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 3cvd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLFQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.419 176.600 -0.301 0.000 1.382 1 E CA 0.000 56.247 56.400 -0.256 0.000 0.976 1 E CB 0.000 29.477 29.700 -0.372 0.000 0.812 2 T N 3.311 117.636 114.554 -0.382 0.000 2.771 2 T HA 0.517 4.868 4.350 0.001 0.000 0.281 2 T C -0.942 173.472 174.700 -0.477 0.000 0.982 2 T CA -0.298 61.629 62.100 -0.289 0.000 0.978 2 T CB 0.057 68.823 68.868 -0.169 0.000 0.930 2 T HN 0.194 nan 8.240 nan 0.000 0.447 3 F N 1.840 121.712 119.950 -0.130 0.000 2.427 3 F HA 0.405 4.934 4.527 0.002 0.000 0.346 3 F C 1.098 176.777 175.800 -0.202 0.000 1.120 3 F CA -0.835 57.076 58.000 -0.148 0.000 1.033 3 F CB 1.346 40.249 39.000 -0.161 0.000 1.126 3 F HN 0.340 nan 8.300 nan 0.000 0.462 4 T N 3.477 118.024 114.554 -0.012 0.000 2.837 4 T HA 0.544 4.895 4.350 0.001 0.000 0.285 4 T C -0.448 174.206 174.700 -0.076 0.000 0.984 4 T CA -0.534 61.522 62.100 -0.074 0.000 1.049 4 T CB 1.347 70.190 68.868 -0.042 0.000 0.947 4 T HN 0.250 nan 8.240 nan 0.000 0.472 5 V N 4.549 124.368 119.914 -0.160 0.000 2.409 5 V HA 0.334 4.455 4.120 0.001 0.000 0.291 5 V C 0.134 176.291 176.094 0.105 0.000 1.020 5 V CA -1.050 61.211 62.300 -0.065 0.000 0.848 5 V CB 1.498 33.164 31.823 -0.261 0.000 0.990 5 V HN 0.760 nan 8.190 nan 0.000 0.430 6 K N 5.245 125.722 120.400 0.129 0.000 2.322 6 K HA 0.461 4.782 4.320 0.001 0.000 0.283 6 K C -0.363 176.338 176.600 0.168 0.000 1.042 6 K CA -0.013 56.348 56.287 0.123 0.000 0.958 6 K CB 0.724 33.259 32.500 0.059 0.000 0.984 6 K HN 0.587 nan 8.250 nan 0.000 0.473 7 M N 2.620 122.278 119.600 0.098 0.000 2.069 7 M HA 0.224 4.705 4.480 0.001 0.000 0.349 7 M C 0.180 176.227 176.300 -0.422 0.000 1.194 7 M CA -0.126 55.041 55.300 -0.222 0.000 1.081 7 M CB 0.955 33.462 32.600 -0.155 0.000 1.500 7 M HN 0.906 nan 8.290 nan 0.000 0.438 8 G N 2.329 110.860 108.800 -0.447 0.000 3.190 8 G HA2 0.097 4.058 3.960 0.001 0.000 0.686 8 G HA3 0.097 4.058 3.960 0.001 0.000 0.686 8 G C -0.570 174.258 174.900 -0.121 0.000 1.033 8 G CA -0.559 44.403 45.100 -0.230 0.000 0.797 8 G HN 1.032 nan 8.290 nan 0.000 0.567 9 A N 1.909 124.657 122.820 -0.120 0.000 2.386 9 A HA 0.593 4.914 4.320 0.001 0.000 0.248 9 A C 1.396 178.938 177.584 -0.070 0.000 1.082 9 A CA 0.787 52.778 52.037 -0.076 0.000 0.789 9 A CB 0.286 19.239 19.000 -0.079 0.000 1.025 9 A HN 0.769 nan 8.150 nan 0.000 0.490 10 D N 0.898 121.272 120.400 -0.042 0.000 2.158 10 D HA -0.140 4.500 4.640 0.001 0.000 0.197 10 D C 1.978 178.248 176.300 -0.050 0.000 0.995 10 D CA 2.187 56.167 54.000 -0.035 0.000 0.846 10 D CB -0.155 40.633 40.800 -0.020 0.000 0.941 10 D HN 0.629 nan 8.370 nan 0.000 0.456 11 S N -0.787 114.877 115.700 -0.061 0.000 2.710 11 S HA 0.311 4.782 4.470 0.001 0.000 0.224 11 S C 1.254 175.789 174.600 -0.107 0.000 0.948 11 S CA 0.292 58.450 58.200 -0.069 0.000 0.949 11 S CB -0.103 63.063 63.200 -0.057 0.000 0.778 11 S HN 0.307 nan 8.310 nan 0.000 0.498 12 G N 1.079 109.791 108.800 -0.146 0.000 2.368 12 G HA2 -0.181 3.779 3.960 0.001 0.000 0.290 12 G HA3 -0.181 3.779 3.960 0.001 0.000 0.290 12 G C -0.480 174.216 174.900 -0.340 0.000 1.098 12 G CA 0.064 45.019 45.100 -0.242 0.000 1.073 12 G HN 0.581 nan 8.290 nan 0.000 0.511 13 L N -0.641 120.386 121.223 -0.327 0.000 2.386 13 L HA 0.581 4.922 4.340 0.001 0.000 0.271 13 L C 0.281 176.934 176.870 -0.361 0.000 0.993 13 L CA -1.205 53.438 54.840 -0.329 0.000 0.819 