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 2wdi_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 3 V N 2.742 122.651 119.914 -0.008 0.000 2.199 3 V HA -0.420 3.700 4.120 -0.000 0.000 0.113 3 V C 1.606 177.682 176.094 -0.030 0.000 0.603 3 V CA 2.492 64.784 62.300 -0.014 0.000 1.413 3 V CB -1.130 30.681 31.823 -0.020 0.000 1.568 3 V HN 0.743 nan 8.190 nan 0.000 0.958 4 K N -0.318 120.059 120.400 -0.038 0.000 2.426 4 K HA 0.218 4.538 4.320 -0.000 0.000 0.193 4 K C 0.820 177.370 176.600 -0.083 0.000 1.028 4 K CA 0.048 56.285 56.287 -0.083 0.000 1.047 4 K CB 0.121 32.567 32.500 -0.090 0.000 0.821 4 K HN 0.441 nan 8.250 nan 0.000 0.513 5 M N 3.496 123.105 119.600 0.015 0.000 2.219 5 M HA -0.070 4.410 4.480 -0.000 0.000 0.340 5 M C -0.015 176.438 176.300 0.255 0.000 1.135 5 M CA 1.250 56.625 55.300 0.124 0.000 0.976 5 M CB -0.848 31.809 32.600 0.095 0.000 1.713 5 M HN 0.481 nan 8.290 nan 0.000 0.457 6 H N -0.382 118.749 119.070 0.101 0.000 3.043 6 H HA 0.333 4.889 4.556 -0.000 0.000 0.317 6 H C 0.257 175.621 175.328 0.060 0.000 1.321 6 H CA -0.447 55.678 56.048 0.129 0.000 1.243 6 H CB -0.535 29.388 29.762 0.269 0.000 1.924 6 H HN 0.407 nan 8.280 nan 0.000 0.527 7 V N 0.278 120.194 119.914 0.004 0.000 2.372 7 V HA -0.423 3.697 4.120 -0.000 0.000 0.230 7 V C 0.980 176.970 176.094 -0.173 0.000 0.964 7 V CA 2.072 64.319 62.300 -0.089 0.000 1.096 7 V CB -1.634 30.148 31.823 -0.068 0.000 0.805 7 V HN 0.823 nan 8.190 nan 0.000 0.522 8 K N 2.150 122.402 120.400 -0.247 0.000 2.332 8 K HA 0.551 4.871 4.320 -0.000 0.000 0.246 8 K C 0.095 176.563 176.600 -0.220 0.000 1.066 8 K CA 0.211 56.378 56.287 -0.200 0.000 0.898 8 K CB 0.052 32.449 32.500 -0.171 0.000 1.192 8 K HN 0.964 nan 8.250 nan 0.000 0.509 9 K N -2.958 117.360 120.400 -0.136 0.000 2.522 9 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 9 K C -0.187 176.378 176.600 -0.060 0.000 0.926 9 K CA -0.903 55.330 56.287 -0.091 0.000 0.730 9 K CB 0.051 32.518 32.500 -0.054 0.000 1.418 9 K HN 0.464 nan 8.250 nan 0.000 0.337 10 G N 1.323 110.101 108.800 -0.036 0.000 2.909 10 G HA2 0.237 4.197 3.960 -0.000 0.000 0.269 10 G HA3 0.237 4.197 3.960 -0.000 0.000 0.269 10 G C -0.648 174.237 174.900 -0.025 0.000 0.726 10 G CA 0.869 45.952 45.100 -0.028 0.000 2.082 10 G HN 0.647 nan 8.290 nan 0.000 0.588 11 D N -1.170 119.211 120.400 -0.031 0.000 3.603 11 D HA 0.417 5.057 4.640 -0.000 0.000 0.280 11 D C -0.381 175.904 176.300 -0.026 0.000 1.435 11 D CA -0.434 53.550 54.000 -0.025 0.000 1.005 11 D CB 0.457 41.242 40.800 -0.025 0.000 1.321 11 D HN -0.102 nan 8.370 nan 0.000 0.639 12 T N 0.001 114.542 114.554 -0.023 0.000 2.779 12 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 12 T C -0.283 174.404 174.700 -0.022 0.000 0.987 12 T CA -0.444 61.644 62.100 -0.020 0.000 0.966 12 T CB 1.115 69.975 68.868 -0.013 0.000 0.933 12 T HN 0.594 nan 8.240 nan 0.000 0.442 13 V N 1.783 121.684 119.914 -0.022 0.000 3.156 13 V HA 0.940 5.060 4.120 -0.000 0.000 0.310 13 V C -1.336 174.751 176.094 -0.012 0.000 1.234 13 V CA -1.209 61.077 62.300 -0.022 0.000 1.065 13 V CB 1.829 33.630 31.823 -0.035 0.000 1.088 13 V HN 0.693 nan 8.190 nan 0.000 0.451 14 L N 0.503 121.721 121.223 -0.009 0.000 2.323 14 L HA 0.940 5.280 4.340 -0.000 0.000 0.265 14 L C -0.654 176.221 176.870 0.007 0.000 1.012 14 L CA -0.386 54.456 54.840 0.003 0.000 0.820 14 L CB 2.128 44.190 42.059 0.005 0.000 1.334 14 L HN 