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 1xk4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MLTELEKALN SIIDVYHKYS LIKGNFHAVY RDDLKKLLET ESPQYIRKKG DATA SEQUENCE ADVWFKELDI NTDGAVNFQE FLILVIKMGV AAHKKSHEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 L N 2.930 124.154 121.223 0.001 0.000 2.426 2 L HA 0.379 4.719 4.340 -0.000 0.000 0.271 2 L C 1.202 178.074 176.870 0.004 0.000 1.169 2 L CA 0.766 55.607 54.840 0.003 0.000 0.836 2 L CB 1.102 43.162 42.059 0.003 0.000 1.112 2 L HN 0.742 nan 8.230 nan 0.000 0.465 3 T N -0.894 113.663 114.554 0.005 0.000 2.754 3 T HA 0.172 4.522 4.350 -0.000 0.000 0.286 3 T C 1.008 175.713 174.700 0.008 0.000 0.997 3 T CA -0.635 61.468 62.100 0.006 0.000 0.982 3 T CB 0.736 69.607 68.868 0.006 0.000 1.027 3 T HN 0.533 nan 8.240 nan 0.000 0.529 4 E N -0.112 120.093 120.200 0.009 0.000 2.106 4 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 4 E C 1.954 178.562 176.600 0.015 0.000 0.984 4 E CA 0.533 56.940 56.400 0.012 0.000 0.806 4 E CB -0.380 29.327 29.700 0.012 0.000 0.750 4 E HN 0.616 nan 8.360 nan 0.000 0.458 5 L N 0.971 122.202 121.223 0.013 0.000 2.017 5 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 5 L C 2.138 179.019 176.870 0.018 0.000 1.073 5 L CA 1.568 56.417 54.840 0.015 0.000 0.745 5 L CB -0.149 41.917 42.059 0.011 0.000 0.894 5 L HN 0.131 nan 8.230 nan 0.000 0.432 6 E N -0.212 119.997 120.200 0.015 0.000 2.077 6 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 6 E C 2.127 178.739 176.600 0.021 0.000 0.989 6 E CA 1.321 57.732 56.400 0.017 0.000 0.800 6 E CB 0.026 29.733 29.700 0.012 0.000 0.746 6 E HN 0.458 nan 8.360 nan 0.000 0.452 7 K N 0.499 120.909 120.400 0.018 0.000 2.097 7 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 7 K C 2.130 178.748 176.600 0.029 0.000 1.049 7 K CA 1.047 57.345 56.287 0.019 0.000 0.933 7 K CB -0.100 32.409 32.500 0.014 0.000 0.717 7 K HN 0.060 nan 8.250 nan 0.000 0.442 8 A N 1.433 124.272 122.820 0.032 0.000 1.902 8 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 8 A C 2.100 179.719 177.584 0.058 0.000 1.181 8 A CA 1.210 53.272 52.037 0.042 0.000 0.623 8 A CB -0.634 18.387 19.000 0.036 0.000 0.818 8 A HN 0.144 nan 8.150 nan 0.000 0.443 9 L N -0.385 120.870 121.223 0.054 0.000 2.012 9 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 9 L C 2.259 179.186 176.870 0.094 0.000 1.073 9 L CA 1.512 56.396 54.840 0.073 0.000 0.748 9 L CB -0.801 41.292 42.059 0.057 0.000 0.891 9 L HN 0.352 nan 8.230 nan 0.000 0.431 10 N N -0.564 118.173 118.700 0.062 0.000 2.289 10 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 10 N C 2.070 177.614 175.510 0.057 0.000 1.016 10 N CA 1.429 54.507 53.050 0.046 0.000 0.872 10 N CB -0.182 38.315 38.487 0.015 0.000 0.973 10 N HN 0.182 nan 8.380 nan 0.000 0.433 11 S N 0.254 115.995 115.700 0.069 0.000 2.406 11 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 11 S C 1.924 176.607 174.600 0.139 0.000 1.020 11 S CA 0.235 58.482 58.200 0.078 0.000 0.965 11 S CB -0.102 63.137 63.200 0.066 0.000 0.798 11 S HN 0.211 nan 8.310 nan 0.000 0.488 12 I N 1.280 121.959 120.570 0.181 0.000 2.208 12 