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 1wz3_1_B DATA FIRST_RESID 10 DATA SEQUENCE QKIVVHLRAT GGAPILKQSK FKVSGSDKFA NVIDFLRRQL HSDSLFVYVN DATA SEQUENCE SAFSPNPDES VIDLYNNFGF DGKLVVNYAC SMAW 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.002 176.000 0.003 0.000 1.003 10 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 10 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 11 K N 1.816 122.218 120.400 0.004 0.000 2.182 11 K HA 0.762 5.092 4.320 0.017 0.000 0.262 11 K C -0.576 176.031 176.600 0.012 0.000 0.957 11 K CA -0.909 55.382 56.287 0.007 0.000 0.842 11 K CB 1.689 34.192 32.500 0.005 0.000 1.099 11 K HN 0.708 nan 8.250 nan 0.000 0.438 12 I N 2.784 123.365 120.570 0.019 0.000 2.404 12 I HA 0.219 4.399 4.170 0.017 0.000 0.293 12 I C 0.209 176.350 176.117 0.040 0.000 0.992 12 I CA -1.110 60.207 61.300 0.028 0.000 1.149 12 I CB 1.559 39.579 38.000 0.033 0.000 1.315 12 I HN 0.137 nan 8.210 nan 0.000 0.446 13 V N 7.038 126.978 119.914 0.044 0.000 2.455 13 V HA 0.187 4.317 4.120 0.017 0.000 0.273 13 V C 0.288 176.438 176.094 0.093 0.000 1.045 13 V CA -0.383 61.951 62.300 0.056 0.000 0.976 13 V CB 1.368 33.214 31.823 0.037 0.000 0.993 13 V HN 0.424 nan 8.190 nan 0.000 0.475 14 V N 5.296 125.286 119.914 0.127 0.000 2.384 14 V HA 0.307 4.437 4.120 0.017 0.000 0.287 14 V C -0.052 176.192 176.094 0.249 0.000 1.020 14 V CA -0.644 61.755 62.300 0.164 0.000 0.850 14 V CB 1.311 33.204 31.823 0.118 0.000 0.987 14 V HN 0.923 nan 8.190 nan 0.000 0.436 15 H N 5.927 125.064 119.070 0.112 0.000 2.690 15 H HA 0.525 5.088 4.556 0.012 0.000 0.289 15 H C -0.790 174.605 175.328 0.112 0.000 1.089 15 H CA -0.895 55.220 56.048 0.111 0.000 1.299 15 H CB 0.760 30.565 29.762 0.072 0.000 1.405 15 H HN 0.541 nan 8.280 nan 0.000 0.463 16 L N 6.212 127.685 121.223 0.416 0.000 2.290 16 L HA 0.380 4.730 4.340 0.017 0.000 0.284 16 L C 0.258 177.249 176.870 0.202 0.000 1.078 16 L CA -0.188 54.794 54.840 0.238 0.000 0.815 16 L CB 1.055 43.268 42.059 0.256 0.000 1.162 16 L HN 0.563 nan 8.230 nan 0.000 0.435 17 R N 2.541 123.053 120.500 0.020 0.000 2.439 17 R HA 0.636 4.987 4.340 0.017 0.000 0.310 17 R C -0.698 175.602 176.300 0.000 0.000 0.955 17 R CA -0.520 55.572 56.100 -0.013 0.000 0.853 17 R CB 1.907 32.106 30.300 -0.168 0.000 1.171 17 R HN 0.737 nan 8.270 nan 0.000 0.449 18 A N 2.397 125.246 122.820 0.050 0.000 2.354 18 A HA 0.531 4.861 4.320 0.017 0.000 0.269 18 A C 0.019 177.639 177.584 0.060 0.000 1.109 18 A CA -0.120 51.952 52.037 0.058 0.000 0.800 18 A CB 0.806 19.850 19.000 0.073 0.000 1.045 18 A HN 0.810 nan 8.150 nan 0.000 0.489 19 T N -2.183 112.421 114.554 0.084 0.000 2.754 19 T HA 0.598 4.958 4.350 0.017 0.000 0.296 19 T C 0.571 175.331 174.700 0.099 0.000 1.205 19 T CA 0.195 62.353 62.100 0.096 0.000 1.009 19 T CB 0.769 69.723 68.868 0.145 0.000 1.368 19 T HN 2.383 nan 8.240 nan 0.000 