0.671 nan 8.230 nan 0.000 0.427 15 V N 1.894 121.822 119.914 0.023 0.000 2.975 15 V HA 0.874 4.994 4.120 -0.000 0.000 0.318 15 V C 0.430 176.546 176.094 0.036 0.000 1.077 15 V CA 0.259 62.581 62.300 0.036 0.000 1.000 15 V CB 1.501 33.367 31.823 0.070 0.000 1.066 15 V HN 0.996 nan 8.190 nan 0.000 0.452 16 A N 0.433 123.277 122.820 0.040 0.000 2.709 16 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 16 A C 1.570 179.175 177.584 0.034 0.000 1.280 16 A CA 0.658 52.713 52.037 0.031 0.000 1.034 16 A CB -0.261 18.750 19.000 0.019 0.000 1.255 16 A HN 0.933 nan 8.150 nan 0.000 0.547 17 S N 0.196 115.927 115.700 0.053 0.000 2.534 17 S HA 0.261 4.731 4.470 -0.000 0.000 0.217 17 S C 1.550 176.181 174.600 0.052 0.000 1.097 17 S CA 2.253 60.489 58.200 0.059 0.000 1.288 17 S CB -0.687 62.573 63.200 0.100 0.000 1.109 17 S HN 1.645 nan 8.310 nan 0.000 0.398 18 G N 0.707 109.550 108.800 0.072 0.000 3.958 18 G HA2 0.160 4.120 3.960 -0.000 0.000 0.127 18 G HA3 0.160 4.120 3.960 -0.000 0.000 0.127 18 G C 0.737 175.633 174.900 -0.007 0.000 1.260 18 G CA 0.242 45.361 45.100 0.032 0.000 1.105 18 G HN 0.508 nan 8.290 nan 0.000 0.431 19 K N -0.169 120.223 120.400 -0.013 0.000 2.585 19 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 19 K C 0.205 176.409 176.600 -0.661 0.000 1.037 19 K CA 0.901 57.039 56.287 -0.249 0.000 0.964 19 K CB -0.163 32.218 32.500 -0.198 0.000 0.787 19 K HN 0.477 nan 8.250 nan 0.000 0.488 20 Y N -0.441 119.863 120.300 0.007 0.000 2.779 20 Y HA 0.204 4.754 4.550 -0.000 0.000 0.251 20 Y C -0.457 175.445 175.900 0.003 0.000 1.145 20 Y CA -1.037 57.066 58.100 0.006 0.000 1.201 20 Y CB 0.486 38.950 38.460 0.007 0.000 1.281 20 Y HN -0.169 nan 8.280 nan 0.000 0.563 21 K N 1.089 121.522 120.400 0.054 0.000 2.511 21 K HA 0.312 4.632 4.320 -0.000 0.000 0.280 21 K C 1.348 177.965 176.600 0.028 0.000 1.008 21 K CA 1.494 57.804 56.287 0.038 0.000 1.050 21 K CB 0.075 32.581 32.500 0.009 0.000 0.889 21 K HN 0.524 nan 8.250 nan 0.000 0.484 22 G N 3.426 112.245 108.800 0.032 0.000 2.267 22 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.257 22 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.257 22 G C 0.299 175.218 174.900 0.032 0.000 0.998 22 G CA 0.455 45.570 45.100 0.024 0.000 0.620 22 G HN 0.645 nan 8.290 nan 0.000 0.529 23 R N -0.365 120.167 120.500 0.055 0.000 2.726 23 R HA 0.576 4.916 4.340 -0.000 0.000 0.272 23 R C -0.208 176.121 176.300 0.048 0.000 1.097 23 R CA 0.308 56.446 56.100 0.063 0.000 1.198 23 R CB 0.936 31.306 30.300 0.117 0.000 1.114 23 R HN 0.199 nan 8.270 nan 0.000 0.550 24 V N -0.616 119.322 119.914 0.039 0.000 3.012 24 V HA 0.710 4.830 4.120 -0.000 0.000 0.307 24 V C -0.137 175.967 176.094 0.017 0.000 1.166 24 V CA -0.616 61.697 62.300 0.022 0.000 0.974 24 V CB 2.336 34.167 31.823 0.015 0.000 1.040 24 V HN 1.020 nan 8.190 nan 0.000 0.428 25 G N 1.794 110.596 108.800 0.005 0.000 2.601 25 G HA2 0.494 4.454 3.960 -0.000 0.000 0.291 25 G HA3 0.494 4.454 3.960 -0.000 0.000 0.291 25 G C -1.093 173.801 174.900 -0.010 0.000 1.456 25 G CA -0.503 44.596 45.100 -0.001 0.000 0.804 25 G HN 0.703 nan 8.290 nan 0.000 0.499 26 K N -0.603 119.790 120.400 -0.012 0.000 3.063 26 K HA 0.436 4.756 4.320 -0.000 0.000 0.353 26 K C 0.926 177.511 176.600 -0.024 0.000 1.008 26 K CA -0.255 56.023 56.287 -0.016 0.000 1.228 26 K CB -0.166 32.327 32.500 -0.012 0.000 1.165 26 K HN 0.280 nan 8.250 nan 0.000 0.495 27 V N 