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 3a6n_1_D DATA FIRST_RESID 28 DATA SEQUENCE RSRKESYSIY 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 0.000 176.293 176.300 -0.012 0.000 0.893 28 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 28 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 29 S N 0.735 116.427 115.700 -0.013 0.000 3.598 29 S HA -0.158 4.313 4.470 0.002 0.000 0.602 29 S C -0.838 173.752 174.600 -0.016 0.000 0.614 29 S CA 0.984 59.176 58.200 -0.014 0.000 1.417 29 S CB -1.129 62.065 63.200 -0.012 0.000 0.922 29 S HN 0.621 nan 8.310 nan 0.000 0.924 30 R N 1.484 121.972 120.500 -0.019 0.000 2.387 30 R HA 0.653 4.994 4.340 0.002 0.000 0.314 30 R C -0.508 175.776 176.300 -0.027 0.000 0.958 30 R CA -1.116 54.970 56.100 -0.023 0.000 0.846 30 R CB 1.228 31.513 30.300 -0.024 0.000 1.147 30 R HN 0.423 nan 8.270 nan 0.000 0.447 31 K N 3.103 123.485 120.400 -0.029 0.000 2.307 31 K HA 0.299 4.620 4.320 0.002 0.000 0.263 31 K C -0.920 175.654 176.600 -0.044 0.000 0.973 31 K CA -0.720 55.547 56.287 -0.033 0.000 0.846 31 K CB 2.117 34.602 32.500 -0.024 0.000 1.100 31 K HN 0.630 nan 8.250 nan 0.000 0.438 32 E N 1.187 121.350 120.200 -0.061 0.000 2.392 32 E HA 0.126 4.477 4.350 0.002 0.000 0.259 32 E C -0.455 176.088 176.600 -0.095 0.000 1.108 32 E CA -0.099 56.249 56.400 -0.087 0.000 0.916 32 E CB 1.257 30.882 29.700 -0.124 0.000 0.989 32 E HN 0.683 nan 8.360 nan 0.000 0.432 33 S N 0.793 116.427 115.700 -0.110 0.000 2.588 33 S HA 0.236 4.707 4.470 0.002 0.000 0.269 33 S C -1.059 173.509 174.600 -0.052 0.000 1.157 33 S CA -0.648 57.515 58.200 -0.062 0.000 0.824 33 S CB 0.423 63.626 63.200 0.005 0.000 1.126 33 S HN 0.511 nan 8.310 nan 0.000 0.464 34 Y N 1.755 122.140 120.300 0.142 0.000 2.461 34 Y HA 0.248 4.799 4.550 0.002 0.000 0.277 34 Y C 2.364 178.384 175.900 0.199 0.000 1.182 34 Y CA 0.288 58.569 58.100 0.301 0.000 1.276 34 Y CB -0.011 38.580 38.460 0.219 0.000 1.087 34 Y HN 0.619 nan 8.280 nan 0.000 0.519 35 S N 1.018 116.820 115.700 0.170 0.000 2.368 35 S HA -0.253 4.218 4.470 0.002 0.000 0.226 35 S C 2.173 176.778 174.600 0.008 0.000 1.044 35 S CA 2.077 60.328 58.200 0.086 0.000 1.062 35 S CB -0.550 62.664 63.200 0.024 0.000 0.931 35 S HN 0.722 nan 8.310 nan 0.000 0.440 36 I N -1.237 119.195 120.570 -0.230 0.000 2.361 36 I HA -0.186 3.985 4.170 0.002 0.000 0.251 36 I C 1.878 177.864 176.117 -0.219 0.000 1.133 36 I CA 1.611 62.740 61.300 -0.286 0.000 1.413 36 I CB -0.652 37.072 38.000 -0.460 0.000 1.073 36 I HN 0.209 nan 8.210 nan 0.000 0.424 37 Y N 1.479 121.867 120.300 0.146 0.000 2.220 37 Y HA -0.020 4.530 4.550 0.001 0.000 0.291 37 Y C 2.784 178.769 175.900 0.142 0.000 1.129 37 Y CA 1.043 59.229 58.100 0.144 0.000 1.161 37 Y CB -1.296 37.266 38.460 0.170 0.000 0.997 37 Y HN -0.076 nan 8.280 nan 0.000 0.522 38 V N -0.529 119.558 119.914 0.289 0.000 2.287 38 V HA -0.351 3.770 4.120 0.002 0.000 0.248 38 V C 2.083 178.260 176.094 0.138 0.000 1.053 38 V CA 2.130 64.551 62.300 0.202 0.000 1.027 38 V CB -0.879 31.062 31.823 0.196 0.000 0.646 38 V HN 0.418 nan 8.190 nan 0.000 0.447 39 Y N 0.924 121.257 120.300 0.054 0.000 2.165 39 Y HA -0.275 4.276 4.550 0.001 0.000 0.286 39 Y C 2.531 178.452 175.900 0.034 0.000 1.155 39 Y CA 2.001 