0.509 20 G N -0.287 108.556 108.800 0.072 0.000 2.421 20 G HA2 0.214 4.184 3.960 0.017 0.000 0.300 20 G HA3 0.214 4.184 3.960 0.017 0.000 0.300 20 G C 1.389 176.325 174.900 0.059 0.000 0.974 20 G CA 1.059 46.187 45.100 0.046 0.000 1.062 20 G HN 2.524 nan 8.290 nan 0.000 0.514 21 G N -2.076 106.758 108.800 0.056 0.000 2.179 21 G HA2 0.137 4.108 3.960 0.017 0.000 0.260 21 G HA3 0.137 4.108 3.960 0.017 0.000 0.260 21 G C 0.864 175.804 174.900 0.066 0.000 0.977 21 G CA 1.211 46.345 45.100 0.056 0.000 0.641 21 G HN 2.319 nan 8.290 nan 0.000 0.533 22 A N 1.150 124.017 122.820 0.079 0.000 2.371 22 A HA 0.680 5.010 4.320 0.017 0.000 0.257 22 A C -0.928 176.697 177.584 0.068 0.000 1.089 22 A CA -0.463 51.623 52.037 0.081 0.000 0.794 22 A CB 0.250 19.307 19.000 0.096 0.000 1.029 22 A HN 0.344 nan 8.150 nan 0.000 0.488 23 P HA 0.217 nan 4.420 nan 0.000 0.268 23 P C -0.675 176.665 177.300 0.066 0.000 1.205 23 P CA 0.279 63.416 63.100 0.062 0.000 0.771 23 P CB 0.406 32.145 31.700 0.065 0.000 0.858 24 I N 2.607 123.217 120.570 0.067 0.000 2.472 24 I HA 0.205 4.385 4.170 0.017 0.000 0.290 24 I C 0.756 176.924 176.117 0.086 0.000 1.016 24 I CA -0.747 60.600 61.300 0.077 0.000 1.348 24 I CB 0.492 38.533 38.000 0.069 0.000 1.417 24 I HN 0.127 nan 8.210 nan 0.000 0.521 25 L N 5.964 127.255 121.223 0.113 0.000 2.325 25 L HA 0.294 4.644 4.340 0.017 0.000 0.279 25 L C 1.416 178.352 176.870 0.111 0.000 1.054 25 L CA -0.388 54.532 54.840 0.133 0.000 0.804 25 L CB 1.457 43.648 42.059 0.220 0.000 1.200 25 L HN 0.645 nan 8.230 nan 0.000 0.436 26 K N 1.719 122.172 120.400 0.088 0.000 2.009 26 K HA -0.183 4.147 4.320 0.017 0.000 0.210 26 K C 0.647 177.265 176.600 0.030 0.000 1.049 26 K CA 1.445 57.763 56.287 0.052 0.000 0.929 26 K CB 0.185 32.709 32.500 0.041 0.000 0.714 26 K HN 0.563 nan 8.250 nan 0.000 0.440 27 Q N 0.270 120.086 119.800 0.027 0.000 2.368 27 Q HA 0.188 4.538 4.340 0.017 0.000 0.263 27 Q C -0.853 175.129 176.000 -0.030 0.000 1.009 27 Q CA 0.016 55.767 55.803 -0.085 0.000 0.818 27 Q CB 1.922 30.543 28.738 -0.195 0.000 1.239 27 Q HN 0.081 nan 8.270 nan 0.000 0.464 28 S N 2.217 117.925 115.700 0.013 0.000 2.578 28 S HA 0.319 4.799 4.470 0.017 0.000 0.231 28 S C -0.236 174.505 174.600 0.236 0.000 0.994 28 S CA 0.239 58.619 58.200 0.299 0.000 0.956 28 S CB 0.163 63.533 63.200 0.284 0.000 0.870 28 S HN 0.632 nan 8.310 nan 0.000 0.494 29 K N 1.184 121.441 120.400 -0.239 0.000 2.235 29 K HA 0.762 5.092 4.320 0.017 0.000 0.266 29 K C -0.947 175.355 176.600 -0.497 0.000 0.980 29 K CA -0.331 55.846 56.287 -0.184 0.000 0.849 29 K CB 0.448 32.811 32.500 -0.227 0.000 1.098 29 K HN 0.176 nan 8.250 nan 0.000 0.445 30 F N 0.306 120.218 119.950 -0.062 0.000 2.613 30 F HA 0.522 5.059 4.527 0.016 0.000 0.314 30 F C 0.326 176.080 175.800 -0.076 0.000 1.075 30 F CA -1.168 56.773 58.000 -0.097 0.000 0.945 30 F CB 2.696 41.583 39.000 -0.190 0.000 1.310 30 F HN 0.322 nan 8.300 nan 0.000 0.467 31 K N 1.812 122.278 120.400 0.109 0.000 2.265 31 K HA 0.712 5.042 4.320 0.017 0.000 0.267 31 K C -1.410 175.213 176.600 0.038 0.000 0.994 31 K CA -0.567 55.751 56.287 0.050 0.000 0.860 31 K CB 2.083 34.592 32.500 0.015 0.000 1.099 31 K HN 0.371 nan 8.250 nan 0.000 0.448 32 V N 1.796 121.724 119.914 0.023 0.000 2.680 32 V HA 0.200 4.330 4.120 0.017 0.000 0.309 32 V C -0.061 176.035 176.094 0.002 0.000 1.052 32 V CA -0.927 61.369 62.300 -0.006 0.000 0.908 32 V CB 2.116 33.923 31.823 -0.028 0.000 1.001 32 V HN 0.733 nan 8.190 nan 0.000 0.431 33 S N 2.884 118.582 115.700 -0.004 0.000 2.525 33 S HA 0.149 4.629 4.470 0.017 0.000 0.285 33 S C 1.464 176.069 174.600 0.009 0.000 1.283 33 S CA 0.288 58.489 58.200 0.002 0.000 1.072 33 S CB 1.185 64.384 63.200 -0.002 0.000 0.867 33 S HN 1.090 nan 8.310 nan 0.000 0.492 34 G N 2.439 111.245 108.800 0.011 0.000 2.450 34 G HA2 -0.236 3.734 3.960 0.017 0.000 0.220 34 G HA3 -0.236 3.734 3.960 0.017 0.000 0.220 34 G C 1.504 176.414 174.900 0.016 0.000 1.130 34 G CA 0.999 46.108 45.100 0.015 0.000 0.760 34 G HN 0.786 nan 8.290 nan 0.000 0.557 35 S N 0.142 115.848 115.700 0.011 0.000 2.515 35 S HA 0.024 4.504 4.470 0.017 0.000 0.231 35 S C 0.410 175.019 174.600 0.015 0.000 0.987 35 S CA 0.256 58.463 58.200 0.011 0.000 0.936 35 S CB 0.017 63.221 63.200 0.006 0.000 0.766 35 S HN 0.264 nan 8.310 nan 0.000 0.528 36 D N 2.577 122.986 120.400 0.016 0.000 2.372 36 D HA 0.282 4.932 4.640 0.017 0.000 0.243 36 D C 0.194 176.517 176.300 0.039 0.000 1.121 36 D CA 0.116 54.125 54.000 0.016 0.000 0.898 36 D CB 0.543 41.342 40.800 -0.000 0.000 1.202 36 D HN 0.044 nan 8.370 nan 0.000 0.428 37 K N 1.508 121.931 120.400 0.038 0.000 2.202 37 K HA 0.058 4.388 4.320 0.017 0.000 0.264 37 K C 0.847 177.512 176.600 0.107 0.000 1.010 37 K CA -0.360 55.971 56.287 0.073 0.000 0.940 37 K CB 0.390 32.922 32.500 0.053 0.000 0.983 37 K HN 0.394 nan 8.250 nan 0.000 0.475 38 F N 2.258 122.204 119.950 -0.006 0.000 2.307 38 F HA -0.193 4.343 4.527 0.016 0.000 0.301 38 F C 1.847 177.645 175.800 -0.003 0.000 1.076 38 F CA 1.476 59.473 58.000 -0.005 0.000 1.383 38 F CB -0.231 38.772 39.000 0.005 0.000 1.055 38 F HN 0.701 nan 8.300 nan 0.000 0.526 39 A N 0.408 123.238 122.820 0.017 0.000 1.986 39 A HA -0.264 4.066 4.320 0.017 0.000 0.220 39 A C 2.152 179.656 177.584 -0.133 0.000 1.171 39 A CA 1.998 53.999 52.037 -0.060 0.000 0.640 39 A CB -0.840 18.160 19.000 0.001 0.000 0.811 39 A HN 0.518 nan 8.150 nan 0.000 0.451 40 N N 0.080 118.708 118.700 -0.120 0.000 2.188 40 N HA -0.110 4.640 4.740 0.017 0.000 0.184 40 N C 1.707 177.114 175.510 -0.173 0.000 1.018 40 N CA 1.635 54.617 53.050 -0.113 0.000 0.858 40 N CB -0.421 38.014 38.487 -0.086 0.000 0.989 40 N HN 0.341 nan 8.380 nan 0.000 0.426 41 V N 1.924 121.642 119.914 -0.327 0.000 2.379 41 V HA -0.123 4.007 4.120 0.017 0.000 0.245 41 V C 2.361 178.256 176.094 -0.332 0.000 1.044 41 V CA 1.016 63.080 62.300 -0.393 0.000 1.036 41 V CB -0.370 31.075 31.823 -0.630 0.000 0.664 41 V HN 0.172 nan 8.190 nan 0.000 0.453 42 I N 0.511 120.804 120.570 -0.461 0.000 2.163 42 I HA -0.249 3.931 4.170 0.017 0.000 0.243 42 I C 2.301 178.333 176.117 -0.143 0.000 1.085 42 I CA 1.754 62.889 61.300 -0.275 0.000 1.347 42 I CB -0.546 37.322 38.000 -0.220 0.000 1.044 42 I HN 0.328 nan 8.210 nan 0.000 0.408 43 D N 0.599 120.928 120.400 -0.117 0.000 2.144 43 D HA -0.215 4.435 4.640 0.017 0.000 0.199 43 D C 1.899 178.160 176.300 -0.066 0.000 0.984 43 D CA 1.182 55.136 54.000 -0.077 0.000 0.834 43 D CB -0.485 40.282 40.800 -0.055 0.000 0.955 43 D HN 0.285 nan 8.370 nan 0.000 0.465 44 F N 1.419 121.252 119.950 -0.196 0.000 2.095 44 F HA -0.149 4.386 4.527 0.014 0.000 0.298 44 F C 2.087 177.769 175.800 -0.197 0.000 1.104 44 F CA 1.232 59.108 58.000 -0.206 0.000 1.232 44 F CB -0.346 38.485 39.000 -0.281 0.000 0.987 44 F HN -0.124 nan 8.300 nan 0.000 0.475 45 L N 0.126 121.245 121.223 -0.173 0.000 2.017 45 L HA -0.208 4.142 4.340 0.017 0.000 0.208 45 L C 2.755 179.477 176.870 -0.247 0.000 1.073 45 L CA 1.184 55.884 54.840 -0.234 0.000 0.745 45 L CB -0.679 41.335 42.059 -0.076 0.000 0.894 45 L HN 0.062 nan 8.230 nan 0.000 0.432 46 R N 0.218 120.611 120.500 -0.178 0.000 2.096 46 R HA -0.155 4.196 4.340 0.017 0.000 0.235 46 R C 2.590 178.763 176.300 -0.212 0.000 1.127 46 R CA 1.712 57.721 56.100 -0.151 0.000 0.968 46 R CB -0.967 29.270 30.300 -0.106 0.000 0.861 46 R HN 0.392 nan 8.270 nan 0.000 0.440 47 R N 1.496 121.841 120.500 -0.259 0.000 2.057 47 R HA -0.049 4.301 4.340 0.017 0.000 0.229 47 R C 2.184 178.204 176.300 -0.467 0.000 1.136 47 R CA 1.131 57.056 56.100 -0.292 0.000 0.952 47 R CB -1.088 29.073 30.300 -0.231 0.000 0.848 47 R HN 0.255 nan 8.270 nan 0.000 0.430 48 Q N 0.378 119.831 119.800 -0.579 0.000 2.167 48 Q HA 0.098 4.448 4.340 0.017 0.000 0.202 48 Q C 1.898 177.513 176.000 -0.641 0.000 0.970 48 Q CA 1.090 56.519 55.803 -0.623 0.000 0.855 48 Q CB 0.121 28.390 28.738 -0.782 0.000 0.911 48 Q HN 0.590 nan 8.270 nan 0.000 0.438 49 L N -0.068 120.861 121.223 -0.491 0.000 2.667 49 L HA 0.134 4.485 4.340 0.017 0.000 0.232 49 L C -0.566 176.240 176.870 -0.107 0.000 1.138 49 L CA -0.207 54.491 54.840 -0.238 0.000 0.921 49 L CB -0.397 41.602 42.059 -0.100 0.000 1.180 49 L HN 0.301 nan 8.230 nan 0.000 0.487 50 H N -1.214 117.808 119.070 -0.080 0.000 2.713 50 H HA -0.171 4.394 4.556 0.015 0.000 0.311 50 H C 0.224 175.526 175.328 -0.043 0.000 1.175 50 H CA 0.718 56.732 56.048 -0.057 0.000 1.143 50 H CB -1.683 28.053 29.762 -0.042 0.000 1.434 50 H HN 0.274 nan 8.280 nan 0.000 0.418 51 S N -0.649 115.053 115.700 0.003 0.000 2.572 51 S HA 0.319 4.799 4.470 0.017 0.000 0.274 51 S C 0.275 174.857 174.600 -0.030 0.000 