13 L CB 1.668 43.639 42.059 -0.148 0.000 1.294 13 L HN 0.135 nan 8.230 nan 0.000 0.414 14 F N 1.759 121.625 119.950 -0.140 0.000 2.652 14 F HA 0.370 4.897 4.527 -0.000 0.000 0.352 14 F C 0.895 176.579 175.800 -0.192 0.000 1.259 14 F CA -0.048 57.823 58.000 -0.215 0.000 1.249 14 F CB 0.024 38.865 39.000 -0.263 0.000 1.628 14 F HN 0.626 nan 8.300 nan 0.000 0.654 15 Q N 1.540 121.271 119.800 -0.114 0.000 2.389 15 Q HA 0.572 4.913 4.340 0.001 0.000 0.277 15 Q C -1.284 174.595 176.000 -0.202 0.000 1.082 15 Q CA -0.916 54.824 55.803 -0.104 0.000 0.810 15 Q CB 1.475 30.202 28.738 -0.017 0.000 1.374 15 Q HN 0.318 nan 8.270 nan 0.000 0.422 16 F N 1.109 121.083 119.950 0.040 0.000 2.412 16 F HA 0.571 5.097 4.527 -0.001 0.000 0.348 16 F C 1.126 176.966 175.800 0.067 0.000 1.102 16 F CA 0.602 58.660 58.000 0.096 0.000 1.196 16 F CB 1.764 40.897 39.000 0.222 0.000 1.144 16 F HN 0.793 nan 8.300 nan 0.000 0.541 17 E N 4.667 125.011 120.200 0.239 0.000 2.255 17 E HA 0.455 4.806 4.350 0.001 0.000 0.256 17 E C -3.112 173.551 176.600 0.106 0.000 0.887 17 E CA -2.215 54.261 56.400 0.127 0.000 0.782 17 E CB 1.120 30.857 29.700 0.062 0.000 1.214 17 E HN 0.313 nan 8.360 nan 0.000 0.417 18 P HA 0.384 nan 4.420 nan 0.000 0.278 18 P C 0.747 178.117 177.300 0.118 0.000 1.238 18 P CA 0.269 63.415 63.100 0.077 0.000 0.794 18 P CB 1.911 33.632 31.700 0.036 0.000 0.955 19 A N 3.541 126.427 122.820 0.110 0.000 1.930 19 A HA -0.066 4.255 4.320 0.001 0.000 0.217 19 A C 0.839 178.451 177.584 0.047 0.000 1.175 19 A CA 1.186 53.289 52.037 0.110 0.000 0.627 19 A CB -0.618 18.428 19.000 0.078 0.000 0.815 19 A HN 0.583 nan 8.150 nan 0.000 0.443 20 N N -0.512 118.200 118.700 0.020 0.000 2.372 20 N HA 0.527 5.267 4.740 0.001 0.000 0.291 20 N C -1.456 174.019 175.510 -0.058 0.000 1.024 20 N CA -0.135 52.909 53.050 -0.011 0.000 0.873 20 N CB 2.101 40.575 38.487 -0.020 0.000 1.206 20 N HN -0.038 nan 8.380 nan 0.000 0.486 21 V N 1.286 121.132 119.914 -0.113 0.000 2.638 21 V HA 0.421 4.542 4.120 0.001 0.000 0.306 21 V C -0.135 175.756 176.094 -0.337 0.000 1.052 21 V CA -0.623 61.513 62.300 -0.272 0.000 0.885 21 V CB 2.153 33.763 31.823 -0.355 0.000 0.999 21 V HN 0.585 nan 8.190 nan 0.000 0.424 22 T N 4.598 118.913 114.554 -0.397 0.000 2.795 22 T HA 0.664 5.015 4.350 0.001 0.000 0.282 22 T C -0.248 174.134 174.700 -0.531 0.000 0.980 22 T CA -0.373 61.505 62.100 -0.371 0.000 1.012 22 T CB 1.444 70.177 68.868 -0.225 0.000 0.936 22 T HN 0.771 nan 8.240 nan 0.000 0.457 23 V N 1.245 120.869 119.914 -0.484 0.000 3.074 23 V HA 0.748 4.868 4.120 0.001 0.000 0.314 23 V C -1.169 174.738 176.094 -0.312 0.000 1.117 23 V CA -1.054 61.028 62.300 -0.364 0.000 1.014 23 V CB 1.813 33.397 31.823 -0.398 0.000 1.057 23 V HN 0.874 nan 8.190 nan 0.000 0.438 24 H N 1.063 120.108 119.070 -0.041 0.000 2.616 24 H HA 0.660 5.217 4.556 0.001 0.000 0.353 24 H C -2.696 172.634 175.328 0.002 0.000 1.170 24 H CA -1.735 54.306 56.048 -0.012 0.000 1.212 24 H CB 1.927 31.701 29.762 0.020 0.000 1.653 24 H HN 0.540 nan 8.280 nan 0.000 0.537 25 P HA 0.011 nan 4.420 nan 0.000 0.262 25 P C 0.718 178.066 177.300 0.081 0.000 1.182 25 P CA 1.603 64.754 63.100 0.085 0.000 0.761 25 P CB 0.468 32.225 31.700 0.097 0.000 0.795 26 G N 1.813 110.640 108.800 0.046 0.000 2.213 26 G HA2 -0.179 3.782 3.960 0.001 0.000 0.236 26 G HA3 -0.179 3.782 3.960 0.001 0.000 0.236 26 G C 0.033 174.948 174.900 0.026 0.000 0.991 26 G CA -0.297 44.820 45.100 0.028 0.000 0.629 26 G HN 0.496 nan 8.290 nan 0.000 