L C 2.015 178.945 176.870 0.100 0.000 1.070 31 L CA 0.675 55.524 54.840 0.016 0.000 0.888 31 L CB -0.439 41.471 42.059 -0.248 0.000 1.203 31 L HN -0.209 nan 8.230 nan 0.000 0.499 32 Y N -0.985 119.413 120.300 0.164 0.000 2.458 32 Y HA 0.368 4.918 4.550 -0.000 0.000 0.256 32 Y C 1.924 177.826 175.900 0.005 0.000 1.159 32 Y CA -0.046 58.008 58.100 -0.076 0.000 1.261 32 Y CB 0.503 38.723 38.460 -0.400 0.000 1.119 32 Y HN 0.290 nan 8.280 nan 0.000 0.524 33 G N 1.198 110.136 108.800 0.231 0.000 2.855 33 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.231 33 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.231 33 G C 0.570 175.552 174.900 0.137 0.000 1.242 33 G CA 0.459 45.655 45.100 0.160 0.000 0.789 33 G HN 0.329 nan 8.290 nan 0.000 0.517 34 K N 1.119 121.587 120.400 0.112 0.000 2.579 34 K HA 0.155 4.475 4.320 -0.000 0.000 0.277 34 K C 0.433 177.069 176.600 0.059 0.000 0.985 34 K CA 0.498 56.824 56.287 0.066 0.000 1.088 34 K CB 0.137 32.662 32.500 0.042 0.000 0.836 34 K HN 0.238 nan 8.250 nan 0.000 0.487 35 V N 6.680 126.598 119.914 0.008 0.000 2.530 35 V HA 0.231 4.350 4.120 -0.000 0.000 0.282 35 V C 0.348 176.369 176.094 -0.121 0.000 1.048 35 V CA -0.270 62.003 62.300 -0.046 0.000 0.997 35 V CB 0.578 32.380 31.823 -0.034 0.000 0.987 35 V HN 0.622 nan 8.190 nan 0.000 0.477 36 I N 2.061 122.452 120.570 -0.299 0.000 2.545 36 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 36 I C -0.302 175.534 176.117 -0.469 0.000 1.040 36 I CA -1.007 60.087 61.300 -0.343 0.000 1.068 36 I CB 1.838 39.651 38.000 -0.310 0.000 1.251 36 I HN 0.367 nan 8.210 nan 0.000 0.424 37 K N 3.612 123.870 120.400 -0.237 0.000 2.138 37 K HA 0.604 4.924 4.320 -0.000 0.000 0.251 37 K C -0.523 176.003 176.600 -0.122 0.000 1.015 37 K CA -0.649 55.544 56.287 -0.156 0.000 0.917 37 K CB 0.945 33.408 32.500 -0.062 0.000 1.021 37 K HN 0.597 nan 8.250 nan 0.000 0.485 38 R N 0.328 120.821 120.500 -0.012 0.000 2.764 38 R HA 0.103 4.443 4.340 -0.000 0.000 0.250 38 R C -1.501 174.861 176.300 0.103 0.000 1.122 38 R CA -0.164 55.986 56.100 0.083 0.000 1.022 38 R CB 1.005 31.441 30.300 0.226 0.000 1.266 38 R HN 0.823 nan 8.270 nan 0.000 0.454 39 S N 2.431 118.186 115.700 0.091 0.000 2.759 39 S HA 0.795 5.265 4.470 -0.000 0.000 0.310 39 S C -0.887 173.756 174.600 0.071 0.000 1.123 39 S CA -0.835 57.415 58.200 0.083 0.000 0.959 39 S CB 2.125 65.368 63.200 0.071 0.000 1.172 39 S HN 0.614 nan 8.310 nan 0.000 0.539 40 K N -0.116 120.316 120.400 0.054 0.000 2.572 40 K HA 0.344 4.664 4.320 -0.000 0.000 0.263 40 K C -1.966 174.586 176.600 -0.081 0.000 0.932 40 K CA -0.528 55.738 