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 2cv5_1_H DATA FIRST_RESID 28 DATA SEQUENCE RSRKESYSVY VYKVLKQVHP DTGISSKAMG IMNSFVNDIF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSA 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 28 R HA 0.000 nan 4.340 nan 0.000 0.208 28 R C 0.000 176.287 176.300 -0.021 0.000 0.893 28 R CA 0.000 56.088 56.100 -0.019 0.000 0.921 28 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 29 S N 1.999 117.687 115.700 -0.019 0.000 2.436 29 S HA -0.027 4.443 4.470 -0.000 0.000 0.208 29 S C 0.452 175.037 174.600 -0.024 0.000 1.063 29 S CA 0.999 59.186 58.200 -0.021 0.000 1.120 29 S CB -0.345 62.844 63.200 -0.018 0.000 1.053 29 S HN 0.651 nan 8.310 nan 0.000 0.407 30 R N 0.615 121.102 120.500 -0.021 0.000 3.374 30 R HA -0.229 4.111 4.340 -0.000 0.000 0.294 30 R C 0.344 176.629 176.300 -0.025 0.000 0.751 30 R CA 2.321 58.408 56.100 -0.021 0.000 1.019 30 R CB -1.391 28.897 30.300 -0.020 0.000 0.685 30 R HN 0.506 nan 8.270 nan 0.000 0.480 31 K N 1.552 121.934 120.400 -0.031 0.000 2.610 31 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 31 K C -1.686 174.884 176.600 -0.049 0.000 0.964 31 K CA -0.106 56.158 56.287 -0.039 0.000 0.859 31 K CB 1.414 33.895 32.500 -0.032 0.000 1.434 31 K HN 0.406 nan 8.250 nan 0.000 0.410 32 E N 0.958 121.116 120.200 -0.070 0.000 2.249 32 E HA 0.781 5.131 4.350 -0.000 0.000 0.263 32 E C -0.706 175.823 176.600 -0.118 0.000 0.950 32 E CA -0.978 55.367 56.400 -0.091 0.000 0.827 32 E CB 1.897 31.532 29.700 -0.109 0.000 1.220 32 E HN 0.594 nan 8.360 nan 0.000 0.411 33 S N 0.126 115.753 115.700 -0.122 0.000 2.819 33 S HA 0.299 4.769 4.470 -0.000 0.000 0.299 33 S C -0.620 173.906 174.600 -0.123 0.000 1.192 33 S CA -0.752 57.381 58.200 -0.112 0.000 0.847 33 S CB 0.275 63.478 63.200 0.005 0.000 1.224 33 S HN 0.568 nan 8.310 nan 0.000 0.537 34 Y N 1.086 121.480 120.300 0.156 0.000 2.485 34 Y HA 0.337 4.887 4.550 0.000 0.000 0.260 34 Y C 2.427 178.455 175.900 0.213 0.000 1.173 34 Y CA 0.048 58.342 58.100 0.325 0.000 1.252 34 Y CB -0.219 38.390 38.460 0.249 0.000 1.123 34 Y HN 0.625 nan 8.280 nan 0.000 0.524 35 S N 0.245 116.052 115.700 0.179 0.000 2.378 35 S HA -0.294 4.176 4.470 -0.000 0.000 0.229 35 S C 2.368 176.986 174.600 0.031 0.000 1.052 35 S CA 2.172 60.433 58.200 0.101 0.000 1.084 35 S CB -1.020 62.201 63.200 0.035 0.000 0.950 35 S HN 0.520 nan 8.310 nan 0.000 0.440 36 V N -0.156 119.634 119.914 -0.206 0.000 2.332 36 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 36 V C 1.939 177.927 176.094 -0.176 0.000 1.055 36 V CA 1.778 63.909 62.300 -0.282 0.000 1.038 36 V CB -1.545 29.964 31.823 -0.523 0.000 0.651 36 V HN 0.500 nan 8.190 nan 0.000 0.450 37 Y N 0.990 121.385 120.300 0.158 0.000 2.200 37 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 37 Y C 2.714 178.704 175.900 0.149 0.000 1.137 37 Y CA 1.428 59.622 58.100 0.156 0.000 1.163 37 Y CB -1.289 37.285 38.460 0.190 0.000 0.988 37 Y HN 0.127 nan 8.280 nan 0.000 0.518 38 V N -1.029 119.064 119.914 0.297 0.000 2.427 38 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 38 V C 1.968 178.140 176.094 0.131 0.000 1.051 38 V CA 1.729 64.149 62.300 0.200 0.000 1.048 38 V CB -0.903 31.037 31.823 0.195 0.000 0.666 38 V HN 0.396 nan 8.190 nan 0.000 0.456 39 Y N 0.892 121.231 120.300 0.064 0.000 2.293 39 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 