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 1z3p_1_E DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.614 174.600 0.024 0.000 1.055 21 S CA 0.000 58.216 58.200 0.027 0.000 1.107 21 S CB 0.000 63.229 63.200 0.048 0.000 0.593 22 S N 1.218 116.941 115.700 0.038 0.000 2.423 22 S HA 0.366 4.823 4.470 -0.022 0.000 0.244 22 S C 1.225 175.842 174.600 0.029 0.000 1.267 22 S CA -0.319 57.900 58.200 0.031 0.000 0.988 22 S CB 0.250 63.475 63.200 0.041 0.000 0.978 22 S HN 0.743 nan 8.310 nan 0.000 0.506 23 S N 0.436 116.153 115.700 0.028 0.000 2.730 23 S HA 0.182 4.640 4.470 -0.022 0.000 0.244 23 S C 0.046 174.665 174.600 0.031 0.000 1.022 23 S CA -0.554 57.658 58.200 0.020 0.000 1.014 23 S CB -0.794 62.414 63.200 0.013 0.000 0.963 23 S HN 0.662 nan 8.310 nan 0.000 0.540 24 N N 0.125 118.856 118.700 0.053 0.000 2.371 24 N HA 0.054 4.781 4.740 -0.022 0.000 0.243 24 N C 0.724 176.285 175.510 0.085 0.000 1.287 24 N CA -0.341 52.758 53.050 0.082 0.000 0.911 24 N CB -0.072 38.477 38.487 0.103 0.000 1.142 24 N HN 0.152 nan 8.380 nan 0.000 0.451 25 Y N 0.630 120.925 120.300 -0.008 0.000 2.102 25 Y HA -0.345 4.191 4.550 -0.023 0.000 0.280 25 Y C 1.964 177.832 175.900 -0.054 0.000 1.178 25 Y CA 1.626 59.700 58.100 -0.043 0.000 1.146 25 Y CB -0.686 37.749 38.460 -0.043 0.000 0.968 25 Y HN 0.678 nan 8.280 nan 0.000 0.504 26 c N 0.829 119.445 118.600 0.028 0.000 2.413 26 c HA -0.228 4.329 4.570 -0.022 0.000 0.277 26 c C 2.541 176.529 174.090 -0.172 0.000 1.228 26 c CA 1.697 57.977 56.329 -0.082 0.000 1.731 26 c CB -1.631 40.936 42.510 0.095 0.000 2.042 26 c HN 0.687 nan 8.230 nan 0.000 0.468 27 N N 0.001 118.701 118.700 0.001 0.000 2.104 27 N HA -0.214 4.513 4.740 -0.022 0.000 0.190 27 N C 1.850 177.328 175.510 -0.054 0.000 1.024 27 N CA 1.285 54.370 53.050 0.059 0.000 0.853 27 N CB -0.237 38.317 38.487 0.111 0.000 1.008 27 N HN 0.684 nan 8.380 nan 0.000 0.424 28 Q N -0.067 119.660 119.800 -0.122 0.000 2.049 28 Q HA -0.013 4.314 4.340 -0.022 0.000 0.198 28 Q C 2.000 177.851 176.000 -0.248 0.000 0.971 28 Q CA 0.945 56.654 55.803 -0.158 0.000 0.833 28 Q CB 0.036 28.684 28.738 -0.151 0.000 0.896 28 Q HN 0.366 nan 8.270 nan 0.000 0.434 29 M N -0.168 119.153 119.600 -0.464 0.000 2.200 29 M HA -0.051 4.416 4.480 -0.022 0.000 0.265 29 M C 2.044 178.208 176.300 -0.228 0.000 1.066 29 M CA 1.156 56.124 55.300 -0.554 0.000 1.127 29 M CB -0.499 31.329 32.600 -1.286 0.000 1.379 29 M HN 0.294 nan 8.290 nan 0.000 0.420 30 M N -0.381 119.126 119.600 -0.155 0.000 2.159 30 M HA -0.186 4.281 4.480 -0.022 0.000 0.263 30 M C 2.031 178.314 176.300 -0.029 0.000 1.063 30 M CA 1.471 56.734 55.300 -0.061 0.000 1.110 30 M CB -1.161 31.270 32.600 -0.281 0.000 1.374 30 M HN 0.093 nan 8.290 nan 0.000 0.411 31 K N 0.850 121.223 120.400 -0.044 0.000 2.007 31 K HA -0.050 4.257 4.320 -0.022 0.000 0.206 31 K C 2.119 178.708 176.600 -0.019 0.000 1.047 31 K CA 1.857 58.138 56.287 -0.009 0.000 0.937 31 K CB -0.383 32.111 32.500 -0.010 0.000 0.718 31 K HN 0.333 nan 8.250 nan 0.000 0.438 32 S N 0.044 115.711 115.700 -0.054 0.000 2.399 32 S HA -0.081 4.376 4.470 -0.022 0.000 0.231 32 S C 1.566 176.150 174.600 -0.026 0.000 1.022 32 S CA 0.621 58.792 58.200 -0.048 0.000 0.983 32 S CB -0.244 62.907 63.200 -0.082 0.000 0.803 32 S HN 0.141 nan 8.310 nan 0.000 0.480 33 R N 2.041 122.534 120.500 -0.012 0.000 2.335 33 R HA 0.240 4.567 4.340 -0.022 0.000 0.223 33 R C 0.437 176.753 176.300 0.026 0.000 0.940 33 R CA 0.245 56.361 56.100 0.027 0.000 1.086 33 R CB -1.876 28.487 30.300 0.104 0.000 1.073 33 R HN 0.805 nan 8.270 nan 0.000 0.504 