2.297 122.196 119.914 -0.024 0.000 2.872 27 V HA -0.132 3.988 4.120 -0.000 0.000 0.302 27 V C 0.984 177.056 176.094 -0.036 0.000 1.166 27 V CA 0.897 63.179 62.300 -0.029 0.000 1.298 27 V CB 0.313 32.122 31.823 -0.023 0.000 0.894 27 V HN 0.802 nan 8.190 nan 0.000 0.509 28 K N 1.437 121.811 120.400 -0.044 0.000 2.438 28 K HA 0.212 4.532 4.320 -0.000 0.000 0.205 28 K C 0.039 176.611 176.600 -0.046 0.000 1.033 28 K CA -0.430 55.826 56.287 -0.052 0.000 1.089 28 K CB 0.312 32.771 32.500 -0.068 0.000 0.857 28 K HN 0.627 nan 8.250 nan 0.000 0.522 29 E N 1.550 121.729 120.200 -0.034 0.000 2.024 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.163 29 E C -0.188 176.399 176.600 -0.021 0.000 1.490 29 E CA 0.447 56.832 56.400 -0.024 0.000 0.586 29 E CB -1.654 28.034 29.700 -0.020 0.000 1.041 29 E HN 0.167 nan 8.360 nan 0.000 0.296 30 V N 2.432 122.335 119.914 -0.018 0.000 3.178 30 V HA -0.151 3.969 4.120 -0.000 0.000 0.306 30 V C 1.752 177.862 176.094 0.026 0.000 1.107 30 V CA -0.059 62.243 62.300 0.004 0.000 1.195 30 V CB 0.381 32.219 31.823 0.025 0.000 0.993 30 V HN 0.417 nan 8.190 nan 0.000 0.493 31 L N 3.821 125.067 121.223 0.038 0.000 2.046 31 L HA 0.156 4.496 4.340 -0.000 0.000 0.203 31 L C -0.285 176.603 176.870 0.030 0.000 1.111 31 L CA 1.624 56.478 54.840 0.023 0.000 0.769 31 L CB -2.320 39.743 42.059 0.008 0.000 0.914 31 L HN 0.637 nan 8.230 nan 0.000 0.448 32 P HA 0.196 nan 4.420 nan 0.000 0.288 32 P C 0.629 177.929 177.300 -0.000 0.000 1.682 32 P CA -0.002 63.102 63.100 0.007 0.000 1.270 32 P CB 0.411 32.015 31.700 -0.159 0.000 1.596 33 K N 0.935 121.333 120.400 -0.004 0.000 2.044 33 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 33 K C 1.919 178.521 176.600 0.003 0.000 1.049 33 K CA 1.411 57.693 56.287 -0.008 0.000 0.927 33 K CB -0.104 32.390 32.500 -0.009 0.000 0.713 33 K HN 0.124 nan 8.250 nan 0.000 0.443 34 K N -0.318 120.088 120.400 0.010 0.000 2.404 34 K HA -0.067 4.253 4.320 -0.000 0.000 0.194 34 K C -0.629 175.999 176.600 0.046 0.000 1.023 34 K CA -0.124 56.169 56.287 0.010 0.000 1.094 34 K CB 0.194 32.689 32.500 -0.009 0.000 0.841 34 K HN 0.126 nan 8.250 nan 0.000 0.523 35 Y N -1.065 119.161 120.300 -0.123 0.000 3.305 35 Y HA -0.363 4.187 4.550 -0.000 0.000 0.209 35 Y C -0.767 175.029 175.900 -0.174 0.000 1.354 35 Y CA 0.305 58.318 58.100 -0.145 0.000 1.392 35 Y CB -1.539 36.803 38.460 -0.197 0.000 1.446 35 Y HN 0.197 nan 8.280 nan 0.000 0.553 36 A N -0.635 122.090 122.820 -0.160 0.000 2.470 36 A HA 0.990 5.310 4.320 -0.000 0.000 0.271 36 A C 0.094 177.601 177.584 -0.129 0.000 1.269 36 A CA -0.014 51.916 52.037 -0.178 0.000 0.828 36 A CB 1.314 20.252 19.000 -0.103 0.000 1.374 36 A HN 1.070 nan 8.150 nan 0.000 0.454 37 V N -4.264 115.588 119.914 -0.104 0.000 4.537 37 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 37 V C 0.013 176.063 176.094 -0.073 0.000 1.541 37 V CA -0.490 61.759 62.300 -0.086 0.000 0.869 37 V CB 0.343 32.101 31.823 -0.108 0.000 1.211 37 V HN 0.781 nan 8.190 nan 0.000 0.463 38 I N -2.275 118.251 120.570 -0.073 0.000 2.926 38 I HA 0.473 4.643 4.170 -0.000 0.000 0.288 38 I C 1.292 177.361 176.117 -0.080 0.000 0.901 38 I CA 1.198 62.454 61.300 -0.073 0.000 2.327 38 I CB 0.818 38.784 38.000 -0.056 0.000 1.697 38 I HN 0.743 nan 8.210 nan 0.000 0.450 39 V N 1.120 120.997 119.914 -0.063 0.000 0.679 39 V HA -0.310 3.810 4.120 -0.000 0.000 0.092 39 V C 0.535 176.598 176.094 -0.051 