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 1tr0_1_D DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.873 68.868 0.007 0.000 0.612 4 R N 2.124 122.631 120.500 0.012 0.000 2.491 4 R HA 0.512 4.852 4.340 0.000 0.000 0.283 4 R C -0.692 175.618 176.300 0.016 0.000 1.072 4 R CA 0.264 56.373 56.100 0.015 0.000 1.048 4 R CB 0.680 30.991 30.300 0.019 0.000 0.983 4 R HN 0.303 nan 8.270 nan 0.000 0.450 5 T N 5.276 119.840 114.554 0.017 0.000 2.893 5 T HA 0.251 4.601 4.350 0.000 0.000 0.324 5 T C -1.955 172.761 174.700 0.027 0.000 1.082 5 T CA -1.376 60.736 62.100 0.020 0.000 0.983 5 T CB 1.129 70.006 68.868 0.016 0.000 1.005 5 T HN 0.409 nan 8.240 nan 0.000 0.475 6 P HA 0.333 nan 4.420 nan 0.000 0.272 6 P C -0.407 176.931 177.300 0.063 0.000 1.223 6 P CA -0.682 62.451 63.100 0.055 0.000 0.784 6 P CB 0.721 32.461 31.700 0.065 0.000 0.923 7 K N 2.130 122.576 120.400 0.077 0.000 2.285 7 K HA 0.284 4.604 4.320 0.000 0.000 0.286 7 K C -0.240 176.500 176.600 0.233 0.000 1.072 7 K CA -0.132 56.215 56.287 0.101 0.000 0.913 7 K CB -0.480 31.984 32.500 -0.059 0.000 1.067 7 K HN 0.378 nan 8.250 nan 0.000 0.479 8 L N 3.520 124.840 121.223 0.162 0.000 2.452 8 L HA 0.261 4.601 4.340 0.000 0.000 0.267 8 L C -0.178 176.759 176.870 0.112 0.000 1.188 8 L CA -0.816 54.096 54.840 0.119 0.000 0.821 8 L CB 0.908 42.989 42.059 0.038 0.000 1.102 8 L HN 0.265 nan 8.230 nan 0.000 0.470 9 V N 2.184 122.101 119.914 0.005 0.000 2.384 9 V HA 0.296 4.416 4.120 0.000 0.000 0.287 9 V C -0.036 175.987 176.094 -0.119 0.000 1.020 9 V CA -0.692 61.506 62.300 -0.169 0.000 0.850 9 V CB 1.628 33.320 31.823 -0.218 0.000 0.987 9 V HN 0.557 nan 8.190 nan 0.000 0.436 10 K N 3.685 123.878 120.400 -0.346 0.000 2.185 10 K HA 0.354 4.674 4.320 0.000 0.000 0.269 10 K C -0.486 175.929 176.600 -0.307 0.000 0.987 10 K CA -0.286 55.760 56.287 -0.402 0.000 0.865 10 K CB 0.556 32.575 32.500 -0.802 0.000 1.090 10 K HN 0.778 nan 8.250 nan 0.000 0.450 11 H N 3.341 122.349 119.070 -0.103 0.000 2.623 11 H HA 0.354 4.910 4.556 0.000 0.000 0.299 11 H C -1.051 174.333 175.328 0.094 0.000 1.052 11 H CA -0.431 55.636 56.048 0.031 0.000 1.231 11 H CB 0.807 30.677 29.762 0.179 0.000 1.389 11 H HN 0.550 nan 8.280 nan 0.000 0.469 12 T N 6.752 121.236 114.554 -0.116 0.000 2.770 12 T HA 0.219 4.569 4.350 0.000 0.000 0.283 12 T C -0.444 174.209 174.700 -0.079 0.000 0.988 12 T CA -0.622 61.470 62.100 -0.014 0.000 0.957 12 T CB 0.947 69.904 68.868 0.149 0.000 0.930 12 T HN 0.427 nan 8.240 nan 0.000 0.443 13 L N 5.532 126.786 121.223 0.052 0.000 2.313 13 L HA 0.644 4.984 4.340 0.000 0.000 0.283 13 L C -1.344 175.698 176.870 0.287 0.000 1.013 13 L CA -0.518 54.423 54.840 0.170 0.000 0.816 13 L CB 0.690 42.964 42.059 0.360 0.000 1.236 13 L HN 0.565 nan 8.230 nan 0.000 0.419 14 L N 4.687 125.979 121.223 0.115 0.000 2.317 14 L HA 0.731 5.071 4.340 0.000 0.000 0.281 14 L C 0.056 177.074 176.870 0.246 0.000 1.024 14 L CA -0.550 54.334 54.840 0.074 0.000 0.810 14 L CB 1.906 43.732 42.059 -0.388 0.000 1.240 14 L HN 0.763 nan 8.230 nan 0.000 0.427 15 T N -0.011 114.782 114.554 0.399 0.000 2.906 15 T HA 0.613 4.963 4.350 0.000 0.000 0.295 15 T C -0.686 174.103 174.700 0.148 0.000 1.075 15 T CA -0.957 61.283 62.100 0.234 0.000 1.005 15 T CB 2.691 71.509 68.868 -0.083 0.000 1.136 15 T HN 0.619 nan 8.240 nan 0.000 0.498 16 R N 1.006 121.430 120.500 -0.125 0.000 2.621 16 R HA 0.611 4.951 4.340 0.000 0.000 0.292 16 R C -1.497 174.573 176.300 -0.383 0.000 0.969 16 R CA -0.864 55.128 56.100 -0.180 0.000 0.887 16 R CB 1.249 31.451 30.300 -0.164 0.000 1.180 16 R HN 0.639 nan 8.270 nan 0.000 0.450 17 F N 2.573 