39 Y C 2.474 178.400 175.900 0.044 0.000 1.137 39 Y CA 1.628 59.750 58.100 0.037 0.000 1.202 39 Y CB -0.011 38.452 38.460 0.005 0.000 0.990 39 Y HN 0.179 nan 8.280 nan 0.000 0.537 40 K N -1.118 119.388 120.400 0.176 0.000 2.103 40 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 40 K C 1.915 178.558 176.600 0.072 0.000 1.052 40 K CA 1.345 57.711 56.287 0.132 0.000 0.945 40 K CB -0.203 32.386 32.500 0.149 0.000 0.722 40 K HN 0.137 nan 8.250 nan 0.000 0.443 41 V N 1.549 121.506 119.914 0.072 0.000 2.453 41 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 41 V C 2.092 178.189 176.094 0.005 0.000 1.048 41 V CA 1.099 63.428 62.300 0.049 0.000 1.049 41 V CB -0.278 31.586 31.823 0.069 0.000 0.672 41 V HN 0.245 nan 8.190 nan 0.000 0.457 42 L N 0.328 121.523 121.223 -0.047 0.000 2.012 42 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 42 L C 2.377 179.194 176.870 -0.089 0.000 1.073 42 L CA 1.997 56.778 54.840 -0.097 0.000 0.748 42 L CB -0.818 41.082 42.059 -0.265 0.000 0.891 42 L HN 0.115 nan 8.230 nan 0.000 0.431 43 K N -0.233 120.096 120.400 -0.118 0.000 2.209 43 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 43 K C 2.098 178.688 176.600 -0.018 0.000 1.048 43 K CA 1.381 57.636 56.287 -0.053 0.000 0.940 43 K CB -0.315 32.187 32.500 0.004 0.000 0.729 43 K HN 0.606 nan 8.250 nan 0.000 0.451 44 Q N 0.170 119.964 119.800 -0.011 0.000 2.172 44 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 44 Q C 1.984 177.954 176.000 -0.051 0.000 0.964 44 Q CA 1.476 57.270 55.803 -0.014 0.000 0.855 44 Q CB 0.135 28.876 28.738 0.005 0.000 0.918 44 Q HN 0.270 nan 8.270 nan 0.000 0.444 45 V N -4.021 115.859 119.914 -0.058 0.000 3.307 45 V HA 0.094 4.214 4.120 -0.000 0.000 0.253 45 V C -0.004 175.829 176.094 -0.434 0.000 1.149 45 V CA 0.566 62.768 62.300 -0.163 0.000 1.112 45 V CB 0.003 31.803 31.823 -0.038 0.000 0.777 45 V HN 0.216 nan 8.190 nan 0.000 0.464 46 H N -0.073 118.969 119.070 -0.047 0.000 2.661 46 H HA 0.389 4.945 4.556 -0.000 0.000 0.243 46 H C -2.527 172.770 175.328 -0.052 0.000 1.410 46 H CA -1.047 54.973 56.048 -0.047 0.000 1.509 46 H CB 1.288 31.017 29.762 -0.055 0.000 1.761 46 H HN 0.115 nan 8.280 nan 0.000 0.576 47 P HA -0.218 nan 4.420 nan 0.000 0.218 47 P C 1.303 178.623 177.300 0.032 0.000 1.146 47 P CA 1.520 64.630 63.100 0.017 0.000 0.820 47 P CB 0.365 32.070 31.700 0.007 0.000 0.778 48 D N -2.569 117.859 120.400 0.046 0.000 2.333 48 D HA -0.019 4.621 4.640 -0.000 0.000 0.208 48 D C 0.282 176.603 176.300 0.035 0.000 0.984 48 D CA 0.688 54.714 54.000 0.043 0.000 0.873 48 D CB -0.670 40.158 40.800 0.046 0.000 0.935 48 D HN 0.073 nan 8.370 nan 0.000 0.521 49 T N 0.018 114.591 114.554 0.032 0.000 2.928 49 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 49 T C 0.361 175.031 174.700 -0.050 0.000 1.008 49 T CA -0.302 61.790 62.100 -0.013 0.000 1.057 49 T CB 1.901 70.740 68.868 -0.049 0.000 1.018 49 T HN 0.235 nan 8.240 nan 0.000 0.493 50 G N 0.371 109.151 108.800 -0.034 0.000 3.209 50 G HA2 0.813 4.773 3.960 -0.000 0.000 0.236 50 G HA3 0.813 4.773 3.960 -0.000 0.000 0.236 50 G C -1.491 173.396 174.900 -0.022 0.000 1.329 50 G CA -0.675 44.421 45.100 -0.006 0.000 1.015 50 G HN 0.782 nan 8.290 nan 0.000 0.571 51 I N 0.133 120.737 120.570 0.057 0.000 2.722 51 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 51 I C 0.303 