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 12 I C 2.086 178.464 176.117 0.435 0.000 1.097 12 I CA 1.268 62.750 61.300 0.304 0.000 1.363 12 I CB -0.358 37.803 38.000 0.268 0.000 1.051 12 I HN 0.351 nan 8.210 nan 0.000 0.413 13 I N 0.622 121.385 120.570 0.321 0.000 2.179 13 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 13 I C 2.277 178.469 176.117 0.125 0.000 1.088 13 I CA 1.813 63.220 61.300 0.178 0.000 1.357 13 I CB -0.520 37.443 38.000 -0.062 0.000 1.051 13 I HN 0.259 nan 8.210 nan 0.000 0.409 14 D N 0.762 121.209 120.400 0.078 0.000 2.133 14 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 14 D C 2.148 178.518 176.300 0.117 0.000 0.997 14 D CA 1.291 55.325 54.000 0.058 0.000 0.840 14 D CB 0.084 40.896 40.800 0.019 0.000 0.947 14 D HN 0.071 nan 8.370 nan 0.000 0.452 15 V N -0.106 119.907 119.914 0.165 0.000 2.287 15 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 15 V C 2.102 178.279 176.094 0.138 0.000 1.053 15 V CA 2.009 64.421 62.300 0.188 0.000 1.027 15 V CB -0.895 31.096 31.823 0.279 0.000 0.646 15 V HN 0.352 nan 8.190 nan 0.000 0.447 16 Y N 0.839 121.094 120.300 -0.074 0.000 2.128 16 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 16 Y C 2.666 178.512 175.900 -0.091 0.000 1.154 16 Y CA 2.345 60.252 58.100 -0.321 0.000 1.149 16 Y CB -0.621 37.654 38.460 -0.307 0.000 0.976 16 Y HN 0.497 nan 8.280 nan 0.000 0.505 17 H N 0.212 119.194 119.070 -0.147 0.000 2.387 17 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 17 H C 2.124 177.263 175.328 -0.316 0.000 1.099 17 H CA 2.220 58.130 56.048 -0.231 0.000 1.315 17 H CB -0.088 29.590 29.762 -0.140 0.000 1.380 17 H HN 0.286 nan 8.280 nan 0.000 0.513 18 K N -0.787 119.450 120.400 -0.271 0.000 2.103 18 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 18 K C 1.462 177.654 176.600 -0.679 0.000 1.048 18 K CA 1.757 57.757 56.287 -0.477 0.000 0.930 18 K CB -0.073 32.112 32.500 -0.525 0.000 0.716 18 K HN 0.432 nan 8.250 nan 0.000 0.444 19 Y N -0.290 119.797 120.300 -0.355 0.000 2.479 19 Y HA -0.052 4.498 4.550 -0.000 0.000 0.283 19 Y C 2.624 178.292 175.900 -0.387 0.000 1.109 19 Y CA 0.765 58.670 58.100 -0.325 0.000 1.239 19 Y CB -0.040 38.239 38.460 -0.301 0.000 1.108 19 Y HN 0.066 nan 8.280 nan 0.000 0.548 20 S N -0.144 115.265 115.700 -0.486 0.000 2.447 20 S HA -0.115 4.355 4.470 -0.000 0.000 0.233 20 S C 1.638 176.096 174.600 -0.237 0.000 1.006 20 S CA 0.864 58.801 58.200 -0.438 0.000 0.957 20 S CB -0.684 62.112 63.200 -0.673 0.000 0.773 20 S HN 0.473 nan 8.310 nan 0.000 0.507 21 L N 0.508 121.472 121.223 -0.431 0.000 2.554 21 L HA 0.264 4.604 4.340 -0.000 0.000 0.226 21 L C 2.033 178.707 176.870 -0.327 0.000 1.137 21 L CA 0.183 54.655 54.840 -0.613 0.000 0.863 21 L CB -0.362 41.185 42.059 -0.852 0.000 0.985 21 L HN 0.327 nan 8.230 nan 0.000 0.451 22 I N 0.180 120.662 120.570 -0.146 0.000 2.179 22 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 22 I C 1.050 177.223 176.117 0.093 0.000 1.088 22 I CA 1.428 62.703 61.300 -0.042 0.000 1.357 22 I CB -0.066 37.937 38.000 0.005 0.000 1.051 22 I HN 0.302 nan 8.210 nan 0.000 0.409 23 K N -0.730 119.806 120.400 0.227 0.000 2.615 23 K HA 0.530 4.850 4.320 -0.000 0.000 0.291 23 K C 0.112 176.922 176.600 0.351 0.000 1.017 23 K CA -0.317 56.124 56.287 0.256 0.000 0.882 23 K CB 1.156 33.733 32.500 0.128 0.000 1.522 23 K HN 0.088 nan 8.250 nan 0.000 0.412 24 G N 1.474 110.372 108.800 0.163 0.000 2.582 24 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.288 24 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.288 24 G C -0.563 174.370 174.900 0.054 0.000 1.247 24 G CA 0.372 45.545 45.100 0.122 0.000 0.972 24 G HN 0.925 nan 8.290 nan 0.000 0.557 25 N N 0.996 119.822 118.700 0.210 0.000 2.483 25 N HA 0.223 4.963 4.740 -0.000 0.000 0.264 25 N C 0.920 176.531 175.510 0.169 0.000 1.197 25 N CA -0.169 52.933 53.050 0.087 0.000 0.927 25 N CB 0.123 38.729 38.487 0.198 0.000 1.065 25 N HN 0.279 nan 8.380 nan 0.000 0.461 26 F N 1.928 121.901 119.950 0.038 0.000 2.811 26 F HA 0.077 4.604 4.527 -0.000 0.000 0.301 26 F C 1.339 176.974 175.800 -0.275 0.000 1.151 26 F CA 0.173 58.083 58.000 -0.149 0.000 1.412 26 F CB -0.273 38.600 39.000 -0.212 0.000 1.113 26 F HN 0.585 nan 8.300 nan 0.000 0.579 27 H N -1.005 118.195 119.070 0.216 0.000 2.487 27 H HA 0.657 5.213 4.556 -0.000 0.000 0.290 27 H C 0.235 175.684 175.328 0.201 0.000 1.081 27 H CA 0.134 56.318 56.048 0.227 0.000 1.116 27 H CB 0.234 30.101 29.762 0.174 0.000 1.560 27 H HN 0.066 nan 8.280 nan 0.000 0.548 28 A N 0.975 123.876 122.820 0.134 0.000 2.449 28 A HA 0.544 4.864 4.320 -0.000 0.000 0.302 28 A C -0.872 176.513 177.584 -0.332 0.000 1.048 28 A CA -0.530 51.454 52.037 -0.090 0.000 0.708 28 A CB 2.040 20.860 19.000 -0.300 0.000 1.274 28 A HN 0.077 nan 8.150 nan 0.000 0.410 29 V N 2.856 122.616 119.914 -0.256 0.000 2.409 29 V HA 0.443 4.563 4.120 -0.000 0.000 0.291 29 V C -0.879 175.148 176.094 -0.111 0.000 1.020 29 V CA -0.227 61.967 62.300 -0.176 0.000 0.848 29 V CB 0.807 32.622 31.823 -0.013 0.000 0.990 29 V HN 0.840 nan 8.190 nan 0.000 0.430 30 Y N 2.792 123.214 120.300 0.203 0.000 2.534 30 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 30 Y C 1.653 177.548 175.900 -0.007 0.000 1.279 30 Y CA -0.659 57.542 58.100 0.168 0.000 1.436 30 Y CB 0.423 38.918 38.460 0.057 0.000 1.573 30 Y HN 0.419 nan 8.280 nan 0.000 0.567 31 R N 0.163 120.514 120.500 -0.249 0.000 2.073 31 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 31 R C 1.405 177.614 176.300 -0.152 0.000 1.134 31 R CA 2.204 57.946 56.100 -0.597 0.000 0.952 31 R CB -0.341 29.577 30.300 -0.636 0.000 0.850 31 R HN 0.856 nan 8.270 nan 0.000 0.433 32 D N -0.149 120.220 120.400 -0.053 0.000 2.183 32 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 32 D C 1.131 177.460 176.300 0.048 0.000 0.969 32 D CA 1.130 55.131 54.000 0.001 0.000 0.842 32 D CB 0.055 40.859 40.800 0.008 0.000 0.957 32 D HN 0.179 nan 8.370 nan 0.000 0.484 33 D N -0.059 120.398 120.400 0.095 0.000 2.117 33 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 33 D C 2.052 178.370 176.300 0.030 0.000 0.987 33 D CA 0.457 54.529 54.000 0.119 0.000 0.829 33 D CB -0.349 40.541 40.800 0.149 0.000 0.961 33 D HN 0.246 nan 8.370 nan 0.000 0.460 34 L N 1.218 122.482 121.223 0.070 0.000 2.046 34 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 