122.522 119.950 -0.001 0.000 2.385 17 F HA 0.357 4.884 4.527 -0.000 0.000 0.336 17 F C 0.789 176.563 175.800 -0.045 0.000 1.100 17 F CA -0.446 57.518 58.000 -0.060 0.000 1.116 17 F CB 1.148 40.120 39.000 -0.047 0.000 1.166 17 F HN 0.242 nan 8.300 nan 0.000 0.511 18 K N 2.023 122.478 120.400 0.091 0.000 2.550 18 K HA -0.101 4.219 4.320 0.000 0.000 0.280 18 K C 0.427 177.072 176.600 0.075 0.000 0.987 18 K CA 0.102 56.416 56.287 0.046 0.000 1.048 18 K CB 0.351 32.859 32.500 0.013 0.000 0.879 18 K HN 0.585 nan 8.250 nan 0.000 0.491 19 D N 2.423 122.852 120.400 0.048 0.000 2.172 19 D HA -0.220 4.420 4.640 0.000 0.000 0.196 19 D C 1.644 177.972 176.300 0.046 0.000 0.999 19 D CA 1.532 55.562 54.000 0.049 0.000 0.856 19 D CB 0.140 40.958 40.800 0.029 0.000 0.934 19 D HN 0.659 nan 8.370 nan 0.000 0.453 20 E N 0.379 120.600 120.200 0.036 0.000 2.435 20 E HA -0.098 4.252 4.350 0.000 0.000 0.195 20 E C 0.580 177.199 176.600 0.031 0.000 1.029 20 E CA 0.108 56.525 56.400 0.028 0.000 0.865 20 E CB 0.095 29.806 29.700 0.018 0.000 0.833 20 E HN 0.199 nan 8.360 nan 0.000 0.510 21 I N 3.930 124.526 120.570 0.043 0.000 2.556 21 I HA 0.009 4.179 4.170 0.000 0.000 0.284 21 I C 1.028 177.152 176.117 0.011 0.000 1.114 21 I CA 0.052 61.373 61.300 0.034 0.000 1.418 21 I CB 0.582 38.616 38.000 0.057 0.000 1.394 21 I HN -0.004 nan 8.210 nan 0.000 0.552 22 T N 3.682 118.237 114.554 0.001 0.000 2.882 22 T HA 0.234 4.584 4.350 0.000 0.000 0.287 22 T C 1.291 175.973 174.700 -0.030 0.000 1.014 22 T CA -0.615 61.483 62.100 -0.004 0.000 1.049 22 T CB 1.603 70.471 68.868 0.001 0.000 1.001 22 T HN 0.665 nan 8.240 nan 0.000 0.525 23 R N 0.555 121.048 120.500 -0.011 0.000 2.103 23 R HA -0.183 4.157 4.340 0.000 0.000 0.242 23 R C 1.856 178.146 176.300 -0.018 0.000 1.142 23 R CA 2.132 58.227 56.100 -0.009 0.000 0.960 23 R CB -0.421 29.894 30.300 0.025 0.000 0.858 23 R HN 0.823 nan 8.270 nan 0.000 0.439 24 E N 0.475 120.668 120.200 -0.012 0.000 2.051 24 E HA -0.190 4.160 4.350 0.000 0.000 0.192 24 E C 2.167 178.743 176.600 -0.040 0.000 0.991 24 E CA 1.537 57.926 56.400 -0.018 0.000 0.799 24 E CB -0.111 29.580 29.700 -0.015 0.000 0.748 24 E HN 0.455 nan 8.360 nan 0.000 0.449 25 Q N -0.051 119.726 119.800 -0.038 0.000 2.084 25 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 25 Q C 2.283 178.287 176.000 0.007 0.000 0.978 25 Q CA 1.236 57.021 55.803 -0.031 0.000 0.844 25 Q CB -0.195 28.569 28.738 0.043 0.000 0.898 25 Q HN 0.337 nan 8.270 nan 0.000 0.426 26 I N 0.941 121.463 120.570 -0.080 0.000 2.179 26 I HA -0.278 3.892 4.170 0.000 0.000 0.242 26 I C 1.622 177.713 176.117 -0.043 0.000 1.088 26 I CA 1.082 62.261 61.300 -0.202 0.000 1.357 26 I CB -0.247 37.450 38.000 -0.505 0.000 1.051 26 I HN 0.136 nan 8.210 nan 0.000 0.409 27 D N 0.757 121.141 120.400 -0.027 0.000 2.117 27 D HA -0.156 4.484 4.640 0.000 0.000 0.197 27 D C 1.938 178.239 176.300 0.001 0.000 0.987 27 D CA 1.080 55.084 54.000 0.007 0.000 0.829 27 D CB -0.436 40.381 40.800 0.028 0.000 0.961 27 D HN 0.285 nan 8.370 nan 0.000 0.460 28 N N -0.181 118.495 118.700 -0.040 0.000 2.142 28 N HA -0.130 4.610 4.740 0.000 0.000 0.186 28 N C 1.907 177.370 175.510 -0.078 0.000 1.023 28 N CA 0.661 53.653 53.050 -0.097 0.000 0.852 28 N CB -0.486 37.878 38.487 -0.205 0.000 0.998 28 N HN 0.383 nan 8.380 nan 0.000 0.424 29 Y N 1.230 121.569 120.300 0.065 0.000 2.242 29 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 29 Y C 2.308 178.273 175.900 0.108 0.000 1.137 29 Y CA 0.520 58.714 58.100 0.156 0.000 1.181 29 Y CB -0.077 38.562 38.460 0.300 0.000 0.989 29 Y HN -0.000 nan 8.280 nan 0.000 0.527 30 I N -0.111 