176.461 176.117 0.068 0.000 1.267 51 I CA -0.744 60.579 61.300 0.038 0.000 1.036 51 I CB 2.135 40.153 38.000 0.030 0.000 1.281 51 I HN 0.751 nan 8.210 nan 0.000 0.423 52 S N 3.948 119.670 115.700 0.037 0.000 2.608 52 S HA 0.109 4.578 4.470 -0.000 0.000 0.261 52 S C 1.128 175.754 174.600 0.044 0.000 1.314 52 S CA 0.407 58.629 58.200 0.036 0.000 0.992 52 S CB 1.619 64.830 63.200 0.019 0.000 0.935 52 S HN 0.740 nan 8.310 nan 0.000 0.564 53 S N 0.840 116.562 115.700 0.036 0.000 2.368 53 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 53 S C 1.769 176.390 174.600 0.035 0.000 1.030 53 S CA 1.465 59.686 58.200 0.036 0.000 0.999 53 S CB -0.614 62.600 63.200 0.024 0.000 0.844 53 S HN 0.755 nan 8.310 nan 0.000 0.459 54 K N 0.739 121.155 120.400 0.028 0.000 2.062 54 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 54 K C 2.441 179.059 176.600 0.030 0.000 1.051 54 K CA 1.044 57.346 56.287 0.026 0.000 0.941 54 K CB -0.376 32.135 32.500 0.018 0.000 0.719 54 K HN 0.392 nan 8.250 nan 0.000 0.440 55 A N 1.351 124.186 122.820 0.024 0.000 1.940 55 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 55 A C 2.126 179.733 177.584 0.037 0.000 1.176 55 A CA 1.664 53.712 52.037 0.018 0.000 0.631 55 A CB -0.421 18.581 19.000 0.004 0.000 0.814 55 A HN 0.266 nan 8.150 nan 0.000 0.446 56 M N 0.455 120.088 119.600 0.054 0.000 2.175 56 M HA 0.026 4.506 4.480 -0.000 0.000 0.264 56 M C 1.899 178.252 176.300 0.087 0.000 1.063 56 M CA 1.703 57.051 55.300 0.080 0.000 1.119 56 M CB -1.058 31.598 32.600 0.095 0.000 1.377 56 M HN 0.271 nan 8.290 nan 0.000 0.415 57 G N 0.157 108.998 108.800 0.069 0.000 2.422 57 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 57 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 57 G C 1.587 176.536 174.900 0.082 0.000 1.146 57 G CA 1.123 46.265 45.100 0.070 0.000 0.769 57 G HN 0.541 nan 8.290 nan 0.000 0.547 58 I N 0.507 121.119 120.570 0.070 0.000 2.252 58 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 58 I C 2.795 178.984 176.117 0.120 0.000 1.102 58 I CA 0.760 62.105 61.300 0.076 0.000 1.385 58 I CB -0.134 37.889 38.000 0.039 0.000 1.064 58 I HN 0.109 nan 8.210 nan 0.000 0.414 59 M N 0.015 119.684 119.600 0.116 0.000 2.159 59 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 59 M C 2.034 178.474 176.300 0.233 0.000 1.063 59 M CA 1.616 57.022 55.300 0.176 0.000 1.110 59 M CB -1.761 30.918 32.600 0.132 0.000 1.374 59 M HN 0.240 nan 8.290 nan 0.000 0.411 60 N N 0.529 119.345 118.700 0.193 0.000 2.043 60 N HA -0.124 4.616 4.740 -0.000 0.000 0.193 60 N C 1.656 177.277 175.510 0.185 0.000 1.037 60 N CA 2.113 55.294 53.050 0.218 0.000 0.851 60 N CB -0.099 38.493 38.487 0.175 0.000 1.027 60 N HN 0.197 nan 8.380 nan 0.000 0.422 61 S N -0.296 115.496 115.700 0.153 0.000 2.359 61 S HA -0.155 4.315 4.470 -0.000 0.000 0.223 61 S C 1.654 176.332 174.600 0.131 0.000 1.039 61 S CA 1.234 59.509 58.200 0.126 0.000 1.042 61 S CB -0.708 62.560 63.200 0.113 0.000 0.915 61 S HN 0.492 nan 8.310 nan 0.000 0.439 62 F N 2.776 122.745 119.950 0.031 0.000 2.063 62 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 62 F C 2.125 177.922 175.800 -0.005 0.000 1.109 62 F CA 1.464 59.471 58.000 0.012 0.000 1.212 62 F CB -0.874 38.127 39.000 0.001 0.000 0.973 62 F HN -0.001 nan 8.300 nan 0.000 0.480 63 V N 1.123 120.907 119.914 -0.216 0.000 2.287 63 