56.287 -0.035 0.000 0.838 40 K CB 1.491 33.954 32.500 -0.062 0.000 1.366 40 K HN 0.721 nan 8.250 nan 0.000 0.425 41 K N 2.559 122.842 120.400 -0.194 0.000 2.138 41 K HA 0.368 4.688 4.320 -0.000 0.000 0.263 41 K C -1.283 175.106 176.600 -0.353 0.000 0.965 41 K CA -0.719 55.474 56.287 -0.157 0.000 0.868 41 K CB 1.081 33.523 32.500 -0.096 0.000 1.083 41 K HN 0.353 nan 8.250 nan 0.000 0.443 42 Y N 1.344 121.579 120.300 -0.109 0.000 2.391 42 Y HA 0.303 4.853 4.550 -0.000 0.000 0.341 42 Y C -0.305 175.564 175.900 -0.052 0.000 0.965 42 Y CA -0.908 57.132 58.100 -0.101 0.000 1.067 42 Y CB 1.344 39.636 38.460 -0.280 0.000 1.199 42 Y HN 0.250 nan 8.280 nan 0.000 0.450 43 L N 4.019 125.327 121.223 0.141 0.000 2.278 43 L HA 0.674 5.014 4.340 -0.000 0.000 0.287 43 L C 0.100 177.070 176.870 0.167 0.000 1.072 43 L CA -0.535 54.373 54.840 0.114 0.000 0.819 43 L CB 0.536 42.653 42.059 0.096 0.000 1.176 43 L HN 0.724 nan 8.230 nan 0.000 0.435 44 A N 2.258 125.153 122.820 0.125 0.000 2.337 44 A HA 0.441 4.761 4.320 -0.000 0.000 0.329 44 A C -0.838 176.842 177.584 0.160 0.000 1.146 44 A CA -0.615 51.511 52.037 0.148 0.000 0.800 44 A CB 0.705 19.736 19.000 0.051 0.000 1.220 44 A HN 0.725 nan 8.150 nan 0.000 0.472 45 H N 1.013 120.131 119.070 0.080 0.000 2.848 45 H HA 0.361 4.917 4.556 -0.000 0.000 0.317 45 H C -1.041 174.334 175.328 0.078 0.000 1.046 45 H CA 0.649 56.739 56.048 0.069 0.000 1.470 45 H CB 0.676 30.476 29.762 0.062 0.000 1.483 45 H HN 0.521 nan 8.280 nan 0.000 0.548 46 D N 6.301 126.543 120.400 -0.263 0.000 2.404 46 D HA 0.225 4.865 4.640 -0.000 0.000 0.267 46 D C -2.050 174.071 176.300 -0.298 0.000 1.194 46 D CA -2.344 51.573 54.000 -0.138 0.000 0.910 46 D CB 1.180 42.016 40.800 0.060 0.000 1.090 46 D HN 0.352 nan 8.370 nan 0.000 0.511 47 P HA -0.120 nan 4.420 nan 0.000 0.217 47 P C -0.168 177.067 177.300 -0.109 0.000 1.151 47 P CA 1.242 64.170 63.100 -0.286 0.000 0.849 47 P CB 0.303 31.917 31.700 -0.143 0.000 0.787 48 E N -1.093 119.059 120.200 -0.080 0.000 2.736 48 E HA 0.080 4.429 4.350 -0.000 0.000 0.208 48 E C -0.239 176.321 176.600 -0.067 0.000 0.996 48 E CA -0.277 56.085 56.400 -0.062 0.000 1.104 48 E CB -0.326 29.335 29.700 -0.065 0.000 1.111 48 E HN 0.006 nan 8.360 nan 0.000 0.455 49 E N 0.960 121.131 120.200 -0.048 0.000 2.282 49 E HA -0.320 4.030 4.350 -0.000 0.000 0.228 49 E C 1.044 177.603 176.600 -0.069 0.000 1.314 49 E CA 0.788 57.171 56.400 -0.028 0.000 0.716 49 E CB -0.679 29.009 29.700 -0.020 0.000 1.167 49 E HN 0.460 nan 8.360 nan 0.000 0.372 50 K N -0.492 119.820 120.400 -0.145 0.000 2.217 50 