120.566 120.570 0.180 0.000 2.315 30 I HA -0.307 3.863 4.170 0.000 0.000 0.248 30 I C 1.719 177.833 176.117 -0.005 0.000 1.117 30 I CA 0.896 62.214 61.300 0.030 0.000 1.404 30 I CB -0.397 37.472 38.000 -0.218 0.000 1.071 30 I HN 0.282 nan 8.210 nan 0.000 0.419 31 N N 1.082 119.790 118.700 0.014 0.000 2.104 31 N HA -0.196 4.544 4.740 0.000 0.000 0.190 31 N C 1.410 176.902 175.510 -0.031 0.000 1.024 31 N CA 1.471 54.527 53.050 0.010 0.000 0.853 31 N CB -0.495 38.000 38.487 0.013 0.000 1.008 31 N HN 0.327 nan 8.380 nan 0.000 0.424 32 D N -0.293 120.103 120.400 -0.008 0.000 2.144 32 D HA -0.136 4.504 4.640 0.000 0.000 0.199 32 D C 1.771 177.878 176.300 -0.321 0.000 0.984 32 D CA 0.639 54.618 54.000 -0.035 0.000 0.834 32 D CB -0.379 40.547 40.800 0.210 0.000 0.955 32 D HN 0.437 nan 8.370 nan 0.000 0.465 33 Y N 1.104 120.997 120.300 -0.678 0.000 2.133 33 Y HA -0.233 4.317 4.550 0.000 0.000 0.287 33 Y C 2.383 177.697 175.900 -0.977 0.000 1.134 33 Y CA 1.221 58.576 58.100 -1.241 0.000 1.133 33 Y CB 0.082 37.938 38.460 -1.007 0.000 0.987 33 Y HN -0.073 nan 8.280 nan 0.000 0.502 34 T N 0.442 114.707 114.554 -0.481 0.000 2.699 34 T HA -0.277 4.073 4.350 0.000 0.000 0.268 34 T C 1.423 175.974 174.700 -0.247 0.000 1.036 34 T CA 1.733 63.622 62.100 -0.352 0.000 1.147 34 T CB -0.603 68.294 68.868 0.049 0.000 0.862 34 T HN 0.361 nan 8.240 nan 0.000 0.446 35 N N 0.849 119.434 118.700 -0.191 0.000 2.272 35 N HA -0.033 4.707 4.740 0.000 0.000 0.185 35 N C 1.600 177.021 175.510 -0.148 0.000 1.014 35 N CA 0.723 53.694 53.050 -0.131 0.000 0.870 35 N CB -0.508 37.920 38.487 -0.099 0.000 0.975 35 N HN 0.391 nan 8.380 nan 0.000 0.433 36 L N -0.500 120.584 121.223 -0.233 0.000 2.187 36 L HA -0.162 4.178 4.340 0.000 0.000 0.213 36 L C 2.006 178.827 176.870 -0.081 0.000 1.100 36 L CA 0.408 55.153 54.840 -0.159 0.000 0.765 36 L CB -0.461 41.490 42.059 -0.179 0.000 0.904 36 L HN 0.283 nan 8.230 nan 0.000 0.437 37 L N 0.408 121.557 121.223 -0.124 0.000 2.046 37 L HA -0.252 4.088 4.340 0.000 0.000 0.208 37 L C 2.029 178.880 176.870 -0.031 0.000 1.077 37 L CA 1.938 56.738 54.840 -0.067 0.000 0.747 37 L CB -0.573 41.452 42.059 -0.058 0.000 0.896 37 L HN 0.206 nan 8.230 nan 0.000 0.432 38 D N -1.408 118.971 120.400 -0.035 0.000 2.183 38 D HA -0.139 4.501 4.640 0.000 0.000 0.203 38 D C 2.080 178.374 176.300 -0.011 0.000 0.969 38 D CA 1.067 55.056 54.000 -0.019 0.000 0.842 38 D CB 0.078 40.866 40.800 -0.021 0.000 0.957 38 D HN 0.390 nan 8.370 nan 0.000 0.484 39 L N -0.477 120.737 121.223 -0.015 0.000 2.477 39 L HA 0.234 4.574 4.340 0.000 0.000 0.220 39 L C 0.374 177.254 176.870 0.016 0.000 1.106 39 L CA 0.185 55.021 54.840 -0.006 0.000 0.851 39 L CB 0.428 42.475 42.059 -0.021 0.000 0.994 39 L HN -0.049 nan 8.230 nan 0.000 0.462 40 I N 0.739 121.335 120.570 0.043 0.000 2.464 40 I HA 0.192 4.362 4.170 0.000 0.000 0.277 40 I C -1.615 174.559 176.117 0.095 0.000 1.040 40 I CA -1.590 59.768 61.300 0.097 0.000 1.153 40 I CB 1.663 39.791 38.000 0.213 0.000 1.274 40 I HN -0.201 nan 8.210 nan 0.000 0.469 41 P HA -0.172 nan 4.420 nan 0.000 0.219 41 P C 1.505 178.849 177.300 0.075 0.000 1.146 41 P CA 1.188 64.320 63.100 0.055 0.000 0.808 41 P CB 0.123 31.849 31.700 0.043 0.000 0.779 42 S N -2.152 113.628 115.700 0.133 0.000 2.481 42 S HA -0.010 4.460 4.470 0.000 0.000 0.231 42 S C 1.007 175.727 174.600 0.200 0.000 0.996 42 S CA 0.068 58.380 58.200 0.187 0.000 0.942 42 S CB -0.951 62.390 63.200 0.236 0.000 0.768 42 S HN 0.083 nan 8.310 nan 0.000 0.520 43 M N 1.952 121.612 119.600 0.100 0.000 2.188 43 M HA 0.212 4.692 4.480 0.000 0.000 0.354 43 M C 0.381 176.543 176.300 -0.230 0.000 1.342 43 M CA -0.270 54.866 55.300 -0.273 0.000 1.117 43 M CB 0.690 33.173 32.600 -0.194 0.000 1.670 43 M HN -0.047 nan 8.290 nan 0.000 0.466 44 K N 1.887 122.089 120.400 -0.330 0.000 2.242 44 K HA 0.180 4.500 4.320 0.000 0.000 0.200 44 K C 0.297 176.808 176.600 -0.148 0.000 1.050 44 K CA 0.522 56.701 56.287 -0.180 0.000 0.981 44 K CB 0.223 32.634 32.500 -0.149 0.000 0.795 44 K HN 0.791 nan 8.250 nan 0.000 0.477 45 S N -0.984 114.599 115.700 -0.194 0.000 2.588 45 S HA 0.644 5.114 4.470 0.000 0.000 0.269 45 S C -1.490 173.096 174.600 -0.024 0.000 1.157 45 S CA -1.011 57.135 58.200 -0.090 0.000 0.824 45 S CB 1.397 64.544 63.200 -0.088 0.000 1.126 45 S HN 0.070 nan 8.310 nan 0.000 0.464 46 F N 1.604 121.477 119.950 -0.127 0.000 2.607 46 F HA 0.632 5.159 4.527 -0.000 0.000 0.322 46 F C -1.530 174.263 175.800 -0.012 0.000 1.176 46 F CA -0.303 57.640 58.000 -0.095 0.000 0.977 46 F CB 1.435 40.371 39.000 -0.106 0.000 1.242 46 F HN 0.777 nan 8.300 nan 0.000 0.465 47 N N 6.004 124.333 118.700 -0.618 0.000 2.229 47 N HA 0.442 5.182 4.740 0.000 0.000 0.298 47 N C -1.828 173.353 175.510 -0.549 0.000 1.114 47 N CA -0.386 52.368 53.050 -0.493 0.000 0.776 47 N CB 2.763 41.078 38.487 -0.285 0.000 1.501 47 N HN 0.752 nan 8.380 nan 0.000 0.474 48 W N 0.040 121.033 121.300 -0.511 0.000 3.075 48 W HA 0.789 5.449 4.660 0.000 0.000 0.334 48 W C -1.059 175.293 176.519 -0.279 0.000 1.243 48 W CA -0.925 56.167 57.345 -0.422 0.000 1.170 48 W CB 0.881 30.142 29.460 -0.331 0.000 1.452 48 W HN 0.610 nan 8.180 nan 0.000 0.572 49 G N 0.513 109.140 108.800 -0.287 0.000 2.548 49 G HA2 0.578 4.538 3.960 0.000 0.000 0.301 49 G HA3 0.578 4.538 3.960 0.000 0.000 0.301 49 G C -1.446 173.347 174.900 -0.178 0.000 1.349 49 G CA -0.217 44.609 45.100 -0.456 0.000 0.792 49 G HN 0.843 nan 8.290 nan 0.000 0.481 50 T N -1.933 112.486 114.554 -0.225 0.000 2.908 50 T HA 0.550 4.901 4.350 0.000 0.000 0.290 50 T C -0.565 174.052 174.700 -0.138 0.000 1.034 50 T CA -0.432 61.535 62.100 -0.222 0.000 1.010 50 T CB 1.985 70.691 68.868 -0.269 0.000 1.068 50 T HN 0.645 nan 8.240 nan 0.000 0.481 51 D N 0.974 121.319 120.400 -0.091 0.000 2.662 51 D HA -0.072 4.568 4.640 0.000 0.000 0.233 51 D C 0.871 177.144 176.300 -0.046 0.000 1.129 51 D CA 0.131 54.105 54.000 -0.043 0.000 0.851 51 D CB 0.131 40.931 40.800 0.001 0.000 1.152 51 D HN 0.577 nan 8.370 nan 0.000 0.507 52 L N 3.441 124.637 121.223 -0.046 0.000 2.478 52 L HA 0.122 4.462 4.340 0.000 0.000 0.223 52 L C 1.984 178.838 176.870 -0.026 0.000 1.140 52 L CA 0.515 55.329 54.840 -0.044 0.000 0.842 52 L CB -0.433 41.596 42.059 -0.050 0.000 0.953 52 L HN 0.831 nan 8.230 nan 0.000 0.452 53 G N -0.196 108.594 108.800 -0.015 0.000 2.147 53 G HA2 -0.328 3.632 3.960 0.000 0.000 0.244 53 G HA3 -0.328 3.632 3.960 0.000 0.000 0.244 53 G C 0.655 175.551 174.900 -0.007 0.000 1.005 53 G CA 0.541 45.638 45.100 -0.006 0.000 0.713 53 G HN 0.358 nan 8.290 nan 0.000 0.515 54 M N -0.368 119.226 119.600 -0.010 0.000 2.441 54 M HA 0.250 4.730 4.480 0.000 0.000 0.244 54 M C 0.758 177.054 176.300 -0.006 0.000 1.122 54 M CA 0.430 55.724 55.300 -0.010 0.000 1.041 54 M CB 0.305 32.895 32.600 -0.016 0.000 1.438 54 M HN 0.145 nan 8.290 nan 0.000 0.484 55 E N 0.549 120.748 120.200 -0.003 0.000 2.232 55 E HA 0.260 4.610 4.350 0.000 0.000 0.265 55 E C -0.479 176.123 176.600 0.004 0.000 1.001 55 E CA -0.315 56.085 56.400 0.000 0.000 0.870 55 E CB 1.457 31.159 29.700 0.003 0.000 1.175 55 E HN -0.079 nan 8.360 nan 0.000 0.407 56 S N 0.241 115.944 115.700 0.004 0.000 2.573 56 S HA -0.023 4.447 4.470 0.000 0.000 0.297 56 S C 1.186 175.792 174.600 0.010 