0.517 27 D N 0.994 121.433 120.400 0.066 0.000 2.344 27 D HA 0.580 5.220 4.640 0.001 0.000 0.244 27 D C 0.429 176.780 176.300 0.085 0.000 1.134 27 D CA 0.636 54.699 54.000 0.104 0.000 0.930 27 D CB 1.076 42.022 40.800 0.245 0.000 1.175 27 D HN 0.099 nan 8.370 nan 0.000 0.437 28 T N 0.265 114.864 114.554 0.074 0.000 2.856 28 T HA 0.466 4.817 4.350 0.001 0.000 0.283 28 T C -0.341 174.397 174.700 0.062 0.000 1.008 28 T CA -0.646 61.469 62.100 0.025 0.000 0.997 28 T CB 1.552 70.387 68.868 -0.055 0.000 0.992 28 T HN -0.038 nan 8.240 nan 0.000 0.454 29 V N 3.325 123.229 119.914 -0.016 0.000 2.417 29 V HA 0.519 4.639 4.120 0.001 0.000 0.291 29 V C -0.009 175.848 176.094 -0.395 0.000 1.024 29 V CA -0.761 61.388 62.300 -0.251 0.000 0.861 29 V CB 1.533 33.092 31.823 -0.441 0.000 0.985 29 V HN 0.733 nan 8.190 nan 0.000 0.436 30 K N 5.290 125.467 120.400 -0.372 0.000 2.394 30 K HA 0.347 4.668 4.320 0.001 0.000 0.260 30 K C -1.183 175.288 176.600 -0.214 0.000 0.967 30 K CA -0.563 55.603 56.287 -0.201 0.000 0.855 30 K CB 1.065 33.510 32.500 -0.092 0.000 1.101 30 K HN 0.632 nan 8.250 nan 0.000 0.433 31 W N 4.243 125.554 121.300 0.019 0.000 2.351 31 W HA 0.365 5.025 4.660 -0.001 0.000 0.311 31 W C -0.401 176.163 176.519 0.074 0.000 1.168 31 W CA -0.852 56.537 57.345 0.073 0.000 1.200 31 W CB 1.746 31.267 29.460 0.101 0.000 1.221 31 W HN 0.203 nan 8.180 nan 0.000 0.519 32 V N 5.376 125.447 119.914 0.262 0.000 2.531 32 V HA 0.205 4.325 4.120 0.001 0.000 0.301 32 V C -0.346 175.849 176.094 0.169 0.000 1.034 32 V CA -0.767 61.638 62.300 0.174 0.000 0.865 32 V CB 1.646 33.531 31.823 0.103 0.000 0.995 32 V HN 0.450 nan 8.190 nan 0.000 0.424 33 N N 5.063 123.856 118.700 0.155 0.000 2.416 33 N HA 0.164 4.904 4.740 0.001 0.000 0.265 33 N C 0.414 176.001 175.510 0.129 0.000 1.195 33 N CA 0.484 53.630 53.050 0.161 0.000 0.943 33 N CB 0.794 39.375 38.487 0.157 0.000 1.115 33 N HN 0.824 nan 8.380 nan 0.000 0.481 34 N N 2.975 121.743 118.700 0.113 0.000 2.638 34 N HA 0.174 4.914 4.740 0.001 0.000 0.220 34 N C -0.870 174.686 175.510 0.077 0.000 1.031 34 N CA 1.144 54.238 53.050 0.075 0.000 1.062 34 N CB 0.401 38.911 38.487 0.039 0.000 1.406 34 N HN 0.286 nan 8.380 nan 0.000 0.495 35 K N 0.361 120.813 120.400 0.086 0.000 2.477 35 K HA 0.365 4.686 4.320 0.001 0.000 0.255 35 K C -0.523 176.163 176.600 0.143 0.000 0.952 35 K CA -0.743 55.583 56.287 0.066 0.000 0.826 35 K CB 2.052 34.542 32.500 -0.016 0.000 1.331 35 K HN 0.266 nan 8.250 nan 0.000 0.437 36 L N 0.161 121.424 121.223 0.067 0.000 3.533 36 L HA -0.186 4.154 4.340 0.001 0.000 0.477 36 L C -1.996 174.880 176.870 0.010 0.000 1.306 36 L CA -0.307 54.572 54.840 0.065 0.000 0.850 36 L CB -1.428 40.570 42.059 -0.102 0.000 1.654 36 L HN 0.384 nan 8.230 nan 0.000 0.863 37 P HA 0.214 nan 4.420 nan 0.000 0.271 37 P C -2.283 174.871 177.300 -0.243 0.000 1.244 37 P CA -0.788 62.102 63.100 -0.351 0.000 0.793 37 P CB 0.046 31.679 31.700 -0.111 0.000 0.984 38 P HA 0.298 nan 4.420 nan 0.000 0.281 38 P C -0.719 176.146 177.300 -0.724 0.000 1.264 38 P CA 0.066 62.627 63.100 -0.898 0.000 0.824 38 P CB 0.873 31.742 31.700 -1.385 0.000 1.092 39 H N 0.483 119.437 119.070 -0.194 0.000 2.821 39 H HA 0.440 4.997 4.556 0.002 0.000 0.373 39 H C 0.062 175.333 175.328 -0.096 0.000 1.165 39 H CA -0.325 55.679 56.048 -0.074 0.000 1.154 39 H CB 2.206 31.947 29.762 -0.034 0.000 1.765 39 H HN 0.550 nan 8.280 nan 0.000 0.549 40 N N 0.672 119.421 118.700 0.082 0.000 2.902 40 N HA 0.414 5.154 4.740 0.001 