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 1vke_1_C DATA FIRST_RESID 21 DATA SEQUENCE GTLNTKRFFN LDSAVYRPGK LDVKTKELMG LVASTVLRCD DCIRYHLVRC DATA SEQUENCE VQEGASDEEI FEALDIALVV GGSIVIPHLR RAVGFLEELR EMEKNGETIS 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 21 G C 0.000 174.868 174.900 -0.053 0.000 0.946 21 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 22 T N -2.186 112.341 114.554 -0.045 0.000 2.831 22 T HA 0.543 4.893 4.350 0.001 0.000 0.287 22 T C 1.150 175.839 174.700 -0.018 0.000 1.070 22 T CA 0.158 62.242 62.100 -0.025 0.000 1.010 22 T CB 1.492 70.353 68.868 -0.011 0.000 1.264 22 T HN 1.056 nan 8.240 nan 0.000 0.532 23 L N 1.349 122.569 121.223 -0.004 0.000 2.079 23 L HA -0.025 4.315 4.340 0.001 0.000 0.210 23 L C 2.108 178.998 176.870 0.033 0.000 1.081 23 L CA 1.945 56.790 54.840 0.008 0.000 0.752 23 L CB -1.423 40.642 42.059 0.011 0.000 0.896 23 L HN 0.677 nan 8.230 nan 0.000 0.433 24 N N -1.008 117.716 118.700 0.040 0.000 2.120 24 N HA -0.140 4.601 4.740 0.001 0.000 0.188 24 N C 1.670 177.255 175.510 0.124 0.000 1.024 24 N CA 1.879 54.975 53.050 0.077 0.000 0.852 24 N CB -0.639 37.882 38.487 0.057 0.000 1.003 24 N HN 0.439 nan 8.380 nan 0.000 0.424 25 T N 1.642 116.241 114.554 0.075 0.000 2.708 25 T HA -0.078 4.272 4.350 0.001 0.000 0.266 25 T C 1.842 176.621 174.700 0.132 0.000 1.037 25 T CA 1.124 63.284 62.100 0.101 0.000 1.146 25 T CB -0.076 68.766 68.868 -0.043 0.000 0.865 25 T HN 0.314 nan 8.240 nan 0.000 0.435 26 K N 0.923 121.336 120.400 0.021 0.000 2.057 26 K HA -0.041 4.279 4.320 0.001 0.000 0.207 26 K C 2.672 179.353 176.600 0.135 0.000 1.049 26 K CA 1.096 57.395 56.287 0.020 0.000 0.931 26 K CB -0.174 32.318 32.500 -0.014 0.000 0.714 26 K HN 0.266 nan 8.250 nan 0.000 0.440 27 R N -0.097 120.483 120.500 0.134 0.000 2.081 27 R HA -0.113 4.228 4.340 0.001 0.000 0.235 27 R C 2.220 178.618 176.300 0.164 0.000 1.131 27 R CA 1.389 57.563 56.100 0.124 0.000 0.960 27 R CB -0.370 29.990 30.300 0.099 0.000 0.856 27 R HN 0.142 nan 8.270 nan 0.000 0.436 28 F N 0.402 120.433 119.950 0.135 0.000 2.102 28 F HA -0.204 4.323 4.527 0.001 0.000 0.298 28 F C 1.768 177.677 175.800 0.181 0.000 1.105 28 F CA 1.445 59.532 58.000 0.144 0.000 1.239 28 F CB -0.163 38.932 39.000 0.159 0.000 0.991 28 F HN -0.130 nan 8.300 nan 0.000 0.474 29 F N 0.859 120.916 119.950 0.179 0.000 2.126 29 F HA -0.238 4.289 4.527 0.001 0.000 0.299 29 F C 2.291 178.087 175.800 -0.006 0.000 1.096 29 F CA 1.436 59.487 58.000 0.084 0.000 1.255 29 F CB -1.212 37.833 39.000 0.075 0.000 0.997 29 F HN -0.007 nan 8.300 nan 0.000 0.479 30 N N 0.082 118.889 118.700 0.178 0.000 2.166 30 N HA -0.149 4.591 4.740 0.001 0.000 0.186 30 N C 1.948 177.453 175.510 -0.008 0.000 1.019 30 N CA 0.861 53.956 53.050 0.075 0.000 0.856 30 N CB -0.730 37.794 38.487 0.062 0.000 0.993 30 N HN 0.206 nan 8.380 nan 0.000 0.426 31 L N 1.382 122.550 121.223 -0.092 0.000 2.093 31 L HA -0.108 4.232 4.340 0.001 0.000 0.208 31 L C 1.741 178.488 176.870 -0.204 0.000 1.085 31 L CA 1.730 56.461 54.840 -0.182 0.000 0.755 31 L CB -0.841 41.029 42.059 -0.315 0.000 0.904 31 L HN 0.029 nan 8.230 nan 0.000 0.435 32 D N -1.335 118.916 120.400 -0.248 0.000 2.123 32 D HA -0.173 4.468 4.640 0.001 0.000 0.196 32 D C 2.107 178.442 176.300 0.057 0.000 0.992 32 D CA 1.510 55.424 54.000 -0.143 0.000 0.833 32 D CB 0.097 40.788 40.800 -0.182 0.000 0.954 32 D HN 0.378 nan 8.370 nan 0.000 0.455 33 S N -0.466 115.260 115.700 0.044 0.000 