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 63 V C 2.364 178.292 176.094 -0.276 0.000 1.053 63 V CA 2.252 64.291 62.300 -0.434 0.000 1.027 63 V CB -0.971 30.545 31.823 -0.512 0.000 0.646 63 V HN 0.407 nan 8.190 nan 0.000 0.447 64 N N 0.176 118.841 118.700 -0.059 0.000 2.104 64 N HA -0.201 4.539 4.740 -0.000 0.000 0.190 64 N C 1.721 177.246 175.510 0.026 0.000 1.024 64 N CA 1.835 54.908 53.050 0.038 0.000 0.853 64 N CB -0.457 38.074 38.487 0.073 0.000 1.008 64 N HN 0.573 nan 8.380 nan 0.000 0.424 65 D N 1.123 121.498 120.400 -0.042 0.000 2.092 65 D HA -0.105 4.535 4.640 -0.000 0.000 0.193 65 D C 1.911 178.159 176.300 -0.086 0.000 0.994 65 D CA 0.730 54.705 54.000 -0.042 0.000 0.828 65 D CB -0.104 40.678 40.800 -0.031 0.000 0.963 65 D HN 0.017 nan 8.370 nan 0.000 0.450 66 I N 0.433 120.853 120.570 -0.251 0.000 2.286 66 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 66 I C 2.361 178.398 176.117 -0.132 0.000 1.115 66 I CA 0.663 61.810 61.300 -0.254 0.000 1.392 66 I CB -1.451 36.254 38.000 -0.491 0.000 1.065 66 I HN 0.071 nan 8.210 nan 0.000 0.418 67 F N 2.292 122.110 119.950 -0.220 0.000 2.069 67 F HA -0.277 4.250 4.527 0.000 0.000 0.298 67 F C 2.601 178.349 175.800 -0.088 0.000 1.113 67 F CA 2.272 60.188 58.000 -0.140 0.000 1.214 67 F CB -0.269 38.670 39.000 -0.101 0.000 0.978 67 F HN 0.068 nan 8.300 nan 0.000 0.474 68 E N 0.342 120.690 120.200 0.246 0.000 2.110 68 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 68 E C 2.328 178.918 176.600 -0.017 0.000 0.988 68 E CA 1.484 57.969 56.400 0.142 0.000 0.804 68 E CB -0.230 29.551 29.700 0.136 0.000 0.745 68 E HN 0.382 nan 8.360 nan 0.000 0.458 69 R N -0.121 120.355 120.500 -0.039 0.000 2.083 69 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 69 R C 2.483 178.724 176.300 -0.100 0.000 1.137 69 R CA 1.749 57.815 56.100 -0.057 0.000 0.951 69 R CB -0.440 29.829 30.300 -0.052 0.000 0.851 69 R HN 0.315 nan 8.270 nan 0.000 0.434 70 I N 0.232 120.704 120.570 -0.163 0.000 2.277 70 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 70 I C 2.649 178.623 176.117 -0.239 0.000 1.094 70 I CA 0.956 62.140 61.300 -0.194 0.000 1.393 70 I CB -0.452 37.410 38.000 -0.231 0.000 1.078 70 I HN 0.156 nan 8.210 nan 0.000 0.417 71 A N 1.162 123.765 122.820 -0.362 0.000 1.908 71 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 71 A C 2.420 179.902 177.584 -0.170 0.000 1.181 71 A CA 2.064 53.902 52.037 -0.331 0.000 0.627 71 A CB -1.491 17.244 19.000 -0.441 0.000 0.818 71 A HN 0.470 nan 8.150 nan 0.000 0.445 72 G N -0.629 108.100 108.800 -0.118 0.000 2.418 72 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 72 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 72 G C 1.482 176.334 174.900 -0.081 0.000 1.158 72 G CA 1.365 46.425 45.100 -0.067 0.000 0.771 72 G HN 0.564 nan 8.290 nan 0.000 0.545 73 E N 0.829 120.977 120.200 -0.087 0.000 2.106 73 E HA 0.095 4.445 4.350 -0.000 0.000 0.192 73 E C 2.661 179.196 176.600 -0.109 0.000 0.984 73 E CA 1.269 57.623 56.400 -0.078 0.000 0.806 73 E CB -0.485 29.182 29.700 -0.056 0.000 0.750 73 E HN 0.284 nan 8.360 nan 0.000 0.458 74 A N -0.131 122.613 122.820 -0.127 0.000 1.933 74 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 74 A C 2.401 179.884 177.584 -0.167 0.000 1.175 74 A CA 1.828 53.782 52.037 -0.138 0.000 0.628 74 A CB -0.970 17.939 19.000 -0.152 0.000 0.814 74 A HN 