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 50 K C 0.229 176.535 176.600 -0.489 0.000 1.051 50 K CA 0.853 56.928 56.287 -0.353 0.000 0.952 50 K CB 0.184 32.364 32.500 -0.533 0.000 0.736 50 K HN 0.083 nan 8.250 nan 0.000 0.453 51 Y N 1.183 121.465 120.300 -0.030 0.000 2.323 51 Y HA 0.302 4.851 4.550 -0.000 0.000 0.331 51 Y C -0.090 175.796 175.900 -0.024 0.000 1.092 51 Y CA -0.991 57.093 58.100 -0.026 0.000 1.150 51 Y CB 1.422 39.865 38.460 -0.028 0.000 1.200 51 Y HN -0.221 nan 8.280 nan 0.000 0.472 52 K N 1.795 122.253 120.400 0.096 0.000 2.166 52 K HA 0.436 4.756 4.320 -0.000 0.000 0.245 52 K C -1.250 175.380 176.600 0.050 0.000 0.967 52 K CA -1.094 55.223 56.287 0.050 0.000 0.863 52 K CB 1.077 33.586 32.500 0.016 0.000 1.107 52 K HN 0.483 nan 8.250 nan 0.000 0.436 53 L N 1.577 122.817 121.223 0.028 0.000 2.601 53 L HA 0.180 4.520 4.340 -0.000 0.000 0.277 53 L C 1.104 177.982 176.870 0.012 0.000 1.219 53 L CA 2.263 57.112 54.840 0.015 0.000 0.915 53 L CB -0.449 41.617 42.059 0.012 0.000 1.160 53 L HN 0.886 nan 8.230 nan 0.000 0.494 54 G N 2.638 111.439 108.800 0.002 0.000 2.339 54 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.209 54 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.209 54 G C 0.195 175.099 174.900 0.006 0.000 1.015 54 G CA 0.022 45.123 45.100 0.003 0.000 0.635 54 G HN 0.640 nan 8.290 nan 0.000 0.499 55 D N 0.540 120.955 120.400 0.024 0.000 2.378 55 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 55 D C 0.295 176.600 176.300 0.008 0.000 1.180 55 D CA 0.358 54.381 54.000 0.039 0.000 0.895 55 D CB 1.875 42.739 40.800 0.105 0.000 1.192 55 D HN 0.216 nan 8.370 nan 0.000 0.438 56 V N 1.657 121.574 119.914 0.004 0.000 2.409 56 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 56 V C 0.333 176.403 176.094 -0.041 0.000 1.020 56 V CA -0.618 61.666 62.300 -0.028 0.000 0.848 56 V CB 1.543 33.353 31.823 -0.022 0.000 0.990 56 V HN 0.421 nan 8.190 nan 0.000 0.430 57 V N 1.774 121.630 119.914 -0.097 0.000 3.126 57 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 57 V C -0.390 175.615 176.094 -0.149 0.000 1.138 57 V CA -0.961 61.251 62.300 -0.148 0.000 1.034 57 V CB 2.197 33.826 31.823 -0.324 0.000 1.075 57 V HN 0.745 nan 8.190 nan 0.000 0.442 58 E N 1.442 121.558 120.200 -0.140 0.000 2.277 58 E HA 0.532 4.882 4.350 -0.000 0.000 0.274 58 E C -1.264 175.246 176.600 -0.151 0.000 1.022 58 E CA -0.674 55.655 56.400 -0.118 0.000 0.853 58 E CB 2.023 31.683 29.700 -0.067 0.000 1.086 58 E HN 0.449 nan 8.360 nan 0.000 0.397 59 I N 2.719 123.197 120.570 -0.153 0.000 2.569 59 I HA 0.373 4.543 4.170 -0.000 0.000 0.296 59 I C -0.354 