0.000 1.280 56 S CA 0.419 58.623 58.200 0.006 0.000 1.061 56 S CB 0.428 63.632 63.200 0.006 0.000 0.812 56 S HN 0.568 nan 8.310 nan 0.000 0.500 57 A N 4.112 126.938 122.820 0.010 0.000 2.019 57 A HA -0.096 4.224 4.320 0.000 0.000 0.219 57 A C 2.083 179.677 177.584 0.016 0.000 1.164 57 A CA 1.512 53.557 52.037 0.013 0.000 0.644 57 A CB -0.476 18.531 19.000 0.010 0.000 0.805 57 A HN 0.964 nan 8.150 nan 0.000 0.449 58 E N 0.670 120.879 120.200 0.015 0.000 2.285 58 E HA -0.078 4.272 4.350 0.000 0.000 0.194 58 E C 1.695 178.313 176.600 0.029 0.000 0.997 58 E CA 0.698 57.109 56.400 0.019 0.000 0.845 58 E CB -0.584 29.125 29.700 0.014 0.000 0.782 58 E HN 0.620 nan 8.360 nan 0.000 0.491 59 L N 1.541 122.781 121.223 0.029 0.000 2.201 59 L HA -0.131 4.209 4.340 0.000 0.000 0.212 59 L C 2.167 179.070 176.870 0.056 0.000 1.105 59 L CA 1.719 56.580 54.840 0.034 0.000 0.775 59 L CB -0.688 41.384 42.059 0.022 0.000 0.913 59 L HN 0.279 nan 8.230 nan 0.000 0.440 60 N N -0.894 117.847 118.700 0.068 0.000 2.515 60 N HA -0.128 4.612 4.740 0.000 0.000 0.185 60 N C 0.300 175.926 175.510 0.193 0.000 1.109 60 N CA -0.142 52.979 53.050 0.118 0.000 0.903 60 N CB 0.114 38.663 38.487 0.103 0.000 0.969 60 N HN -0.028 nan 8.380 nan 0.000 0.450 61 R N -0.613 119.957 120.500 0.118 0.000 3.525 61 R HA -0.169 4.171 4.340 0.000 0.000 0.276 61 R C 1.098 177.367 176.300 -0.051 0.000 1.116 61 R CA 0.883 57.037 56.100 0.091 0.000 0.745 61 R CB -2.584 27.836 30.300 0.201 0.000 1.185 61 R HN 0.738 nan 8.270 nan 0.000 0.454 62 G N -1.709 107.057 108.800 -0.056 0.000 2.205 62 G HA2 -0.400 3.560 3.960 0.000 0.000 0.261 62 G HA3 -0.400 3.560 3.960 0.000 0.000 0.261 62 G C 0.043 174.836 174.900 -0.177 0.000 0.980 62 G CA 0.536 45.546 45.100 -0.149 0.000 0.632 62 G HN 0.398 nan 8.290 nan 0.000 0.533 63 Y N 1.472 121.794 120.300 0.037 0.000 2.377 63 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 63 Y C 2.037 177.984 175.900 0.078 0.000 1.108 63 Y CA 0.744 58.878 58.100 0.056 0.000 1.308 63 Y CB 1.256 39.747 38.460 0.051 0.000 1.216 63 Y HN 0.208 nan 8.280 nan 0.000 0.518 64 T N -2.025 112.696 114.554 0.280 0.000 3.000 64 T HA 0.170 4.520 4.350 0.000 0.000 0.248 64 T C 0.212 174.984 174.700 0.120 0.000 1.034 64 T CA 0.227 62.464 62.100 0.228 0.000 1.060 64 T CB 0.035 69.112 68.868 0.350 0.000 0.983 64 T HN 0.558 nan 8.240 nan 0.000 0.482 65 H N 0.624 119.799 119.070 0.175 0.000 2.622 65 H HA 0.742 5.298 4.556 0.000 0.000 0.363 65 H C -1.084 174.206 175.328 -0.063 0.000 1.151 65 H CA -0.919 55.166 56.048 0.062 0.000 1.184 65 H CB 2.207 32.058 29.762 0.148 0.000 1.643 65 H HN 0.405 nan 8.280 nan 0.000 0.531 66 A N 2.884 125.608 122.820 -0.160 0.000 2.393 66 A HA 0.647 4.967 4.320 0.000 0.000 0.306 66 A C -1.585 175.825 177.584 -0.289 0.000 1.050 66 A CA -0.599 51.366 52.037 -0.121 0.000 0.724 66 A CB 0.798 19.766 19.000 -0.053 0.000 1.248 66 A HN 0.502 nan 8.150 nan 0.000 0.424 67 F N 0.941 121.003 119.950 0.186 0.000 2.499 67 F HA 0.432 4.959 4.527 -0.000 0.000 0.333 67 F C 0.254 176.061 175.800 0.011 0.000 1.138 67 F CA -0.158 57.896 58.000 0.090 0.000 0.945 67 F CB 2.276 41.433 39.000 0.262 0.000 1.181 67 F HN 0.567 nan 8.300 nan 0.000 0.435 68 E N 2.141 122.329 120.200 -0.021 0.000 2.145 68 E HA 0.509 4.859 4.350 0.000 0.000 0.270 68 E C -1.049 175.557 176.600 0.010 0.000 0.906 68 E CA -0.681 55.712 56.400 -0.012 0.000 0.761 68 E CB 2.000 31.649 29.700 -0.084 0.000 1.116 68 E HN 0.416 nan 8.360 nan 0.000 0.408 69 S N 1.802 117.578 115.700 0.127 0.000 2.473 69 S HA 0.419 4.889 4.470 0.000 0.000 0.307 69 S C -0.363 174.084 174.600 -0.255 0.000 1.094 69 S CA -0.689 