1.150 51 S CA -0.827 57.375 58.200 0.004 0.000 0.944 51 S CB 1.335 64.545 63.200 0.018 0.000 1.071 51 S HN 0.228 nan 8.310 nan 0.000 0.479 52 D N 2.113 122.496 120.400 -0.029 0.000 2.348 52 D HA 0.081 4.732 4.640 0.017 0.000 0.211 52 D C 1.360 177.621 176.300 -0.065 0.000 0.998 52 D CA 0.783 54.756 54.000 -0.045 0.000 0.873 52 D CB 0.324 41.102 40.800 -0.037 0.000 0.925 52 D HN 0.519 nan 8.370 nan 0.000 0.524 53 S N -0.258 115.401 115.700 -0.068 0.000 2.601 53 S HA 0.208 4.688 4.470 0.017 0.000 0.244 53 S C 0.386 174.892 174.600 -0.157 0.000 1.001 53 S CA -0.617 57.507 58.200 -0.127 0.000 0.984 53 S CB 0.075 63.209 63.200 -0.110 0.000 0.842 53 S HN -0.072 nan 8.310 nan 0.000 0.474 54 L N 2.474 123.656 121.223 -0.069 0.000 2.456 54 L HA 0.417 4.767 4.340 0.017 0.000 0.272 54 L C -0.460 176.414 176.870 0.006 0.000 1.189 54 L CA -0.010 54.843 54.840 0.021 0.000 0.846 54 L CB -0.203 41.879 42.059 0.040 0.000 1.111 54 L HN 0.316 nan 8.230 nan 0.000 0.475 55 F N 3.861 123.879 119.950 0.113 0.000 2.438 55 F HA 0.364 4.901 4.527 0.016 0.000 0.356 55 F C 0.159 176.103 175.800 0.240 0.000 1.099 55 F CA -0.172 57.935 58.000 0.179 0.000 1.185 55 F CB 0.886 40.009 39.000 0.205 0.000 1.115 55 F HN 0.028 nan 8.300 nan 0.000 0.526 56 V N 5.632 125.779 119.914 0.388 0.000 2.349 56 V HA 0.364 4.494 4.120 0.017 0.000 0.284 56 V C -0.849 175.489 176.094 0.407 0.000 1.014 56 V CA -0.869 61.609 62.300 0.297 0.000 0.826 56 V CB 0.407 32.341 31.823 0.187 0.000 1.009 56 V HN 0.633 nan 8.190 nan 0.000 0.431 57 Y N 3.193 123.633 120.300 0.234 0.000 2.605 57 Y HA 0.950 5.510 4.550 0.017 0.000 0.343 57 Y C -0.962 175.022 175.900 0.140 0.000 1.036 57 Y CA -1.458 56.752 58.100 0.184 0.000 1.065 57 Y CB 1.834 40.389 38.460 0.159 0.000 1.288 57 Y HN 0.214 nan 8.280 nan 0.000 0.481 58 V N 1.626 121.690 119.914 0.249 0.000 2.960 58 V HA 0.391 4.522 4.120 0.017 0.000 0.315 58 V C -0.892 175.350 176.094 0.247 0.000 1.087 58 V CA -1.163 61.225 62.300 0.146 0.000 0.982 58 V CB 2.145 33.997 31.823 0.049 0.000 1.039 58 V HN 0.835 nan 8.190 nan 0.000 0.437 59 N N 1.436 120.260 118.700 0.207 0.000 2.438 59 N HA 0.469 5.220 4.740 0.017 0.000 0.282 59 N C -0.297 175.337 175.510 0.205 0.000 1.037 59 N CA 0.065 53.226 53.050 0.185 0.000 0.942 59 N CB 1.917 40.466 38.487 0.103 0.000 1.136 59 N HN 0.721 nan 8.380 nan 0.000 0.481 60 S N 0.670 116.474 115.700 0.172 0.000 2.776 60 S HA 0.899 5.380 4.470 0.017 0.000 0.306 60 S C -1.045 173.594 174.600 0.065 0.000 1.114 60 S CA -0.497 57.848 58.200 0.242 0.000 0.973 60 S CB 1.183 64.503 63.200 0.201 0.000 1.250 60 S HN 0.636 nan 8.310 nan 0.000 0.549 61 A N 0.625 123.499 122.820 0.089 0.000 2.594 61 A HA 0.806 5.136 4.320 0.017 0.000 0.295 61 A C -1.432 176.197 177.584 0.076 0.000 1.071 61 A CA -0.665 51.326 52.037 -0.076 0.000 0.685 61 A CB 0.943 19.745 19.000 -0.329 0.000 1.285 61 A HN 1.414 nan 