175.782 176.117 0.031 0.000 1.028 59 I CA -0.847 60.371 61.300 -0.135 0.000 1.082 59 I CB 1.735 39.503 38.000 -0.387 0.000 1.264 59 I HN 0.425 nan 8.210 nan 0.000 0.429 60 I N 4.341 125.038 120.570 0.212 0.000 2.498 60 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 60 I C 0.215 176.472 176.117 0.232 0.000 1.032 60 I CA -0.663 60.765 61.300 0.213 0.000 1.073 60 I CB 1.867 39.913 38.000 0.078 0.000 1.251 60 I HN 0.660 nan 8.210 nan 0.000 0.426 61 E N 4.733 124.946 120.200 0.022 0.000 2.480 61 E HA 0.138 4.488 4.350 -0.000 0.000 0.258 61 E C -0.967 175.430 176.600 -0.339 0.000 0.984 61 E CA 0.411 56.491 56.400 -0.534 0.000 0.930 61 E CB 0.617 30.142 29.700 -0.291 0.000 0.936 61 E HN 0.573 nan 8.360 nan 0.000 0.466 62 S N 3.530 118.972 115.700 -0.429 0.000 2.704 62 S HA 0.380 4.850 4.470 -0.000 0.000 0.296 62 S C -0.655 173.833 174.600 -0.187 0.000 1.138 62 S CA -0.941 57.133 58.200 -0.209 0.000 0.875 62 S CB 1.462 64.594 63.200 -0.113 0.000 1.151 62 S HN 0.598 nan 8.310 nan 0.000 0.500 63 R N 1.235 121.664 120.500 -0.119 0.000 2.537 63 R HA 0.201 4.541 4.340 -0.000 0.000 0.280 63 R C -2.664 173.575 176.300 -0.102 0.000 1.058 63 R CA -1.163 54.878 56.100 -0.099 0.000 1.057 63 R CB -0.264 29.993 30.300 -0.073 0.000 0.973 63 R HN 0.255 nan 8.270 nan 0.000 0.438 64 P HA -0.104 nan 4.420 nan 0.000 0.264 64 P C -0.099 177.151 177.300 -0.084 0.000 1.173 64 P CA 0.670 63.725 63.100 -0.073 0.000 0.761 64 P CB 0.374 32.042 31.700 -0.054 0.000 0.794 65 I N -0.301 120.219 120.570 -0.083 0.000 4.624 65 I HA 0.091 4.261 4.170 -0.000 0.000 0.327 65 I C 0.508 176.581 176.117 -0.075 0.000 1.295 65 I CA 0.260 61.482 61.300 -0.129 0.000 1.267 65 I CB 0.493 38.359 38.000 -0.223 0.000 1.249 65 I HN 0.423 nan 8.210 nan 0.000 0.440 66 S N 0.195 115.875 115.700 -0.033 0.000 2.627 66 S HA 0.261 4.731 4.470 -0.000 0.000 0.268 66 S C -0.897 173.705 174.600 0.004 0.000 1.130 66 S CA -0.992 57.204 58.200 -0.008 0.000 0.819 66 S CB 1.741 64.948 63.200 0.012 0.000 1.100 66 S HN 0.102 nan 8.310 nan 0.000 0.465 67 K N 1.480 121.885 120.400 0.009 0.000 2.448 67 K HA 0.126 4.446 4.320 -0.000 0.000 0.278 67 K C 0.465 177.080 176.600 0.024 0.000 1.009 67 K CA 0.505 56.799 56.287 0.012 0.000 0.995 67 K CB 0.089 32.596 32.500 0.012 0.000 0.917 67 K HN 0.954 nan 8.250 nan 0.000 0.481 68 R N 2.448 122.965 120.500 0.029 0.000 2.837 68 R HA -0.224 4.116 4.340 -0.000 0.000 0.264 68 R C -1.386 174.957 176.300 0.072 0.000 0.906 68 R CA 1.559 57.687 56.100 0.048 0.000 0.711 68 R CB -1.362 28.958 30.300 0.033 0.000 1.701 68 R HN 0.770 nan 8.270 nan 0.000 0.514 69 K N 2.001 