0.000 0.268 40 N C -1.312 174.184 175.510 -0.024 0.000 1.450 40 N CA -0.761 52.288 53.050 -0.002 0.000 0.819 40 N CB 1.424 39.892 38.487 -0.033 0.000 1.540 40 N HN 0.514 nan 8.380 nan 0.000 0.545 41 I N 0.355 120.804 120.570 -0.202 0.000 2.517 41 I HA 0.338 4.509 4.170 0.001 0.000 0.280 41 I C -1.081 174.762 176.117 -0.456 0.000 1.061 41 I CA -0.374 60.672 61.300 -0.424 0.000 1.091 41 I CB 1.327 38.863 38.000 -0.774 0.000 1.205 41 I HN 0.279 nan 8.210 nan 0.000 0.459 42 L N 5.929 126.803 121.223 -0.582 0.000 2.341 42 L HA 0.575 4.915 4.340 0.001 0.000 0.278 42 L C -1.106 175.484 176.870 -0.467 0.000 1.005 42 L CA -0.549 53.970 54.840 -0.535 0.000 0.818 42 L CB 1.646 43.191 42.059 -0.856 0.000 1.259 42 L HN 0.356 nan 8.230 nan 0.000 0.418 43 F N 0.977 120.941 119.950 0.023 0.000 2.402 43 F HA 0.257 4.785 4.527 0.001 0.000 0.355 43 F C 0.472 176.377 175.800 0.174 0.000 1.123 43 F CA -0.783 57.319 58.000 0.170 0.000 1.021 43 F CB 1.216 40.331 39.000 0.191 0.000 1.160 43 F HN 0.425 nan 8.300 nan 0.000 0.451 44 D N 2.375 123.002 120.400 0.378 0.000 2.382 44 D HA -0.032 4.609 4.640 0.001 0.000 0.240 44 D C 1.221 177.642 176.300 0.202 0.000 1.146 44 D CA -0.013 54.146 54.000 0.264 0.000 0.897 44 D CB 0.890 41.816 40.800 0.210 0.000 1.197 44 D HN 0.627 nan 8.370 nan 0.000 0.432 45 D N 2.339 122.820 120.400 0.135 0.000 2.182 45 D HA -0.219 4.422 4.640 0.001 0.000 0.201 45 D C 0.689 177.029 176.300 0.067 0.000 0.986 45 D CA 1.115 55.169 54.000 0.090 0.000 0.847 45 D CB -0.108 40.728 40.800 0.059 0.000 0.942 45 D HN 0.417 nan 8.370 nan 0.000 0.467 46 K N -0.238 120.202 120.400 0.065 0.000 2.437 46 K HA 0.097 4.418 4.320 0.001 0.000 0.198 46 K C 0.949 177.577 176.600 0.046 0.000 1.024 46 K CA 0.006 56.317 56.287 0.040 0.000 1.148 46 K CB 0.516 33.032 32.500 0.027 0.000 0.860 46 K HN 0.056 nan 8.250 nan 0.000 0.515 47 Q N 0.343 120.195 119.800 0.086 0.000 2.159 47 Q HA 0.092 4.433 4.340 0.001 0.000 0.217 47 Q C 0.252 176.309 176.000 0.096 0.000 0.818 47 Q CA 0.106 55.976 55.803 0.112 0.000 1.008 47 Q CB 1.082 29.932 28.738 0.188 0.000 1.148 47 Q HN 0.170 nan 8.270 nan 0.000 0.491 48 V N -2.693 117.217 119.914 -0.008 0.000 3.046 48 V HA 0.737 4.858 4.120 0.001 0.000 0.316 48 V C -2.835 173.104 176.094 -0.258 0.000 1.104 48 V CA -3.011 59.149 62.300 -0.233 0.000 1.006 48 V CB 1.754 33.471 31.823 -0.176 0.000 1.058 48 V HN -0.184 nan 8.190 nan 0.000 0.440 49 P HA 0.316 nan 4.420 nan 0.000 0.265 49 P C 0.954 178.184 177.300 -0.118 0.000 1.193 49 P CA 1.823 64.792 63.100 -0.219 0.000 0.765 49 P CB 0.738 32.313 31.700 -0.208 0.000 0.823 50 G N 3.352 112.110 108.800 -0.070 0.000 2.189 50 G HA2 -0.175 3.786 3.960 0.001 0.000 0.267 50 G HA3 -0.175 3.786 3.960 0.001 0.000 0.267 50 G C 0.657 175.537 174.900 -0.034 0.000 0.975 50 G CA 0.463 45.538 45.100 -0.042 0.000 0.644 50 G HN 1.004 nan 8.290 nan 0.000 0.537 51 A N -1.553 121.243 122.820 -0.040 0.000 2.791 51 A HA 0.023 4.343 4.320 0.001 0.000 0.292 51 A C 1.085 178.663 177.584 -0.010 0.000 1.487 51 A CA 1.875 53.901 52.037 -0.017 0.000 0.760 51 A CB -1.832 17.163 19.000 -0.008 0.000 1.031 51 A HN 2.316 nan 8.150 nan 0.000 0.503 52 S N -0.670 115.018 115.700 -0.021 0.000 2.405 52 S HA 0.368 4.839 4.470 0.001 0.000 0.291 52 S C 1.175 175.776 174.600 0.001 0.000 1.137 52 S CA 0.343 58.534 58.200 -0.015 0.000 1.061 52 S CB 0.705 63.888 63.200 -0.029 0.000 1.001 52 S HN 0.599 nan 8.310 nan 0.000 0.507 53 K N 3.031 123.437 120.400 0.010 0.000 2.097 53 K HA -0.113 4.207 