34 N N 0.506 119.217 118.700 0.018 0.000 2.758 34 N HA -0.194 4.533 4.740 -0.022 0.000 0.248 34 N C 0.030 175.554 175.510 0.023 0.000 1.076 34 N CA -0.018 53.045 53.050 0.021 0.000 0.696 34 N CB -0.696 37.800 38.487 0.015 0.000 0.979 34 N HN 0.234 nan 8.380 nan 0.000 0.550 35 L N -1.009 120.230 121.223 0.026 0.000 2.500 35 L HA 0.129 4.457 4.340 -0.022 0.000 0.219 35 L C 1.803 178.706 176.870 0.055 0.000 1.057 35 L CA 1.401 56.253 54.840 0.020 0.000 0.854 35 L CB 0.320 42.372 42.059 -0.011 0.000 1.078 35 L HN 0.425 nan 8.230 nan 0.000 0.480 36 T N -5.032 109.571 114.554 0.082 0.000 3.252 36 T HA 0.208 4.545 4.350 -0.022 0.000 0.286 36 T C 1.084 175.893 174.700 0.183 0.000 1.013 36 T CA -0.441 61.753 62.100 0.156 0.000 0.914 36 T CB 0.304 69.300 68.868 0.212 0.000 1.131 36 T HN 0.006 nan 8.240 nan 0.000 0.529 37 K N 1.589 122.069 120.400 0.133 0.000 2.167 37 K HA 0.008 4.315 4.320 -0.022 0.000 0.203 37 K C 0.880 177.612 176.600 0.220 0.000 1.052 37 K CA 1.489 57.861 56.287 0.142 0.000 0.956 37 K CB 0.122 32.670 32.500 0.079 0.000 0.735 37 K HN 0.519 nan 8.250 nan 0.000 0.451 38 D N -0.444 120.043 120.400 0.145 0.000 2.513 38 D HA 0.039 4.666 4.640 -0.022 0.000 0.222 38 D C -0.006 176.132 176.300 -0.271 0.000 1.210 38 D CA -0.408 53.606 54.000 0.022 0.000 0.825 38 D CB 0.209 40.997 40.800 -0.021 0.000 1.037 38 D HN 0.148 nan 8.370 nan 0.000 0.506 39 R N -2.355 118.081 120.500 -0.107 0.000 2.993 39 R HA 0.520 4.847 4.340 -0.022 0.000 0.288 39 R C -1.861 174.530 176.300 0.151 0.000 0.982 39 R CA -0.924 55.056 56.100 -0.200 0.000 0.832 39 R CB 0.056 30.265 30.300 -0.152 0.000 1.340 39 R HN -0.054 nan 8.270 nan 0.000 0.516 40 c N 1.145 119.832 118.600 0.145 0.000 2.281 40 c HA 0.500 5.057 4.570 -0.022 0.000 0.323 40 c C -0.234 173.947 174.090 0.152 0.000 1.270 40 c CA -0.522 55.927 56.329 0.199 0.000 1.559 40 c CB 0.724 43.318 42.510 0.140 0.000 2.239 40 c HN 0.669 nan 8.230 nan 0.000 0.488 41 K N 3.963 124.492 120.400 0.215 0.000 2.297 41 K HA 0.227 4.534 4.320 -0.022 0.000 0.286 41 K C -1.690 175.043 176.600 0.221 0.000 1.053 41 K CA -1.142 55.236 56.287 0.151 0.000 0.940 41 K CB 1.119 33.673 32.500 0.091 0.000 1.019 41 K HN 0.291 nan 8.250 nan 0.000 0.475 42 P HA -0.201 nan 4.420 nan 0.000 0.214 42 P C -0.300 177.101 177.300 0.168 0.000 1.163 42 P CA 0.923 64.088 63.100 0.109 0.000 0.889 42 P CB 0.099 31.831 31.700 0.053 0.000 0.790 43 V N -5.092 114.890 119.914 0.114 0.000 3.049 43 V HA 0.789 4.896 4.120 -0.022 0.000 0.309 43 V C -1.208 174.867 176.094 -0.031 0.000 1.148 43 V CA -1.103 61.242 62.300 0.076 0.000 0.990 43 V CB 2.167 34.017 31.823 0.045 0.000 1.039 43 V HN -0.040 nan 8.190 nan 0.000 0.430 44 N N 0.268 118.897 118.700 -0.120 0.000 2.636 44 N HA 0.694 5.421 4.740 -0.022 0.000 0.261 44 N C -1.341 173.923 175.510 -0.410 0.000 1.195 44 N CA -0.127 52.734 53.050 -0.315 0.000 0.902 44 N CB 2.706 40.933 38.487 -0.433 0.000 1.627 44 N HN 0.989 nan 8.380 nan 0.000 0.491 45 T N 2.050 116.233 114.554 -0.620 0.000 2.841 45 T HA 0.558 4.895 4.350 -0.022 0.000 0.283 45 T C -1.188 173.046 174.700 -0.775 0.000 1.000 45 T CA -0.195 61.530 62.100 -0.625 0.000 0.977 45 T CB 0.324 68.702 68.868 -0.817 0.000 0.979 45 T HN 0.252 nan 8.240 nan 0.000 0.446 46 F N 1.646 121.418 119.950 -0.296 0.000 2.458 46 F HA 0.576 5.094 4.527 -0.015 0.000 0.336 46 F C -0.034 175.512 175.800 -0.423 0.000 1.114 46 F CA -1.016 56.808 58.000 -0.293 0.000 0.987 46 F CB 1.571 40.491 39.000 -0.133 0.000 1.130 46 F HN 0.183 nan 8.300 nan 0.000 0.458 47 V N 3.589 123.407 119.914 -0.161 0.000 2.370 47 V HA 0.226 