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 1rbd_1_A 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 0.000 174.612 174.600 0.019 0.000 1.055 21 S CA 0.000 58.221 58.200 0.035 0.000 1.107 21 S CB 0.000 63.200 63.200 0.000 0.000 0.593 22 S N 0.800 116.518 115.700 0.030 0.000 2.703 22 S HA 0.451 4.909 4.470 -0.020 0.000 0.273 22 S C 0.886 175.499 174.600 0.021 0.000 1.178 22 S CA -0.576 57.636 58.200 0.021 0.000 0.838 22 S CB 1.031 64.246 63.200 0.026 0.000 1.178 22 S HN 0.672 nan 8.310 nan 0.000 0.494 23 S N 0.889 116.600 115.700 0.019 0.000 2.515 23 S HA -0.040 4.418 4.470 -0.020 0.000 0.231 23 S C 0.598 175.216 174.600 0.031 0.000 0.987 23 S CA 0.520 58.730 58.200 0.017 0.000 0.936 23 S CB -1.022 62.186 63.200 0.014 0.000 0.766 23 S HN 0.755 nan 8.310 nan 0.000 0.528 24 N N 0.990 119.720 118.700 0.050 0.000 2.415 24 N HA -0.023 4.705 4.740 -0.020 0.000 0.248 24 N C 0.512 176.071 175.510 0.082 0.000 1.271 24 N CA -0.530 52.568 53.050 0.080 0.000 0.913 24 N CB -0.079 38.468 38.487 0.100 0.000 1.129 24 N HN 0.132 nan 8.380 nan 0.000 0.444 25 Y N 0.955 121.250 120.300 -0.009 0.000 2.114 25 Y HA -0.271 4.266 4.550 -0.021 0.000 0.282 25 Y C 2.013 177.879 175.900 -0.056 0.000 1.165 25 Y CA 1.632 59.705 58.100 -0.045 0.000 1.148 25 Y CB -0.544 37.889 38.460 -0.044 0.000 0.972 25 Y HN 0.643 nan 8.280 nan 0.000 0.504 26 c N 0.816 119.441 118.600 0.043 0.000 2.453 26 c HA -0.182 4.376 4.570 -0.020 0.000 0.277 26 c C 2.587 176.570 174.090 -0.179 0.000 1.262 26 c CA 1.443 57.727 56.329 -0.075 0.000 1.718 26 c CB -1.439 41.127 42.510 0.093 0.000 2.031 26 c HN 0.651 nan 8.230 nan 0.000 0.480 27 N N 0.244 118.941 118.700 -0.006 0.000 2.104 27 N HA -0.190 4.538 4.740 -0.020 0.000 0.190 27 N C 1.837 177.308 175.510 -0.066 0.000 1.024 27 N CA 1.336 54.413 53.050 0.045 0.000 0.853 27 N CB -0.265 38.288 38.487 0.108 0.000 1.008 27 N HN 0.689 nan 8.380 nan 0.000 0.424 28 Q N 0.194 119.920 119.800 -0.124 0.000 2.016 28 Q HA -0.033 4.295 4.340 -0.020 0.000 0.200 28 Q C 2.115 177.962 176.000 -0.255 0.000 0.978 28 Q CA 1.098 56.804 55.803 -0.162 0.000 0.833 28 Q CB -0.026 28.611 28.738 -0.168 0.000 0.895 28 Q HN 0.325 nan 8.270 nan 0.000 0.427 29 M N -0.206 119.108 119.600 -0.477 0.000 2.229 29 M HA -0.066 4.402 4.480 -0.020 0.000 0.264 29 M C 2.025 178.188 176.300 -0.227 0.000 1.063 29 M CA 1.148 56.117 55.300 -0.552 0.000 1.114 29 M CB -0.487 31.359 32.600 -1.257 0.000 1.387 29 M HN 0.316 nan 8.290 nan 0.000 0.420 30 M N -0.556 118.948 119.600 -0.159 0.000 2.229 30 M HA -0.157 4.311 4.480 -0.020 0.000 0.264 30 M C 1.997 178.272 176.300 -0.043 0.000 1.063 30 M CA 1.401 56.658 55.300 -0.072 0.000 1.114 30 M CB -1.075 31.342 32.600 -0.305 0.000 1.387 30 M HN 0.077 nan 8.290 nan 0.000 0.420 31 K N 0.873 121.238 120.400 -0.058 0.000 1.991 