4.320 0.001 0.000 0.206 53 K C 2.138 178.746 176.600 0.013 0.000 1.049 53 K CA 1.622 57.922 56.287 0.023 0.000 0.933 53 K CB -0.250 32.264 32.500 0.022 0.000 0.717 53 K HN 0.650 nan 8.250 nan 0.000 0.442 54 E N 0.741 120.938 120.200 -0.004 0.000 2.058 54 E HA -0.204 4.147 4.350 0.001 0.000 0.194 54 E C 1.892 178.476 176.600 -0.027 0.000 0.997 54 E CA 1.411 57.801 56.400 -0.017 0.000 0.801 54 E CB -0.532 29.152 29.700 -0.027 0.000 0.746 54 E HN 0.434 nan 8.360 nan 0.000 0.450 55 L N 0.620 121.822 121.223 -0.036 0.000 2.027 55 L HA 0.175 4.516 4.340 0.001 0.000 0.206 55 L C 2.569 179.426 176.870 -0.021 0.000 1.074 55 L CA 2.578 57.385 54.840 -0.055 0.000 0.745 55 L CB -1.306 40.723 42.059 -0.050 0.000 0.898 55 L HN 0.325 nan 8.230 nan 0.000 0.433 56 A N -0.809 122.023 122.820 0.020 0.000 1.902 56 A HA -0.218 4.103 4.320 0.001 0.000 0.217 56 A C 1.984 179.629 177.584 0.101 0.000 1.181 56 A CA 1.914 54.000 52.037 0.081 0.000 0.623 56 A CB -0.843 18.244 19.000 0.145 0.000 0.818 56 A HN 0.537 nan 8.150 nan 0.000 0.443 57 D N -0.470 119.966 120.400 0.061 0.000 2.144 57 D HA -0.068 4.572 4.640 0.001 0.000 0.200 57 D C 2.139 178.459 176.300 0.033 0.000 0.978 57 D CA 1.384 55.414 54.000 0.049 0.000 0.833 57 D CB -0.234 40.580 40.800 0.024 0.000 0.961 57 D HN 0.299 nan 8.370 nan 0.000 0.470 58 K N 0.075 120.481 120.400 0.011 0.000 2.147 58 K HA 0.030 4.351 4.320 0.001 0.000 0.205 58 K C 2.303 178.933 176.600 0.050 0.000 1.049 58 K CA 0.335 56.626 56.287 0.007 0.000 0.936 58 K CB -0.460 32.021 32.500 -0.031 0.000 0.722 58 K HN 0.319 nan 8.250 nan 0.000 0.446 59 L N 0.259 121.507 121.223 0.042 0.000 2.375 59 L HA 0.124 4.464 4.340 0.001 0.000 0.215 59 L C 0.893 177.936 176.870 0.289 0.000 1.108 59 L CA 0.112 55.002 54.840 0.084 0.000 0.830 59 L CB -0.141 41.764 42.059 -0.257 0.000 0.959 59 L HN 0.067 nan 8.230 nan 0.000 0.457 60 S N -0.232 115.628 115.700 0.266 0.000 2.549 60 S HA 0.003 4.474 4.470 0.001 0.000 0.283 60 S C 0.179 174.746 174.600 -0.055 0.000 1.320 60 S CA -0.101 58.224 58.200 0.208 0.000 1.058 60 S CB 0.160 63.437 63.200 0.128 0.000 0.882 60 S HN 0.193 nan 8.310 nan 0.000 0.498 61 H N 2.591 121.460 119.070 -0.335 0.000 2.572 61 H HA 0.253 4.809 4.556 0.001 0.000 0.248 61 H C 1.031 176.174 175.328 -0.308 0.000 1.397 61 H CA -0.364 55.379 56.048 -0.509 0.000 1.319 61 H CB 0.100 29.288 29.762 -0.957 0.000 1.452 61 H HN 0.688 nan 8.280 nan 0.000 0.535 62 S N 2.263 117.841 115.700 -0.204 0.000 2.453 62 S HA -0.046 4.425 4.470 0.001 0.000 0.231 62 S C 0.773 175.324 174.600 -0.081 0.000 1.005 62 S CA 0.128 58.254 58.200 -0.124 0.000 0.949 62 S CB 0.107 63.243 63.200 -0.108 0.000 0.774 62 S HN 0.602 nan 8.310 nan 0.000 0.510 63 Q N 0.926 120.635 119.800 -0.151 0.000 2.392 63 Q HA 0.343 4.684 4.340 0.001 0.000 0.262 63 Q C -0.576 175.495 176.000 0.119 0.000 1.003 63 Q CA -0.027 55.752 55.803 -0.040 0.000 0.888 63 Q CB 0.590 29.254 28.738 -0.122 0.000 1.260 63 Q HN 0.449 nan 8.270 nan 0.000 0.435 64 L N 2.957 124.228 121.223 0.079 0.000 2.331 64 L HA 0.276 4.617 4.340 0.001 0.000 0.278 64 L C -0.082 176.808 176.870 0.033 0.000 1.106 64 L CA -0.003 54.831 54.840 -0.010 0.000 0.824 64 L CB 0.404 42.426 42.059 -0.062 0.000 1.142 64 L HN 0.496 nan 8.230 nan 0.000 0.443 65 M N 3.179 122.727 119.600 -0.087 0.000 2.149 65 M HA 0.286 4.767 4.480 0.001 0.000 0.342 65 M C -0.297 175.924 176.300 -0.132 0.000 1.068 65 M CA -0.003 55.292 55.300 -0.008 0.000 0.991 65 M CB 1.494 34.086 32.600 -0.014 0.000 1.596 65 M