2.368 33 S HA -0.091 4.379 4.470 0.001 0.000 0.224 33 S C 2.086 176.762 174.600 0.127 0.000 1.029 33 S CA 1.044 59.316 58.200 0.120 0.000 0.988 33 S CB -0.428 62.820 63.200 0.080 0.000 0.838 33 S HN 0.458 nan 8.310 nan 0.000 0.462 34 A N 1.513 124.356 122.820 0.038 0.000 1.933 34 A HA -0.063 4.257 4.320 0.001 0.000 0.218 34 A C 2.363 179.933 177.584 -0.023 0.000 1.175 34 A CA 1.647 53.690 52.037 0.010 0.000 0.628 34 A CB -0.993 17.993 19.000 -0.024 0.000 0.814 34 A HN 0.559 nan 8.150 nan 0.000 0.444 35 V N -4.232 115.619 119.914 -0.104 0.000 2.913 35 V HA -0.154 3.967 4.120 0.001 0.000 0.260 35 V C 1.894 177.796 176.094 -0.319 0.000 1.098 35 V CA 1.476 63.630 62.300 -0.244 0.000 1.121 35 V CB -1.387 30.209 31.823 -0.380 0.000 0.714 35 V HN 0.531 nan 8.190 nan 0.000 0.487 36 Y N 0.475 120.789 120.300 0.024 0.000 2.466 36 Y HA 0.397 4.948 4.550 0.001 0.000 0.272 36 Y C 1.649 177.573 175.900 0.041 0.000 1.169 36 Y CA -0.679 57.451 58.100 0.051 0.000 1.285 36 Y CB -0.093 38.441 38.460 0.123 0.000 1.078 36 Y HN 0.189 nan 8.280 nan 0.000 0.523 37 R N 2.192 122.768 120.500 0.128 0.000 2.543 37 R HA 0.135 4.476 4.340 0.001 0.000 0.277 37 R C -2.364 173.967 176.300 0.052 0.000 1.074 37 R CA -1.651 54.500 56.100 0.085 0.000 1.076 37 R CB -0.128 30.206 30.300 0.056 0.000 0.993 37 R HN -0.017 nan 8.270 nan 0.000 0.459 38 P HA 0.134 nan 4.420 nan 0.000 0.274 38 P C -0.444 176.864 177.300 0.013 0.000 1.237 38 P CA -0.139 62.979 63.100 0.030 0.000 0.793 38 P CB 1.396 33.113 31.700 0.029 0.000 0.977 39 G N 1.549 110.353 108.800 0.006 0.000 3.418 39 G HA2 0.123 4.084 3.960 0.001 0.000 0.179 39 G HA3 0.123 4.084 3.960 0.001 0.000 0.179 39 G C 0.625 175.524 174.900 -0.001 0.000 1.212 39 G CA -0.278 44.822 45.100 -0.001 0.000 0.935 39 G HN 0.236 nan 8.290 nan 0.000 0.716 40 K N 0.028 120.425 120.400 -0.005 0.000 2.211 40 K HA 0.160 4.481 4.320 0.001 0.000 0.203 40 K C 0.888 177.486 176.600 -0.003 0.000 1.050 40 K CA 0.353 56.637 56.287 -0.004 0.000 0.945 40 K CB -0.387 32.109 32.500 -0.007 0.000 0.732 40 K HN 0.218 nan 8.250 nan 0.000 0.451 41 L N 2.913 124.134 121.223 -0.003 0.000 2.289 41 L HA 0.091 4.432 4.340 0.001 0.000 0.285 41 L C 0.199 177.075 176.870 0.010 0.000 1.049 41 L CA -0.997 53.844 54.840 0.001 0.000 0.804 41 L CB 1.084 43.142 42.059 -0.002 0.000 1.195 41 L HN 0.103 nan 8.230 nan 0.000 0.428 42 D N 1.774 122.181 120.400 0.012 0.000 2.371 42 D HA -0.005 4.636 4.640 0.001 0.000 0.242 42 D C 0.830 177.148 176.300 0.031 0.000 1.218 42 D CA -0.510 53.500 54.000 0.017 0.000 0.945 42 D CB 1.238 42.044 40.800 0.011 0.000 1.137 42 D HN 0.176 nan 8.370 nan 0.000 0.464 43 V N 0.539 120.473 119.914 0.035 0.000 2.427 43 V HA -0.220 3.900 4.120 0.001 0.000 0.248 43 V C 2.348 178.472 176.094 0.049 0.000 1.051 43 V CA 2.352 64.685 62.300 0.055 0.000 1.048 43 V CB -0.703 31.150 31.823 0.050 0.000 0.666 43 V HN 0.739 nan 8.190 nan 0.000 0.456 44 K N -0.755 119.660 120.400 0.025 0.000 2.032 44 K HA -0.191 4.129 4.320 0.001 0.000 0.209 44 K C 2.085 178.697 176.600 0.021 0.000 1.048 44 K CA 2.205 58.500 56.287 0.013 0.000 0.927 44 K CB -0.443 32.056 32.500 -0.001 0.000 0.712 44 K HN 0.558 nan 8.250 nan 0.000 0.441 45 T N 1.358 115.925 114.554 0.022 0.000 2.652 45 T HA -0.148 4.202 4.350 0.001 0.000 0.267 45 T C 1.643 176.369 174.700 0.043 0.000 1.039 45 T CA 1.761 63.875 62.100 0.023 0.000 1.153 45 T CB -0.124 68.754 68.868 0.016 0.000 0.863 45 T HN 0.339 nan 8.240 nan 0.000 0.428 46 K N 