122.456 120.400 0.092 0.000 2.265 69 K HA 0.096 4.416 4.320 -0.000 0.000 0.320 69 K C -1.129 175.524 176.600 0.088 0.000 1.661 69 K CA -0.626 55.734 56.287 0.122 0.000 0.952 69 K CB 0.424 32.976 32.500 0.088 0.000 1.415 69 K HN 0.488 nan 8.250 nan 0.000 0.449 70 R N 1.827 122.399 120.500 0.121 0.000 2.748 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.395 70 R C -1.304 174.851 176.300 -0.241 0.000 1.128 70 R CA -0.062 55.996 56.100 -0.070 0.000 1.042 70 R CB 0.178 30.386 30.300 -0.154 0.000 1.392 70 R HN 0.157 nan 8.270 nan 0.000 0.582 71 F N -0.970 119.006 119.950 0.044 0.000 2.619 71 F HA 0.538 5.065 4.527 -0.000 0.000 0.308 71 F C 0.082 175.907 175.800 0.042 0.000 1.097 71 F CA -0.834 57.178 58.000 0.020 0.000 0.953 71 F CB 1.939 40.939 39.000 -0.001 0.000 1.287 71 F HN -0.242 nan 8.300 nan 0.000 0.446 72 R N 0.997 121.637 120.500 0.234 0.000 2.740 72 R HA 0.690 5.030 4.340 -0.000 0.000 0.282 72 R C -1.508 174.838 176.300 0.076 0.000 0.969 72 R CA -1.170 55.030 56.100 0.166 0.000 0.918 72 R CB 2.379 32.766 30.300 0.146 0.000 1.175 72 R HN 0.367 nan 8.270 nan 0.000 0.464 73 V N 4.867 124.770 119.914 -0.018 0.000 2.421 73 V HA -0.045 4.075 4.120 -0.000 0.000 0.271 73 V C 1.767 177.797 176.094 -0.107 0.000 1.031 73 V CA 0.364 62.541 62.300 -0.205 0.000 1.032 73 V CB 0.465 31.917 31.823 -0.618 0.000 1.009 73 V HN 0.784 nan 8.190 nan 0.000 0.477 74 L N 5.492 126.668 121.223 -0.078 0.000 1.994 74 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 74 L C 1.352 178.229 176.870 0.011 0.000 1.071 74 L CA 1.775 56.606 54.840 -0.014 0.000 0.745 74 L CB 0.058 42.109 42.059 -0.014 0.000 0.892 74 L HN 0.887 nan 8.230 nan 0.000 0.431 75 R N -1.947 118.537 120.500 -0.026 0.000 2.764 75 R HA 0.293 4.633 4.340 -0.000 0.000 0.276 75 R C -1.643 174.693 176.300 0.059 0.000 1.021 75 R CA -0.888 55.257 56.100 0.075 0.000 0.870 75 R CB 0.950 31.288 30.300 0.063 0.000 1.293 75 R HN 0.003 nan 8.270 nan 0.000 0.469 76 L N 2.307 123.639 121.223 0.181 0.000 2.272 76 L HA 0.335 4.675 4.340 -0.000 0.000 0.289 76 L C 0.380 177.291 176.870 0.069 0.000 1.032 76 L CA -0.594 54.346 54.840 0.166 0.000 0.810 76 L CB 1.803 44.013 42.059 0.252 0.000 1.205 76 L HN 0.661 nan 8.230 nan 0.000 0.422 77 V N 3.755 123.687 119.914 0.031 0.000 2.278 77 V HA -0.023 4.097 4.120 -0.000 0.000 0.238 77 V C 0.317 176.422 176.094 0.018 0.000 1.039 77 V CA 1.093 63.400 62.300 0.013 0.000 1.017 77 V CB -0.152 31.667 31.823 -0.007 0.000 0.657 77 V HN 0.919 nan 8.190 nan 0.000 0.462 78 E N -0.754 119.456 120.200 0.017 0.000 2.314 78 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 