4.333 4.120 -0.022 0.000 0.283 47 V C -0.112 175.855 176.094 -0.211 0.000 1.023 47 V CA -0.826 61.379 62.300 -0.158 0.000 0.857 47 V CB 0.932 32.766 31.823 0.018 0.000 0.985 47 V HN 0.618 nan 8.190 nan 0.000 0.443 48 H N 4.212 123.319 119.070 0.063 0.000 2.553 48 H HA 0.483 5.027 4.556 -0.020 0.000 0.222 48 H C -0.209 175.134 175.328 0.025 0.000 1.779 48 H CA -0.179 55.886 56.048 0.029 0.000 1.241 48 H CB 0.217 29.968 29.762 -0.018 0.000 1.647 48 H HN 0.626 nan 8.280 nan 0.000 0.523 49 E N 0.658 120.917 120.200 0.097 0.000 2.416 49 E HA 0.190 4.527 4.350 -0.022 0.000 0.273 49 E C -0.066 176.568 176.600 0.057 0.000 0.935 49 E CA -0.782 55.660 56.400 0.071 0.000 0.784 49 E CB 2.050 31.785 29.700 0.058 0.000 1.301 49 E HN 0.366 nan 8.360 nan 0.000 0.454 50 S N 0.337 116.064 115.700 0.045 0.000 2.568 50 S HA -0.004 4.453 4.470 -0.022 0.000 0.282 50 S C 1.235 175.854 174.600 0.032 0.000 1.338 50 S CA -0.476 57.745 58.200 0.036 0.000 1.045 50 S CB 0.525 63.742 63.200 0.028 0.000 0.873 50 S HN 0.553 nan 8.310 nan 0.000 0.516 51 L N 2.957 124.197 121.223 0.028 0.000 2.042 51 L HA -0.010 4.317 4.340 -0.022 0.000 0.210 51 L C 2.583 179.462 176.870 0.015 0.000 1.076 51 L CA 2.535 57.388 54.840 0.022 0.000 0.749 51 L CB -1.582 40.487 42.059 0.018 0.000 0.893 51 L HN 0.958 nan 8.230 nan 0.000 0.432 52 A N -1.053 121.776 122.820 0.014 0.000 1.933 52 A HA -0.197 4.110 4.320 -0.022 0.000 0.218 52 A C 1.953 179.543 177.584 0.010 0.000 1.175 52 A CA 1.777 53.819 52.037 0.009 0.000 0.628 52 A CB -0.761 18.246 19.000 0.011 0.000 0.814 52 A HN 0.547 nan 8.150 nan 0.000 0.444 53 D N -0.500 119.911 120.400 0.017 0.000 2.224 53 D HA -0.053 4.575 4.640 -0.022 0.000 0.205 53 D C 1.958 178.266 176.300 0.014 0.000 0.965 53 D CA 1.084 55.096 54.000 0.020 0.000 0.852 53 D CB -0.146 40.671 40.800 0.028 0.000 0.947 53 D HN 0.248 nan 8.370 nan 0.000 0.494 54 V N 0.729 120.653 119.914 0.016 0.000 2.488 54 V HA -0.176 3.931 4.120 -0.022 0.000 0.246 54 V C 2.322 178.410 176.094 -0.010 0.000 1.046 54 V CA 1.274 63.583 62.300 0.016 0.000 1.053 54 V CB -0.407 31.437 31.823 0.034 0.000 0.679 54 V HN 0.163 nan 8.190 nan 0.000 0.458 55 Q N 0.156 119.947 119.800 -0.015 0.000 2.167 55 Q HA -0.107 4.220 4.340 -0.022 0.000 0.202 55 Q C 2.339 178.309 176.000 -0.049 0.000 0.970 55 Q CA 1.488 57.269 55.803 -0.036 0.000 0.855 55 Q CB -0.378 28.346 28.738 -0.024 0.000 0.911 55 Q HN 0.657 nan 8.270 nan 0.000 0.438 56 A N 0.478 123.279 122.820 -0.033 0.000 2.070 56 A HA -0.104 4.203 4.320 -0.022 0.000 0.220 56 A C 2.220 179.758 177.584 -0.076 0.000 1.159 56 A CA 0.889 52.904 52.037 -0.037 0.000 0.656 56 A CB -0.424 18.572 19.000 -0.007 0.000 0.800 56 A HN 0.209 nan 8.150 nan 0.000 0.453 57 V N -1.014 118.849 119.914 -0.084 0.000 2.594 57 V HA -0.294 3.813 4.120 -0.022 0.000 0.253 57 V C 2.282 178.269 176.094 -0.179 0.000 1.069 57 V CA 1.741 63.971 62.300 -0.117 0.000 1.082 57 V CB -1.146 30.634 31.823 -0.072 0.000 0.680 57 V HN 0.707 nan 8.190 nan 0.000 0.469 58 c N 0.841 119.300 118.600 -0.234 0.000 2.466 58 c HA -0.021 4.536 4.570 -0.022 0.000 0.283 58 c C 2.286 175.992 174.090 -0.640 0.000 1.472 58 c CA 1.106 57.146 56.329 -0.483 0.000 1.765 58 c CB -1.603 40.711 42.510 -0.328 0.000 1.724 58 c HN 0.732 nan 8.230 nan 0.000 0.560 59 S N -1.762 113.742 115.700 -0.327 0.000 2.754 59 S HA 0.255 4.712 4.470 -0.022 0.000 0.247 59 S C 0.187 174.731 174.600 -0.093 0.000 1.031 59 S CA -0.440 57.639 58.200 -0.202 0.000 1.014 59 S CB 0.020 63.169 63.200 -0.084 0.000 0.918 59 S HN 0.676 nan 8.310 nan 0.000 0.519 60 Q N 1.111 120.821 