0.634 121.078 120.400 0.073 0.000 2.097 46 K HA -0.067 4.254 4.320 0.001 0.000 0.206 46 K C 2.446 179.174 176.600 0.212 0.000 1.049 46 K CA 0.931 57.304 56.287 0.143 0.000 0.933 46 K CB -0.051 32.559 32.500 0.182 0.000 0.717 46 K HN 0.299 nan 8.250 nan 0.000 0.442 47 E N 1.074 121.353 120.200 0.132 0.000 2.106 47 E HA -0.113 4.238 4.350 0.001 0.000 0.192 47 E C 2.137 178.722 176.600 -0.025 0.000 0.984 47 E CA 0.782 57.211 56.400 0.047 0.000 0.806 47 E CB -0.144 29.579 29.700 0.038 0.000 0.750 47 E HN 0.296 nan 8.360 nan 0.000 0.458 48 L N 0.150 121.374 121.223 0.001 0.000 2.083 48 L HA -0.156 4.185 4.340 0.001 0.000 0.209 48 L C 2.618 179.476 176.870 -0.020 0.000 1.083 48 L CA 0.966 55.800 54.840 -0.010 0.000 0.752 48 L CB -0.341 41.717 42.059 -0.001 0.000 0.899 48 L HN 0.134 nan 8.230 nan 0.000 0.433 49 M N -0.818 118.782 119.600 0.000 0.000 2.117 49 M HA -0.133 4.348 4.480 0.001 0.000 0.262 49 M C 2.368 178.645 176.300 -0.037 0.000 1.065 49 M CA 1.893 57.194 55.300 0.001 0.000 1.114 49 M CB -0.922 31.692 32.600 0.024 0.000 1.361 49 M HN 0.353 nan 8.290 nan 0.000 0.408 50 G N 0.657 109.397 108.800 -0.100 0.000 2.476 50 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 50 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 50 G C 1.417 176.036 174.900 -0.468 0.000 1.164 50 G CA 0.984 45.755 45.100 -0.549 0.000 0.768 50 G HN 0.351 nan 8.290 nan 0.000 0.560 51 L N 0.717 121.780 121.223 -0.266 0.000 2.017 51 L HA -0.025 4.316 4.340 0.001 0.000 0.208 51 L C 2.948 179.817 176.870 -0.001 0.000 1.073 51 L CA 1.513 56.335 54.840 -0.030 0.000 0.745 51 L CB -0.589 41.486 42.059 0.025 0.000 0.894 51 L HN 0.089 nan 8.230 nan 0.000 0.432 52 V N 0.171 120.076 119.914 -0.013 0.000 2.287 52 V HA -0.331 3.790 4.120 0.001 0.000 0.248 52 V C 2.803 178.898 176.094 0.002 0.000 1.053 52 V CA 1.831 64.133 62.300 0.005 0.000 1.027 52 V CB -1.403 30.422 31.823 0.004 0.000 0.646 52 V HN 0.633 nan 8.190 nan 0.000 0.447 53 A N -0.550 122.265 122.820 -0.007 0.000 1.902 53 A HA -0.199 4.122 4.320 0.001 0.000 0.217 53 A C 2.468 180.059 177.584 0.012 0.000 1.181 53 A CA 2.190 54.230 52.037 0.004 0.000 0.623 53 A CB -0.724 18.285 19.000 0.015 0.000 0.818 53 A HN 0.511 nan 8.150 nan 0.000 0.443 54 S N -0.428 115.288 115.700 0.027 0.000 2.399 54 S HA -0.121 4.350 4.470 0.001 0.000 0.231 54 S C 1.988 176.589 174.600 0.002 0.000 1.022 54 S CA 1.794 60.023 58.200 0.049 0.000 0.983 54 S CB -0.436 62.846 63.200 0.136 0.000 0.803 54 S HN 0.718 nan 8.310 nan 0.000 0.480 55 T N 2.079 116.638 114.554 0.008 0.000 2.809 55 T HA -0.047 4.304 4.350 0.001 0.000 0.260 55 T C 2.185 176.859 174.700 -0.042 0.000 1.039 55 T CA 1.400 63.497 62.100 -0.005 0.000 1.141 55 T CB -0.495 68.396 68.868 0.038 0.000 0.869 55 T HN 0.439 nan 8.240 nan 0.000 0.437 56 V N 0.409 120.310 119.914 -0.021 0.000 2.626 56 V HA 0.071 4.192 4.120 0.001 0.000 0.252 56 V C 1.967 178.031 176.094 -0.050 0.000 1.067 56 V CA 1.452 63.737 62.300 -0.026 0.000 1.081 56 V CB -1.098 30.720 31.823 -0.009 0.000 0.686 56 V HN 0.427 nan 8.190 nan 0.000 0.468 57 L N -0.561 120.628 121.223 -0.056 0.000 2.591 57 L HA 0.335 4.676 4.340 0.001 0.000 0.228 57 L C 1.174 177.962 176.870 -0.136 0.000 1.133 57 L CA 0.013 54.813 54.840 -0.067 0.000 0.880 57 L CB -0.378 41.662 42.059 -0.032 0.000 1.033 57 L HN 0.315 nan 8.230 nan 0.000 0.450 58 R N -0.270 120.083 120.500 -0.246 0.000 3.267 58 R HA -0.209 4.131 4.340 0.001 0.000 0.254 58 R C -0.390 175.659 176.300 -0.419 