HN 0.447 nan 8.290 nan 0.000 0.439 66 F N -0.643 119.331 119.950 0.040 0.000 2.711 66 F HA 0.223 4.751 4.527 0.002 0.000 0.296 66 F C 1.351 177.175 175.800 0.040 0.000 1.096 66 F CA -0.083 57.932 58.000 0.026 0.000 1.280 66 F CB 0.744 39.754 39.000 0.017 0.000 1.060 66 F HN 0.475 nan 8.300 nan 0.000 0.608 67 S N 1.879 117.717 115.700 0.230 0.000 2.525 67 S HA 0.365 4.836 4.470 0.001 0.000 0.278 67 S C -2.536 172.137 174.600 0.122 0.000 1.234 67 S CA -1.900 56.392 58.200 0.154 0.000 1.058 67 S CB 0.655 63.928 63.200 0.122 0.000 0.983 67 S HN -0.231 nan 8.310 nan 0.000 0.495 68 P HA 0.206 nan 4.420 nan 0.000 0.265 68 P C 0.846 178.195 177.300 0.082 0.000 1.193 68 P CA 0.816 63.970 63.100 0.090 0.000 0.765 68 P CB 0.318 32.061 31.700 0.071 0.000 0.823 69 G N 1.690 110.541 108.800 0.084 0.000 2.225 69 G HA2 -0.243 3.718 3.960 0.001 0.000 0.254 69 G HA3 -0.243 3.718 3.960 0.001 0.000 0.254 69 G C 0.144 175.096 174.900 0.086 0.000 0.988 69 G CA -0.178 44.968 45.100 0.077 0.000 0.625 69 G HN 0.581 nan 8.290 nan 0.000 0.527 70 E N 1.163 121.421 120.200 0.096 0.000 2.467 70 E HA 0.408 4.759 4.350 0.001 0.000 0.264 70 E C 0.607 177.273 176.600 0.109 0.000 1.020 70 E CA 0.989 57.449 56.400 0.099 0.000 0.945 70 E CB 0.590 30.350 29.700 0.100 0.000 0.942 70 E HN 0.705 nan 8.360 nan 0.000 0.449 71 S N 1.954 117.724 115.700 0.118 0.000 2.588 71 S HA 0.576 5.047 4.470 0.001 0.000 0.275 71 S C -1.504 173.225 174.600 0.214 0.000 1.130 71 S CA -0.949 57.344 58.200 0.156 0.000 0.855 71 S CB 1.498 64.775 63.200 0.128 0.000 1.116 71 S HN 0.526 nan 8.310 nan 0.000 0.472 72 Y N 0.493 120.859 120.300 0.109 0.000 2.479 72 Y HA 0.562 5.112 4.550 0.000 0.000 0.338 72 Y C -1.245 174.822 175.900 0.279 0.000 1.055 72 Y CA -0.179 58.000 58.100 0.132 0.000 1.023 72 Y CB 1.620 40.069 38.460 -0.018 0.000 1.287 72 Y HN 1.086 nan 8.280 nan 0.000 0.447 73 E N 5.100 125.058 120.200 -0.403 0.000 2.343 73 E HA 0.814 5.164 4.350 0.001 0.000 0.270 73 E C -1.780 174.507 176.600 -0.520 0.000 0.895 73 E CA -0.823 55.391 56.400 -0.310 0.000 0.767 73 E CB 2.674 32.290 29.700 -0.141 0.000 1.248 73 E HN 0.696 nan 8.360 nan 0.000 0.440 74 I N 1.223 121.607 120.570 -0.310 0.000 2.466 74 I HA 0.391 4.561 4.170 0.001 0.000 0.289 74 I C -0.385 175.455 176.117 -0.462 0.000 1.026 74 I CA -0.765 60.274 61.300 -0.435 0.000 1.078 74 I CB 2.673 40.323 38.000 -0.583 0.000 1.249 74 I HN 0.620 nan 8.210 nan 0.000 0.429 75 T N 6.339 120.633 114.554 -0.433 0.000 2.727 75 T HA 0.348 4.698 4.350 0.001 0.000 0.298 75 T C -0.126 174.139 174.700 -0.725 0.000 0.942 75 T CA -0.095 61.786 62.100 -0.365 0.000 0.997 75 T CB -0.130 68.629 68.868 -0.181 0.000 0.917 75 T HN 0.157 nan 8.240 nan 0.000 0.487 76 F N 3.685 123.221 119.950 -0.688 0.000 2.605 76 F HA 0.207 4.736 4.527 0.003 0.000 0.352 76 F C 1.620 177.073 175.800 -0.577 0.000 1.236 76 F CA -0.749 56.563 58.000 -1.146 0.000 1.267 76 F CB -0.437 38.095 39.000 -0.780 0.000 1.632 76 F HN 0.506 nan 8.300 nan 0.000 0.639 77 S N -0.141 115.374 115.700 -0.308 0.000 2.606 77 S HA 0.032 4.503 4.470 0.001 0.000 0.257 77 S C 1.566 176.274 174.600 0.180 0.000 1.327 77 S CA -0.168 58.055 58.200 0.039 0.000 0.984 77 S CB 1.000 64.272 63.200 0.121 0.000 0.941 77 S HN 0.537 nan 8.310 nan 0.000 0.576 78 S N -0.311 115.475 115.700 0.143 0.000 2.469 78 S HA -0.095 4.376 4.470 0.001 0.000 0.238 78 S C 0.632 175.339 174.600 0.178 0.000 0.998 78 S CA 0.914 59.199 58.200 0.142 0.000 0.957 78 S CB -0.640 62.617 63.200 0.095 0.000 0.764 