31 K HA -0.052 4.256 4.320 -0.020 0.000 0.207 31 K C 2.148 178.732 176.600 -0.027 0.000 1.045 31 K CA 1.836 58.111 56.287 -0.020 0.000 0.937 31 K CB -0.361 32.127 32.500 -0.020 0.000 0.720 31 K HN 0.354 nan 8.250 nan 0.000 0.438 32 S N 0.391 116.055 115.700 -0.061 0.000 2.383 32 S HA -0.135 4.323 4.470 -0.020 0.000 0.229 32 S C 1.590 176.172 174.600 -0.030 0.000 1.030 32 S CA 0.873 59.040 58.200 -0.055 0.000 1.002 32 S CB -0.323 62.822 63.200 -0.091 0.000 0.829 32 S HN 0.140 nan 8.310 nan 0.000 0.467 33 R N 2.149 122.639 120.500 -0.016 0.000 2.335 33 R HA 0.229 4.557 4.340 -0.020 0.000 0.223 33 R C 0.451 176.764 176.300 0.022 0.000 0.940 33 R CA 0.313 56.426 56.100 0.023 0.000 1.086 33 R CB -1.757 28.602 30.300 0.099 0.000 1.073 33 R HN 0.808 nan 8.270 nan 0.000 0.504 34 N N 0.442 119.150 118.700 0.013 0.000 2.758 34 N HA -0.205 4.523 4.740 -0.020 0.000 0.248 34 N C -0.152 175.369 175.510 0.019 0.000 1.076 34 N CA -0.114 52.946 53.050 0.017 0.000 0.696 34 N CB -0.612 37.883 38.487 0.013 0.000 0.979 34 N HN 0.128 nan 8.380 nan 0.000 0.550 35 L N -0.483 120.752 121.223 0.019 0.000 2.425 35 L HA 0.149 4.477 4.340 -0.020 0.000 0.215 35 L C 2.022 178.921 176.870 0.049 0.000 1.065 35 L CA 1.663 56.511 54.840 0.012 0.000 0.842 35 L CB 0.294 42.338 42.059 -0.024 0.000 1.033 35 L HN 0.479 nan 8.230 nan 0.000 0.474 36 T N -5.259 109.338 114.554 0.072 0.000 3.296 36 T HA 0.199 4.537 4.350 -0.020 0.000 0.285 36 T C 1.208 176.009 174.700 0.169 0.000 1.014 36 T CA -0.389 61.797 62.100 0.144 0.000 0.920 36 T CB 0.095 69.074 68.868 0.185 0.000 1.143 36 T HN -0.002 nan 8.240 nan 0.000 0.522 37 K N 1.638 122.112 120.400 0.123 0.000 2.167 37 K HA -0.006 4.302 4.320 -0.020 0.000 0.203 37 K C 0.856 177.590 176.600 0.223 0.000 1.052 37 K CA 1.506 57.873 56.287 0.133 0.000 0.956 37 K CB 0.120 32.665 32.500 0.075 0.000 0.735 37 K HN 0.522 nan 8.250 nan 0.000 0.451 38 D N -0.568 119.931 120.400 0.165 0.000 2.540 38 D HA 0.032 4.660 4.640 -0.020 0.000 0.229 38 D C -0.031 176.139 176.300 -0.217 0.000 1.250 38 D CA -0.414 53.623 54.000 0.061 0.000 0.817 38 D CB 0.204 41.000 40.800 -0.008 0.000 1.060 38 D HN 0.130 nan 8.370 nan 0.000 0.508 39 R N -2.174 118.301 120.500 -0.042 0.000 2.780 39 R HA 0.562 4.890 4.340 -0.020 0.000 0.280 39 R C -1.791 174.620 176.300 0.185 0.000 1.016 39 R CA -0.890 55.135 56.100 -0.124 0.000 0.854 39 R CB 0.174 30.417 30.300 -0.095 0.000 1.293 39 R HN -0.054 nan 8.270 nan 0.000 0.483 40 c N 1.260 119.967 118.600 0.177 0.000 2.281 40 c HA 0.479 5.037 4.570 -0.020 0.000 0.325 40 c C -0.067 174.118 174.090 0.157 0.000 1.282 40 c CA -0.475 55.981 56.329 0.212 0.000 1.640 40 c CB 0.783 43.382 42.510 0.150 0.000 2.288 40 c HN 0.677 nan 8.230 nan 0.000 0.507 41 K N 3.995 124.518 120.400 0.206 0.000 2.234 41 K HA 0.245 4.553 4.320 -0.020 