78 E C -0.810 175.803 176.600 0.022 0.000 0.884 78 E CA -0.388 56.022 56.400 0.016 0.000 0.753 78 E CB 1.907 31.611 29.700 0.007 0.000 1.213 78 E HN 0.100 nan 8.360 nan 0.000 0.432 79 S N 2.343 118.056 115.700 0.022 0.000 2.654 79 S HA 0.692 5.162 4.470 -0.000 0.000 0.283 79 S C 0.305 174.914 174.600 0.015 0.000 1.180 79 S CA 0.445 58.660 58.200 0.025 0.000 1.021 79 S CB 0.549 63.762 63.200 0.021 0.000 1.018 79 S HN 1.422 nan 8.310 nan 0.000 0.532 80 G N 2.564 111.373 108.800 0.015 0.000 3.188 80 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.683 80 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.683 80 G C -0.391 174.514 174.900 0.007 0.000 1.164 80 G CA 0.310 45.416 45.100 0.010 0.000 1.059 80 G HN 1.578 nan 8.290 nan 0.000 0.570 81 R N 1.235 121.739 120.500 0.006 0.000 2.206 81 R HA 0.011 4.351 4.340 -0.000 0.000 0.209 81 R C 0.566 176.870 176.300 0.006 0.000 0.785 81 R CA -0.437 55.666 56.100 0.005 0.000 0.755 81 R CB -1.321 28.981 30.300 0.003 0.000 1.486 81 R HN 0.398 nan 8.270 nan 0.000 0.300 82 M N 1.360 120.965 119.600 0.009 0.000 2.394 82 M HA -0.086 4.394 4.480 -0.000 0.000 0.264 82 M C 1.646 177.957 176.300 0.018 0.000 1.073 82 M CA 1.664 56.972 55.300 0.013 0.000 1.111 82 M CB -0.929 31.680 32.600 0.015 0.000 1.401 82 M HN 0.684 nan 8.290 nan 0.000 0.448 83 D N 0.972 121.380 120.400 0.014 0.000 2.191 83 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 83 D C 1.905 178.218 176.300 0.022 0.000 1.003 83 D CA 1.550 55.559 54.000 0.015 0.000 0.867 83 D CB -0.850 39.956 40.800 0.011 0.000 0.926 83 D HN 0.389 nan 8.370 nan 0.000 0.450 84 L N 0.221 121.455 121.223 0.018 0.000 2.068 84 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 84 L C 2.982 179.878 176.870 0.044 0.000 1.076 84 L CA 0.639 55.492 54.840 0.022 0.000 0.753 84 L CB -0.421 41.638 42.059 0.001 0.000 0.910 84 L HN -0.064 nan 8.230 nan 0.000 0.439 85 V N -0.579 119.353 119.914 0.030 0.000 2.392 85 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 85 V C 2.545 178.715 176.094 0.126 0.000 1.059 85 V CA 1.560 63.896 62.300 0.059 0.000 1.051 85 V CB -0.614 31.229 31.823 0.033 0.000 0.658 85 V HN 0.402 nan 8.190 nan 0.000 0.455 86 E N 0.673 120.916 120.200 0.072 0.000 2.012 86 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 86 E C 2.226 178.860 176.600 0.057 0.000 1.007 86 E CA 1.849 58.282 56.400 0.055 0.000 0.816 86 E CB -0.403 29.315 29.700 0.030 0.000 0.762 86 E HN 0.632 nan 8.360 nan 0.000 0.451 87 K N -0.141 120.293 120.400 0.056 0.000 2.077 87 K HA -0.274 4.046 4.320 -0.000 0.000 0.213 87 K C 2.334 178.970 176.600 0.061 0.000 