0.000 0.960 39 V CA 1.657 63.924 62.300 -0.055 0.000 3.135 39 V CB -1.017 30.771 31.823 -0.059 0.000 0.293 39 V HN 0.632 nan 8.190 nan 0.000 0.254 40 E N -0.297 119.863 120.200 -0.065 0.000 2.436 40 E HA 0.228 4.578 4.350 -0.000 0.000 0.167 40 E C 0.839 177.386 176.600 -0.088 0.000 0.898 40 E CA 0.875 57.244 56.400 -0.052 0.000 1.354 40 E CB 0.318 30.011 29.700 -0.012 0.000 1.442 40 E HN 0.851 nan 8.360 nan 0.000 0.671 41 G N 1.651 110.338 108.800 -0.188 0.000 2.609 41 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.167 41 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.167 41 G C 0.629 175.012 174.900 -0.861 0.000 1.668 41 G CA 0.504 45.309 45.100 -0.492 0.000 0.886 41 G HN 0.008 nan 8.290 nan 0.000 0.378 42 V N 1.155 120.306 119.914 -1.272 0.000 2.843 42 V HA 0.068 4.188 4.120 -0.000 0.000 0.305 42 V C 0.616 176.559 176.094 -0.251 0.000 1.120 42 V CA 1.241 63.106 62.300 -0.726 0.000 1.254 42 V CB 0.853 32.438 31.823 -0.396 0.000 0.901 42 V HN 0.648 nan 8.190 nan 0.000 0.503 43 N N 0.841 119.501 118.700 -0.066 0.000 1.952 43 N HA 0.303 5.043 4.740 -0.000 0.000 0.228 43 N C 0.009 175.532 175.510 0.023 0.000 1.398 43 N CA -0.386 52.655 53.050 -0.015 0.000 0.817 43 N CB 0.058 38.553 38.487 0.014 0.000 1.101 43 N HN 0.661 nan 8.380 nan 0.000 0.498 44 I N 1.328 121.928 120.570 0.049 0.000 3.107 44 I HA -0.278 3.892 4.170 -0.000 0.000 0.280 44 I C 0.183 176.329 176.117 0.048 0.000 0.972 44 I CA 0.486 61.822 61.300 0.059 0.000 2.258 44 I CB -0.117 37.914 38.000 0.052 0.000 0.922 44 I HN -0.216 nan 8.210 nan 0.000 0.390 45 V N 6.982 126.935 119.914 0.065 0.000 2.775 45 V HA 0.151 4.271 4.120 -0.000 0.000 0.299 45 V C 0.816 176.939 176.094 0.049 0.000 1.062 45 V CA -0.062 62.285 62.300 0.079 0.000 1.063 45 V CB 1.279 33.182 31.823 0.134 0.000 0.994 45 V HN 0.711 nan 8.190 nan 0.000 0.483 46 K N 2.160 122.561 120.400 0.002 0.000 4.324 46 K HA 0.479 4.799 4.320 -0.000 0.000 0.228 46 K C -0.144 176.368 176.600 -0.147 0.000 1.063 46 K CA -0.474 55.770 56.287 -0.071 0.000 1.901 46 K CB 0.204 32.630 32.500 -0.123 0.000 2.896 46 K HN 0.649 nan 8.250 nan 0.000 0.708 47 K N -1.290 118.880 120.400 -0.384 0.000 2.541 47 K HA 0.234 4.554 4.320 -0.000 0.000 0.151 47 K C -0.709 175.509 176.600 -0.635 0.000 1.459 47 K CA -0.027 55.891 56.287 -0.616 0.000 1.096 47 K CB -0.403 31.996 32.500 -0.168 0.000 1.331 47 K HN 0.356 nan 8.250 nan 0.000 0.480 48 A N 1.373 123.885 122.820 -0.513 0.000 2.509 48 A HA 0.199 4.519 4.320 -0.000 0.000 0.282 48 A C 0.950 178.370 177.584 -0.274 0.000 1.159 48 A CA 0.301 52.148 52.037 -0.317 0.000 0.863 48 A CB -0.484 18.382 19.000 -0.223 0.000 1.029 48 A HN 0.179 nan 8.150 nan 0.000 0.542 49 V N 3.810 123.622 119.914 -0.170 0.000 3.649 49 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 49 V C 0.897 176.947 176.094 -0.073 0.000 1.281 49 V CA 0.595 62.847 62.300 -0.081 0.000 1.143 49 V CB -1.862 29.939 31.823 -0.036 0.000 0.892 49 V HN 1.007 nan 8.190 nan 0.000 0.441 50 R N -1.665 118.777 120.500 -0.097 0.000 0.961 50 R HA -0.132 4.208 4.340 -0.000 0.000 0.431 50 R C 0.757 177.003 176.300 -0.090 0.000 1.361 50 R CA 0.253 56.294 56.100 -0.097 0.000 1.076 50 R CB -0.548 29.685 30.300 -0.112 0.000 3.235 50 R HN 0.055 nan 8.270 nan 0.000 0.516 51 V N 0.764 120.626 119.914 -0.087 0.000 2.592 51 V HA -0.296 3.824 4.120 -0.000 0.000 0.262 51 V C 0.925 176.977 176.094 -0.070 0.000 1.108 51 V CA 2.304 