78 S HN 0.740 nan 8.310 nan 0.000 0.514 79 D N 0.415 120.945 120.400 0.218 0.000 2.349 79 D HA 0.224 4.865 4.640 0.001 0.000 0.224 79 D C -0.487 175.916 176.300 0.172 0.000 1.029 79 D CA 0.111 54.208 54.000 0.161 0.000 0.879 79 D CB -0.226 40.635 40.800 0.101 0.000 0.906 79 D HN 0.371 nan 8.370 nan 0.000 0.528 80 F N 1.517 121.512 119.950 0.075 0.000 2.396 80 F HA 0.290 4.818 4.527 0.001 0.000 0.343 80 F C -1.628 174.271 175.800 0.165 0.000 1.104 80 F CA -2.759 55.321 58.000 0.134 0.000 1.161 80 F CB 0.404 39.510 39.000 0.178 0.000 1.146 80 F HN -0.276 nan 8.300 nan 0.000 0.522 81 P HA 0.174 nan 4.420 nan 0.000 0.268 81 P C -0.755 176.732 177.300 0.311 0.000 1.204 81 P CA -0.301 62.939 63.100 0.234 0.000 0.768 81 P CB 0.419 32.196 31.700 0.128 0.000 0.842 82 A N 2.689 125.622 122.820 0.189 0.000 2.425 82 A HA 0.590 4.911 4.320 0.001 0.000 0.242 82 A C 0.895 178.546 177.584 0.112 0.000 1.077 82 A CA 0.949 53.075 52.037 0.149 0.000 0.781 82 A CB -0.687 18.356 19.000 0.072 0.000 1.020 82 A HN 0.845 nan 8.150 nan 0.000 0.494 83 G N -0.556 108.303 108.800 0.098 0.000 2.298 83 G HA2 0.453 4.414 3.960 0.001 0.000 0.309 83 G HA3 0.453 4.414 3.960 0.001 0.000 0.309 83 G C -0.228 174.716 174.900 0.074 0.000 1.279 83 G CA 0.056 45.176 45.100 0.033 0.000 1.042 83 G HN 2.005 nan 8.290 nan 0.000 0.480 84 T N -1.932 112.622 114.554 -0.001 0.000 2.829 84 T HA 0.673 5.024 4.350 0.001 0.000 0.282 84 T C -1.061 173.653 174.700 0.023 0.000 0.990 84 T CA -0.417 61.729 62.100 0.076 0.000 1.028 84 T CB 1.666 70.564 68.868 0.049 0.000 0.951 84 T HN 0.772 nan 8.240 nan 0.000 0.460 85 Y N 1.158 121.564 120.300 0.176 0.000 2.447 85 Y HA 0.423 4.973 4.550 -0.000 0.000 0.325 85 Y C 0.540 176.748 175.900 0.513 0.000 0.976 85 Y CA -0.876 57.438 58.100 0.357 0.000 1.280 85 Y CB 1.386 40.070 38.460 0.374 0.000 1.104 85 Y HN 0.722 nan 8.280 nan 0.000 0.486 86 T N 4.446 119.309 114.554 0.514 0.000 2.795 86 T HA 0.500 4.851 4.350 0.001 0.000 0.282 86 T C -0.865 174.032 174.700 0.329 0.000 0.980 86 T CA -0.502 61.795 62.100 0.327 0.000 1.012 86 T CB 0.373 69.338 68.868 0.162 0.000 0.936 86 T HN 0.500 nan 8.240 nan 0.000 0.457 87 Y N 1.080 121.372 120.300 -0.014 0.000 2.638 87 Y HA 0.822 5.374 4.550 0.004 0.000 0.339 87 Y C -1.242 174.646 175.900 -0.019 0.000 1.084 87 Y CA -1.946 55.967 58.100 -0.311 0.000 1.068 87 Y CB 1.230 39.041 38.460 -1.082 0.000 1.294 87 Y HN 0.732 nan 8.280 nan 0.000 0.480 88 Y N -1.093 119.183 120.300 -0.040 0.000 2.638 88 Y HA 0.607 5.157 4.550 0.001 0.000 0.335 88 Y C -1.565 174.467 175.900 0.220 0.000 1.155 88 Y CA -2.492 55.663 58.100 0.091 0.000 1.046 88 Y CB 0.828 39.310 38.460 0.038 0.000 1.303 88 Y HN 1.061 nan 8.280 nan 0.000 0.460 89 C N 2.817 122.327 119.300 0.351 0.000 2.255 89 C HA 0.790 5.250 4.460 0.001 0.000 0.326 89 C C 1.519 176.613 174.990 0.173 0.000 1.258 89 C CA 0.308 59.452 59.018 0.210 0.000 1.676 89 C CB -0.564 27.326 27.740 0.250 0.000 2.314 89 C HN 1.108 nan 8.230 nan 0.000 0.509 90 A N 7.206 130.048 122.820 0.037 0.000 1.877 90 A HA 0.054 4.375 4.320 0.001 0.000 0.216 90 A C -0.226 177.340 177.584 -0.030 0.000 1.186 90 A CA 1.602 53.697 52.037 0.097 0.000 0.620 90 A CB -1.653 17.373 19.000 0.043 0.000 0.822 90 A HN 0.741 nan 8.150 nan 0.000 0.443 91 P HA -0.141 nan 4.420 nan 0.000 0.217 91 P C 0.447 177.350 177.300 -0.662 0.000 1.148 91 P CA 1.262 64.107 63.100 -0.425 0.000 0.828 91 P CB -0.119 31.250 31.700 -0.551 0.000 0.783 92 H N -2.389 116.610 119.070 -0.118 0.000 2.475 92 