60.118 58.100 0.029 0.000 1.164 39 Y CB -0.187 38.271 38.460 -0.004 0.000 0.978 39 Y HN 0.201 nan 8.280 nan 0.000 0.513 40 K N -0.952 119.525 120.400 0.127 0.000 2.026 40 K HA -0.168 4.153 4.320 0.002 0.000 0.208 40 K C 1.967 178.572 176.600 0.009 0.000 1.048 40 K CA 1.748 58.083 56.287 0.080 0.000 0.929 40 K CB -0.532 32.042 32.500 0.124 0.000 0.713 40 K HN 0.162 nan 8.250 nan 0.000 0.439 41 V N 1.736 121.668 119.914 0.030 0.000 2.407 41 V HA -0.223 3.899 4.120 0.002 0.000 0.248 41 V C 2.178 178.237 176.094 -0.058 0.000 1.055 41 V CA 1.310 63.613 62.300 0.004 0.000 1.049 41 V CB -0.388 31.459 31.823 0.040 0.000 0.662 41 V HN 0.262 nan 8.190 nan 0.000 0.455 42 L N 0.371 121.529 121.223 -0.108 0.000 2.017 42 L HA -0.137 4.204 4.340 0.002 0.000 0.208 42 L C 2.429 179.202 176.870 -0.163 0.000 1.073 42 L CA 1.972 56.720 54.840 -0.154 0.000 0.745 42 L CB -0.745 41.154 42.059 -0.266 0.000 0.894 42 L HN 0.142 nan 8.230 nan 0.000 0.432 43 K N -0.304 119.963 120.400 -0.221 0.000 2.209 43 K HA -0.161 4.160 4.320 0.002 0.000 0.204 43 K C 2.040 178.600 176.600 -0.067 0.000 1.048 43 K CA 1.464 57.667 56.287 -0.139 0.000 0.940 43 K CB -0.318 32.117 32.500 -0.109 0.000 0.729 43 K HN 0.611 nan 8.250 nan 0.000 0.451 44 Q N 0.408 120.169 119.800 -0.064 0.000 2.083 44 Q HA -0.084 4.257 4.340 0.002 0.000 0.198 44 Q C 2.212 178.160 176.000 -0.086 0.000 0.969 44 Q CA 1.553 57.325 55.803 -0.052 0.000 0.838 44 Q CB -0.068 28.648 28.738 -0.038 0.000 0.900 44 Q HN 0.290 nan 8.270 nan 0.000 0.436 45 V N -3.216 116.615 119.914 -0.138 0.000 2.725 45 V HA -0.015 4.106 4.120 0.002 0.000 0.247 45 V C 0.290 176.150 176.094 -0.390 0.000 1.058 45 V CA 0.974 63.105 62.300 -0.283 0.000 1.080 45 V CB -0.213 31.397 31.823 -0.355 0.000 0.713 45 V HN 0.268 nan 8.190 nan 0.000 0.465 46 H N 0.265 119.298 119.070 -0.061 0.000 2.596 46 H HA 0.364 4.921 4.556 0.002 0.000 0.240 46 H C -2.390 172.897 175.328 -0.068 0.000 1.406 46 H CA -1.535 54.478 56.048 -0.058 0.000 1.504 46 H CB 1.570 31.296 29.762 -0.061 0.000 1.688 46 H HN 0.166 nan 8.280 nan 0.000 0.546 47 P HA -0.254 nan 4.420 nan 0.000 0.217 47 P C 1.380 178.690 177.300 0.016 0.000 1.151 47 P CA 1.523 64.633 63.100 0.016 0.000 0.849 47 P CB 0.325 32.036 31.700 0.019 0.000 0.787 48 D N -2.058 118.357 120.400 0.026 0.000 2.277 48 D HA -0.038 4.603 4.640 0.002 0.000 0.208 48 D C 0.253 176.549 176.300 -0.007 0.000 0.962 48 D CA 0.796 54.801 54.000 0.008 0.000 0.865 48 D CB -0.983 39.817 40.800 -0.001 0.000 0.939 48 D HN 0.106 nan 8.370 nan 0.000 0.510 49 T N 0.234 114.779 114.554 -0.015 0.000 2.882 49 T HA 0.578 4.929 4.350 0.002 0.000 0.287 49 T C 0.408 175.089 174.700 -0.031 0.000 0.992 49 T CA -0.347 61.730 62.100 -0.038 0.000 1.076 49 T CB 1.882 70.704 68.868 -0.077 0.000 0.961 49 T HN 0.226 nan 8.240 nan 0.000 0.490 50 G N 0.667 109.467 108.800 -0.000 0.000 2.932 50 G HA2 0.792 4.753 3.960 0.002 0.000 0.283 50 G HA3 0.792 4.753 3.960 0.002 0.000 0.283 50 G C -1.435 173.497 174.900 0.053 0.000 1.336 50 G CA -0.729 44.405 45.100 0.057 0.000 1.056 50 G HN 0.793 nan 8.290 nan 0.000 0.522 51 I N 0.131 120.773 120.570 0.120 0.000 2.656 51 I HA 0.422 4.593 4.170 0.002 0.000 0.292 51 I C 0.280 176.451 176.117 0.090 0.000 1.144 51 I CA -0.787 60.566 61.300 