0.319 nan 8.150 nan 0.000 0.444 75 S N -0.620 114.982 115.700 -0.162 0.000 2.348 75 S HA -0.196 4.274 4.470 -0.000 0.000 0.221 75 S C 2.218 176.689 174.600 -0.216 0.000 1.033 75 S CA 1.575 59.666 58.200 -0.180 0.000 1.010 75 S CB -0.317 62.834 63.200 -0.082 0.000 0.891 75 S HN 0.621 nan 8.310 nan 0.000 0.442 76 R N 0.190 120.552 120.500 -0.229 0.000 2.081 76 R HA 0.020 4.360 4.340 -0.000 0.000 0.235 76 R C 2.426 178.244 176.300 -0.803 0.000 1.131 76 R CA 1.428 57.219 56.100 -0.515 0.000 0.960 76 R CB -0.515 29.492 30.300 -0.487 0.000 0.856 76 R HN 0.405 nan 8.270 nan 0.000 0.436 77 L N 0.037 121.023 121.223 -0.395 0.000 2.012 77 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 77 L C 2.611 179.399 176.870 -0.137 0.000 1.073 77 L CA 1.471 56.208 54.840 -0.173 0.000 0.748 77 L CB -0.481 41.537 42.059 -0.068 0.000 0.891 77 L HN 0.274 nan 8.230 nan 0.000 0.431 78 A N -1.338 121.369 122.820 -0.189 0.000 1.933 78 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 78 A C 2.103 179.592 177.584 -0.158 0.000 1.175 78 A CA 1.421 53.352 52.037 -0.178 0.000 0.628 78 A CB -0.715 18.135 19.000 -0.250 0.000 0.814 78 A HN 0.439 nan 8.150 nan 0.000 0.444 79 H N -1.691 117.283 119.070 -0.160 0.000 2.357 79 H HA -0.113 4.443 4.556 -0.000 0.000 0.301 79 H C 1.980 177.312 175.328 0.006 0.000 1.082 79 H CA 1.753 57.738 56.048 -0.105 0.000 1.342 79 H CB -0.463 29.204 29.762 -0.158 0.000 1.389 79 H HN 0.610 nan 8.280 nan 0.000 0.511 80 Y N 1.134 121.505 120.300 0.118 0.000 2.207 80 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 80 Y C 1.954 177.878 175.900 0.040 0.000 1.156 80 Y CA 0.738 58.874 58.100 0.060 0.000 1.182 80 Y CB -0.500 37.981 38.460 0.036 0.000 0.979 80 Y HN 0.221 nan 8.280 nan 0.000 0.521 81 N N 0.441 119.250 118.700 0.182 0.000 2.313 81 N HA -0.001 4.739 4.740 -0.000 0.000 0.207 81 N C -0.156 175.396 175.510 0.070 0.000 1.141 81 N CA 0.165 53.275 53.050 0.101 0.000 0.830 81 N CB 0.016 38.544 38.487 0.068 0.000 1.008 81 N HN 0.303 nan 8.380 nan 0.000 0.481 82 K N 0.199 120.653 120.400 0.089 0.000 3.035 82 K HA -0.210 4.110 4.320 -0.000 0.000 0.262 82 K C -0.349 176.273 176.600 0.037 0.000 1.024 82 K CA 0.585 56.916 56.287 0.074 0.000 0.748 82 K CB -0.904 31.632 32.500 0.061 0.000 1.247 82 K HN 0.104 nan 8.250 nan 0.000 0.482 83 R N 0.165 120.668 120.500 0.005 0.000 2.460 83 R HA 0.210 4.550 4.340 -0.000 0.000 0.303 83 R C 1.190 177.450 176.300 -0.067 0.000 0.968 83 R CA 0.060 56.144 56.100 -0.028 0.000 0.889 83 R CB 1.220 31.494 30.300 -0.043 0.000 1.123 83 R HN 0.231 nan 8.270 nan 0.000 0.455 84 S N -0.465 115.206 115.700 -0.050 0.000 2.503 84 S HA 0.002 4.472 4.470 -0.000 0.000 0.217 84 S C 0.859 175.408 174.600 -0.085 0.000 0.999 84 S CA 0.166 58.328 58.200 -0.063 0.000 0.914 84 S CB 0.183 63.371 63.200 -0.020 0.000 0.782 84 S HN 0.553 nan 8.310 nan 0.000 0.520 85 T N 0.970 115.479 114.554 -0.074 0.000 2.859 85 T HA 0.638 4.988 4.350 -0.000 0.000 0.281 85 T C -0.695 173.952 174.700 -0.088 0.000 1.005 85 T CA -0.958 61.099 62.100 -0.070 0.000 1.025 85 T CB 0.752 69.595 68.868 -0.042 0.000 0.977 85 T HN 0.261 nan 8.240 nan 0.000 0.458 86 I N 4.974 125.489 120.570 -0.090 0.000 2.304 86 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 86 I C 1.073 177.146 176.117 -0.074 0.000 1.018 86 I CA -0.435 60.806 61.300 -0.098 0.000 1.260 86 I CB 1.408 39.340 