H HA 0.262 4.819 4.556 0.001 0.000 0.276 92 H C 1.627 176.920 175.328 -0.059 0.000 1.126 92 H CA -0.221 55.710 56.048 -0.194 0.000 1.023 92 H CB 0.153 29.754 29.762 -0.268 0.000 1.669 92 H HN 0.103 nan 8.280 nan 0.000 0.573 93 R N 0.939 121.473 120.500 0.057 0.000 2.091 93 R HA -0.093 4.248 4.340 0.001 0.000 0.238 93 R C 2.139 178.461 176.300 0.036 0.000 1.136 93 R CA 1.453 57.609 56.100 0.093 0.000 0.959 93 R CB -0.220 30.136 30.300 0.094 0.000 0.856 93 R HN 0.322 nan 8.270 nan 0.000 0.437 94 G N -0.603 108.196 108.800 -0.001 0.000 2.509 94 G HA2 -0.175 3.786 3.960 0.001 0.000 0.218 94 G HA3 -0.175 3.786 3.960 0.001 0.000 0.218 94 G C 1.178 176.088 174.900 0.018 0.000 1.124 94 G CA 0.577 45.675 45.100 -0.005 0.000 0.776 94 G HN 0.454 nan 8.290 nan 0.000 0.547 95 A N -0.240 122.601 122.820 0.035 0.000 2.251 95 A HA 0.491 4.812 4.320 0.001 0.000 0.209 95 A C 1.871 179.507 177.584 0.086 0.000 1.187 95 A CA 1.083 53.168 52.037 0.080 0.000 0.823 95 A CB -0.406 18.672 19.000 0.130 0.000 0.846 95 A HN 1.490 nan 8.150 nan 0.000 0.486 96 G N -0.721 108.121 108.800 0.070 0.000 2.198 96 G HA2 -0.277 3.683 3.960 0.001 0.000 0.257 96 G HA3 -0.277 3.683 3.960 0.001 0.000 0.257 96 G C 0.173 175.131 174.900 0.097 0.000 1.042 96 G CA 0.410 45.551 45.100 0.068 0.000 0.791 96 G HN 0.679 nan 8.290 nan 0.000 0.502 97 M N 1.127 120.801 119.600 0.124 0.000 2.775 97 M HA 0.502 4.982 4.480 0.001 0.000 0.313 97 M C 0.494 176.972 176.300 0.296 0.000 1.429 97 M CA -0.367 55.008 55.300 0.124 0.000 1.494 97 M CB 0.098 32.715 32.600 0.028 0.000 1.274 97 M HN 0.651 nan 8.290 nan 0.000 0.491 98 V N 1.405 121.488 119.914 0.281 0.000 3.130 98 V HA 1.125 5.246 4.120 0.001 0.000 0.310 98 V C -0.388 175.639 176.094 -0.110 0.000 1.158 98 V CA -0.349 62.017 62.300 0.111 0.000 1.029 98 V CB 1.613 33.452 31.823 0.026 0.000 1.057 98 V HN 0.706 nan 8.190 nan 0.000 0.436 99 G N 0.890 109.244 108.800 -0.743 0.000 2.645 99 G HA2 0.706 4.667 3.960 0.001 0.000 0.292 99 G HA3 0.706 4.667 3.960 0.001 0.000 0.292 99 G C -1.830 172.702 174.900 -0.613 0.000 1.415 99 G CA -0.793 43.821 45.100 -0.809 0.000 0.785 99 G HN 1.029 nan 8.290 nan 0.000 0.483 100 K N 0.038 120.356 120.400 -0.138 0.000 2.565 100 K HA 0.497 4.818 4.320 0.001 0.000 0.251 100 K C -1.339 175.378 176.600 0.196 0.000 0.956 100 K CA -0.749 55.605 56.287 0.111 0.000 0.809 100 K CB 1.619 34.146 32.500 0.044 0.000 1.267 100 K HN 0.303 nan 8.250 nan 0.000 0.438 101 I N 3.444 124.192 120.570 0.297 0.000 2.354 101 I HA 0.245 4.416 4.170 0.001 0.000 0.292 101 I C -0.139 175.983 176.117 0.008 0.000 0.989 101 I CA -0.518 60.814 61.300 0.053 0.000 1.188 101 I CB 1.348 39.296 38.000 -0.087 0.000 1.342 101 I HN 0.575 nan 8.210 nan 0.000 0.457 102 T N 5.929 120.410 114.554 -0.121 0.000 2.756 102 T HA 0.416 4.767 4.350 0.001 0.000 0.290 102 T C 0.154 174.720 174.700 -0.222 0.000 0.985 102 T CA -0.377 61.665 62.100 -0.096 0.000 0.955 102 T CB 1.431 70.243 68.868 -0.093 0.000 0.930 102 T HN 0.231 nan 8.240 nan 0.000 0.451 103 V N 4.079 123.908 119.914 -0.143 0.000 2.406 103 V HA 0.534 4.655 4.120 0.001 0.000 0.272 103 V C 0.524 176.526 176.094 -0.153 0.000 1.043 103 V CA 0.113 62.294 62.300 -0.200 0.000 0.915 103 V CB 0.433 32.220 31.823 -0.060 0.000 0.988 103 V HN 1.151 nan 8.190 nan 0.000 0.466 104 E N 0.000 120.015 120.200 -0.308 0.000 2.725 104 E HA 0.000 4.351 4.350 0.001 0.000 0.291 104 E CA 0.000 56.192 56.400 -0.346 0.000 0.976 104 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440