0.089 0.000 1.038 51 I CB 2.195 40.252 38.000 0.096 0.000 1.244 51 I HN 0.685 nan 8.210 nan 0.000 0.420 52 S N 3.747 119.480 115.700 0.054 0.000 2.592 52 S HA 0.130 4.601 4.470 0.002 0.000 0.271 52 S C 1.228 175.856 174.600 0.047 0.000 1.326 52 S CA 0.125 58.351 58.200 0.043 0.000 1.024 52 S CB 1.561 64.777 63.200 0.026 0.000 0.921 52 S HN 0.794 nan 8.310 nan 0.000 0.527 53 S N 1.655 117.377 115.700 0.036 0.000 2.419 53 S HA -0.134 4.337 4.470 0.002 0.000 0.233 53 S C 1.637 176.258 174.600 0.035 0.000 1.016 53 S CA 0.938 59.159 58.200 0.035 0.000 0.974 53 S CB -0.544 62.668 63.200 0.020 0.000 0.786 53 S HN 0.791 nan 8.310 nan 0.000 0.492 54 K N 1.221 121.638 120.400 0.029 0.000 2.097 54 K HA 0.081 4.402 4.320 0.002 0.000 0.205 54 K C 2.328 178.947 176.600 0.031 0.000 1.050 54 K CA 1.032 57.335 56.287 0.027 0.000 0.938 54 K CB -0.464 32.048 32.500 0.019 0.000 0.718 54 K HN 0.505 nan 8.250 nan 0.000 0.442 55 A N 0.726 123.565 122.820 0.032 0.000 1.929 55 A HA -0.145 4.176 4.320 0.002 0.000 0.216 55 A C 1.965 179.578 177.584 0.048 0.000 1.176 55 A CA 1.144 53.200 52.037 0.031 0.000 0.628 55 A CB -0.320 18.695 19.000 0.025 0.000 0.816 55 A HN 0.308 nan 8.150 nan 0.000 0.444 56 M N 0.612 120.250 119.600 0.063 0.000 2.175 56 M HA 0.021 4.502 4.480 0.002 0.000 0.264 56 M C 1.931 178.282 176.300 0.085 0.000 1.063 56 M CA 1.596 56.947 55.300 0.085 0.000 1.119 56 M CB -1.096 31.559 32.600 0.092 0.000 1.377 56 M HN 0.297 nan 8.290 nan 0.000 0.415 57 G N 0.345 109.185 108.800 0.067 0.000 2.476 57 G HA2 -0.223 3.738 3.960 0.002 0.000 0.218 57 G HA3 -0.223 3.738 3.960 0.002 0.000 0.218 57 G C 1.581 176.527 174.900 0.077 0.000 1.164 57 G CA 1.406 46.546 45.100 0.066 0.000 0.768 57 G HN 0.548 nan 8.290 nan 0.000 0.560 58 I N 0.476 121.085 120.570 0.065 0.000 2.208 58 I HA -0.191 3.981 4.170 0.002 0.000 0.245 58 I C 2.863 179.043 176.117 0.106 0.000 1.097 58 I CA 0.888 62.228 61.300 0.068 0.000 1.363 58 I CB -0.168 37.852 38.000 0.034 0.000 1.051 58 I HN 0.108 nan 8.210 nan 0.000 0.413 59 M N 0.015 119.677 119.600 0.103 0.000 2.159 59 M HA -0.210 4.271 4.480 0.002 0.000 0.263 59 M C 1.933 178.352 176.300 0.198 0.000 1.063 59 M CA 1.829 57.222 55.300 0.154 0.000 1.110 59 M CB -1.698 30.978 32.600 0.127 0.000 1.374 59 M HN 0.256 nan 8.290 nan 0.000 0.411 60 N N -0.084 118.715 118.700 0.164 0.000 2.188 60 N HA -0.073 4.668 4.740 0.002 0.000 0.184 60 N C 1.721 177.317 175.510 0.144 0.000 1.018 60 N CA 1.430 54.586 53.050 0.177 0.000 0.858 60 N CB 0.015 38.609 38.487 0.178 0.000 0.989 60 N HN 0.207 nan 8.380 nan 0.000 0.426 61 S N -0.146 115.636 115.700 0.137 0.000 2.383 61 S HA -0.096 4.375 4.470 0.002 0.000 0.227 61 S C 1.542 176.225 174.600 0.138 0.000 1.026 61 S CA 0.633 58.905 58.200 0.120 0.000 0.981 61 S CB -0.319 62.946 63.200 0.109 0.000 0.818 61 S HN 0.381 nan 8.310 nan 0.000 0.472 62 F N 2.574 122.530 119.950 0.009 0.000 2.102 62 F HA -0.100 4.429 4.527 0.002 0.000 0.298 62 F C 2.090 177.869 175.800 -0.035 0.000 1.105 62 F CA 1.047 59.043 58.000 -0.006 0.000 1.239 62 F CB -0.672 38.324 39.000 -0.007 0.000 0.991 62 F HN -0.038 nan 8.300 nan 0.000 0.474 63 V N 1.097 120.904 119.914 -0.178 0.000 2.343 63 V HA -0.315 3.806 4.120 0.002 0.000 0.247 63 V C 2.274 178.171 