34 L C 2.133 178.995 176.870 -0.015 0.000 1.077 34 L CA 1.694 56.565 54.840 0.052 0.000 0.747 34 L CB -0.344 41.888 42.059 0.289 0.000 0.896 34 L HN -0.138 nan 8.230 nan 0.000 0.432 35 K N -0.401 120.013 120.400 0.023 0.000 2.044 35 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 35 K C 2.162 178.745 176.600 -0.028 0.000 1.049 35 K CA 1.966 58.260 56.287 0.012 0.000 0.927 35 K CB -0.092 32.421 32.500 0.021 0.000 0.713 35 K HN 0.304 nan 8.250 nan 0.000 0.443 36 K N 0.603 120.989 120.400 -0.023 0.000 2.097 36 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 36 K C 2.212 178.720 176.600 -0.154 0.000 1.049 36 K CA 1.323 57.613 56.287 0.005 0.000 0.933 36 K CB -0.184 32.405 32.500 0.148 0.000 0.717 36 K HN 0.222 nan 8.250 nan 0.000 0.442 37 L N 1.219 122.130 121.223 -0.520 0.000 2.017 37 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 37 L C 2.102 178.756 176.870 -0.361 0.000 1.073 37 L CA 1.253 55.541 54.840 -0.919 0.000 0.745 37 L CB -0.133 41.321 42.059 -1.009 0.000 0.894 37 L HN 0.161 nan 8.230 nan 0.000 0.432 38 L N -0.362 120.721 121.223 -0.234 0.000 2.046 38 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 38 L C 2.546 179.352 176.870 -0.107 0.000 1.077 38 L CA 1.524 56.261 54.840 -0.171 0.000 0.747 38 L CB -0.587 41.396 42.059 -0.127 0.000 0.896 38 L HN 0.307 nan 8.230 nan 0.000 0.432 39 E N -0.660 119.500 120.200 -0.067 0.000 2.118 39 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 39 E C 1.995 178.584 176.600 -0.018 0.000 0.992 39 E CA 1.821 58.206 56.400 -0.027 0.000 0.804 39 E CB -0.041 29.658 29.700 -0.001 0.000 0.741 39 E HN 0.480 nan 8.360 nan 0.000 0.458 40 T N 0.259 114.806 114.554 -0.012 0.000 3.031 40 T HA 0.016 4.366 4.350 -0.000 0.000 0.254 40 T C 1.357 176.071 174.700 0.024 0.000 1.060 40 T CA 0.528 62.650 62.100 0.037 0.000 1.135 40 T CB 0.215 69.164 68.868 0.136 0.000 0.896 40 T HN 0.021 nan 8.240 nan 0.000 0.472 41 E N 1.422 121.612 120.200 -0.016 0.000 2.473 41 E HA 0.170 4.520 4.350 -0.000 0.000 0.204 41 E C 0.811 177.379 176.600 -0.053 0.000 0.994 41 E CA 0.092 56.490 56.400 -0.004 0.000 0.945 41 E CB 0.581 30.290 29.700 0.015 0.000 0.990 41 E HN 0.479 nan 8.360 nan 0.000 0.493 42 S N 1.352 116.992 115.700 -0.100 0.000 2.568 42 S HA 0.622 5.092 4.470 -0.000 0.000 0.302 42 S C -2.753 171.739 174.600 -0.180 0.000 1.082 42 S CA -1.592 56.512 58.200 -0.160 0.000 1.009 42 S CB 2.578 65.647 63.200 -0.218 0.000 1.069 42 S HN -0.262 nan 8.310 nan 0.000 0.500 43 P HA 0.229 nan 4.420 nan 0.000 0.274 43 P C 0.317 177.424 177.300 -0.321 0.000 1.246 43 P CA -0.198 62.687 63.100 -0.359 0.000 0.795 43 P CB 0.622 31.896 31.700 -0.709 0.000 1.006 44 Q N 1.435 121.140 119.800 -0.159 0.000 2.181 44 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 44 Q C 1.866 177.873 176.000 0.013 0.000 0.980 44 Q CA 2.003 57.783 55.803 -0.037 0.000 0.862 44 Q CB -1.208 27.551 28.738 0.035 0.000 0.905 44 Q HN 0.613 nan 8.270 nan 0.000 0.429 45 Y N -2.376 117.962 120.300 0.063 0.000 2.509 45 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 45 Y C 1.409 177.384 175.900 0.125 0.000 1.133 45 Y CA 0.310 58.455 58.100 0.075 0.000 1.283 45 Y