64.560 62.300 -0.072 0.000 1.121 51 V CB -0.775 31.007 31.823 -0.068 0.000 0.689 51 V HN 0.876 nan 8.190 nan 0.000 0.479 52 S N -3.710 111.939 115.700 -0.086 0.000 2.288 52 S HA 0.236 4.706 4.470 -0.000 0.000 0.214 52 S C -2.617 171.917 174.600 -0.110 0.000 0.720 52 S CA -1.005 57.147 58.200 -0.079 0.000 0.934 52 S CB 0.460 63.619 63.200 -0.069 0.000 1.349 52 S HN 0.132 nan 8.310 nan 0.000 0.382 53 P HA -0.157 nan 4.420 nan 0.000 0.067 53 P C -0.261 176.944 177.300 -0.158 0.000 0.748 53 P CA 0.802 63.837 63.100 -0.108 0.000 0.984 53 P CB -0.323 31.349 31.700 -0.046 0.000 1.664 54 K N 3.702 123.925 120.400 -0.294 0.000 2.336 54 K HA 0.016 4.336 4.320 -0.000 0.000 0.290 54 K C -0.311 175.897 176.600 -0.654 0.000 1.067 54 K CA -0.415 55.643 56.287 -0.383 0.000 0.962 54 K CB -0.401 31.826 32.500 -0.455 0.000 1.008 54 K HN 0.297 nan 8.250 nan 0.000 0.467 55 Y N 0.301 120.601 120.300 0.001 0.000 2.569 55 Y HA -0.277 4.273 4.550 -0.000 0.000 0.035 55 Y C -2.614 173.289 175.900 0.005 0.000 1.759 55 Y CA -0.874 57.228 58.100 0.003 0.000 1.373 55 Y CB -2.373 36.089 38.460 0.002 0.000 2.021 55 Y HN 0.812 nan 8.280 nan 0.000 0.264 56 P HA -0.264 nan 4.420 nan 0.000 0.299 56 P C 0.480 177.826 177.300 0.076 0.000 1.969 56 P CA 1.500 64.672 63.100 0.119 0.000 1.765 56 P CB 0.304 32.088 31.700 0.140 0.000 0.238 57 Q N -0.739 119.103 119.800 0.071 0.000 3.001 57 Q HA 0.217 4.557 4.340 -0.000 0.000 0.190 57 Q C 1.739 177.762 176.000 0.038 0.000 1.201 57 Q CA 1.099 56.934 55.803 0.053 0.000 1.308 57 Q CB -0.549 28.238 28.738 0.083 0.000 1.467 57 Q HN 0.734 nan 8.270 nan 0.000 0.706 58 G N -1.986 106.826 108.800 0.020 0.000 2.759 58 G HA2 0.444 4.404 3.960 -0.000 0.000 0.197 58 G HA3 0.444 4.404 3.960 -0.000 0.000 0.197 58 G C 0.186 175.084 174.900 -0.004 0.000 1.067 58 G CA 0.450 45.540 45.100 -0.016 0.000 0.742 58 G HN 0.894 nan 8.290 nan 0.000 0.651 59 G N -1.016 107.799 108.800 0.024 0.000 2.662 59 G HA2 0.055 4.015 3.960 -0.000 0.000 0.686 59 G HA3 0.055 4.015 3.960 -0.000 0.000 0.686 59 G C -0.327 174.570 174.900 -0.006 0.000 1.271 59 G CA -0.365 44.809 45.100 0.123 0.000 0.816 59 G HN 0.394 nan 8.290 nan 0.000 0.608 60 F N 0.198 120.156 119.950 0.015 0.000 2.724 60 F HA 0.362 4.889 4.527 -0.000 0.000 0.310 60 F C 2.169 177.978 175.800 0.014 0.000 1.107 60 F CA -0.659 57.349 58.000 0.013 0.000 1.218 60 F CB 0.395 39.403 39.000 0.012 0.000 1.042 60 F HN 0.364 nan 8.300 nan 0.000 0.540 61 I N -0.389 120.274 120.570 0.155 0.000 2.439 61 I HA -0.088 4.082 4.170 -0.000 0.000 0.251 61 I C 0.957 177.110 176.117 0.060 0.000 1.139 61 I CA 0.827 62.185 61.300 0.097 0.000 1.438 61 I CB -0.675 37.368 38.000 0.072 0.000 1.085 61 I HN 0.102 nan 8.210 nan 0.000 0.427 62 E N 0.728 120.949 120.200 0.034 0.000 4.788 62 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 62 E C 0.179 176.783 176.600 0.007 0.000 1.477 62 E CA 0.947 57.352 56.400 0.008 0.000 2.443 62 E CB -0.520 29.187 29.700 0.013 0.000 2.075 62 E HN 0.282 nan 8.360 nan 0.000 0.466 63 K N -0.186 120.212 120.400 -0.004 0.000 2.305 63 K HA 0.430 4.750 4.320 -0.000 0.000 0.268 63 K C -0.924 175.662 176.600 -0.023 0.000 1.034 63 K CA -0.950 55.331 56.287 -0.010 0.000 0.879 63 K CB 0.827 33.319 32.500 -0.014 0.000 1.506 63 K HN 0.303 nan 8.250 nan 0.000 0.425 64 E N 0.841 121.020 120.200 -0.036 0.000 2.413 64 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 64 E C -0.805 175.754 