119.800 -0.149 0.000 3.065 60 Q HA 0.429 4.756 4.340 -0.022 0.000 0.207 60 Q C -0.506 175.465 176.000 -0.048 0.000 1.165 60 Q CA -0.798 54.818 55.803 -0.312 0.000 0.371 60 Q CB 0.104 28.399 28.738 -0.738 0.000 5.665 60 Q HN 0.165 nan 8.270 nan 0.000 0.313 61 K N 2.184 122.478 120.400 -0.177 0.000 2.338 61 K HA 0.043 4.350 4.320 -0.022 0.000 0.290 61 K C -0.645 175.989 176.600 0.057 0.000 1.069 61 K CA 0.305 56.627 56.287 0.058 0.000 0.941 61 K CB -0.238 32.298 32.500 0.059 0.000 1.023 61 K HN 0.385 nan 8.250 nan 0.000 0.477 62 N N 3.662 122.374 118.700 0.020 0.000 2.475 62 N HA 0.217 4.944 4.740 -0.022 0.000 0.267 62 N C -0.764 174.601 175.510 -0.242 0.000 1.169 62 N CA -0.336 52.520 53.050 -0.323 0.000 0.947 62 N CB 0.516 38.879 38.487 -0.207 0.000 1.061 62 N HN 0.358 nan 8.380 nan 0.000 0.466 63 V N 0.194 119.916 119.914 -0.320 0.000 3.159 63 V HA 0.800 4.907 4.120 -0.022 0.000 0.308 63 V C -0.255 175.724 176.094 -0.191 0.000 1.190 63 V CA -1.230 60.956 62.300 -0.189 0.000 1.037 63 V CB 0.965 32.706 31.823 -0.137 0.000 1.060 63 V HN 0.698 nan 8.190 nan 0.000 0.437 64 A N 0.718 123.463 122.820 -0.125 0.000 2.371 64 A HA 0.637 4.944 4.320 -0.022 0.000 0.257 64 A C 0.393 177.920 177.584 -0.095 0.000 1.089 64 A CA -0.095 51.881 52.037 -0.102 0.000 0.794 64 A CB 0.041 18.999 19.000 -0.070 0.000 1.029 64 A HN 1.214 nan 8.150 nan 0.000 0.488 65 c N 0.860 119.410 118.600 -0.083 0.000 2.403 65 c HA 0.275 4.832 4.570 -0.022 0.000 0.361 65 c C 1.994 176.049 174.090 -0.058 0.000 1.274 65 c CA -0.601 55.685 56.329 -0.072 0.000 2.433 65 c CB 0.536 43.009 42.510 -0.061 0.000 2.323 65 c HN 1.023 nan 8.230 nan 0.000 0.614 66 K N 1.505 121.873 120.400 -0.054 0.000 2.211 66 K HA -0.155 4.152 4.320 -0.022 0.000 0.204 66 K C 1.358 177.934 176.600 -0.040 0.000 1.047 66 K CA 1.724 57.985 56.287 -0.043 0.000 0.935 66 K CB -0.209 32.269 32.500 -0.038 0.000 0.728 66 K HN 0.733 nan 8.250 nan 0.000 0.452 67 N N -0.195 118.479 118.700 -0.045 0.000 2.461 67 N HA -0.018 4.709 4.740 -0.022 0.000 0.188 67 N C 1.029 176.518 175.510 -0.034 0.000 1.134 67 N CA 1.035 54.061 53.050 -0.040 0.000 0.878 67 N CB 0.526 38.985 38.487 -0.047 0.000 0.972 67 N HN 0.265 nan 8.380 nan 0.000 0.456 68 G N -1.021 107.758 108.800 -0.036 0.000 2.217 68 G HA2 -0.273 3.674 3.960 -0.022 0.000 0.246 68 G HA3 -0.273 3.674 3.960 -0.022 0.000 0.246 68 G C -0.082 174.798 174.900 -0.033 0.000 0.990 68 G CA 0.013 45.093 45.100 -0.033 0.000 0.627 68 G HN 0.394 nan 8.290 nan 0.000 0.522 69 Q N 0.614 120.395 119.800 -0.033 0.000 2.454 69 Q HA 0.434 4.761 4.340 -0.022 0.000 0.247 69 Q C 1.363 177.336 176.000 -0.044 0.000 1.028 69 Q CA 1.156 56.943 55.803 -0.026 0.000 0.910 69 Q CB 0.732 29.460 28.738 -0.015 0.000 1.276 69 Q HN 0.696 nan 8.270 nan 0.000 0.489 70 T N -2.205 112.325 114.554 -0.039 0.000 3.266 70 T HA 0.100 4.437 4.350 -0.022 0.000 0.278 70 T C 0.360 175.002 174.700 -0.096 0.000 1.010 70 T CA -0.528 61.525 62.100 -0.078 0.000 0.909 70 T CB -0.257 68.575 68.868 -0.060 0.000 1.122 70 T HN 0.532 nan 8.240 nan 0.000 0.536 71 N N 0.460 119.137 118.700 -0.038 0.000 2.376 71 N HA 0.168 4.895 4.740 -0.022 0.000 0.249 71 N C -0.499 175.011 175.510 -0.001 0.000 1.140 71 N CA -0.416 52.674 53.050 0.066 0.000 0.870 71 N CB -0.531 38.058 38.487 0.170 0.000 1.124 71 N HN 0.282 nan 8.380 nan 0.000 0.505 72 c N 0.581 119.032 118.600 -0.249 0.000 2.397 72 c HA 0.628 5.185 4.570 -0.022 0.000 0.343 72 c C -0.851 172.911 174.090 -0.547 0.000 1.188 72 c CA -0.377 55.827 56.329 -0.208 0.000 1.992 72 c CB 0.003 42.425 42.510 -0.147 0.000 2.358 72 c HN 