1.051 87 K CA 2.018 58.334 56.287 0.049 0.000 0.929 87 K CB -0.516 32.014 32.500 0.051 0.000 0.715 87 K HN 0.132 nan 8.250 nan 0.000 0.451 88 Y N 1.033 121.311 120.300 -0.036 0.000 2.089 88 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 88 Y C 1.766 177.618 175.900 -0.081 0.000 1.139 88 Y CA 1.857 59.924 58.100 -0.056 0.000 1.123 88 Y CB -0.357 38.076 38.460 -0.045 0.000 0.980 88 Y HN 0.029 nan 8.280 nan 0.000 0.493 89 L N 0.073 121.303 121.223 0.012 0.000 2.089 89 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 89 L C 2.417 179.164 176.870 -0.204 0.000 1.079 89 L CA 1.825 56.587 54.840 -0.129 0.000 0.758 89 L CB -0.711 41.361 42.059 0.022 0.000 0.891 89 L HN 0.385 nan 8.230 nan 0.000 0.433 90 I N -1.138 119.353 120.570 -0.131 0.000 2.233 90 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 90 I C 2.824 178.839 176.117 -0.170 0.000 1.093 90 I CA 0.875 62.108 61.300 -0.112 0.000 1.380 90 I CB -0.489 37.480 38.000 -0.052 0.000 1.067 90 I HN 0.233 nan 8.210 nan 0.000 0.413 91 R N 1.268 121.643 120.500 -0.208 0.000 2.117 91 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 91 R C 2.401 178.374 176.300 -0.545 0.000 1.143 91 R CA 1.644 57.599 56.100 -0.241 0.000 0.968 91 R CB -0.243 29.935 30.300 -0.203 0.000 0.863 91 R HN 0.307 nan 8.270 nan 0.000 0.444 92 R N 0.006 120.103 120.500 -0.672 0.000 2.090 92 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 92 R C 2.323 178.339 176.300 -0.472 0.000 1.110 92 R CA 1.309 56.911 56.100 -0.829 0.000 0.973 92 R CB -0.053 29.819 30.300 -0.713 0.000 0.869 92 R HN 0.275 nan 8.270 nan 0.000 0.440 93 Q N 0.025 119.663 119.800 -0.270 0.000 2.167 93 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 93 Q C 1.299 177.281 176.000 -0.029 0.000 0.970 93 Q CA 1.172 56.905 55.803 -0.116 0.000 0.855 93 Q CB 0.127 28.814 28.738 -0.084 0.000 0.911 93 Q HN 0.349 nan 8.270 nan 0.000 0.438 94 N N -0.342 118.355 118.700 -0.006 0.000 2.443 94 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 94 N C 0.933 176.580 175.510 0.229 0.000 1.037 94 N CA 0.789 53.899 53.050 0.099 0.000 0.896 94 N CB -0.067 38.486 38.487 0.109 0.000 0.959 94 N HN 0.335 nan 8.380 nan 0.000 0.442 95 Y N 1.836 122.108 120.300 -0.047 0.000 2.497 95 Y HA -0.029 4.521 4.550 -0.000 0.000 0.292 95 Y C 2.216 178.098 175.900 -0.029 0.000 1.137 95 Y CA 0.198 58.275 58.100 -0.039 0.000 1.285 95 Y CB -0.521 37.910 38.460 -0.048 0.000 0.991 95 Y HN 0.188 nan 8.280 nan 0.000 0.556 96 Q N -0.266 119.613 119.800 0.131 0.000 2.112 96 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 96 Q C 1.306 177.331 176.000 0.042 0.000 