176.600 -0.068 0.000 1.015 64 E CA 0.162 56.523 56.400 -0.064 0.000 0.916 64 E CB 0.648 30.307 29.700 -0.068 0.000 0.947 64 E HN 0.500 nan 8.360 nan 0.000 0.440 65 A N 5.212 127.974 122.820 -0.097 0.000 2.322 65 A HA 0.401 4.721 4.320 -0.000 0.000 0.327 65 A C -1.744 175.785 177.584 -0.092 0.000 1.394 65 A CA -1.514 50.475 52.037 -0.080 0.000 0.921 65 A CB 0.320 19.279 19.000 -0.069 0.000 1.153 65 A HN 0.449 nan 8.150 nan 0.000 0.523 66 P HA -0.281 nan 4.420 nan 0.000 0.226 66 P C 0.436 177.696 177.300 -0.066 0.000 0.981 66 P CA 2.628 65.691 63.100 -0.063 0.000 1.055 66 P CB -0.801 30.872 31.700 -0.045 0.000 0.721 67 L N -6.357 114.840 121.223 -0.043 0.000 0.722 67 L HA -0.191 4.149 4.340 -0.000 0.000 0.359 67 L C 0.088 176.967 176.870 0.014 0.000 1.004 67 L CA 0.389 55.226 54.840 -0.006 0.000 1.220 67 L CB -2.131 39.906 42.059 -0.038 0.000 0.106 67 L HN 0.289 nan 8.230 nan 0.000 0.138 68 H N 3.078 122.143 119.070 -0.007 0.000 3.152 68 H HA 0.129 4.685 4.556 -0.000 0.000 0.328 68 H C 1.150 176.431 175.328 -0.078 0.000 1.032 68 H CA 1.372 57.421 56.048 0.001 0.000 1.337 68 H CB 0.947 30.741 29.762 0.053 0.000 1.256 68 H HN 0.999 nan 8.280 nan 0.000 0.599 69 A N 3.335 126.073 122.820 -0.137 0.000 2.307 69 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 69 A C 1.920 179.471 177.584 -0.055 0.000 1.228 69 A CA 0.694 52.561 52.037 -0.283 0.000 0.857 69 A CB 0.136 18.637 19.000 -0.830 0.000 0.897 69 A HN 0.556 nan 8.150 nan 0.000 0.495 70 S N -0.835 115.082 115.700 0.363 0.000 2.526 70 S HA 0.087 4.557 4.470 -0.000 0.000 0.220 70 S C 1.485 176.128 174.600 0.073 0.000 1.017 70 S CA 0.013 58.338 58.200 0.209 0.000 0.930 70 S CB -0.118 63.196 63.200 0.190 0.000 0.856 70 S HN 0.471 nan 8.310 nan 0.000 0.497 71 K N 1.582 122.030 120.400 0.080 0.000 2.366 71 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 71 K C 0.817 177.433 176.600 0.028 0.000 1.044 71 K CA 0.461 56.773 56.287 0.042 0.000 0.973 71 K CB 0.011 32.551 32.500 0.065 0.000 0.767 71 K HN 0.475 nan 8.250 nan 0.000 0.475 72 V N -0.547 119.374 119.914 0.012 0.000 2.834 72 V HA 0.492 4.612 4.120 -0.000 0.000 0.313 72 V C 0.036 176.123 176.094 -0.012 0.000 1.060 72 V CA -1.141 61.154 62.300 -0.008 0.000 0.989 72 V CB 1.817 33.617 31.823 -0.037 0.000 1.041 72 V HN -0.000 nan 8.190 nan 0.000 0.459 73 R N 1.925 122.419 120.500 -0.012 0.000 2.888 73 R HA 0.608 4.948 4.340 -0.000 0.000 0.266 73 R C -2.797 173.492 176.300 -0.018 0.000 1.020 73 R CA -1.920 54.174 56.100 -0.010 0.000 0.963 73 R CB 2.704 33.004 30.300 -0.000 0.000 1.197 73 R HN 0.587 nan 8.270 nan 0.000 0.481 74 P HA 0.330 nan 4.420 nan 0.000 0.275 74 P C -0.640 176.653 177.300 -0.012 0.000 1.266 74 P CA -0.210 62.879 63.100 -0.019 0.000 0.793 74 P CB 1.304 32.994 31.700 -0.016 0.000 1.074 75 I N -1.054 119.510 120.570 -0.011 0.000 2.735 75 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 75 I C -2.084 174.029 176.117 -0.006 0.000 1.452 75 I CA -0.355 60.941 61.300 -0.007 0.000 1.061 75 I CB 1.122 39.118 38.000 -0.006 0.000 1.383 75 I HN 0.572 nan 8.210 nan 0.000 0.425 76 C N 7.416 126.714 119.300 -0.004 0.000 3.247 76 C HA 0.491 4.951 4.460 -0.000 0.000 0.375 76 C C -2.532 172.457 174.990 -0.002 0.000 1.102 76 C CA -0.445 58.571 59.018 -0.003 0.000 1.227 76 C CB 1.868 29.606 27.740 -0.003 0.000 1.586 76 C HN 0.774 nan 8.230 nan 0.000 0.544 77 P HA -0.070 nan 4.420 nan 0.000 0.016 77 P C 0.227 177.527 