CB -0.218 38.276 38.460 0.057 0.000 1.001 45 Y HN 0.051 nan 8.280 nan 0.000 0.555 46 I N 0.850 121.348 120.570 -0.120 0.000 2.385 46 I HA -0.049 4.121 4.170 -0.000 0.000 0.244 46 I C 2.405 178.671 176.117 0.249 0.000 1.089 46 I CA 0.751 62.120 61.300 0.115 0.000 1.410 46 I CB -1.034 36.890 38.000 -0.126 0.000 1.117 46 I HN 0.208 nan 8.210 nan 0.000 0.429 47 R N 1.541 122.081 120.500 0.067 0.000 2.117 47 R HA -0.213 4.127 4.340 -0.000 0.000 0.243 47 R C 2.123 178.523 176.300 0.167 0.000 1.143 47 R CA 1.725 57.888 56.100 0.105 0.000 0.968 47 R CB -0.369 29.945 30.300 0.024 0.000 0.863 47 R HN 0.493 nan 8.270 nan 0.000 0.444 48 K N 0.990 121.474 120.400 0.140 0.000 2.360 48 K HA -0.172 4.148 4.320 -0.000 0.000 0.201 48 K C 1.846 178.506 176.600 0.101 0.000 1.046 48 K CA 1.574 57.927 56.287 0.110 0.000 0.945 48 K CB -0.067 32.492 32.500 0.098 0.000 0.750 48 K HN -0.003 nan 8.250 nan 0.000 0.464 49 K N 1.107 121.588 120.400 0.135 0.000 2.147 49 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 49 K C 0.245 176.855 176.600 0.018 0.000 1.049 49 K CA 1.120 57.407 56.287 -0.000 0.000 0.936 49 K CB -0.192 32.168 32.500 -0.233 0.000 0.722 49 K HN 0.447 nan 8.250 nan 0.000 0.446 50 G N -1.701 107.185 108.800 0.143 0.000 2.784 50 G HA2 0.013 3.973 3.960 -0.000 0.000 0.686 50 G HA3 0.013 3.973 3.960 -0.000 0.000 0.686 50 G C 0.270 175.305 174.900 0.226 0.000 1.156 50 G CA -0.332 44.848 45.100 0.134 0.000 0.757 50 G HN 0.284 nan 8.290 nan 0.000 0.642 51 A N 0.861 123.802 122.820 0.202 0.000 1.930 51 A HA 0.090 4.410 4.320 -0.000 0.000 0.217 51 A C 2.023 179.762 177.584 0.258 0.000 1.175 51 A CA 2.401 54.584 52.037 0.243 0.000 0.627 51 A CB -0.257 18.829 19.000 0.144 0.000 0.815 51 A HN 0.724 nan 8.150 nan 0.000 0.443 52 D N -0.113 120.388 120.400 0.169 0.000 2.117 52 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 52 D C 2.075 178.488 176.300 0.188 0.000 0.982 52 D CA 1.393 55.492 54.000 0.166 0.000 0.828 52 D CB -0.431 40.421 40.800 0.088 0.000 0.967 52 D HN 0.226 nan 8.370 nan 0.000 0.464 53 V N -0.051 119.930 119.914 0.111 0.000 2.343 53 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 53 V C 2.164 178.270 176.094 0.020 0.000 1.051 53 V CA 1.338 63.648 62.300 0.016 0.000 1.036 53 V CB -0.649 31.118 31.823 -0.094 0.000 0.654 53 V HN 0.262 nan 8.190 nan 0.000 0.451 54 W N -0.934 120.417 121.300 0.085 0.000 2.355 54 W HA -0.192 4.468 4.660 -0.000 0.000 0.309 54 W C 2.390 178.962 176.519 0.088 0.000 1.206 54 W CA 1.403 58.791 57.345 0.071 0.000 1.284 54 W CB -0.496 29.006 29.460 0.070 0.000 1.145 54 W HN 0.212 nan 8.180 nan 0.000 0.502 55 F N 1.419 121.532 119.950 0.271 0.000 2.126 55 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 55 F C 2.488 178.369 175.800 0.135 0.000 1.096 55 F CA 2.233 60.343 58.000 0.183 0.000 1.255 55 F CB -0.528 38.555 39.000 0.139 0.000 0.997 55 F HN -0.263 nan 8.300 nan 0.000 0.479 56 K N 0.254 120.790 120.400 0.227 0.000 2.097 56 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 56 K C 2.187 178.800 176.600 0.021 0.000 1.049 56 K CA 1.751 58.106 56.287 0.114 0.000 0.933 56 K CB -0.328 32.236 32.500 0.107 0.000 0.717 56 K HN 