8.150 nan 0.000 0.405 62 F N -0.792 119.070 119.950 -0.147 0.000 2.654 62 F HA 0.778 5.315 4.527 0.017 0.000 0.308 62 F C -0.618 175.121 175.800 -0.101 0.000 1.108 62 F CA -0.698 57.239 58.000 -0.106 0.000 0.957 62 F CB 1.353 40.272 39.000 -0.136 0.000 1.309 62 F HN 0.317 nan 8.300 nan 0.000 0.446 63 S N 3.330 118.995 115.700 -0.059 0.000 2.422 63 S HA 0.525 5.006 4.470 0.017 0.000 0.298 63 S C -2.510 172.122 174.600 0.055 0.000 1.118 63 S CA -0.961 57.166 58.200 -0.122 0.000 1.083 63 S CB 0.567 63.755 63.200 -0.020 0.000 0.971 63 S HN 0.425 nan 8.310 nan 0.000 0.478 64 P HA 0.132 nan 4.420 nan 0.000 0.269 64 P C -0.249 177.132 177.300 0.136 0.000 1.209 64 P CA -0.350 62.876 63.100 0.210 0.000 0.776 64 P CB 0.440 32.214 31.700 0.123 0.000 0.876 65 N N 2.983 121.774 118.700 0.151 0.000 2.525 65 N HA 0.077 4.827 4.740 0.017 0.000 0.271 65 N C -1.574 173.979 175.510 0.071 0.000 1.194 65 N CA -1.313 51.793 53.050 0.093 0.000 0.964 65 N CB -0.106 38.431 38.487 0.083 0.000 1.126 65 N HN 0.254 nan 8.380 nan 0.000 0.452 66 P HA -0.152 nan 4.420 nan 0.000 0.217 66 P C 0.766 178.088 177.300 0.037 0.000 1.148 66 P CA 1.219 64.340 63.100 0.035 0.000 0.828 66 P CB 0.181 31.896 31.700 0.025 0.000 0.783 67 D N -0.941 119.483 120.400 0.040 0.000 2.355 67 D HA -0.069 4.581 4.640 0.017 0.000 0.218 67 D C 0.241 176.569 176.300 0.047 0.000 1.004 67 D CA 0.277 54.300 54.000 0.037 0.000 0.880 67 D CB -0.386 40.433 40.800 0.032 0.000 0.911 67 D HN 0.216 nan 8.370 nan 0.000 0.528 68 E N 0.949 121.187 120.200 0.065 0.000 2.392 68 E HA 0.148 4.508 4.350 0.017 0.000 0.264 68 E C 0.219 176.863 176.600 0.072 0.000 1.024 68 E CA -0.169 56.280 56.400 0.080 0.000 0.903 68 E CB 0.922 30.697 29.700 0.124 0.000 0.963 68 E HN 0.236 nan 8.360 nan 0.000 0.432 69 S N 1.093 116.834 115.700 0.069 0.000 2.586 69 S HA 0.101 4.582 4.470 0.017 0.000 0.274 69 S C 1.085 175.733 174.600 0.080 0.000 1.281 69 S CA -0.941 57.295 58.200 0.060 0.000 1.035 69 S CB 1.536 64.764 63.200 0.048 0.000 0.962 69 S HN 0.321 nan 8.310 nan 0.000 0.512 70 V N 2.561 122.515 119.914 0.067 0.000 2.343 70 V HA -0.141 3.989 4.120 0.017 0.000 0.247 70 V C 2.262 178.426 176.094 0.116 0.000 1.051 70 V CA 1.913 64.261 62.300 0.081 0.000 1.036 70 V CB -1.001 30.847 31.823 0.042 0.000 0.654 70 V HN 0.920 nan 8.190 nan 0.000 0.451 71 I N 0.664 121.289 120.570 0.092 0.000 2.208 71 I HA -0.236 3.944 4.170 0.017 0.000 0.245 71 I C 2.052 178.248 176.117 0.132 0.000 1.097 71 I CA 1.858 63.231 61.300 0.121 0.000 1.363 71 I CB -0.537 37.508 38.000 0.074 0.000 1.051 71 I HN 0.305 nan 8.210 nan 0.000 0.413 72 D N 0.170 120.622 120.400 0.087 0.000 2.117 72 D HA -0.141 4.509 4.640 0.017 0.000 0.198 72 D C 2.353 178.689 176.300 0.059 0.000 0.982 72 D CA 1.377 55.405 54.000 0.047 0.000 0.828 72 D CB -0.367 40.458 40.800 0.041 0.000 0.967 72 D HN 0.357 nan 8.370 nan 0.000 0.464 73 L