176.094 -0.330 0.000 1.051 63 V CA 2.144 64.185 62.300 -0.431 0.000 1.036 63 V CB -0.893 30.588 31.823 -0.570 0.000 0.654 63 V HN 0.402 nan 8.190 nan 0.000 0.451 64 N N 0.094 118.706 118.700 -0.147 0.000 2.244 64 N HA -0.165 4.576 4.740 0.002 0.000 0.183 64 N C 1.688 177.214 175.510 0.026 0.000 1.016 64 N CA 1.639 54.685 53.050 -0.006 0.000 0.866 64 N CB -0.268 38.258 38.487 0.064 0.000 0.980 64 N HN 0.578 nan 8.380 nan 0.000 0.430 65 D N 1.105 121.483 120.400 -0.036 0.000 2.084 65 D HA -0.068 4.574 4.640 0.002 0.000 0.196 65 D C 1.934 178.184 176.300 -0.084 0.000 0.985 65 D CA 0.635 54.618 54.000 -0.029 0.000 0.826 65 D CB -0.042 40.755 40.800 -0.005 0.000 0.978 65 D HN -0.028 nan 8.370 nan 0.000 0.456 66 I N 0.515 120.940 120.570 -0.241 0.000 2.286 66 I HA -0.180 3.991 4.170 0.002 0.000 0.248 66 I C 2.390 178.412 176.117 -0.158 0.000 1.115 66 I CA 0.752 61.893 61.300 -0.266 0.000 1.392 66 I CB -1.434 36.262 38.000 -0.506 0.000 1.065 66 I HN 0.093 nan 8.210 nan 0.000 0.418 67 F N 2.174 121.987 119.950 -0.229 0.000 2.095 67 F HA -0.243 4.285 4.527 0.001 0.000 0.298 67 F C 2.603 178.344 175.800 -0.097 0.000 1.104 67 F CA 1.875 59.784 58.000 -0.151 0.000 1.232 67 F CB -0.101 38.826 39.000 -0.122 0.000 0.987 67 F HN -0.012 nan 8.300 nan 0.000 0.475 68 E N 0.906 121.202 120.200 0.161 0.000 2.077 68 E HA -0.189 4.162 4.350 0.002 0.000 0.193 68 E C 2.371 178.925 176.600 -0.077 0.000 0.989 68 E CA 1.318 57.764 56.400 0.076 0.000 0.800 68 E CB -0.260 29.508 29.700 0.114 0.000 0.746 68 E HN 0.471 nan 8.360 nan 0.000 0.452 69 R N 0.115 120.567 120.500 -0.080 0.000 2.083 69 R HA -0.117 4.224 4.340 0.002 0.000 0.237 69 R C 2.476 178.693 176.300 -0.139 0.000 1.137 69 R CA 1.373 57.419 56.100 -0.089 0.000 0.951 69 R CB -0.376 29.880 30.300 -0.073 0.000 0.851 69 R HN 0.213 nan 8.270 nan 0.000 0.434 70 I N 0.997 121.446 120.570 -0.201 0.000 2.142 70 I HA -0.224 3.947 4.170 0.002 0.000 0.240 70 I C 2.643 178.595 176.117 -0.275 0.000 1.078 70 I CA 1.507 62.668 61.300 -0.230 0.000 1.343 70 I CB -1.417 36.416 38.000 -0.278 0.000 1.046 70 I HN 0.169 nan 8.210 nan 0.000 0.405 71 A N 1.034 123.603 122.820 -0.419 0.000 1.908 71 A HA -0.128 4.194 4.320 0.002 0.000 0.218 71 A C 2.506 179.959 177.584 -0.217 0.000 1.181 71 A CA 1.991 53.796 52.037 -0.386 0.000 0.627 71 A CB -1.394 17.273 19.000 -0.556 0.000 0.818 71 A HN 0.453 nan 8.150 nan 0.000 0.445 72 G N -0.520 108.178 108.800 -0.171 0.000 2.446 72 G HA2 -0.281 3.680 3.960 0.002 0.000 0.217 72 G HA3 -0.281 3.680 3.960 0.002 0.000 0.217 72 G C 1.493 176.319 174.900 -0.122 0.000 1.168 72 G CA 1.435 46.467 45.100 -0.113 0.000 0.771 72 G HN 0.553 nan 8.290 nan 0.000 0.551 73 E N 0.867 120.995 120.200 -0.121 0.000 2.072 73 E HA 0.054 4.406 4.350 0.002 0.000 0.191 73 E C 2.725 179.239 176.600 -0.144 0.000 0.985 73 E CA 1.367 57.700 56.400 -0.113 0.000 0.801 73 E CB -0.610 29.040 29.700 -0.085 0.000 0.750 73 E HN 0.285 nan 8.360 nan 0.000 0.452 74 A N -0.093 122.639 122.820 -0.147 0.000 1.978 74 A HA -0.198 4.123 4.320 0.002 0.000 0.220 74 A C 2.398 179.893 177.584 -0.147 0.000 1.170 74 A CA 1.992 53.944 52.037 -0.140 0.000 0.636 74 A CB -0.953 17.958 19.000 -0.148 0.000 0.810 74 A HN 0.324 nan 8.150 nan 0.000 0.448 75 S N -0.952 114.655 