0.420 nan 8.250 nan 0.000 0.442 57 E N 0.338 120.554 120.200 0.026 0.000 2.106 57 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 57 E C 1.884 178.495 176.600 0.017 0.000 0.984 57 E CA 0.859 57.262 56.400 0.005 0.000 0.806 57 E CB 0.102 29.780 29.700 -0.036 0.000 0.750 57 E HN 0.334 nan 8.360 nan 0.000 0.458 58 L N 0.330 121.558 121.223 0.008 0.000 2.249 58 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 58 L C 1.071 177.849 176.870 -0.153 0.000 1.090 58 L CA 0.109 54.923 54.840 -0.044 0.000 0.802 58 L CB 0.121 42.161 42.059 -0.032 0.000 0.947 58 L HN 0.025 nan 8.230 nan 0.000 0.453 59 D N 0.941 121.176 120.400 -0.274 0.000 2.545 59 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 59 D C 1.319 177.562 176.300 -0.094 0.000 1.150 59 D CA 0.094 53.946 54.000 -0.247 0.000 1.046 59 D CB 0.333 40.913 40.800 -0.367 0.000 1.098 59 D HN -0.019 nan 8.370 nan 0.000 0.502 60 I N 2.357 122.888 120.570 -0.065 0.000 2.226 60 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 60 I C 1.778 177.887 176.117 -0.014 0.000 1.100 60 I CA 0.897 62.178 61.300 -0.033 0.000 1.374 60 I CB -0.904 37.078 38.000 -0.030 0.000 1.057 60 I HN 0.444 nan 8.210 nan 0.000 0.413 61 N N 0.849 119.544 118.700 -0.008 0.000 2.322 61 N HA -0.104 4.636 4.740 -0.000 0.000 0.194 61 N C 0.519 176.044 175.510 0.025 0.000 1.126 61 N CA 0.995 54.051 53.050 0.010 0.000 0.845 61 N CB -0.885 37.611 38.487 0.015 0.000 0.976 61 N HN 0.437 nan 8.380 nan 0.000 0.475 62 T N -1.839 112.731 114.554 0.026 0.000 3.795 62 T HA -0.244 4.106 4.350 -0.000 0.000 0.370 62 T C 0.043 174.792 174.700 0.082 0.000 0.761 62 T CA 1.145 63.279 62.100 0.056 0.000 1.923 62 T CB -2.355 66.544 68.868 0.052 0.000 1.795 62 T HN 0.587 nan 8.240 nan 0.000 0.762 63 D N -0.182 120.274 120.400 0.092 0.000 2.369 63 D HA 0.340 4.980 4.640 -0.000 0.000 0.211 63 D C 1.654 178.066 176.300 0.186 0.000 1.077 63 D CA 0.470 54.540 54.000 0.117 0.000 0.842 63 D CB -0.286 40.571 40.800 0.095 0.000 0.947 63 D HN 1.551 nan 8.370 nan 0.000 0.509 64 G N -0.420 108.531 108.800 0.251 0.000 2.132 64 G HA2 0.083 4.043 3.960 -0.000 0.000 0.234 64 G HA3 0.083 4.043 3.960 -0.000 0.000 0.234 64 G C 0.235 175.488 174.900 0.589 0.000 0.989 64 G CA 0.090 45.438 45.100 0.414 0.000 0.676 64 G HN 0.946 nan 8.290 nan 0.000 0.522 65 A N -1.246 121.812 122.820 0.396 0.000 2.587 65 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 65 A C -0.682 176.921 177.584 0.031 0.000 1.087 65 A CA -0.237 51.952 52.037 0.254 0.000 0.692 65 A CB 2.073 21.096 19.000 0.039 0.000 1.291 65 A HN 1.248 nan 8.150 nan 0.000 0.407 66 V N 3.338 123.261 119.914 0.014 0.000 2.347 66 V HA 0.320 4.439 4.120 -0.000 0.000 0.280 66 V C 0.008 176.191 176.094 0.148 0.000 1.021 66 V CA -0.659 61.637 62.300 -0.006 0.000 0.847 66 V CB 0.899 32.734 31.823 0.020 0.000 0.990 66 V HN 1.035 nan 8.190 nan 0.000 0.444 67 N N 3.614 122.375 118.700 0.100 0.000 2.448 67 N HA 0.205 4.945 4.740 -0.000 0.000 0.274 67 N C 0.749 176.237 175.510 -0.035 0.000 1.239 67 N CA -0.681 52.453 53.050 0.140 0.000 0.982 67 N CB 0.412 38.963 38.487 0.107 0.000 1.199 67 N HN 0.332 nan 8.380 nan 0.000 0.576 68 F N 0.242 