N -0.099 121.217 121.223 0.155 0.000 2.042 73 L HA -0.226 4.124 4.340 0.017 0.000 0.210 73 L C 2.488 179.492 176.870 0.223 0.000 1.076 73 L CA 1.077 56.078 54.840 0.269 0.000 0.749 73 L CB -0.435 41.794 42.059 0.283 0.000 0.893 73 L HN 0.084 nan 8.230 nan 0.000 0.432 74 Y N 1.165 121.506 120.300 0.069 0.000 2.163 74 Y HA -0.219 4.341 4.550 0.016 0.000 0.288 74 Y C 2.506 178.395 175.900 -0.019 0.000 1.136 74 Y CA 1.567 59.689 58.100 0.037 0.000 1.147 74 Y CB -0.301 38.171 38.460 0.020 0.000 0.987 74 Y HN 0.198 nan 8.280 nan 0.000 0.509 75 N N 0.603 119.189 118.700 -0.190 0.000 2.166 75 N HA -0.174 4.577 4.740 0.017 0.000 0.186 75 N C 1.270 176.556 175.510 -0.374 0.000 1.019 75 N CA 1.452 54.316 53.050 -0.309 0.000 0.856 75 N CB -0.451 37.955 38.487 -0.136 0.000 0.993 75 N HN 0.479 nan 8.380 nan 0.000 0.426 76 N N 0.005 118.452 118.700 -0.422 0.000 2.207 76 N HA -0.014 4.736 4.740 0.017 0.000 0.182 76 N C 0.572 175.517 175.510 -0.942 0.000 1.020 76 N CA 0.881 53.449 53.050 -0.803 0.000 0.858 76 N CB -0.161 37.588 38.487 -1.229 0.000 0.991 76 N HN 0.256 nan 8.380 nan 0.000 0.427 77 F N -0.296 119.619 119.950 -0.059 0.000 2.772 77 F HA 0.435 4.971 4.527 0.016 0.000 0.316 77 F C 1.306 177.065 175.800 -0.070 0.000 1.114 77 F CA -1.028 56.950 58.000 -0.035 0.000 1.191 77 F CB -0.185 38.870 39.000 0.092 0.000 1.065 77 F HN -0.203 nan 8.300 nan 0.000 0.534 78 G N 0.743 109.493 108.800 -0.084 0.000 2.554 78 G HA2 0.372 4.342 3.960 0.017 0.000 0.238 78 G HA3 0.372 4.342 3.960 0.017 0.000 0.238 78 G C -0.956 173.910 174.900 -0.057 0.000 1.259 78 G CA 0.269 45.316 45.100 -0.090 0.000 0.843 78 G HN 0.229 nan 8.290 nan 0.000 0.582 79 F N -1.590 118.399 119.950 0.066 0.000 2.557 79 F HA 0.640 5.177 4.527 0.017 0.000 0.316 79 F C 0.636 176.487 175.800 0.086 0.000 1.141 79 F CA -0.286 57.743 58.000 0.048 0.000 0.922 79 F CB 0.457 39.488 39.000 0.051 0.000 1.194 79 F HN 1.727 nan 8.300 nan 0.000 0.443 80 D N 1.149 121.586 120.400 0.061 0.000 2.803 80 D HA 0.316 4.966 4.640 0.017 0.000 0.233 80 D C 2.248 178.613 176.300 0.107 0.000 1.182 80 D CA 1.654 55.696 54.000 0.070 0.000 0.726 80 D CB -1.662 39.170 40.800 0.053 0.000 0.987 80 D HN 3.048 nan 8.370 nan 0.000 0.412 81 G N -0.554 108.350 108.800 0.174 0.000 2.168 81 G HA2 -0.080 3.890 3.960 0.017 0.000 0.257 81 G HA3 -0.080 3.890 3.960 0.017 0.000 0.257 81 G C 0.329 175.337 174.900 0.180 0.000 0.997 81 G CA 1.686 46.910 45.100 0.206 0.000 0.708 81 G HN 2.020 nan 8.290 nan 0.000 0.520 82 K N -1.921 118.661 120.400 0.303 0.000 2.578 82 K HA 0.743 5.073 4.320 0.017 0.000 0.287 82 K C -1.630 175.150 176.600 0.300 0.000 1.010 82 K CA -1.385 55.012 56.287 0.182 0.000 0.889 82 K CB 1.471 34.014 32.500 0.073 0.000 1.514 82 K HN 0.570 nan 8.250 nan 0.000 0.424 83 L N 1.619 122.964 121.223 0.203 0.000 2.298 83 L HA 0.371 4.721 4.340 0.017 0.000 0.284 83 L C -1.406 175.522 