38.000 -0.113 0.000 1.390 86 I HN 0.890 nan 8.210 nan 0.000 0.475 87 T N 0.865 115.379 114.554 -0.066 0.000 2.870 87 T HA 0.235 4.585 4.350 -0.000 0.000 0.277 87 T C 1.245 175.911 174.700 -0.056 0.000 1.000 87 T CA -0.062 62.007 62.100 -0.051 0.000 0.982 87 T CB 1.443 70.290 68.868 -0.035 0.000 1.249 87 T HN 0.525 nan 8.240 nan 0.000 0.589 88 S N -0.287 115.386 115.700 -0.045 0.000 2.419 88 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 88 S C 2.058 176.633 174.600 -0.042 0.000 1.016 88 S CA 0.816 58.988 58.200 -0.047 0.000 0.974 88 S CB -0.712 62.468 63.200 -0.033 0.000 0.786 88 S HN 0.763 nan 8.310 nan 0.000 0.492 89 R N 1.244 121.724 120.500 -0.034 0.000 2.081 89 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 89 R C 1.932 178.209 176.300 -0.037 0.000 1.131 89 R CA 1.670 57.752 56.100 -0.029 0.000 0.960 89 R CB -0.183 30.104 30.300 -0.022 0.000 0.856 89 R HN 0.389 nan 8.270 nan 0.000 0.436 90 E N 0.141 120.311 120.200 -0.050 0.000 2.152 90 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 90 E C 1.738 178.295 176.600 -0.073 0.000 0.983 90 E CA 0.719 57.082 56.400 -0.061 0.000 0.818 90 E CB 0.028 29.678 29.700 -0.082 0.000 0.758 90 E HN 0.295 nan 8.360 nan 0.000 0.467 91 I N 0.710 121.231 120.570 -0.080 0.000 2.315 91 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 91 I C 2.392 178.466 176.117 -0.072 0.000 1.117 91 I CA 1.255 62.498 61.300 -0.095 0.000 1.404 91 I CB -1.033 36.904 38.000 -0.105 0.000 1.071 91 I HN 0.239 nan 8.210 nan 0.000 0.419 92 Q N 0.855 120.623 119.800 -0.053 0.000 2.020 92 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 92 Q C 2.169 178.150 176.000 -0.031 0.000 0.982 92 Q CA 2.733 58.513 55.803 -0.038 0.000 0.838 92 Q CB 0.005 28.727 28.738 -0.028 0.000 0.899 92 Q HN 0.404 nan 8.270 nan 0.000 0.423 93 T N 0.700 115.237 114.554 -0.027 0.000 2.759 93 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 93 T C 1.754 176.443 174.700 -0.019 0.000 1.042 93 T CA 1.211 63.301 62.100 -0.016 0.000 1.140 93 T CB -0.436 68.427 68.868 -0.008 0.000 0.864 93 T HN 0.485 nan 8.240 nan 0.000 0.455 94 A N 0.862 123.659 122.820 -0.037 0.000 1.902 94 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 94 A C 2.584 180.144 177.584 -0.041 0.000 1.181 94 A CA 1.345 53.355 52.037 -0.045 0.000 0.623 94 A CB -0.988 17.964 19.000 -0.079 0.000 0.818 94 A HN 0.366 nan 8.150 nan 0.000 0.443 95 V N -0.482 119.406 119.914 -0.043 0.000 2.427 95 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 95 V C 2.673 178.759 176.094 -0.014 0.000 1.051 95 V CA 2.258 64.538 62.300 -0.033 0.000 1.048 95 V CB -0.732 31.072 31.823 -0.033 0.000 0.666 95 V HN 0.491 nan 8.190 nan 0.000 0.456 96 R N -0.284 120.209 120.500 -0.011 0.000 2.096 96 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 96 R C 2.058 178.360 176.300 0.003 0.000 1.127 96 R CA 1.441 57.540 56.100 -0.001 0.000 0.968 96 R CB -0.518 29.781 30.300 -0.001 0.000 0.861 96 R HN 0.447 nan 8.270 nan 0.000 0.440 97 L N -0.673 120.550 121.223 0.001 0.000 2.179 97 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 97 L C 1.792 178.666 176.870 0.005 0.000 1.096 97 L CA 0.856 55.700 54.840 0.007 0.000 0.779 97 L CB -0.119 41.947 42.059 0.012 0.000 0.922 97 L HN 0.162 nan 8.230 nan 0.000 0.443 98 L N -1.049 120.172 121.223 -0.002 0.000 2.298 98 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 