119.969 119.950 -0.372 0.000 2.171 68 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 68 F C 2.364 178.035 175.800 -0.214 0.000 1.090 68 F CA 1.987 59.590 58.000 -0.661 0.000 1.293 68 F CB -0.356 38.358 39.000 -0.476 0.000 1.013 68 F HN 0.745 nan 8.300 nan 0.000 0.486 69 Q N -0.316 119.384 119.800 -0.168 0.000 2.172 69 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 69 Q C 1.753 177.632 176.000 -0.202 0.000 0.964 69 Q CA 1.722 57.397 55.803 -0.213 0.000 0.855 69 Q CB -0.834 27.860 28.738 -0.073 0.000 0.918 69 Q HN 0.515 nan 8.270 nan 0.000 0.444 70 E N 0.504 120.630 120.200 -0.124 0.000 2.106 70 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 70 E C 1.656 178.201 176.600 -0.092 0.000 0.984 70 E CA 1.015 57.360 56.400 -0.090 0.000 0.806 70 E CB -0.217 29.449 29.700 -0.056 0.000 0.750 70 E HN 0.363 nan 8.360 nan 0.000 0.458 71 F N 1.547 121.334 119.950 -0.271 0.000 2.202 71 F HA -0.158 4.369 4.527 -0.000 0.000 0.301 71 F C 1.754 177.364 175.800 -0.316 0.000 1.082 71 F CA 1.150 58.997 58.000 -0.254 0.000 1.313 71 F CB -0.087 38.748 39.000 -0.274 0.000 1.024 71 F HN -0.076 nan 8.300 nan 0.000 0.495 72 L N -0.173 120.711 121.223 -0.566 0.000 2.275 72 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 72 L C 2.389 179.020 176.870 -0.398 0.000 1.119 72 L CA 0.848 55.334 54.840 -0.591 0.000 0.790 72 L CB -0.584 41.169 42.059 -0.510 0.000 0.919 72 L HN 0.217 nan 8.230 nan 0.000 0.443 73 I N -0.516 119.887 120.570 -0.279 0.000 2.179 73 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 73 I C 2.504 178.521 176.117 -0.167 0.000 1.088 73 I CA 1.084 62.289 61.300 -0.158 0.000 1.357 73 I CB -0.271 37.688 38.000 -0.068 0.000 1.051 73 I HN 0.239 nan 8.210 nan 0.000 0.409 74 L N 0.716 121.776 121.223 -0.272 0.000 2.042 74 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 74 L C 2.369 178.982 176.870 -0.428 0.000 1.076 74 L CA 1.796 56.395 54.840 -0.402 0.000 0.749 74 L CB -0.516 41.209 42.059 -0.558 0.000 0.893 74 L HN -0.022 nan 8.230 nan 0.000 0.432 75 V N -0.164 119.408 119.914 -0.570 0.000 2.343 75 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 75 V C 2.531 178.483 176.094 -0.237 0.000 1.051 75 V CA 2.140 64.169 62.300 -0.452 0.000 1.036 75 V CB -0.520 30.965 31.823 -0.562 0.000 0.654 75 V HN 0.443 nan 8.190 nan 0.000 0.451 76 I N -0.345 120.102 120.570 -0.204 0.000 2.163 76 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 76 I C 2.585 178.677 176.117 -0.043 0.000 1.085 76 I CA 1.801 63.037 61.300 -0.106 0.000 1.347 76 I CB -0.418 37.526 38.000 -0.094 0.000 1.044 76 I HN 0.254 nan 8.210 nan 0.000 0.408 77 K N 0.136 120.527 120.400 -0.016 0.000 2.097 77 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 77 K C 2.177 178.831 176.600 0.091 0.000 1.050 77 K CA 1.369 57.707 56.287 0.085 0.000 0.938 77 K CB -0.121 32.522 32.500 0.238 0.000 0.718 77 K HN 0.298 nan 8.250 nan 0.000 0.442 78 M N -0.140 119.462 119.600 0.003 0.000 2.132 78 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 78 M C 2.349 178.691 176.300 0.070 0.000 1.065 78 M CA 1.708 57.020 55.300 0.020 0.000 1.122 78 M CB -0.526 32.014 32.600 -0.099 0.000 1.365 78 M HN 0.323 nan 