176.870 0.097 0.000 1.013 83 L CA -0.497 54.466 54.840 0.205 0.000 0.824 83 L CB 1.712 43.897 42.059 0.210 0.000 1.221 83 L HN 0.512 nan 8.230 nan 0.000 0.418 84 V N 6.247 126.202 119.914 0.069 0.000 2.385 84 V HA 0.336 4.466 4.120 0.017 0.000 0.269 84 V C -0.074 176.014 176.094 -0.010 0.000 1.043 84 V CA -0.525 61.789 62.300 0.023 0.000 0.906 84 V CB 1.320 33.145 31.823 0.003 0.000 0.995 84 V HN 0.509 nan 8.190 nan 0.000 0.467 85 V N 6.173 126.088 119.914 0.002 0.000 2.328 85 V HA 0.363 4.493 4.120 0.017 0.000 0.278 85 V C 0.239 176.344 176.094 0.018 0.000 1.021 85 V CA -0.797 61.497 62.300 -0.010 0.000 0.838 85 V CB 1.116 32.948 31.823 0.016 0.000 0.999 85 V HN 0.835 nan 8.190 nan 0.000 0.447 86 N N 4.322 122.987 118.700 -0.059 0.000 2.524 86 N HA 0.526 5.277 4.740 0.017 0.000 0.283 86 N C -0.913 174.596 175.510 -0.001 0.000 1.142 86 N CA -0.164 52.824 53.050 -0.102 0.000 0.984 86 N CB 2.013 40.384 38.487 -0.193 0.000 1.155 86 N HN 0.756 nan 8.380 nan 0.000 0.467 87 Y N -1.937 118.312 120.300 -0.085 0.000 2.571 87 Y HA 0.790 5.351 4.550 0.018 0.000 0.341 87 Y C -1.435 174.434 175.900 -0.052 0.000 1.076 87 Y CA -1.324 56.736 58.100 -0.067 0.000 1.029 87 Y CB 1.037 39.466 38.460 -0.052 0.000 1.308 87 Y HN 0.604 nan 8.280 nan 0.000 0.461 88 A N 0.370 123.265 122.820 0.125 0.000 2.604 88 A HA 0.572 4.902 4.320 0.017 0.000 0.295 88 A C -0.673 176.969 177.584 0.096 0.000 1.067 88 A CA -0.503 51.569 52.037 0.058 0.000 0.683 88 A CB 0.871 19.860 19.000 -0.017 0.000 1.281 88 A HN 1.057 nan 8.150 nan 0.000 0.407 89 C N 0.170 119.517 119.300 0.078 0.000 2.673 89 C HA 0.550 5.021 4.460 0.017 0.000 0.264 89 C C 1.173 176.187 174.990 0.040 0.000 1.304 89 C CA 0.753 59.807 59.018 0.060 0.000 1.727 89 C CB -0.639 27.135 27.740 0.056 0.000 1.932 89 C HN 0.851 nan 8.230 nan 0.000 0.563 90 S N 0.010 115.731 115.700 0.034 0.000 2.603 90 S HA 0.544 5.024 4.470 0.017 0.000 0.274 90 S C -0.995 173.623 174.600 0.030 0.000 1.168 90 S CA -0.456 57.762 58.200 0.030 0.000 0.963 90 S CB 0.497 63.713 63.200 0.026 0.000 1.078 90 S HN 0.276 nan 8.310 nan 0.000 0.477 91 M N 3.526 123.150 119.600 0.041 0.000 2.235 91 M HA 0.607 5.098 4.480 0.017 0.000 0.351 91 M C -0.099 176.250 176.300 0.080 0.000 1.178 91 M CA -0.212 55.121 55.300 0.056 0.000 1.143 91 M CB 1.357 34.004 32.600 0.078 0.000 1.530 91 M HN 0.814 nan 8.290 nan 0.000 0.461 92 A N 3.901 126.777 122.820 0.094 0.000 2.456 92 A HA 0.336 4.666 4.320 0.017 0.000 0.288 92 A C -0.876 176.820 177.584 0.185 0.000 1.042 92 A CA -0.756 51.360 52.037 0.131 0.000 0.738 92 A CB 0.707 19.750 19.000 0.071 0.000 1.266 92 A HN 1.029 nan 8.150 nan 0.000 0.407 93 W N 0.000 121.285 121.300 -0.025 0.000 2.388 93 W HA 0.000 4.670 4.660 0.017 0.000 0.303 93 W CA 0.000 57.329 57.345 -0.026 0.000 1.226 93 W CB 0.000 29.449 29.460 -0.018 0.000 1.126 93 W HN 0.000 nan 8.180 nan 0.000 0.535