57.509 58.200 -0.003 0.000 1.070 69 S CB 1.760 65.000 63.200 0.066 0.000 1.019 69 S HN 0.330 nan 8.310 nan 0.000 0.480 70 T N 3.554 117.805 114.554 -0.504 0.000 2.824 70 T HA 0.697 5.047 4.350 0.000 0.000 0.280 70 T C -0.869 173.298 174.700 -0.889 0.000 0.995 70 T CA -0.228 61.591 62.100 -0.468 0.000 1.009 70 T CB 0.292 69.008 68.868 -0.254 0.000 0.955 70 T HN 0.383 nan 8.240 nan 0.000 0.452 71 F N 0.171 120.051 119.950 -0.118 0.000 2.640 71 F HA 0.429 4.956 4.527 -0.000 0.000 0.324 71 F C 1.400 177.167 175.800 -0.056 0.000 1.077 71 F CA -1.028 56.913 58.000 -0.097 0.000 0.965 71 F CB 1.601 40.521 39.000 -0.133 0.000 1.351 71 F HN 0.541 nan 8.300 nan 0.000 0.487 72 E N 0.071 120.362 120.200 0.151 0.000 2.474 72 E HA 0.134 4.484 4.350 0.000 0.000 0.194 72 E C -0.298 176.386 176.600 0.141 0.000 1.041 72 E CA 0.339 56.805 56.400 0.110 0.000 0.874 72 E CB 0.481 30.229 29.700 0.080 0.000 0.914 72 E HN 0.548 nan 8.360 nan 0.000 0.498 73 S N -1.293 114.488 115.700 0.135 0.000 2.615 73 S HA 0.276 4.746 4.470 0.000 0.000 0.268 73 S C 0.152 174.752 174.600 0.000 0.000 1.146 73 S CA -0.946 57.324 58.200 0.116 0.000 0.818 73 S CB 1.602 64.865 63.200 0.105 0.000 1.111 73 S HN -0.131 nan 8.310 nan 0.000 0.465 74 K N 1.084 121.470 120.400 -0.023 0.000 2.057 74 K HA -0.099 4.221 4.320 0.000 0.000 0.207 74 K C 2.414 178.962 176.600 -0.088 0.000 1.049 74 K CA 1.860 58.084 56.287 -0.104 0.000 0.931 74 K CB -0.446 32.025 32.500 -0.048 0.000 0.714 74 K HN 0.750 nan 8.250 nan 0.000 0.440 75 S N 0.321 116.005 115.700 -0.027 0.000 2.399 75 S HA -0.106 4.364 4.470 0.000 0.000 0.231 75 S C 2.216 176.789 174.600 -0.045 0.000 1.022 75 S CA 1.165 59.349 58.200 -0.027 0.000 0.983 75 S CB -0.703 62.501 63.200 0.006 0.000 0.803 75 S HN 0.381 nan 8.310 nan 0.000 0.480 76 G N 1.837 110.622 108.800 -0.025 0.000 2.402 76 G HA2 -0.073 3.887 3.960 0.000 0.000 0.216 76 G HA3 -0.073 3.887 3.960 0.000 0.000 0.216 76 G C 1.366 176.124 174.900 -0.237 0.000 1.162 76 G CA 0.914 46.018 45.100 0.007 0.000 0.777 76 G HN 0.481 nan 8.290 nan 0.000 0.539 77 L N 0.469 121.365 121.223 -0.545 0.000 2.017 77 L HA -0.034 4.306 4.340 0.000 0.000 0.208 77 L C 2.726 179.311 176.870 -0.475 0.000 1.073 77 L CA 2.455 56.664 54.840 -1.051 0.000 0.745 77 L CB -0.823 40.763 42.059 -0.788 0.000 0.894 77 L HN 0.279 nan 8.230 nan 0.000 0.432 78 Q N 0.081 119.725 119.800 -0.260 0.000 2.135 78 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 78 Q C 2.252 178.187 176.000 -0.108 0.000 0.981 78 Q CA 2.227 57.942 55.803 -0.146 0.000 0.856 78 Q CB -0.305 28.378 28.738 -0.093 0.000 0.902 78 Q HN 0.701 nan 8.270 nan 0.000 0.425 79 E N -1.535 118.612 120.200 -0.088 0.000 2.077 79 E HA -0.231 4.119 4.350 0.000 0.000 0.193 79 E C 1.776 178.367 176.600 -0.016 0.000 0.989 79 E CA 1.132 57.511 56.400 -0.035 0.000 0.800 79 E CB -0.312 29.389 29.700 0.003 0.000 0.746 79 E HN 0.590 nan 8.360 nan 0.000 0.452 80 Y N 0.927 121.121 120.300 -0.176 0.000 2.145 80 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 80 Y C 1.838 177.645 175.900 -0.155 0.000 1.145 80 Y CA 1.628 59.642 58.100 -0.145 0.000 1.148 80 Y CB -0.175 38.155 38.460 -0.217 0.000 0.981 80 Y HN 0.016 nan 8.280 nan 0.000 0.507 81 L N 0.011 121.137 121.223 -0.162 0.000 2.131 81 L HA -0.197 4.143 4.340 0.000 0.000 0.210 81 L C 1.364 178.129 176.870 -0.175 0.000 1.092 81 L CA 1.430 56.149 54.840 -0.202 0.000 0.759 81 L CB -0.446 41.548 42.059 -0.108 0.000 0.903 81 L HN 0.223 nan 8.230 nan 0.000 0.435 82 D N -0.607 119.716 120.400 -0.129 0.000 2.340 82 D HA 0.006 4.646 4.640 0.000 0.000 0.220 82 D C 1.088 177.330 176.300 -0.098 0.000 1.039 82 