177.300 -0.000 0.000 0.541 77 P CA 2.275 65.374 63.100 -0.001 0.000 1.033 77 P CB -0.578 31.122 31.700 -0.001 0.000 1.901 78 A N -1.814 121.006 122.820 -0.000 0.000 3.556 78 A HA 0.370 4.690 4.320 -0.000 0.000 0.054 78 A C -1.004 176.580 177.584 0.001 0.000 1.301 78 A CA 0.266 52.304 52.037 0.000 0.000 1.208 78 A CB -0.320 18.681 19.000 0.001 0.000 0.874 78 A HN 0.879 nan 8.150 nan 0.000 0.414 79 C N -2.608 116.692 119.300 0.001 0.000 3.213 79 C HA 0.739 5.199 4.460 -0.000 0.000 0.424 79 C C 1.190 176.181 174.990 0.001 0.000 0.995 79 C CA -0.112 58.907 59.018 0.001 0.000 1.109 79 C CB 0.514 28.255 27.740 0.002 0.000 1.526 79 C HN 3.213 nan 8.230 nan 0.000 0.616 80 G N 2.065 110.866 108.800 0.001 0.000 2.556 80 G HA2 0.065 4.025 3.960 -0.000 0.000 0.283 80 G HA3 0.065 4.025 3.960 -0.000 0.000 0.283 80 G C -0.113 174.788 174.900 0.001 0.000 1.177 80 G CA 0.884 45.985 45.100 0.002 0.000 0.978 80 G HN 2.066 nan 8.290 nan 0.000 0.554 81 K N -0.759 119.643 120.400 0.003 0.000 7.330 81 K HA -0.121 4.199 4.320 -0.000 0.000 0.618 81 K C -2.364 174.239 176.600 0.005 0.000 2.584 81 K CA 0.451 56.740 56.287 0.004 0.000 1.988 81 K CB -0.528 31.974 32.500 0.003 0.000 2.207 81 K HN 0.538 nan 8.250 nan 0.000 0.233 82 P HA -0.024 nan 4.420 nan 0.000 0.286 82 P C -0.162 177.143 177.300 0.008 0.000 1.278 82 P CA -0.092 63.014 63.100 0.010 0.000 0.785 82 P CB 0.421 32.129 31.700 0.012 0.000 1.269 83 T N -3.720 110.840 114.554 0.011 0.000 2.865 83 T HA 0.725 5.075 4.350 -0.000 0.000 0.294 83 T C -0.522 174.186 174.700 0.013 0.000 1.119 83 T CA -0.910 61.196 62.100 0.010 0.000 1.007 83 T CB 1.857 70.730 68.868 0.008 0.000 1.225 83 T HN 0.232 nan 8.240 nan 0.000 0.515 84 R N -0.398 120.110 120.500 0.013 0.000 3.003 84 R HA 0.825 5.165 4.340 -0.000 0.000 0.251 84 R C -1.478 174.831 176.300 0.016 0.000 1.265 84 R CA -1.035 55.073 56.100 0.015 0.000 1.026 84 R CB 2.049 32.357 30.300 0.014 0.000 1.307 84 R HN 0.553 nan 8.270 nan 0.000 0.475 85 V N 0.835 120.760 119.914 0.018 0.000 2.709 85 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 85 V C -0.488 175.620 176.094 0.023 0.000 1.062 85 V CA -0.888 61.424 62.300 0.020 0.000 0.901 85 V CB 2.038 33.873 31.823 0.021 0.000 1.003 85 V HN 0.590 nan 8.190 nan 0.000 0.425 86 R N 1.692 122.208 120.500 0.026 0.000 2.873 86 R HA 0.481 4.821 4.340 -0.000 0.000 0.264 86 R C 1.033 177.358 176.300 0.042 0.000 1.026 86 R CA -0.665 55.454 56.100 0.033 0.000 1.002 86 R CB 2.107 32.425 30.300 0.029 0.000 1.174 86 R HN 0.882 nan 8.270 nan 0.000 0.488 87 K N 1.014 121.450 120.400 0.060 0.000 2.021 87 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 87 K C 0.216 176.872 176.600 0.094 0.000 1.047 87 K CA 0.862 57.197 56.287 0.079 0.000 0.943 87 K CB 0.135 32.707 32.500 0.120 0.000 0.725 87 K HN 0.476 nan 8.250 nan 0.000 0.439 88 K N -1.967 118.502 120.400 0.115 0.000 3.587 88 K HA -0.212 4.108 4.320 -0.000 0.000 0.294 88 K C -0.226 176.511 176.600 0.228 0.000 1.279 88 K CA 1.011 57.370 56.287 0.120 0.000 1.004 88 K CB -1.955 30.591 32.500 0.077 0.000 1.276 88 K HN 0.397 nan 8.250 nan 0.000 0.459 89 F N -1.737 118.215 119.950 0.003 0.000 3.018 89 F HA -0.244 4.283 4.527 -0.000 0.000 0.287 89 F C 0.322 176.123 175.800 0.002 0.000 0.813 89 F CA 1.624 59.626 58.000 0.002 0.000 1.209 89 F CB -1.018 37.983 39.000 0.002 0.000 1.321 89 F HN 0.270 nan 8.300 nan 0.000 0.477 90 L N -4.760 116.496 121.223 0.056 