0.000 0.993 58 R CA 0.409 56.151 56.100 -0.597 0.000 0.670 58 R CB -2.231 27.724 30.300 -0.575 0.000 1.125 58 R HN 0.368 nan 8.270 nan 0.000 0.434 59 C N 0.921 120.105 119.300 -0.193 0.000 2.258 59 C HA 0.239 4.699 4.460 0.001 0.000 0.321 59 C C 1.621 176.626 174.990 0.025 0.000 1.168 59 C CA -0.934 58.056 59.018 -0.045 0.000 1.531 59 C CB 0.493 28.225 27.740 -0.015 0.000 2.095 59 C HN 0.498 nan 8.230 nan 0.000 0.449 60 D N 2.098 122.559 120.400 0.101 0.000 2.097 60 D HA -0.116 4.524 4.640 0.001 0.000 0.195 60 D C 1.425 177.729 176.300 0.007 0.000 0.989 60 D CA 1.751 55.812 54.000 0.103 0.000 0.827 60 D CB 0.104 40.963 40.800 0.099 0.000 0.966 60 D HN 0.682 nan 8.370 nan 0.000 0.456 61 D N -0.199 120.197 120.400 -0.007 0.000 2.178 61 D HA -0.088 4.553 4.640 0.001 0.000 0.201 61 D C 2.217 178.513 176.300 -0.008 0.000 0.980 61 D CA 0.426 54.404 54.000 -0.036 0.000 0.842 61 D CB -0.338 40.444 40.800 -0.029 0.000 0.948 61 D HN 0.234 nan 8.370 nan 0.000 0.472 62 C N 0.360 119.672 119.300 0.020 0.000 2.453 62 C HA -0.030 4.430 4.460 0.001 0.000 0.277 62 C C 2.815 177.893 174.990 0.147 0.000 1.262 62 C CA -0.124 58.935 59.018 0.069 0.000 1.718 62 C CB -0.957 26.838 27.740 0.092 0.000 2.031 62 C HN 0.331 nan 8.230 nan 0.000 0.480 63 I N 0.816 121.454 120.570 0.113 0.000 2.163 63 I HA -0.267 3.904 4.170 0.001 0.000 0.243 63 I C 2.835 179.013 176.117 0.102 0.000 1.085 63 I CA 1.697 63.072 61.300 0.126 0.000 1.347 63 I CB -0.495 37.566 38.000 0.102 0.000 1.044 63 I HN 0.347 nan 8.210 nan 0.000 0.408 64 R N -0.366 120.128 120.500 -0.010 0.000 2.083 64 R HA -0.244 4.097 4.340 0.001 0.000 0.237 64 R C 2.412 178.742 176.300 0.050 0.000 1.137 64 R CA 2.070 58.096 56.100 -0.124 0.000 0.951 64 R CB -0.752 29.239 30.300 -0.515 0.000 0.851 64 R HN 0.349 nan 8.270 nan 0.000 0.434 65 Y N 1.029 121.268 120.300 -0.101 0.000 2.097 65 Y HA -0.309 4.242 4.550 0.001 0.000 0.282 65 Y C 2.305 178.089 175.900 -0.194 0.000 1.152 65 Y CA 1.818 59.812 58.100 -0.177 0.000 1.136 65 Y CB -0.258 38.008 38.460 -0.323 0.000 0.975 65 Y HN 0.155 nan 8.280 nan 0.000 0.498 66 H N -0.250 118.780 119.070 -0.066 0.000 2.462 66 H HA -0.071 4.486 4.556 0.001 0.000 0.292 66 H C 2.443 177.694 175.328 -0.129 0.000 1.049 66 H CA 1.467 57.412 56.048 -0.172 0.000 1.334 66 H CB -0.244 29.486 29.762 -0.053 0.000 1.404 66 H HN 0.410 nan 8.280 nan 0.000 0.544 67 L N -0.068 121.204 121.223 0.083 0.000 1.994 67 L HA -0.175 4.165 4.340 0.001 0.000 0.208 67 L C 2.624 179.493 176.870 -0.002 0.000 1.071 67 L CA 0.790 55.679 54.840 0.082 0.000 0.745 67 L CB -0.410 41.783 42.059 0.224 0.000 0.892 67 L HN 0.052 nan 8.230 nan 0.000 0.431 68 V N -0.263 119.650 119.914 -0.002 0.000 2.252 68 V HA -0.332 3.789 4.120 0.001 0.000 0.249 68 V C 2.722 178.718 176.094 -0.164 0.000 1.056 68 V CA 1.762 64.009 62.300 -0.087 0.000 1.022 68 V CB -0.707 31.070 31.823 -0.076 0.000 0.641 68 V HN 0.440 nan 8.190 nan 0.000 0.445 69 R N -0.632 119.702 120.500 -0.277 0.000 2.091 69 R HA -0.150 4.191 4.340 0.001 0.000 0.238 69 R C 2.326 178.556 176.300 -0.117 0.000 1.136 69 R CA 1.825 57.783 56.100 -0.236 0.000 0.959 69 R CB -1.522 28.575 30.300 -0.339 0.000 0.856 69 R HN 0.529 nan 8.270 nan 0.000 0.437 70 C N 0.111 119.361 119.300 -0.084 0.000 2.432 70 C HA -0.058 4.403 4.460 0.001 0.000 0.277 70 C C 2.922 177.871 174.990 -0.069 0.000 1.249 70 C CA 0.520 59.505 59.018 -0.056 0.000 1.725 70 C CB -0.849 26.867 27.740 -0.040 0.000 2.028 70 C HN 0.221 nan 8.230 