98 L C 0.713 177.587 176.870 0.007 0.000 1.084 98 L CA 0.030 54.869 54.840 -0.002 0.000 0.816 98 L CB 0.124 42.173 42.059 -0.017 0.000 0.967 98 L HN 0.086 nan 8.230 nan 0.000 0.460 99 L N 1.582 122.810 121.223 0.009 0.000 2.375 99 L HA 0.317 4.657 4.340 -0.000 0.000 0.271 99 L C -2.112 174.772 176.870 0.022 0.000 1.107 99 L CA -1.772 53.079 54.840 0.020 0.000 0.806 99 L CB 0.634 42.708 42.059 0.024 0.000 1.146 99 L HN -0.130 nan 8.230 nan 0.000 0.447 100 P HA 0.166 nan 4.420 nan 0.000 0.290 100 P C 0.525 177.840 177.300 0.025 0.000 1.276 100 P CA 0.023 63.136 63.100 0.022 0.000 0.808 100 P CB 1.644 33.356 31.700 0.020 0.000 0.966 101 G N 4.074 112.888 108.800 0.025 0.000 2.689 101 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.371 101 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.371 101 G C 1.201 176.130 174.900 0.049 0.000 1.062 101 G CA 1.378 46.496 45.100 0.030 0.000 0.873 101 G HN 0.503 nan 8.290 nan 0.000 0.697 102 E N -0.184 120.048 120.200 0.054 0.000 2.077 102 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 102 E C 2.675 179.351 176.600 0.126 0.000 0.989 102 E CA 1.079 57.539 56.400 0.100 0.000 0.800 102 E CB -0.410 29.320 29.700 0.051 0.000 0.746 102 E HN 0.349 nan 8.360 nan 0.000 0.452 103 L N 0.037 121.292 121.223 0.054 0.000 2.079 103 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 103 L C 2.057 178.978 176.870 0.084 0.000 1.081 103 L CA 2.015 56.886 54.840 0.051 0.000 0.752 103 L CB -1.000 41.079 42.059 0.032 0.000 0.896 103 L HN 0.175 nan 8.230 nan 0.000 0.433 104 A N -1.234 121.627 122.820 0.068 0.000 1.873 104 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 104 A C 2.255 179.875 177.584 0.060 0.000 1.186 104 A CA 1.290 53.358 52.037 0.052 0.000 0.616 104 A CB -0.351 18.669 19.000 0.033 0.000 0.823 104 A HN 0.257 nan 8.150 nan 0.000 0.442 105 K N -0.184 120.265 120.400 0.080 0.000 2.032 105 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 105 K C 1.804 178.410 176.600 0.009 0.000 1.048 105 K CA 2.139 58.452 56.287 0.043 0.000 0.927 105 K CB -0.847 31.685 32.500 0.053 0.000 0.712 105 K HN 0.704 nan 8.250 nan 0.000 0.441 106 H N 0.218 119.290 119.070 0.004 0.000 2.423 106 H HA 0.038 4.594 4.556 -0.000 0.000 0.297 106 H C 1.895 177.226 175.328 0.004 0.000 1.075 106 H CA 1.452 57.503 56.048 0.005 0.000 1.342 106 H CB -0.137 29.630 29.762 0.008 0.000 1.395 106 H HN 0.305 nan 8.280 nan 0.000 0.530 107 A N 0.162 123.050 122.820 0.114 0.000 1.897 107 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 107 A C 2.521 180.118 177.584 0.020 0.000 1.181 107 A CA 1.380 53.451 52.037 0.057 0.000 0.620 107 A CB -0.740 18.285 19.000 0.041 0.000 0.821 107 A HN 0.246 nan 8.150 nan 0.000 0.443 108 V N -0.031 119.890 119.914 0.011 0.000 2.490 108 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 108 V C 2.853 178.936 176.094 -0.017 0.000 1.061 108 V CA 2.315 64.610 62.300 -0.008 0.000 1.064 108 V CB -0.601 31.216 31.823 -0.011 0.000 0.670 108 V HN 0.707 nan 8.190 nan 0.000 0.461 109 S N -0.523 115.159 115.700 -0.029 0.000 2.357 109 S HA -0.174 4.296 4.470 -0.000 0.000 0.221 109 S C 1.996 176.586 174.600 -0.018 0.000 1.031 109 S CA 1.249 59.424 58.200 -0.041 0.000 0.982 109 S CB -0.221 62.924 63.200 -0.092 0.000 0.853 109 S HN 0.607 nan 8.310 nan 0.000 0.458 110 E N 0.971 121.170 120.200 -0.001 0.000 2.118 110 