0.424 nan 8.230 nan 0.000 0.518 73 Y N 0.729 120.986 120.300 -0.070 0.000 2.470 73 Y HA 0.495 5.032 4.550 -0.021 0.000 0.341 73 Y C -0.116 175.714 175.900 -0.115 0.000 1.021 73 Y CA -0.528 57.524 58.100 -0.080 0.000 1.025 73 Y CB 1.212 39.629 38.460 -0.070 0.000 1.266 73 Y HN 0.623 nan 8.280 nan 0.000 0.448 74 Q N 2.078 121.879 119.800 0.000 0.000 2.293 74 Q HA 0.551 4.878 4.340 -0.022 0.000 0.261 74 Q C -0.618 175.345 176.000 -0.063 0.000 0.960 74 Q CA -0.872 54.909 55.803 -0.036 0.000 0.882 74 Q CB 1.338 30.045 28.738 -0.051 0.000 1.275 74 Q HN 0.802 nan 8.270 nan 0.000 0.445 75 S N 3.066 118.757 115.700 -0.015 0.000 2.562 75 S HA 0.047 4.504 4.470 -0.022 0.000 0.281 75 S C 0.401 175.073 174.600 0.119 0.000 1.333 75 S CA -0.359 57.827 58.200 -0.024 0.000 1.052 75 S CB 0.326 63.548 63.200 0.038 0.000 0.884 75 S HN 0.672 nan 8.310 nan 0.000 0.506 76 Y N 2.134 122.522 120.300 0.147 0.000 2.224 76 Y HA 0.006 4.544 4.550 -0.020 0.000 0.289 76 Y C 1.833 177.874 175.900 0.235 0.000 1.146 76 Y CA 0.805 58.996 58.100 0.153 0.000 1.182 76 Y CB -0.834 37.681 38.460 0.092 0.000 0.983 76 Y HN 0.878 nan 8.280 nan 0.000 0.524 77 S N -1.176 114.704 115.700 0.301 0.000 2.689 77 S HA 0.534 4.991 4.470 -0.022 0.000 0.306 77 S C 0.018 174.509 174.600 -0.182 0.000 1.104 77 S CA -0.593 57.669 58.200 0.102 0.000 0.973 77 S CB 1.720 64.965 63.200 0.076 0.000 1.121 77 S HN 0.205 nan 8.310 nan 0.000 0.523 78 T N -0.430 113.890 114.554 -0.389 0.000 2.899 78 T HA 0.607 4.944 4.350 -0.022 0.000 0.295 78 T C -0.098 174.519 174.700 -0.138 0.000 1.033 78 T CA -0.595 61.253 62.100 -0.420 0.000 1.084 78 T CB -0.029 68.635 68.868 -0.340 0.000 0.979 78 T HN 0.668 nan 8.240 nan 0.000 0.532 79 M N 1.579 121.138 119.600 -0.069 0.000 2.644 79 M HA 0.404 4.871 4.480 -0.022 0.000 0.304 79 M C 0.166 176.486 176.300 0.034 0.000 1.215 79 M CA -0.965 54.337 55.300 0.004 0.000 0.871 79 M CB 2.563 35.184 32.600 0.036 0.000 1.740 79 M HN 0.726 nan 8.290 nan 0.000 0.464 80 S N 2.239 117.978 115.700 0.064 0.000 2.488 80 S HA 0.534 4.991 4.470 -0.022 0.000 0.278 80 S C -0.792 173.899 174.600 0.151 0.000 1.259 80 S CA -0.556 57.709 58.200 0.108 0.000 1.061 80 S CB -0.445 62.830 63.200 0.125 0.000 0.910 80 S HN 0.468 nan 8.310 nan 0.000 0.491 81 I N 2.096 122.750 120.570 0.140 0.000 2.969 81 I HA 0.711 4.868 4.170 -0.022 0.000 0.307 81 I C -0.678 175.513 176.117 0.124 0.000 1.149 81 I CA -0.482 60.865 61.300 0.079 0.000 1.008 81 I CB 2.216 40.253 38.000 0.062 0.000 1.232 81 I HN 0.338 nan 8.210 nan 0.000 0.435 82 T N 2.560 117.173 114.554 0.098 0.000 2.812 82 T HA 0.412 4.749 4.350 -0.022 0.000 0.282 82 T C -1.249 173.534 174.700 0.138 0.000 0.990 82 T CA -0.160 62.044 62.100 0.172 0.000 0.960 82 T CB 0.948 69.990 68.868 0.289 0.000 0.948 82 T HN 0.845 nan 8.240 nan 0.000 0.438 83 D N 1.546 122.010 120.400 0.107 0.000 2.198 83 D HA 0.442 5.069 4.640 -0.022 0.000 0.245 83 D C -0.768 175.601 176.300 0.115 0.000 1.079 83 D CA -0.363 53.678 54.000 0.068 0.000 0.854 83 D CB 0.622 41.459 40.800 0.063 0.000 1.148 83 D HN 0.461 nan 8.370 nan 0.000 0.456 84 c N 4.518 123.169 118.600 0.084 0.000 2.319 84 c HA 0.638 5.195 4.570 -0.022 0.000 0.323 84 c C -0.181 174.028 174.090 0.200 0.000 1.277 84 c CA -0.798 55.608 56.329 0.129 0.000 1.517 84 c CB 0.068 42.570 42.510 -0.013 0.000 2.206 84 c HN 0.643 nan 8.230 nan 0.000 0.486 85 R N 2.214 122.894 120.500 0.301 0.000 2.575 85 R HA 0.337 4.664 4.340 -0.022 0.000 0.293 85 R C -0.438 175.989 176.300 0.210 0.000 0.983 85 R CA -0.348 55.904 56.100 0.254 0.000 0.887 85 R CB 1.106 31.482 30.300 0.127 