115.700 -0.155 0.000 2.355 75 S HA -0.163 4.308 4.470 0.002 0.000 0.222 75 S C 2.202 176.683 174.600 -0.198 0.000 1.031 75 S CA 1.437 59.549 58.200 -0.148 0.000 0.993 75 S CB -0.301 62.820 63.200 -0.131 0.000 0.859 75 S HN 0.615 nan 8.310 nan 0.000 0.453 76 R N -0.173 120.156 120.500 -0.286 0.000 2.070 76 R HA -0.032 4.309 4.340 0.002 0.000 0.233 76 R C 2.252 178.044 176.300 -0.847 0.000 1.137 76 R CA 1.567 57.314 56.100 -0.588 0.000 0.945 76 R CB -0.621 29.343 30.300 -0.559 0.000 0.845 76 R HN 0.334 nan 8.270 nan 0.000 0.430 77 L N 0.574 121.501 121.223 -0.493 0.000 1.997 77 L HA -0.237 4.104 4.340 0.002 0.000 0.216 77 L C 2.298 179.077 176.870 -0.151 0.000 1.074 77 L CA 2.261 56.949 54.840 -0.252 0.000 0.763 77 L CB -1.036 40.956 42.059 -0.111 0.000 0.890 77 L HN 0.268 nan 8.230 nan 0.000 0.434 78 A N -1.972 120.773 122.820 -0.124 0.000 1.883 78 A HA -0.305 4.016 4.320 0.002 0.000 0.217 78 A C 2.390 179.983 177.584 0.014 0.000 1.186 78 A CA 1.977 53.986 52.037 -0.046 0.000 0.624 78 A CB -1.027 17.945 19.000 -0.046 0.000 0.822 78 A HN 0.705 nan 8.150 nan 0.000 0.444 79 H N -2.206 116.773 119.070 -0.151 0.000 2.293 79 H HA -0.177 4.380 4.556 0.002 0.000 0.300 79 H C 1.812 177.176 175.328 0.059 0.000 1.082 79 H CA 1.764 57.771 56.048 -0.068 0.000 1.308 79 H CB -0.109 29.594 29.762 -0.098 0.000 1.375 79 H HN 0.541 nan 8.280 nan 0.000 0.495 80 Y N 0.644 120.927 120.300 -0.027 0.000 2.446 80 Y HA -0.138 4.414 4.550 0.002 0.000 0.287 80 Y C 1.388 177.238 175.900 -0.084 0.000 1.159 80 Y CA 0.722 58.764 58.100 -0.097 0.000 1.297 80 Y CB -0.395 38.041 38.460 -0.040 0.000 0.974 80 Y HN 0.337 nan 8.280 nan 0.000 0.557 81 N N 0.484 119.238 118.700 0.091 0.000 2.338 81 N HA 0.011 4.752 4.740 0.002 0.000 0.251 81 N C -0.160 175.362 175.510 0.021 0.000 1.199 81 N CA 0.012 53.089 53.050 0.045 0.000 0.879 81 N CB 0.415 38.928 38.487 0.043 0.000 1.159 81 N HN 0.139 nan 8.380 nan 0.000 0.514 82 K N 0.282 120.687 120.400 0.008 0.000 2.948 82 K HA -0.238 4.083 4.320 0.002 0.000 0.253 82 K C -0.371 176.249 176.600 0.033 0.000 0.970 82 K CA 0.864 57.162 56.287 0.018 0.000 0.716 82 K CB -1.927 30.576 32.500 0.004 0.000 1.249 82 K HN 0.439 nan 8.250 nan 0.000 0.483 83 R N 0.743 121.265 120.500 0.038 0.000 2.294 83 R HA 0.191 4.532 4.340 0.002 0.000 0.319 83 R C 1.323 177.641 176.300 0.030 0.000 0.984 83 R CA 0.126 56.241 56.100 0.026 0.000 0.861 83 R CB 0.999 31.307 30.300 0.013 0.000 1.104 83 R HN 0.278 nan 8.270 nan 0.000 0.451 84 S N 0.144 115.857 115.700 0.023 0.000 2.603 84 S HA -0.055 4.416 4.470 0.002 0.000 0.220 84 S C 0.869 175.471 174.600 0.002 0.000 0.967 84 S CA 0.033 58.243 58.200 0.017 0.000 0.920 84 S CB 0.160 63.370 63.200 0.016 0.000 0.773 84 S HN 0.617 nan 8.310 nan 0.000 0.529 85 T N 0.466 115.019 114.554 -0.001 0.000 2.876 85 T HA 0.637 4.989 4.350 0.002 0.000 0.289 85 T C -0.846 173.843 174.700 -0.018 0.000 1.014 85 T CA -1.007 61.088 62.100 -0.009 0.000 0.986 85 T CB 1.024 69.889 68.868 -0.005 0.000 1.021 85 T HN 0.229 nan 8.240 nan 0.000 0.458 86 I N 5.259 125.812 120.570 -0.028 0.000 2.297 86 I HA 0.286 4.457 4.170 0.002 0.000 0.291 86 I C 1.203 177.297 176.117 -0.039 0.000 1.033 86 I CA -0.544 60.730 61.300 -0.042 0.000 1.253 86 I CB 1.169 39.134 38.000 -0.060 0.000 1.396 86 I HN 0.854 nan 8.210 nan 0.000 0.476 87 T N 0.837 115.370 114.554 -0.035 0.000 2.923 87 T HA 0.182 4.533 4.350 0.002 0.000 0.281 87 T C 1.310 175.986 174.700 -0.041 0.000 0.995 87 T CA -0.255 61.826 62.100 -0.030 0.000 0.985 87 T CB 1.532 70.389 68.868 -0.018 0.000 1.114 87 T HN 0.572 nan 8.240 nan 0.000 0.548 88 S N -0.220 115.458 115.700 -0.037 0.000 2.440 88 S HA -0.193 4.278 4.470 0.002 0.000 0.238 88 S C 1.968 176.546 174.600 -0.037 0.000 1.010 88 S CA 0.916 59.091 58.200 -0.042 0.000 0.972 88 S CB -0.704 62.475 63.200 -0.034 0.000 0.774 88 S HN 0.801 nan 8.310 nan 0.000 0.501 89 R N 1.052 121.535 120.500 -0.028 0.000 2.090 89 R HA -0.020 4.321 4.340 0.002 0.000 0.228 89 R C 2.005 178.285 176.300 -0.032 0.000 1.110 89 R CA 1.352 57.438 56.100 -0.024 0.000 0.973 89 R CB -0.144 30.147 30.300 -0.015 0.000 0.869 89 R HN 0.362 nan 8.270 nan 0.000 0.440 90 E N 0.521 120.696 120.200 -0.041 0.000 2.047 90 E HA -0.121 4.230 4.350 0.002 0.000 0.191 90 E C 1.815 178.375 176.600 -0.067 0.000 0.987 90 E CA 1.073 57.442 56.400 -0.053 0.000 0.799 90 E CB -0.085 29.577 29.700 -0.063 0.000 0.752 90 E HN 0.246 nan 8.360 nan 0.000 0.449 91 I N 0.968 121.491 120.570 -0.077 0.000 2.248 91 I HA -0.291 3.880 4.170 0.002 0.000 0.248 91 I C 2.387 178.460 176.117 -0.073 0.000 1.107 91 I CA 1.484 62.728 61.300 -0.093 0.000 1.373 91 I CB -1.066 36.875 38.000 -0.097 0.000 1.055 91 I HN 0.280 nan 8.210 nan 0.000 0.418 92 Q N 0.482 120.250 119.800 -0.053 0.000 2.079 92 Q HA -0.161 4.180 4.340 0.002 0.000 0.200 92 Q C 2.136 178.114 176.000 -0.036 0.000 0.974 92 Q CA 2.150 57.929 55.803 -0.040 0.000 0.840 92 Q CB 0.106 28.827 28.738 -0.029 0.000 0.898 92 Q HN 0.436 nan 8.270 nan 0.000 0.430 93 T N 0.500 115.034 114.554 -0.034 0.000 2.821 93 T HA -0.069 4.282 4.350 0.002 0.000 0.267 93 T C 1.744 176.425 174.700 -0.032 0.000 1.046 93 T CA 1.001 63.085 62.100 -0.025 0.000 1.139 93 T CB -0.289 68.568 68.868 -0.017 0.000 0.871 93 T HN 0.439 nan 8.240 nan 0.000 0.454 94 A N 1.047 123.837 122.820 -0.050 0.000 1.883 94 A HA -0.066 4.255 4.320 0.002 0.000 0.217 94 A C 2.569 180.120 177.584 -0.056 0.000 1.186 94 A CA 1.360 53.360 52.037 -0.061 0.000 0.624 94 A CB -1.089 17.854 19.000 -0.095 0.000 0.822 94 A HN 0.345 nan 8.150 nan 0.000 0.444 95 V N -0.064 119.815 119.914 -0.057 0.000 2.407 95 V HA -0.260 3.861 4.120 0.002 0.000 0.248 95 V C 2.661 178.738 176.094 -0.029 0.000 1.055 95 V CA 2.246 64.517 62.300 -0.047 0.000 1.049 95 V CB -0.759 31.038 31.823 -0.044 0.000 0.662 95 V HN 0.526 nan 8.190 nan 0.000 0.455 96 R N -0.671 119.813 120.500 -0.025 0.000 2.092 96 R HA -0.036 4.305 4.340 0.002 0.000 0.231 96 R C 2.234 178.527 176.300 -0.012 0.000 1.119 96 R CA 1.161 57.250 56.100 -0.018 0.000 0.970 96 R CB -0.275 30.015 30.300 -0.016 0.000 0.864 96 R HN 0.425 nan 8.270 nan 0.000 0.440 97 L N 0.102 121.317 121.223 -0.013 0.000 2.072 97 L HA -0.148 4.193 4.340 0.002 0.000 0.205 97 L C 2.079 178.945 176.870 -0.007 0.000 1.079 97 L CA 0.698 55.534 54.840 -0.006 0.000 0.752 97 L CB -0.243 41.815 42.059 -0.002 0.000 0.906 97 L HN 0.155 nan 8.230 nan 0.000 0.436 98 L N -0.368 120.846 121.223 -0.016 0.000 2.068 98 L HA 0.048 4.389 4.340 0.002 0.000 0.204 98 L C 1.172 178.041 176.870 -0.003 0.000 1.076 98 L CA 1.162 55.994 54.840 -0.015 0.000 0.753 98 L CB -0.718 41.321 42.059 -0.033 0.000 0.910 98 L HN 0.119 nan 8.230 nan 0.000 0.439 99 L N 1.452 122.674 121.223 -0.003 0.000 2.375 99 L HA 0.274 4.615 4.340 0.002 0.000 0.271 99 L C -1.962 174.916 176.870 0.013 0.000 1.107 99 L CA -1.545 53.303 54.840 0.012 0.000 0.806 99 L CB 0.546 42.614 42.059 0.015 0.000 1.146 99 L HN 0.023 nan 8.230 nan 0.000 0.447 100 P HA 0.192 nan 4.420 nan 0.000 0.282 100 P C 0.442 177.751 177.300 0.014 0.000 1.259 100 P CA -0.078 63.032 63.100 0.016 0.000 0.826 100 P CB 1.396 33.108 31.700 0.021 0.000 1.064 101 G N 2.658 111.461 108.800 0.004 0.000 2.730 101 G HA2 -0.374 3.588 3.960 0.002 0.000 0.531 101 G HA3 -0.374 3.588 3.960 0.002 0.000 0.531 101 G C 1.171 176.063 174.900 -0.013 0.000 1.112 101 G CA 0.941 46.038 45.100 -0.005 0.000 0.868 101 G HN 0.568 nan 8.290 nan 0.000 0.740 102 E N -0.381 119.815 120.200 -0.005 0.000 2.086 102 E HA -0.154 4.197 4.350 0.002 0.000 0.200 102 E C 2.749 179.373 176.600 0.039 0.000 1.012 102 E CA 1.417 57.807 56.400 -0.017 0.000 0.812 102 E CB -0.531 29.210 29.700 0.069 0.000 0.743 102 E HN 0.319 nan 8.360 nan 0.000 0.453 103 L N 0.784 122.058 121.223 0.086 0.000 2.021 103 L HA -0.229 4.112 4.340 0.002 0.000 0.215 103 L C 2.315 179.226 176.870 0.068 0.000 1.074 103 L CA 2.104 57.007 54.840 0.106 0.000 0.760 103 L CB -1.168 40.939 42.059 0.080 0.000 0.889 103 L HN 0.107 nan 8.230 nan 0.000 0.433 104 A N -1.051 121.783 122.820 0.023 0.000 1.845 104 A HA -0.266 4.055 4.320 0.002 0.000 0.215 104 A C 2.345 179.918 177.584 -0.020 0.000 1.195 104 A CA 2.037 54.074 52.037 0.001 0.000 0.616 104 A CB -0.520 18.474 19.000 -0.011 0.000 0.832 104 A HN 0.416 nan 8.150 nan 0.000 0.443 105 K N -1.262 119.096 120.400 -0.071 0.000 2.063 105 K HA -0.207 4.114 4.320 0.002 0.000 0.208 105 K C 1.924 178.443 176.600 -0.134 0.000 1.048 105 K CA 1.968 58.175 56.287 -0.133 0.000 0.928 105 K CB -0.360 32.010 32.500 -0.217 0.000 0.713 105 K HN 0.752 nan 8.250 nan 0.000 0.442 106 H N -0.519 118.552 119.070 0.002 0.000 2.395 106 H HA -0.011 4.546 4.556 0.002 0.000 0.299 106 H C 2.047 177.376 175.328 0.001 0.000 1.070 106 H CA 1.032 57.081 56.048 0.002 0.000 1.356 106 H CB 0.072 29.836 29.762 0.004 0.000 1.401 106 H HN 0.264 nan 8.280 nan 0.000 0.524 107 A N 0.453 123.339 122.820 0.111 0.000 1.858 107 A HA -0.157 4.164 4.320 0.002 0.000 0.216 107 A C 2.539 180.140 177.584 0.028 0.000 1.190 107 A CA 1.666 53.737 52.037 0.057 0.000 0.617 107 A CB -0.948 18.072 19.000 0.033 0.000 0.827 107 A HN 0.237 nan 8.150 nan 0.000 0.443 108 V N -0.224 119.696 119.914 0.011 0.000 2.380 108 V HA -0.243 3.878 4.120 0.002 0.000 0.251 108 V C 2.844 178.942 176.094 0.006 0.000 1.063 108 V CA 2.400 64.698 62.300 -0.003 0.000 1.055 108 V CB -0.689 31.125 31.823 -0.016 0.000 0.657 108 V HN 0.688 nan 8.190 nan 0.000 0.455 109 S N -0.840 114.871 115.700 0.018 0.000 2.345 109 S HA -0.189 4.282 4.470 0.002 0.000 0.220 109 S C 2.008 176.629 174.600 0.034 0.000 1.031 109 S CA 1.465 59.682 58.200 0.028 0.000 0.996 109 S CB -0.231 62.998 63.200 0.049 0.000 0.882 109 S HN 0.662 nan 8.310 nan 0.000 0.445 110 E N 0.477 120.704 120.200 0.044 0.000 2.085 110 E HA -0.105 4.246 4.350 0.002 