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 110 E C 2.174 178.777 176.600 0.004 0.000 0.992 110 E CA 1.194 57.600 56.400 0.011 0.000 0.804 110 E CB -1.183 28.534 29.700 0.028 0.000 0.741 110 E HN 0.637 nan 8.360 nan 0.000 0.458 111 G N 1.323 110.121 108.800 -0.004 0.000 2.484 111 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.215 111 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.215 111 G C 1.778 176.674 174.900 -0.008 0.000 1.219 111 G CA 2.291 47.383 45.100 -0.013 0.000 0.791 111 G HN 0.444 nan 8.290 nan 0.000 0.550 112 T N -0.621 113.928 114.554 -0.008 0.000 2.803 112 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 112 T C 2.140 176.845 174.700 0.008 0.000 1.052 112 T CA 1.969 64.068 62.100 -0.002 0.000 1.136 112 T CB -0.255 68.609 68.868 -0.006 0.000 0.864 112 T HN 0.413 nan 8.240 nan 0.000 0.467 113 K N 1.344 121.747 120.400 0.005 0.000 2.026 113 K HA 0.042 4.362 4.320 -0.000 0.000 0.208 113 K C 2.664 179.280 176.600 0.027 0.000 1.048 113 K CA 1.234 57.529 56.287 0.012 0.000 0.929 113 K CB -0.688 31.817 32.500 0.007 0.000 0.713 113 K HN 0.427 nan 8.250 nan 0.000 0.439 114 A N 0.580 123.415 122.820 0.025 0.000 1.933 114 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 114 A C 2.223 179.849 177.584 0.070 0.000 1.175 114 A CA 1.568 53.628 52.037 0.039 0.000 0.628 114 A CB -0.592 18.415 19.000 0.012 0.000 0.814 114 A HN 0.185 nan 8.150 nan 0.000 0.444 115 V N -0.310 119.636 119.914 0.052 0.000 2.261 115 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 115 V C 2.747 178.919 176.094 0.131 0.000 1.047 115 V CA 2.543 64.899 62.300 0.092 0.000 1.015 115 V CB -1.386 30.466 31.823 0.050 0.000 0.642 115 V HN 0.600 nan 8.190 nan 0.000 0.446 116 T N -0.296 114.303 114.554 0.074 0.000 2.607 116 T HA -0.311 4.039 4.350 -0.000 0.000 0.267 116 T C 1.961 176.696 174.700 0.059 0.000 1.049 116 T CA 2.189 64.321 62.100 0.054 0.000 1.162 116 T CB -0.288 68.598 68.868 0.030 0.000 0.863 116 T HN 0.463 nan 8.240 nan 0.000 0.424 117 K N -0.263 120.177 120.400 0.066 0.000 2.009 117 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 117 K C 2.251 178.899 176.600 0.080 0.000 1.049 117 K CA 1.650 57.973 56.287 0.061 0.000 0.929 117 K CB -0.427 32.112 32.500 0.065 0.000 0.714 117 K HN 0.417 nan 8.250 nan 0.000 0.440 118 Y N 1.641 121.942 120.300 0.003 0.000 2.151 118 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 118 Y C 2.099 178.000 175.900 0.002 0.000 1.166 118 Y CA 2.338 60.441 58.100 0.004 0.000 1.163 118 Y CB -0.536 37.926 38.460 0.003 0.000 0.974 118 Y HN 0.087 nan 8.280 nan 0.000 0.511 119 T N -0.440 114.099 114.554 -0.024 0.000 2.896 119 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 119 T C 1.911 176.545 174.700 -0.110 0.000 1.050 119 T CA 1.105 63.140 62.100 -0.108 0.000 1.140 119 T CB -0.314 68.566 68.868 0.018 0.000 0.877 119 T HN 0.293 nan 8.240 nan 0.000 0.457 120 S N 1.399 117.066 115.700 -0.055 0.000 2.499 120 S HA 0.225 4.695 4.470 -0.000 0.000 0.206 120 S C 1.357 175.913 174.600 -0.074 0.000 1.165 120 S CA 0.675 58.848 58.200 -0.046 0.000 1.503 120 S CB -0.536 62.653 63.200 -0.018 0.000 1.004 120 S HN 0.646 nan 8.310 nan 0.000 0.385 121 A N 0.000 122.785 122.820 -0.059 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A CA 0.000 51.998 52.037 -0.066 0.000 0.836 121 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486