nan 0.000 0.477 71 V N 0.469 120.333 119.914 -0.082 0.000 2.287 71 V HA -0.297 3.823 4.120 0.001 0.000 0.248 71 V C 2.499 178.547 176.094 -0.077 0.000 1.053 71 V CA 1.992 64.238 62.300 -0.089 0.000 1.027 71 V CB -0.874 30.884 31.823 -0.108 0.000 0.646 71 V HN 0.616 nan 8.190 nan 0.000 0.447 72 Q N -0.440 119.313 119.800 -0.079 0.000 2.135 72 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 72 Q C 1.805 177.776 176.000 -0.049 0.000 0.981 72 Q CA 1.360 57.124 55.803 -0.064 0.000 0.856 72 Q CB -0.130 28.565 28.738 -0.071 0.000 0.902 72 Q HN 0.586 nan 8.270 nan 0.000 0.425 73 E N -0.928 119.244 120.200 -0.048 0.000 2.437 73 E HA 0.082 4.432 4.350 0.001 0.000 0.189 73 E C 0.730 177.310 176.600 -0.033 0.000 1.054 73 E CA 0.519 56.900 56.400 -0.032 0.000 0.874 73 E CB 0.689 30.376 29.700 -0.022 0.000 1.011 73 E HN 0.500 nan 8.360 nan 0.000 0.474 74 G N 1.210 109.984 108.800 -0.043 0.000 2.143 74 G HA2 -0.305 3.656 3.960 0.001 0.000 0.249 74 G HA3 -0.305 3.656 3.960 0.001 0.000 0.249 74 G C 0.543 175.413 174.900 -0.050 0.000 0.981 74 G CA 0.129 45.203 45.100 -0.044 0.000 0.665 74 G HN 0.504 nan 8.290 nan 0.000 0.528 75 A N 0.331 123.117 122.820 -0.057 0.000 2.498 75 A HA 0.639 4.959 4.320 0.001 0.000 0.239 75 A C 1.128 178.655 177.584 -0.094 0.000 1.068 75 A CA 1.028 53.024 52.037 -0.069 0.000 0.766 75 A CB 0.252 19.211 19.000 -0.070 0.000 1.003 75 A HN 2.026 nan 8.150 nan 0.000 0.497 76 S N 1.487 117.126 115.700 -0.102 0.000 2.632 76 S HA 0.250 4.721 4.470 0.001 0.000 0.267 76 S C 0.330 174.793 174.600 -0.228 0.000 1.276 76 S CA -0.197 57.925 58.200 -0.130 0.000 0.998 76 S CB 0.883 64.025 63.200 -0.097 0.000 0.953 76 S HN 0.608 nan 8.310 nan 0.000 0.547 77 D N 0.908 121.126 120.400 -0.305 0.000 2.123 77 D HA -0.123 4.518 4.640 0.001 0.000 0.196 77 D C 1.746 177.564 176.300 -0.803 0.000 0.992 77 D CA 1.762 55.371 54.000 -0.652 0.000 0.833 77 D CB -0.364 40.079 40.800 -0.595 0.000 0.954 77 D HN 0.825 nan 8.370 nan 0.000 0.455 78 E N 1.175 121.180 120.200 -0.325 0.000 2.077 78 E HA -0.180 4.171 4.350 0.001 0.000 0.193 78 E C 1.785 178.342 176.600 -0.072 0.000 0.989 78 E CA 1.317 57.663 56.400 -0.090 0.000 0.800 78 E CB -0.099 29.608 29.700 0.011 0.000 0.746 78 E HN 0.323 nan 8.360 nan 0.000 0.452 79 E N -0.071 120.068 120.200 -0.101 0.000 2.058 79 E HA -0.178 4.172 4.350 0.001 0.000 0.194 79 E C 2.264 178.827 176.600 -0.061 0.000 0.997 79 E CA 1.422 57.787 56.400 -0.058 0.000 0.801 79 E CB -0.226 29.439 29.700 -0.059 0.000 0.746 79 E HN 0.367 nan 8.360 nan 0.000 0.450 80 I N 0.451 120.931 120.570 -0.149 0.000 2.163 80 I HA -0.276 3.895 4.170 0.001 0.000 0.243 80 I C 2.033 178.161 176.117 0.019 0.000 1.085 80 I CA 1.021 62.252 61.300 -0.115 0.000 1.347 80 I CB -0.260 37.611 38.000 -0.216 0.000 1.044 80 I HN 0.057 nan 8.210 nan 0.000 0.408 81 F N 1.195 121.152 119.950 0.012 0.000 2.134 81 F HA -0.180 4.348 4.527 0.001 0.000 0.299 81 F C 2.540 178.348 175.800 0.013 0.000 1.097 81 F CA 1.130 59.138 58.000 0.014 0.000 1.264 81 F CB -1.108 37.898 39.000 0.011 0.000 1.001 81 F HN 0.136 nan 8.300 nan 0.000 0.479 82 E N -0.041 120.267 120.200 0.181 0.000 2.110 82 E HA -0.159 4.192 4.350 0.001 0.000 0.193 82 E C 2.417 179.063 176.600 0.076 0.000 0.988 82 E CA 1.003 57.465 56.400 0.104 0.000 0.804 82 E CB -0.294 29.447 29.700 0.068 0.000 0.745 82 E HN 0.339 nan 8.360 nan 0.000 0.458 83 A N 1.163 124.023 122.820 0.067 0.000 1.873 83 A HA -0.135 4.185 4.320 0.001 0.000 0.215 83 A C 2.181 