D CA 0.230 54.174 54.000 -0.094 0.000 0.866 82 D CB 0.108 40.870 40.800 -0.064 0.000 0.913 82 D HN 0.252 nan 8.370 nan 0.000 0.523 83 S N -0.277 115.342 115.700 -0.134 0.000 2.585 83 S HA 0.427 4.897 4.470 0.000 0.000 0.273 83 S C 1.404 175.944 174.600 -0.102 0.000 1.339 83 S CA -0.239 57.896 58.200 -0.107 0.000 1.028 83 S CB 2.085 65.217 63.200 -0.114 0.000 0.906 83 S HN 0.055 nan 8.310 nan 0.000 0.528 84 A N 2.485 125.265 122.820 -0.066 0.000 1.929 84 A HA 0.249 4.569 4.320 0.000 0.000 0.216 84 A C 2.349 179.901 177.584 -0.053 0.000 1.176 84 A CA 1.368 53.374 52.037 -0.053 0.000 0.628 84 A CB -1.516 17.463 19.000 -0.034 0.000 0.816 84 A HN 1.336 nan 8.150 nan 0.000 0.444 85 A N -0.405 122.380 122.820 -0.057 0.000 1.933 85 A HA -0.027 4.293 4.320 0.000 0.000 0.218 85 A C 2.096 179.642 177.584 -0.063 0.000 1.175 85 A CA 1.694 53.702 52.037 -0.049 0.000 0.628 85 A CB -0.551 18.420 19.000 -0.048 0.000 0.814 85 A HN 0.636 nan 8.150 nan 0.000 0.444 86 L N -0.264 120.871 121.223 -0.146 0.000 2.056 86 L HA -0.016 4.324 4.340 0.000 0.000 0.207 86 L C 2.625 179.453 176.870 -0.070 0.000 1.078 86 L CA 2.146 56.877 54.840 -0.182 0.000 0.749 86 L CB -0.795 40.996 42.059 -0.447 0.000 0.901 86 L HN 0.324 nan 8.230 nan 0.000 0.433 87 A N -0.664 122.105 122.820 -0.084 0.000 1.969 87 A HA -0.029 4.291 4.320 0.000 0.000 0.218 87 A C 2.408 179.972 177.584 -0.034 0.000 1.169 87 A CA 1.554 53.553 52.037 -0.063 0.000 0.635 87 A CB -0.988 17.975 19.000 -0.063 0.000 0.810 87 A HN 0.554 nan 8.150 nan 0.000 0.445 88 A N -1.275 121.541 122.820 -0.007 0.000 1.929 88 A HA 0.051 4.371 4.320 0.000 0.000 0.216 88 A C 2.027 179.643 177.584 0.053 0.000 1.176 88 A CA 1.324 53.370 52.037 0.016 0.000 0.628 88 A CB -0.618 18.395 19.000 0.021 0.000 0.816 88 A HN 0.691 nan 8.150 nan 0.000 0.444 89 F N 0.887 120.788 119.950 -0.082 0.000 2.113 89 F HA 0.018 4.545 4.527 0.000 0.000 0.297 89 F C 2.455 178.208 175.800 -0.078 0.000 1.103 89 F CA 1.394 59.338 58.000 -0.094 0.000 1.248 89 F CB -0.222 38.652 39.000 -0.210 0.000 0.999 89 F HN 0.233 nan 8.300 nan 0.000 0.475 90 A N 0.051 122.717 122.820 -0.257 0.000 1.972 90 A HA -0.243 4.077 4.320 0.000 0.000 0.219 90 A C 2.127 179.565 177.584 -0.242 0.000 1.169 90 A CA 1.746 53.600 52.037 -0.306 0.000 0.635 90 A CB -1.061 17.861 19.000 -0.131 0.000 0.810 90 A HN 0.640 nan 8.150 nan 0.000 0.446 91 E N -0.580 119.528 120.200 -0.154 0.000 2.070 91 E HA -0.173 4.177 4.350 0.000 0.000 0.197 91 E C 1.941 178.471 176.600 -0.116 0.000 1.004 91 E CA 1.438 57.776 56.400 -0.105 0.000 0.805 91 E CB -0.376 29.292 29.700 -0.053 0.000 0.744 91 E HN 0.520 nan 8.360 nan 0.000 0.451 92 G N -0.596 108.135 108.800 -0.115 0.000 2.459 92 G HA2 -0.166 3.794 3.960 0.000 0.000 0.213 92 G HA3 -0.166 3.794 3.960 0.000 0.000 0.213 92 G C 1.304 175.958 174.900 -0.411 0.000 1.155 92 G CA 0.125 45.185 45.100 -0.066 0.000 0.811 92 G HN 0.344 nan 8.290 nan 0.000 0.534 93 F N 1.051 120.461 119.950 -0.900 0.000 2.128 93 F HA 0.129 4.656 4.527 0.000 0.000 0.295 93 F C 2.441 177.850 175.800 -0.650 0.000 1.100 93 F CA 0.815 58.109 58.000 -1.178 0.000 1.260 93 F CB 0.063 38.119 39.000 -1.574 0.000 1.009 93 F HN -0.024 nan 8.300 nan 0.000 0.476 94 L N 0.461 121.398 121.223 -0.476 0.000 2.079 94 L HA -0.159 4.181 4.340 0.000 0.000 0.210 94 L C -0.750 175.913 176.870 -0.345 0.000 1.081 94 L CA 1.058 55.658 54.840 -0.400 0.000 0.752 94 L CB -2.114 39.809 42.059 -0.226 0.000 0.896 94 L HN 0.132 nan 8.230 nan 0.000 0.433 95 P HA -0.122 nan 4.420 nan 0.000 0.228 95 P C 1.423 178.607 177.300 -0.194 0.000 1.151 95 P CA 1.251 64.235 63.100 -0.193 0.000 0.770 95 P CB -0.206 31.413 31.700 -0.135 0.000 0.786 96 T N -4.254 110.125 114.554 -0.291 0.000 3.100 96 T HA 0.114 4.464 4.350 0.000 0.000 0.253 96 T C 0.607 175.212 174.700 -0.160 0.000 1.118 96 T CA 0.112 62.108 62.100 -0.174 0.000 1.058 96 T CB -0.581 68.203 68.868 -0.140 0.000 0.953 96 T HN -0.035 nan 8.240 nan 0.000 0.515 97 L N 2.574 123.608 121.223 -0.316 0.000 2.292 97 L HA 0.414 4.754 4.340 0.000 0.000 0.284 97 L C 1.488 178.233 176.870 -0.208 0.000 1.065 97 L CA -0.633 53.994 54.840 -0.356 0.000 0.806 97 L CB 1.532 43.324 42.059 -0.446 0.000 1.175 97 L HN 0.236 nan 8.230 nan 0.000 0.431 98 S N 1.379 116.974 115.700 -0.176 0.000 2.470 98 S HA 0.097 4.567 4.470 0.000 0.000 0.222 98 S C 0.517 175.035 174.600 -0.137 0.000 1.024 98 S CA -0.130 57.995 58.200 -0.126 0.000 0.931 98 S CB 0.213 63.356 63.200 -0.094 0.000 0.791 98 S HN 0.727 nan 8.310 nan 0.000 0.513 99 Q N 0.173 119.875 119.800 -0.164 0.000 2.389 99 Q HA 0.673 5.013 4.340 0.000 0.000 0.277 99 Q C -1.198 174.827 176.000 0.041 0.000 1.082 99 Q CA -0.729 55.006 55.803 -0.114 0.000 0.810 99 Q CB 2.556 31.065 28.738 -0.382 0.000 1.374 99 Q HN 0.336 nan 8.270 nan 0.000 0.422 100 R N 1.943 122.549 120.500 0.176 0.000 2.515 100 R HA 0.505 4.845 4.340 0.000 0.000 0.278 100 R C -2.228 174.182 176.300 0.184 0.000 1.107 100 R CA -0.635 55.569 56.100 0.174 0.000 0.945 100 R CB 1.249 31.570 30.300 0.034 0.000 1.219 100 R HN 0.509 nan 8.270 nan 0.000 0.434 101 L N 4.992 126.273 121.223 0.096 0.000 2.436 101 L HA 0.656 4.996 4.340 0.000 0.000 0.268 101 L C -1.882 174.975 176.870 -0.022 0.000 0.974 101 L CA -0.757 54.071 54.840 -0.020 0.000 0.826 101 L CB 2.187 44.088 42.059 -0.263 0.000 1.291 101 L HN 0.493 nan 8.230 nan 0.000 0.406 102 V N 6.425 126.345 119.914 0.010 0.000 2.531 102 V HA 0.603 4.723 4.120 0.000 0.000 0.301 102 V C -0.424 175.690 176.094 0.033 0.000 1.034 102 V CA -0.516 61.792 62.300 0.014 0.000 0.865 102 V CB 1.998 33.863 31.823 0.070 0.000 0.995 102 V HN 0.765 nan 8.190 nan 0.000 0.424 103 I N 3.341 123.942 120.570 0.052 0.000 2.569 103 I HA 0.573 4.743 4.170 0.000 0.000 0.290 103 I C -1.439 174.825 176.117 0.246 0.000 1.088 103 I CA -0.275 61.106 61.300 0.135 0.000 1.047 103 I CB 2.058 40.114 38.000 0.094 0.000 1.237 103 I HN 0.571 nan 8.210 nan 0.000 0.421 104 D N 7.606 128.140 120.400 0.223 0.000 2.248 104 D HA 0.520 5.160 4.640 0.000 0.000 0.246 104 D C -1.517 174.898 176.300 0.191 0.000 1.027 104 D CA 0.242 54.318 54.000 0.127 0.000 0.853 104 D CB 1.820 42.647 40.800 0.045 0.000 1.243 104 D HN 0.483 nan 8.370 nan 0.000 0.462 105 Y N -1.817 118.420 120.300 -0.105 0.000 2.592 105 Y HA 0.489 5.039 4.550 0.000 0.000 0.334 105 Y C -0.970 174.778 175.900 -0.253 0.000 1.136 105 Y CA -1.560 56.448 58.100 -0.154 0.000 1.042 105 Y CB 0.488 38.913 38.460 -0.059 0.000 1.325 105 Y HN 0.095 nan 8.280 nan 0.000 0.457 106 F N 2.211 122.054 119.950 -0.179 0.000 2.506 106 F HA 0.245 4.772 4.527 0.000 0.000 0.351 106 F C 0.527 176.135 175.800 -0.320 0.000 1.136 106 F CA -0.192 57.571 58.000 -0.395 0.000 1.298 106 F CB 0.625 39.121 39.000 -0.840 0.000 1.145 106 F HN 0.375 nan 8.300 nan 0.000 0.593 107 L N 5.019 126.255 121.223 0.021 0.000 2.375 107 L HA 0.161 4.501 4.340 0.000 0.000 0.276 107 L C -0.506 176.426 176.870 0.103 0.000 1.162 107 L CA -0.423 54.463 54.840 0.077 0.000 0.991 107 L CB -0.820 41.276 42.059 0.062 0.000 1.315 107 L HN 0.525 nan 8.230 nan 0.000 0.431 108 Y N 0.000 120.408 120.300 0.181 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.161 58.100 0.101 0.000 1.940 108 Y CB 0.000 38.514 38.460 0.090 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758