0.000 1.184 85 R HN 0.828 nan 8.270 nan 0.000 0.445 86 E N 1.801 122.027 120.200 0.043 0.000 2.413 86 E HA -0.017 4.320 4.350 -0.022 0.000 0.263 86 E C -0.092 176.428 176.600 -0.134 0.000 1.015 86 E CA 0.470 56.693 56.400 -0.295 0.000 0.916 86 E CB 0.825 30.366 29.700 -0.264 0.000 0.947 86 E HN 0.641 nan 8.360 nan 0.000 0.440 87 T N -0.008 114.451 114.554 -0.159 0.000 2.788 87 T HA 0.222 4.559 4.350 -0.022 0.000 0.280 87 T C 1.317 175.976 174.700 -0.068 0.000 0.984 87 T CA -0.396 61.659 62.100 -0.075 0.000 0.972 87 T CB 1.348 70.180 68.868 -0.061 0.000 1.039 87 T HN 0.495 nan 8.240 nan 0.000 0.530 88 G N 0.054 108.831 108.800 -0.039 0.000 2.443 88 G HA2 -0.116 3.831 3.960 -0.022 0.000 0.219 88 G HA3 -0.116 3.831 3.960 -0.022 0.000 0.219 88 G C 1.499 176.378 174.900 -0.034 0.000 1.131 88 G CA 0.689 45.771 45.100 -0.030 0.000 0.775 88 G HN 0.943 nan 8.290 nan 0.000 0.547 89 S N -0.646 115.030 115.700 -0.039 0.000 2.556 89 S HA 0.313 4.770 4.470 -0.022 0.000 0.216 89 S C 1.005 175.575 174.600 -0.049 0.000 0.970 89 S CA 0.252 58.431 58.200 -0.036 0.000 0.912 89 S CB 0.186 63.369 63.200 -0.028 0.000 0.790 89 S HN 0.164 nan 8.310 nan 0.000 0.504 90 S N 1.916 117.570 115.700 -0.077 0.000 2.533 90 S HA 0.364 4.821 4.470 -0.022 0.000 0.282 90 S C -0.447 174.118 174.600 -0.058 0.000 1.304 90 S CA -0.225 57.914 58.200 -0.102 0.000 1.063 90 S CB 0.259 63.338 63.200 -0.202 0.000 0.881 90 S HN 0.606 nan 8.310 nan 0.000 0.493 91 K N 3.690 124.069 120.400 -0.034 0.000 2.561 91 K HA 0.174 4.481 4.320 -0.022 0.000 0.254 91 K C -1.580 175.045 176.600 0.042 0.000 0.942 91 K CA -0.751 55.544 56.287 0.014 0.000 0.818 91 K CB 0.935 33.439 32.500 0.008 0.000 1.306 91 K HN 0.687 nan 8.250 nan 0.000 0.435 92 Y N 5.446 125.735 120.300 -0.019 0.000 2.702 92 Y HA 0.016 4.554 4.550 -0.019 0.000 0.336 92 Y C -1.368 174.530 175.900 -0.004 0.000 1.235 92 Y CA -0.463 57.633 58.100 -0.005 0.000 1.492 92 Y CB 0.854 39.316 38.460 0.002 0.000 1.308 92 Y HN 0.533 nan 8.280 nan 0.000 0.589 93 P HA -0.009 nan 4.420 nan 0.000 0.249 93 P C -0.745 176.281 177.300 -0.456 0.000 1.229 93 P CA 0.541 62.920 63.100 -1.202 0.000 0.788 93 P CB 0.359 31.419 31.700 -1.067 0.000 1.072 94 N N 0.908 119.472 118.700 -0.228 0.000 3.188 94 N HA 0.094 4.821 4.740 -0.022 0.000 0.279 94 N C -0.067 175.402 175.510 -0.067 0.000 1.213 94 N CA -0.068 52.912 53.050 -0.116 0.000 1.138 94 N CB -0.293 38.143 38.487 -0.086 0.000 1.417 94 N HN 0.144 nan 8.380 nan 0.000 0.526 95 c N 0.995 119.577 118.600 -0.030 0.000 2.644 95 c HA 0.609 5.166 4.570 -0.022 0.000 0.417 95 c C 1.098 175.142 174.090 -0.076 0.000 1.304 95 c CA -0.828 55.477 56.329 -0.040 0.000 2.035 95 c CB -0.476 42.105 42.510 0.118 0.000 2.673 95 c HN 0.600 nan 8.230 nan 0.000 0.602 96 A N 2.591 125.251 122.820 -0.266 0.000 2.393 96 A HA 0.820 5.127 4.320 -0.022 0.000 0.306 96 A C -1.451 175.892 177.584 -0.402 0.000 1.050 96 A CA -0.377 51.555 52.037 -0.175 0.000 0.724 96 A CB 0.739 19.678 19.000 -0.102 0.000 1.248 96 A HN 0.796 nan 8.150 nan 0.000 0.424 97 Y N 0.548 120.868 120.300 0.033 0.000 2.536 97 Y HA 0.564 5.099 4.550 -0.026 0.000 0.347 97 Y C 0.249 176.180 175.900 0.050 0.000 1.000 97 Y CA -0.655 57.472 58.100 0.045 0.000 1.051 97 Y CB 2.261 40.756 38.460 0.059 0.000 1.259 97 Y HN 0.687 nan 8.280 nan 0.000 0.468 98 K N 1.281 121.804 120.400 0.205 0.000 2.183 98 K HA 0.489 4.796 4.320 -0.022 0.000 0.274 98 K C -1.081 175.622 176.600 0.172 0.000 1.009 98 K CA -0.341 56.031 56.287 0.142 0.000 0.888 98 K CB 0.871 33.427 32.500 0.093 0.000 1.078 98 K HN 0.720 nan 8.250 nan 0.000 