0.000 0.194 110 E C 2.228 178.840 176.600 0.020 0.000 0.994 110 E CA 1.161 57.582 56.400 0.034 0.000 0.801 110 E CB -0.879 28.843 29.700 0.036 0.000 0.743 110 E HN 0.644 nan 8.360 nan 0.000 0.453 111 G N 1.068 109.874 108.800 0.011 0.000 2.459 111 G HA2 -0.283 3.678 3.960 0.002 0.000 0.217 111 G HA3 -0.283 3.678 3.960 0.002 0.000 0.217 111 G C 1.713 176.614 174.900 0.002 0.000 1.183 111 G CA 1.585 46.684 45.100 -0.002 0.000 0.776 111 G HN 0.220 nan 8.290 nan 0.000 0.552 112 T N 0.396 114.954 114.554 0.007 0.000 2.708 112 T HA -0.101 4.250 4.350 0.002 0.000 0.266 112 T C 2.217 176.930 174.700 0.022 0.000 1.037 112 T CA 1.571 63.678 62.100 0.012 0.000 1.146 112 T CB -0.183 68.691 68.868 0.010 0.000 0.865 112 T HN 0.376 nan 8.240 nan 0.000 0.435 113 K N 1.047 121.462 120.400 0.024 0.000 2.032 113 K HA -0.102 4.219 4.320 0.002 0.000 0.209 113 K C 2.477 179.101 176.600 0.039 0.000 1.048 113 K CA 1.403 57.708 56.287 0.030 0.000 0.927 113 K CB -0.336 32.182 32.500 0.030 0.000 0.712 113 K HN 0.298 nan 8.250 nan 0.000 0.441 114 A N 0.378 123.219 122.820 0.037 0.000 1.969 114 A HA -0.075 4.247 4.320 0.002 0.000 0.218 114 A C 2.180 179.810 177.584 0.078 0.000 1.169 114 A CA 1.404 53.471 52.037 0.049 0.000 0.635 114 A CB -0.360 18.655 19.000 0.026 0.000 0.810 114 A HN 0.186 nan 8.150 nan 0.000 0.445 115 V N 0.459 120.406 119.914 0.056 0.000 2.323 115 V HA -0.204 3.917 4.120 0.002 0.000 0.244 115 V C 3.028 179.196 176.094 0.124 0.000 1.041 115 V CA 2.364 64.714 62.300 0.083 0.000 1.025 115 V CB -1.315 30.529 31.823 0.034 0.000 0.656 115 V HN 0.826 nan 8.190 nan 0.000 0.451 116 T N -0.969 113.630 114.554 0.076 0.000 2.788 116 T HA -0.306 4.045 4.350 0.002 0.000 0.268 116 T C 1.859 176.598 174.700 0.065 0.000 1.044 116 T CA 1.939 64.076 62.100 0.062 0.000 1.139 116 T CB -0.334 68.557 68.868 0.038 0.000 0.867 116 T HN 0.473 nan 8.240 nan 0.000 0.454 117 K N -0.333 120.111 120.400 0.074 0.000 2.097 117 K HA -0.126 4.195 4.320 0.002 0.000 0.205 117 K C 2.233 178.876 176.600 0.072 0.000 1.050 117 K CA 1.030 57.354 56.287 0.061 0.000 0.938 117 K CB -0.437 32.100 32.500 0.062 0.000 0.718 117 K HN 0.468 nan 8.250 nan 0.000 0.442 118 Y N 1.625 121.929 120.300 0.005 0.000 2.181 118 Y HA -0.191 4.359 4.550 0.001 0.000 0.288 118 Y C 2.093 177.995 175.900 0.004 0.000 1.146 118 Y CA 2.183 60.286 58.100 0.005 0.000 1.164 118 Y CB -0.465 37.998 38.460 0.004 0.000 0.982 118 Y HN 0.236 nan 8.280 nan 0.000 0.515 119 T N -3.222 111.357 114.554 0.042 0.000 3.160 119 T HA 0.013 4.364 4.350 0.002 0.000 0.257 119 T C 1.343 176.002 174.700 -0.068 0.000 1.147 119 T CA 0.769 62.851 62.100 -0.031 0.000 1.064 119 T CB -0.445 68.464 68.868 0.069 0.000 0.949 119 T HN 0.192 nan 8.240 nan 0.000 0.526 120 S N 1.552 117.212 115.700 -0.067 0.000 2.768 120 S HA 0.656 5.127 4.470 0.002 0.000 0.246 120 S C 0.888 175.437 174.600 -0.086 0.000 1.006 120 S CA 0.110 58.278 58.200 -0.053 0.000 1.075 120 S CB -1.233 61.951 63.200 -0.026 0.000 0.786 120 S HN 1.079 nan 8.310 nan 0.000 0.468 121 A N 0.000 122.734 122.820 -0.144 0.000 2.254 121 A HA 0.000 4.321 4.320 0.002 0.000 0.244 121 A CA 0.000 51.942 52.037 -0.158 0.000 0.836 121 A CB 0.000 18.946 19.000 -0.091 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486