179.803 177.584 0.064 0.000 1.186 83 A CA 0.919 52.986 52.037 0.051 0.000 0.616 83 A CB -0.620 18.401 19.000 0.034 0.000 0.823 83 A HN 0.127 nan 8.150 nan 0.000 0.442 84 L N -0.378 120.903 121.223 0.097 0.000 2.079 84 L HA -0.213 4.127 4.340 0.001 0.000 0.210 84 L C 2.006 178.923 176.870 0.078 0.000 1.081 84 L CA 1.372 56.273 54.840 0.102 0.000 0.752 84 L CB -0.633 41.519 42.059 0.154 0.000 0.896 84 L HN 0.312 nan 8.230 nan 0.000 0.433 85 D N 0.199 120.646 120.400 0.078 0.000 2.144 85 D HA -0.149 4.492 4.640 0.001 0.000 0.199 85 D C 2.258 178.581 176.300 0.038 0.000 0.984 85 D CA 1.214 55.244 54.000 0.050 0.000 0.834 85 D CB -0.054 40.775 40.800 0.048 0.000 0.955 85 D HN 0.313 nan 8.370 nan 0.000 0.465 86 I N 1.080 121.672 120.570 0.038 0.000 2.179 86 I HA -0.265 3.906 4.170 0.001 0.000 0.242 86 I C 2.468 178.599 176.117 0.025 0.000 1.088 86 I CA 1.120 62.436 61.300 0.027 0.000 1.357 86 I CB -0.217 37.798 38.000 0.024 0.000 1.051 86 I HN -0.075 nan 8.210 nan 0.000 0.409 87 A N 0.532 123.370 122.820 0.030 0.000 1.933 87 A HA -0.216 4.105 4.320 0.001 0.000 0.218 87 A C 2.246 179.845 177.584 0.026 0.000 1.175 87 A CA 1.553 53.606 52.037 0.026 0.000 0.628 87 A CB -0.750 18.270 19.000 0.032 0.000 0.814 87 A HN 0.397 nan 8.150 nan 0.000 0.444 88 L N -0.229 121.013 121.223 0.032 0.000 2.027 88 L HA -0.085 4.256 4.340 0.001 0.000 0.206 88 L C 2.360 179.242 176.870 0.021 0.000 1.074 88 L CA 1.939 56.796 54.840 0.029 0.000 0.745 88 L CB -0.480 41.597 42.059 0.029 0.000 0.898 88 L HN 0.143 nan 8.230 nan 0.000 0.433 89 V N -1.397 118.528 119.914 0.018 0.000 2.453 89 V HA -0.192 3.928 4.120 0.001 0.000 0.247 89 V C 2.428 178.529 176.094 0.012 0.000 1.048 89 V CA 1.410 63.719 62.300 0.014 0.000 1.049 89 V CB -0.202 31.628 31.823 0.013 0.000 0.672 89 V HN 0.321 nan 8.190 nan 0.000 0.457 90 V N 0.903 120.824 119.914 0.012 0.000 2.323 90 V HA -0.095 4.025 4.120 0.001 0.000 0.244 90 V C 2.512 178.610 176.094 0.008 0.000 1.041 90 V CA 2.174 64.479 62.300 0.009 0.000 1.025 90 V CB -1.138 30.690 31.823 0.008 0.000 0.656 90 V HN 0.595 nan 8.190 nan 0.000 0.451 91 G N -1.221 107.585 108.800 0.009 0.000 2.623 91 G HA2 0.420 4.381 3.960 0.001 0.000 0.214 91 G HA3 0.420 4.381 3.960 0.001 0.000 0.214 91 G C 0.782 175.689 174.900 0.011 0.000 1.138 91 G CA 0.741 45.845 45.100 0.007 0.000 0.794 91 G HN 1.062 nan 8.290 nan 0.000 0.535 92 G N -0.633 108.175 108.800 0.014 0.000 2.707 92 G HA2 0.066 4.027 3.960 0.001 0.000 0.686 92 G HA3 0.066 4.027 3.960 0.001 0.000 0.686 92 G C 0.951 175.864 174.900 0.022 0.000 1.315 92 G CA 0.388 45.497 45.100 0.016 0.000 0.832 92 G HN 1.146 nan 8.290 nan 0.000 0.573 93 S N -0.618 115.094 115.700 0.020 0.000 2.507 93 S HA -0.042 4.429 4.470 0.001 0.000 0.235 93 S C 2.352 176.973 174.600 0.034 0.000 0.988 93 S CA 1.716 59.930 58.200 0.024 0.000 0.944 93 S CB -0.064 63.146 63.200 0.016 0.000 0.762 93 S HN 1.442 nan 8.310 nan 0.000 0.526 94 I N 2.600 123.191 120.570 0.035 0.000 2.530 94 I HA -0.117 4.053 4.170 0.001 0.000 0.257 94 I C 2.179 178.348 176.117 0.087 0.000 1.179 94 I CA 0.974 62.304 61.300 0.050 0.000 1.440 94 I CB -0.216 37.806 38.000 0.038 0.000 1.087 94 I HN 0.427 nan 8.210 nan 0.000 0.440 95 V N -2.287 117.674 119.914 0.079 0.000 3.461 95 V HA -0.014 4.106 4.120 0.001 0.000 0.267 95 V C 2.180 178.360 176.094 0.144 0.000 1.186 95 V CA 0.875 63.249 62.300 0.123 0.000 1.154 95 V CB -0.882 30.979 31.823 0.064 0.000 0.802 95 V HN 0.354 nan 8.190 nan 0.000 