0.987 96 Q CA 1.418 57.259 55.803 0.063 0.000 0.858 96 Q CB -0.194 28.566 28.738 0.036 0.000 0.905 96 Q HN 0.312 nan 8.270 nan 0.000 0.420 97 S N -0.049 115.676 115.700 0.042 0.000 2.602 97 S HA 0.204 4.674 4.470 -0.000 0.000 0.257 97 S C -0.119 174.479 174.600 -0.003 0.000 1.250 97 S CA -0.646 57.565 58.200 0.017 0.000 0.986 97 S CB 0.286 63.495 63.200 0.017 0.000 1.040 97 S HN 0.290 nan 8.310 nan 0.000 0.562 98 L N 0.576 121.787 121.223 -0.021 0.000 2.975 98 L HA -0.209 4.131 4.340 -0.000 0.000 0.628 98 L C 0.539 177.384 176.870 -0.042 0.000 1.006 98 L CA 0.891 55.703 54.840 -0.048 0.000 1.321 98 L CB -2.719 39.279 42.059 -0.100 0.000 1.705 98 L HN 0.957 nan 8.230 nan 0.000 0.822 99 S N 0.777 116.458 115.700 -0.030 0.000 7.170 99 S HA 0.234 4.704 4.470 -0.000 0.000 0.067 99 S C 0.272 174.862 174.600 -0.017 0.000 1.517 99 S CA -0.264 57.922 58.200 -0.024 0.000 0.948 99 S CB 0.539 63.730 63.200 -0.015 0.000 1.118 99 S HN 0.744 nan 8.310 nan 0.000 0.546 100 K N 0.612 121.005 120.400 -0.011 0.000 2.684 100 K HA 0.556 4.876 4.320 -0.000 0.000 0.189 100 K C -0.017 176.580 176.600 -0.005 0.000 1.154 100 K CA -0.655 55.627 56.287 -0.008 0.000 1.109 100 K CB 0.898 33.394 32.500 -0.007 0.000 0.826 100 K HN 0.201 nan 8.250 nan 0.000 0.501 101 R N -0.496 120.001 120.500 -0.005 0.000 2.902 101 R HA 0.379 4.719 4.340 -0.000 0.000 0.264 101 R C 0.346 176.644 176.300 -0.003 0.000 1.059 101 R CA -0.120 55.978 56.100 -0.003 0.000 0.935 101 R CB 0.395 30.695 30.300 -0.000 0.000 1.325 101 R HN 0.138 nan 8.270 nan 0.000 0.438 102 G N -0.387 108.413 108.800 -0.000 0.000 2.679 102 G HA2 0.394 4.354 3.960 -0.000 0.000 0.185 102 G HA3 0.394 4.354 3.960 -0.000 0.000 0.185 102 G C 0.290 175.192 174.900 0.003 0.000 1.656 102 G CA 0.958 46.059 45.100 0.001 0.000 0.892 102 G HN 0.829 nan 8.290 nan 0.000 0.389 103 G N -1.789 107.014 108.800 0.006 0.000 2.332 103 G HA2 0.353 4.313 3.960 -0.000 0.000 0.265 103 G HA3 0.353 4.313 3.960 -0.000 0.000 0.265 103 G C -1.644 173.262 174.900 0.010 0.000 1.329 103 G CA -0.060 45.046 45.100 0.011 0.000 0.949 103 G HN 0.540 nan 8.290 nan 0.000 0.476 104 K N 0.678 121.086 120.400 0.013 0.000 2.535 104 K HA 0.742 5.062 4.320 -0.000 0.000 0.253 104 K C 0.479 177.085 176.600 0.011 0.000 0.953 104 K CA 0.178 56.471 56.287 0.009 0.000 0.863 104 K CB 0.964 33.468 32.500 0.006 0.000 1.111 104 K HN 1.142 nan 8.250 nan 0.000 0.431 105 A N 0.000 122.825 122.820 0.009 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.043 52.037 0.009 0.000 0.836 105 A CB 0.000 19.004 19.000 0.007 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486