8.290 nan 0.000 0.411 79 G N -0.168 108.646 108.800 0.023 0.000 2.421 79 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 79 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 79 G C 1.450 176.405 174.900 0.093 0.000 1.171 79 G CA 0.914 46.041 45.100 0.045 0.000 0.775 79 G HN 0.311 nan 8.290 nan 0.000 0.543 80 V N 1.542 121.501 119.914 0.076 0.000 2.332 80 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 80 V C 3.307 179.491 176.094 0.149 0.000 1.055 80 V CA 2.119 64.482 62.300 0.104 0.000 1.038 80 V CB -0.838 31.026 31.823 0.069 0.000 0.651 80 V HN 0.493 nan 8.190 nan 0.000 0.450 81 A N -0.137 122.775 122.820 0.154 0.000 1.898 81 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 81 A C 2.397 180.055 177.584 0.123 0.000 1.181 81 A CA 1.775 53.901 52.037 0.149 0.000 0.620 81 A CB -0.722 18.449 19.000 0.286 0.000 0.819 81 A HN 0.559 nan 8.150 nan 0.000 0.442 82 A N -1.237 121.709 122.820 0.209 0.000 2.015 82 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 82 A C 2.083 179.747 177.584 0.135 0.000 1.163 82 A CA 1.648 53.801 52.037 0.193 0.000 0.646 82 A CB -0.875 18.244 19.000 0.197 0.000 0.806 82 A HN 0.786 nan 8.150 nan 0.000 0.448 83 H N -0.246 118.869 119.070 0.074 0.000 2.363 83 H HA -0.009 4.547 4.556 -0.000 0.000 0.301 83 H C 1.978 177.390 175.328 0.139 0.000 1.074 83 H CA 1.708 57.804 56.048 0.080 0.000 1.354 83 H CB -0.093 29.703 29.762 0.057 0.000 1.397 83 H HN 0.452 nan 8.280 nan 0.000 0.516 84 K N 0.506 120.927 120.400 0.035 0.000 2.032 84 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 84 K C 2.405 178.923 176.600 -0.136 0.000 1.048 84 K CA 1.497 57.750 56.287 -0.058 0.000 0.927 84 K CB 0.155 32.636 32.500 -0.031 0.000 0.712 84 K HN 0.208 nan 8.250 nan 0.000 0.441 85 K N 0.332 120.659 120.400 -0.122 0.000 2.063 85 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 85 K C 2.173 178.732 176.600 -0.068 0.000 1.048 85 K CA 1.737 57.943 56.287 -0.135 0.000 0.928 85 K CB -0.485 31.918 32.500 -0.162 0.000 0.713 85 K HN 0.242 nan 8.250 nan 0.000 0.442 86 S N 1.595 117.279 115.700 -0.027 0.000 2.507 86 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 86 S C 1.025 175.652 174.600 0.044 0.000 0.988 86 S CA 0.822 59.023 58.200 0.002 0.000 0.944 86 S CB -0.461 62.743 63.200 0.008 0.000 0.762 86 S HN 0.456 nan 8.310 nan 0.000 0.526 87 H N -0.489 118.471 119.070 -0.183 0.000 2.716 87 H HA 0.503 5.059 4.556 -0.000 0.000 0.230 87 H C -0.496 174.760 175.328 -0.120 0.000 1.401 87 H CA -0.620 55.344 56.048 -0.140 0.000 1.168 87 H CB -0.953 28.724 29.762 -0.141 0.000 1.935 87 H HN 0.401 nan 8.280 nan 0.000 0.538 88 E N 1.167 121.243 120.200 -0.206 0.000 2.359 88 E HA 0.113 4.463 4.350 -0.000 0.000 0.187 88 E C -0.423 176.113 176.600 -0.107 0.000 1.081 88 E CA 0.126 56.406 56.400 -0.199 0.000 0.929 88 E CB 0.581 30.184 29.700 -0.161 0.000 1.086 88 E HN 0.702 nan 8.360 nan 0.000 0.462 89 E N 0.000 120.163 120.200 -0.062 0.000 2.725 89 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 89 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 89 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 89 E HN 0.000 nan 8.360 nan 0.000 0.440