0.459 99 T N 2.877 117.520 114.554 0.149 0.000 2.767 99 T HA 0.278 4.615 4.350 -0.022 0.000 0.284 99 T C -0.886 173.879 174.700 0.109 0.000 0.973 99 T CA -0.372 61.821 62.100 0.155 0.000 0.996 99 T CB 1.362 70.331 68.868 0.169 0.000 0.927 99 T HN 0.526 nan 8.240 nan 0.000 0.456 100 T N 3.501 118.118 114.554 0.106 0.000 2.890 100 T HA 0.386 4.723 4.350 -0.022 0.000 0.295 100 T C -0.552 174.190 174.700 0.069 0.000 0.993 100 T CA -0.745 61.400 62.100 0.075 0.000 0.979 100 T CB 1.712 70.622 68.868 0.071 0.000 0.967 100 T HN 0.465 nan 8.240 nan 0.000 0.441 101 Q N 2.310 122.136 119.800 0.044 0.000 2.235 101 Q HA 0.788 5.115 4.340 -0.022 0.000 0.250 101 Q C -0.921 175.102 176.000 0.038 0.000 0.909 101 Q CA -0.309 55.515 55.803 0.035 0.000 0.910 101 Q CB 1.123 29.854 28.738 -0.011 0.000 1.223 101 Q HN 0.930 nan 8.270 nan 0.000 0.432 102 A N 3.556 126.406 122.820 0.049 0.000 2.586 102 A HA 0.631 4.938 4.320 -0.022 0.000 0.290 102 A C -1.699 175.912 177.584 0.046 0.000 1.086 102 A CA -0.962 51.101 52.037 0.044 0.000 0.665 102 A CB 1.341 20.372 19.000 0.051 0.000 1.279 102 A HN 0.766 nan 8.150 nan 0.000 0.423 103 N N 1.498 120.216 118.700 0.029 0.000 2.443 103 N HA 0.502 5.229 4.740 -0.022 0.000 0.269 103 N C -1.160 174.346 175.510 -0.006 0.000 0.985 103 N CA -0.333 52.723 53.050 0.010 0.000 0.921 103 N CB 1.705 40.188 38.487 -0.007 0.000 1.195 103 N HN 0.751 nan 8.380 nan 0.000 0.492 104 K N 0.297 120.690 120.400 -0.013 0.000 2.548 104 K HA 0.408 4.715 4.320 -0.022 0.000 0.282 104 K C -1.211 175.355 176.600 -0.058 0.000 1.006 104 K CA -0.754 55.524 56.287 -0.015 0.000 0.892 104 K CB 1.203 33.752 32.500 0.082 0.000 1.499 104 K HN 0.288 nan 8.250 nan 0.000 0.433 105 H N 0.995 120.094 119.070 0.048 0.000 2.652 105 H HA 0.295 4.838 4.556 -0.023 0.000 0.349 105 H C 0.101 175.432 175.328 0.006 0.000 1.099 105 H CA -0.183 55.882 56.048 0.029 0.000 1.417 105 H CB 0.595 30.368 29.762 0.019 0.000 1.457 105 H HN 0.528 nan 8.280 nan 0.000 0.568 106 I N 0.378 120.994 120.570 0.077 0.000 2.607 106 I HA 0.545 4.702 4.170 -0.022 0.000 0.305 106 I C -0.746 175.273 176.117 -0.163 0.000 0.995 106 I CA -0.859 60.395 61.300 -0.076 0.000 1.148 106 I CB 1.556 39.528 38.000 -0.046 0.000 1.323 106 I HN 0.411 nan 8.210 nan 0.000 0.461 107 I N 6.059 126.416 120.570 -0.355 0.000 2.439 107 I HA 0.469 4.626 4.170 -0.022 0.000 0.285 107 I C -0.396 175.499 176.117 -0.369 0.000 1.021 107 I CA -0.878 60.264 61.300 -0.263 0.000 1.091 107 I CB 1.908 39.790 38.000 -0.196 0.000 1.242 107 I HN 0.564 nan 8.210 nan 0.000 0.439 108 V N 2.580 122.374 119.914 -0.199 0.000 2.960 108 V HA 0.949 5.056 4.120 -0.022 0.000 0.315 108 V C -0.124 175.955 176.094 -0.024 0.000 1.087 108 V CA -0.749 61.465 62.300 -0.144 0.000 0.982 108 V CB 1.801 33.563 31.823 -0.101 0.000 1.039 108 V HN 0.734 nan 8.190 nan 0.000 0.437 109 A N 1.641 124.464 122.820 0.004 0.000 2.292 109 A HA 0.778 5.085 4.320 -0.022 0.000 0.319 109 A C -0.140 177.422 177.584 -0.036 0.000 1.206 109 A CA -0.359 51.700 52.037 0.036 0.000 0.835 109 A CB 0.453 19.509 19.000 0.094 0.000 1.164 109 A HN 1.154 nan 8.150 nan 0.000 0.505 110 c N 1.481 120.016 118.600 -0.110 0.000 2.529 110 c HA 0.885 5.442 4.570 -0.022 0.000 0.329 110 c C 0.198 173.990 174.090 -0.497 0.000 1.194 110 c CA -0.479 55.579 56.329 -0.452 0.000 1.779 110 c CB 0.907 42.866 42.510 -0.919 0.000 2.322 110 c HN 0.977 nan 8.230 nan 0.000 0.500 111 E N -0.198 119.732 120.200 -0.450 0.000 2.437 111 E HA 0.579 4.916 4.350 -0.022 0.000 0.280 111 E C -0.154 176.427 176.600 -0.032 0.000 1.044 111 E CA -0.227 56.093 56.400 -0.133 0.000 0.826 111 E CB 2.038 31.718 29.700 -0.033 0.000 1.358 111 E HN 1.282 nan 8.360 nan 0.000 0.459 112 G N 1.260 110.121 108.800 0.102 0.000 2.741 112 G HA2 -0.223 3.724 3.960 -0.022 0.000 0.222 112 G HA3 -0.223 3.724 3.960 -0.022 0.000 0.222 112 G C -0.743 174.245 174.900 0.147 0.000 1.364 112 G CA 0.021 45.178 45.100 0.094 0.000 0.866 112 G HN 0.592 nan 8.290 nan 0.000 0.555 113 N N 0.857 119.607 118.700 0.083 0.000 2.533 113 N HA 0.603 5.330 4.740 -0.022 0.000 0.289 113 N C -1.509 174.026 175.510 0.041 0.000 1.103 113 N CA -0.684 52.408 53.050 0.071 0.000 0.877 113 N CB 1.355 39.870 38.487 0.048 0.000 1.419 113 N HN 0.754 nan 8.380 nan 0.000 0.517 114 P HA 0.053 nan 4.420 nan 0.000 0.270 114 P C -0.970 176.392 177.300 0.103 0.000 1.223 114 P CA -0.069 63.067 63.100 0.059 0.000 0.785 114 P CB 0.465 32.184 31.700 0.033 0.000 0.923 115 Y N 2.085 122.358 120.300 -0.045 0.000 2.624 115 Y HA 0.299 4.837 4.550 -0.020 0.000 0.354 115 Y C 0.333 176.188 175.900 -0.073 0.000 1.051 115 Y CA -0.251 57.813 58.100 -0.059 0.000 1.377 115 Y CB -0.354 38.055 38.460 -0.084 0.000 1.168 115 Y HN 0.229 nan 8.280 nan 0.000 0.525 116 V N 4.014 123.813 119.914 -0.192 0.000 3.141 116 V HA 0.746 4.853 4.120 -0.022 0.000 0.312 116 V C -2.914 173.036 176.094 -0.240 0.000 1.157 116 V CA -3.398 58.793 62.300 -0.182 0.000 1.041 116 V CB 1.985 33.753 31.823 -0.091 0.000 1.071 116 V HN 0.437 nan 8.190 nan 0.000 0.441 117 P HA 0.307 nan 4.420 nan 0.000 0.271 117 P C 0.450 177.665 177.300 -0.142 0.000 1.216 117 P CA 0.258 63.275 63.100 -0.137 0.000 0.771 117 P CB 1.033 32.692 31.700 -0.068 0.000 0.864 118 V N -0.546 119.261 119.914 -0.177 0.000 3.497 118 V HA 0.357 4.464 4.120 -0.022 0.000 0.272 118 V C 0.105 175.882 176.094 -0.528 0.000 1.474 118 V CA 0.542 62.649 62.300 -0.322 0.000 1.025 118 V CB -0.396 31.211 31.823 -0.360 0.000 0.820 118 V HN 0.450 nan 8.190 nan 0.000 0.437 119 H N -0.296 118.771 119.070 -0.006 0.000 2.974 119 H HA 0.477 5.032 4.556 -0.000 0.000 0.366 119 H C -1.941 173.417 175.328 0.050 0.000 1.155 119 H CA -0.859 55.205 56.048 0.026 0.000 1.186 119 H CB 2.379 32.143 29.762 0.003 0.000 1.799 119 H HN 0.237 nan 8.280 nan 0.000 0.541 120 F N 2.411 122.413 119.950 0.088 0.000 2.335 120 F HA 0.102 4.611 4.527 -0.029 0.000 0.365 120 F C 1.122 176.935 175.800 0.023 0.000 1.122 120 F CA -0.316 57.699 58.000 0.024 0.000 1.151 120 F CB 0.377 39.366 39.000 -0.019 0.000 1.282 120 F HN 0.576 nan 8.300 nan 0.000 0.513 121 D N 3.576 123.860 120.400 -0.192 0.000 2.091 121 D HA 0.196 4.823 4.640 -0.022 0.000 0.199 121 D C 0.329 176.567 176.300 -0.104 0.000 0.980 121 D CA 1.674 55.605 54.000 -0.115 0.000 0.831 121 D CB 0.339 41.060 40.800 -0.132 0.000 0.987 121 D HN 0.591 nan 8.370 nan 0.000 0.460 122 A N -1.873 120.770 122.820 -0.294 0.000 2.410 122 A HA 0.625 4.932 4.320 -0.022 0.000 0.300 122 A C -1.373 176.106 177.584 -0.174 0.000 1.077 122 A CA -0.595 51.382 52.037 -0.100 0.000 0.610 122 A CB 0.861 19.842 19.000 -0.032 0.000 1.371 122 A HN -0.022 nan 8.150 nan 0.000 0.510 123 S N -1.197 114.536 115.700 0.055 0.000 2.541 123 S HA 0.749 5.206 4.470 -0.022 0.000 0.280 123 S C -0.768 173.887 174.600 0.092 0.000 1.112 123 S CA -0.430 57.829 58.200 0.099 0.000 0.925 123 S CB 1.752 65.098 63.200 0.244 0.000 1.067 123 S HN 1.128 nan 8.310 nan 0.000 0.479 124 V N 0.000 119.984 119.914 0.116 0.000 2.409 124 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 124 V CA 0.000 62.374 62.300 0.123 0.000 1.235 124 V CB 0.000 31.872 31.823 0.081 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556