0.474 96 I N 0.874 121.496 120.570 0.086 0.000 2.151 96 I HA -0.133 4.037 4.170 0.001 0.000 0.243 96 I C 0.106 176.249 176.117 0.044 0.000 1.080 96 I CA 2.011 63.344 61.300 0.055 0.000 1.339 96 I CB -1.404 36.614 38.000 0.028 0.000 1.039 96 I HN 0.375 nan 8.210 nan 0.000 0.409 97 P HA -0.173 nan 4.420 nan 0.000 0.216 97 P C 1.448 178.669 177.300 -0.131 0.000 1.150 97 P CA 1.572 64.625 63.100 -0.078 0.000 0.837 97 P CB -0.231 31.382 31.700 -0.145 0.000 0.786 98 H N -1.340 117.742 119.070 0.020 0.000 2.395 98 H HA 0.008 4.564 4.556 0.000 0.000 0.299 98 H C 2.099 177.451 175.328 0.039 0.000 1.070 98 H CA 0.852 56.915 56.048 0.025 0.000 1.356 98 H CB -0.715 29.062 29.762 0.024 0.000 1.401 98 H HN 0.115 nan 8.280 nan 0.000 0.524 99 L N 0.969 122.285 121.223 0.155 0.000 2.046 99 L HA -0.179 4.161 4.340 0.001 0.000 0.208 99 L C 2.749 179.669 176.870 0.083 0.000 1.077 99 L CA 1.156 56.063 54.840 0.111 0.000 0.747 99 L CB -0.101 42.008 42.059 0.083 0.000 0.896 99 L HN 0.081 nan 8.230 nan 0.000 0.432 100 R N -0.661 119.868 120.500 0.049 0.000 2.083 100 R HA -0.180 4.161 4.340 0.001 0.000 0.237 100 R C 2.373 178.703 176.300 0.050 0.000 1.137 100 R CA 1.783 57.902 56.100 0.033 0.000 0.951 100 R CB -0.371 29.932 30.300 0.005 0.000 0.851 100 R HN 0.402 nan 8.270 nan 0.000 0.434 101 R N 0.098 120.620 120.500 0.038 0.000 2.096 101 R HA -0.066 4.274 4.340 0.001 0.000 0.235 101 R C 2.326 178.697 176.300 0.119 0.000 1.127 101 R CA 1.191 57.322 56.100 0.051 0.000 0.968 101 R CB -0.314 29.983 30.300 -0.004 0.000 0.861 101 R HN 0.223 nan 8.270 nan 0.000 0.440 102 A N 0.765 123.666 122.820 0.135 0.000 1.877 102 A HA -0.123 4.197 4.320 0.001 0.000 0.216 102 A C 2.352 180.063 177.584 0.212 0.000 1.186 102 A CA 1.448 53.597 52.037 0.187 0.000 0.620 102 A CB -0.589 18.514 19.000 0.171 0.000 0.822 102 A HN 0.111 nan 8.150 nan 0.000 0.443 103 V N -0.010 120.012 119.914 0.180 0.000 2.407 103 V HA -0.175 3.946 4.120 0.001 0.000 0.248 103 V C 2.795 178.982 176.094 0.155 0.000 1.055 103 V CA 1.906 64.323 62.300 0.196 0.000 1.049 103 V CB -1.446 30.469 31.823 0.152 0.000 0.662 103 V HN 0.629 nan 8.190 nan 0.000 0.455 104 G N -0.920 107.961 108.800 0.135 0.000 2.418 104 G HA2 -0.308 3.653 3.960 0.001 0.000 0.217 104 G HA3 -0.308 3.653 3.960 0.001 0.000 0.217 104 G C 1.545 176.538 174.900 0.156 0.000 1.158 104 G CA 0.954 46.126 45.100 0.120 0.000 0.771 104 G HN 0.469 nan 8.290 nan 0.000 0.545 105 F N 0.880 120.852 119.950 0.037 0.000 2.146 105 F HA 0.053 4.580 4.527 0.001 0.000 0.298 105 F C 2.294 178.108 175.800 0.023 0.000 1.096 105 F CA 0.873 58.889 58.000 0.027 0.000 1.275 105 F CB -0.391 38.626 39.000 0.028 0.000 1.008 105 F HN 0.103 nan 8.300 nan 0.000 0.480 106 L N 0.915 122.135 121.223 -0.005 0.000 2.013 106 L HA -0.237 4.104 4.340 0.001 0.000 0.212 106 L C 2.181 178.982 176.870 -0.114 0.000 1.073 106 L CA 2.068 56.848 54.840 -0.100 0.000 0.753 106 L CB -1.049 41.021 42.059 0.017 0.000 0.890 106 L HN 0.247 nan 8.230 nan 0.000 0.432 107 E N -0.689 119.493 120.200 -0.029 0.000 2.110 107 E HA -0.250 4.101 4.350 0.001 0.000 0.193 107 E C 2.039 178.597 176.600 -0.071 0.000 0.988 107 E CA 1.476 57.863 56.400 -0.022 0.000 0.804 107 E CB -0.135 29.580 29.700 0.024 0.000 0.745 107 E HN 0.644 nan 8.360 nan 0.000 0.458 108 E N 0.699 120.835 120.200 -0.107 0.000 2.051 108 E HA -0.177 4.173 4.350 0.001 0.000 0.192 108 E C 2.230 178.713 176.600 -0.195 0.000 0.991 108 E CA 0.792 57.115 56.400 -0.128 0.000 0.799 