0.000 5.779 90 L HA 0.389 4.729 4.340 -0.000 0.000 0.585 90 L C 0.019 176.897 176.870 0.014 0.000 0.604 90 L CA 0.162 55.007 54.840 0.008 0.000 2.463 90 L CB -0.480 41.601 42.059 0.037 0.000 1.850 90 L HN -0.072 nan 8.230 nan 0.000 0.564 91 E N 0.251 120.468 120.200 0.028 0.000 1.740 91 E HA 0.563 4.913 4.350 -0.000 0.000 0.141 91 E C -1.351 175.264 176.600 0.025 0.000 1.657 91 E CA -0.469 55.944 56.400 0.022 0.000 1.018 91 E CB 0.479 30.194 29.700 0.025 0.000 1.903 91 E HN 0.102 nan 8.360 nan 0.000 0.626 92 N N -0.628 118.087 118.700 0.024 0.000 2.431 92 N HA 0.599 5.339 4.740 -0.000 0.000 0.275 92 N C -1.452 174.071 175.510 0.021 0.000 1.091 92 N CA 0.078 53.142 53.050 0.024 0.000 0.922 92 N CB 2.046 40.545 38.487 0.019 0.000 1.666 92 N HN 0.539 nan 8.380 nan 0.000 0.484 93 G N 0.947 109.760 108.800 0.021 0.000 2.673 93 G HA2 0.475 4.435 3.960 -0.000 0.000 0.292 93 G HA3 0.475 4.435 3.960 -0.000 0.000 0.292 93 G C -1.599 173.311 174.900 0.016 0.000 1.450 93 G CA -0.874 44.236 45.100 0.017 0.000 0.837 93 G HN 0.629 nan 8.290 nan 0.000 0.505 94 K N 0.706 121.114 120.400 0.012 0.000 2.156 94 K HA 0.682 5.002 4.320 -0.000 0.000 0.271 94 K C -0.688 175.917 176.600 0.008 0.000 0.995 94 K CA -0.752 55.541 56.287 0.011 0.000 0.890 94 K CB 2.345 34.850 32.500 0.008 0.000 1.073 94 K HN 0.270 nan 8.250 nan 0.000 0.454 95 K N 3.534 123.939 120.400 0.009 0.000 2.324 95 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 95 K C 0.274 176.878 176.600 0.006 0.000 0.932 95 K CA -0.765 55.527 56.287 0.007 0.000 0.799 95 K CB 1.405 33.910 32.500 0.008 0.000 1.154 95 K HN 0.608 nan 8.250 nan 0.000 0.425 96 I N 0.740 121.312 120.570 0.004 0.000 2.235 96 I HA 0.023 4.193 4.170 -0.000 0.000 0.165 96 I C 0.805 176.925 176.117 0.005 0.000 1.422 96 I CA -0.208 61.094 61.300 0.004 0.000 0.549 96 I CB -0.059 37.942 38.000 0.002 0.000 1.900 96 I HN 0.341 nan 8.210 nan 0.000 1.128 97 R N 0.922 121.425 120.500 0.004 0.000 2.565 97 R HA 0.384 4.724 4.340 -0.000 0.000 0.286 97 R C -1.074 175.228 176.300 0.003 0.000 1.256 97 R CA -0.546 55.557 56.100 0.005 0.000 1.238 97 R CB -0.832 29.471 30.300 0.005 0.000 1.153 97 R HN 0.458 nan 8.270 nan 0.000 0.553 98 V N 3.655 123.571 119.914 0.003 0.000 6.356 98 V HA -0.343 3.777 4.120 -0.000 0.000 0.325 98 V C 0.115 176.210 176.094 0.001 0.000 0.504 98 V CA 1.036 63.338 62.300 0.002 0.000 0.668 98 V CB -2.804 29.020 31.823 0.002 0.000 0.306 98 V HN 0.866 nan 8.190 nan 0.000 0.878 99 C N -1.377 117.924 119.300 0.002 0.000 3.864 99 C HA 0.976 5.436 4.460 -0.000 0.000 0.282 99 C C 0.504 175.494 174.990 0.001 0.000 5.315 99 C CA 0.590 59.609 59.018 0.001 0.000 1.515 99 C CB 0.903 28.643 27.740 0.001 0.000 5.914 99 C HN 2.278 nan 8.230 nan 0.000 0.455 100 A N -0.090 122.731 122.820 0.001 0.000 2.395 100 A HA 0.590 4.910 4.320 -0.000 0.000 0.296 100 A C -0.875 176.709 177.584 0.001 0.000 0.983 100 A CA 0.567 52.605 52.037 0.002 0.000 0.581 100 A CB -0.463 18.538 19.000 0.002 0.000 1.426 100 A HN 1.173 nan 8.150 nan 0.000 0.503 101 K N -2.200 118.202 120.400 0.002 0.000 1.421 101 K HA 0.032 4.352 4.320 -0.000 0.000 0.718 101 K C 0.017 176.616 176.600 -0.002 0.000 1.762 101 K CA 1.838 58.125 56.287 0.001 0.000 1.298 101 K CB -1.003 31.497 32.500 -0.000 0.000 2.292 101 K HN 2.811 nan 8.250 nan 0.000 0.525 102 C N 0.000 119.297 119.300 -0.005 0.000 2.653 102 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568