108 E CB -0.079 29.550 29.700 -0.117 0.000 0.748 108 E HN 0.229 nan 8.360 nan 0.000 0.449 109 L N 0.646 121.672 121.223 -0.329 0.000 2.012 109 L HA -0.212 4.128 4.340 0.001 0.000 0.210 109 L C 2.569 179.339 176.870 -0.167 0.000 1.073 109 L CA 0.972 55.635 54.840 -0.294 0.000 0.748 109 L CB -0.456 41.379 42.059 -0.373 0.000 0.891 109 L HN 0.073 nan 8.230 nan 0.000 0.431 110 R N 0.076 120.494 120.500 -0.136 0.000 2.096 110 R HA -0.164 4.176 4.340 0.001 0.000 0.235 110 R C 2.040 178.300 176.300 -0.068 0.000 1.127 110 R CA 1.185 57.231 56.100 -0.090 0.000 0.968 110 R CB -0.616 29.643 30.300 -0.068 0.000 0.861 110 R HN 0.504 nan 8.270 nan 0.000 0.440 111 E N 0.445 120.606 120.200 -0.065 0.000 2.072 111 E HA -0.139 4.212 4.350 0.001 0.000 0.191 111 E C 1.951 178.523 176.600 -0.047 0.000 0.985 111 E CA 0.938 57.311 56.400 -0.045 0.000 0.801 111 E CB 0.042 29.721 29.700 -0.036 0.000 0.750 111 E HN 0.226 nan 8.360 nan 0.000 0.452 112 M N 0.441 120.003 119.600 -0.062 0.000 2.065 112 M HA -0.214 4.266 4.480 0.001 0.000 0.259 112 M C 2.318 178.589 176.300 -0.048 0.000 1.069 112 M CA 1.759 57.026 55.300 -0.054 0.000 1.110 112 M CB -0.331 32.227 32.600 -0.070 0.000 1.328 112 M HN 0.114 nan 8.290 nan 0.000 0.405 113 E N 0.459 120.624 120.200 -0.058 0.000 2.049 113 E HA -0.237 4.113 4.350 0.001 0.000 0.198 113 E C 1.849 178.426 176.600 -0.037 0.000 1.007 113 E CA 1.576 57.946 56.400 -0.050 0.000 0.809 113 E CB 0.044 29.709 29.700 -0.059 0.000 0.749 113 E HN 0.386 nan 8.360 nan 0.000 0.450 114 K N 0.049 120.428 120.400 -0.035 0.000 2.283 114 K HA -0.050 4.270 4.320 0.001 0.000 0.202 114 K C 1.162 177.749 176.600 -0.021 0.000 1.048 114 K CA 0.652 56.923 56.287 -0.026 0.000 0.948 114 K CB 0.101 32.587 32.500 -0.023 0.000 0.742 114 K HN 0.072 nan 8.250 nan 0.000 0.458 115 N N -0.178 118.508 118.700 -0.023 0.000 2.336 115 N HA 0.018 4.759 4.740 0.001 0.000 0.189 115 N C 0.699 176.199 175.510 -0.017 0.000 1.113 115 N CA 0.783 53.822 53.050 -0.018 0.000 0.858 115 N CB 1.164 39.641 38.487 -0.017 0.000 0.970 115 N HN 0.317 nan 8.380 nan 0.000 0.471 116 G N 0.831 109.619 108.800 -0.020 0.000 2.143 116 G HA2 -0.272 3.688 3.960 0.001 0.000 0.249 116 G HA3 -0.272 3.688 3.960 0.001 0.000 0.249 116 G C -0.160 174.729 174.900 -0.018 0.000 0.981 116 G CA -0.021 45.068 45.100 -0.018 0.000 0.665 116 G HN 0.406 nan 8.290 nan 0.000 0.528 117 E N 0.179 120.366 120.200 -0.022 0.000 2.283 117 E HA 0.542 4.893 4.350 0.001 0.000 0.271 117 E C -0.002 176.583 176.600 -0.025 0.000 1.031 117 E CA -0.270 56.117 56.400 -0.020 0.000 0.868 117 E CB 0.954 30.642 29.700 -0.021 0.000 1.094 117 E HN 0.080 nan 8.360 nan 0.000 0.401 118 T N 1.971 116.513 114.554 -0.020 0.000 2.799 118 T HA 0.320 4.671 4.350 0.001 0.000 0.286 118 T C -0.111 174.573 174.700 -0.026 0.000 0.973 118 T CA -0.503 61.584 62.100 -0.022 0.000 1.035 118 T CB 0.209 69.068 68.868 -0.014 0.000 0.932 118 T HN 0.209 nan 8.240 nan 0.000 0.469 119 I N 3.482 124.031 120.570 -0.036 0.000 2.269 119 I HA 0.305 4.475 4.170 0.001 0.000 0.293 119 I C 0.679 176.778 176.117 -0.030 0.000 1.106 119 I CA 0.171 61.445 61.300 -0.043 0.000 1.248 119 I CB 0.459 38.419 38.000 -0.067 0.000 1.444 119 I HN 0.446 nan 8.210 nan 0.000 0.497 120 S N 0.000 115.692 115.700 -0.014 0.000 2.498 120 S HA 0.000 4.471 4.470 0.001 0.000 0.327 120 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 120 S CB 0.000 63.203 63.200 0.005 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517