0.000 0.282 41 K C -1.763 174.948 176.600 0.184 0.000 1.039 41 K CA -1.123 55.245 56.287 0.135 0.000 0.928 41 K CB 1.172 33.721 32.500 0.082 0.000 1.039 41 K HN 0.292 nan 8.250 nan 0.000 0.470 42 P HA -0.151 nan 4.420 nan 0.000 0.216 42 P C -0.428 176.963 177.300 0.151 0.000 1.153 42 P CA 0.719 63.877 63.100 0.096 0.000 0.848 42 P CB 0.149 31.875 31.700 0.045 0.000 0.787 43 V N -4.485 115.492 119.914 0.105 0.000 2.971 43 V HA 0.768 4.876 4.120 -0.020 0.000 0.309 43 V C -1.260 174.814 176.094 -0.034 0.000 1.130 43 V CA -1.133 61.209 62.300 0.070 0.000 0.964 43 V CB 2.158 34.000 31.823 0.032 0.000 1.029 43 V HN -0.080 nan 8.190 nan 0.000 0.427 44 N N 0.625 119.253 118.700 -0.121 0.000 2.446 44 N HA 0.694 5.422 4.740 -0.020 0.000 0.272 44 N C -1.206 174.055 175.510 -0.414 0.000 1.127 44 N CA -0.144 52.716 53.050 -0.318 0.000 0.896 44 N CB 2.719 40.947 38.487 -0.431 0.000 1.658 44 N HN 0.961 nan 8.380 nan 0.000 0.483 45 T N 2.225 116.417 114.554 -0.603 0.000 2.823 45 T HA 0.543 4.881 4.350 -0.020 0.000 0.279 45 T C -0.994 173.277 174.700 -0.715 0.000 0.998 45 T CA -0.167 61.581 62.100 -0.585 0.000 0.994 45 T CB 0.260 68.661 68.868 -0.779 0.000 0.960 45 T HN 0.256 nan 8.240 nan 0.000 0.448 46 F N 1.509 121.316 119.950 -0.238 0.000 2.469 46 F HA 0.574 5.093 4.527 -0.013 0.000 0.332 46 F C 0.007 175.607 175.800 -0.334 0.000 1.103 46 F CA -1.038 56.817 58.000 -0.241 0.000 0.979 46 F CB 1.505 40.433 39.000 -0.121 0.000 1.137 46 F HN 0.188 nan 8.300 nan 0.000 0.463 47 V N 3.295 123.152 119.914 -0.096 0.000 2.435 47 V HA 0.258 4.366 4.120 -0.020 0.000 0.290 47 V C -0.237 175.750 176.094 -0.179 0.000 1.030 47 V CA -0.807 61.441 62.300 -0.087 0.000 0.881 47 V CB 1.107 32.977 31.823 0.079 0.000 0.983 47 V HN 0.632 nan 8.190 nan 0.000 0.445 48 H N 4.211 123.330 119.070 0.082 0.000 2.482 48 H HA 0.527 5.071 4.556 -0.019 0.000 0.231 48 H C -0.370 174.977 175.328 0.032 0.000 1.612 48 H CA -0.236 55.838 56.048 0.042 0.000 1.279 48 H CB 0.482 30.240 29.762 -0.006 0.000 1.562 48 H HN 0.633 nan 8.280 nan 0.000 0.553 49 E N 0.734 120.996 120.200 0.105 0.000 2.446 49 E HA 0.187 4.524 4.350 -0.020 0.000 0.276 49 E C -0.159 176.475 176.600 0.058 0.000 0.969 49 E CA -0.763 55.681 56.400 0.073 0.000 0.800 49 E CB 2.036 31.771 29.700 0.058 0.000 1.341 49 E HN 0.394 nan 8.360 nan 0.000 0.460 50 S N 0.232 115.958 115.700 0.043 0.000 2.572 50 S HA 0.150 4.608 4.470 -0.020 0.000 0.279 50 S C 1.500 176.118 174.600 0.030 0.000 1.341 50 S CA -0.473 57.748 58.200 0.035 0.000 1.043 50 S CB 0.423 63.639 63.200 0.027 0.000 0.887 50 S HN 0.580 nan 8.310 nan 0.000 0.516 51 L N 1.937 123.175 121.223 0.027 0.000 2.043 51 L HA -0.184 4.144 4.340 -0.020 0.000 0.212 51 L C 2.902 179.779 176.870 0.012 0.000 1.075 51 L CA 1.904 56.756 54.840 0.020 0.000 0.752 51 L CB -0.982 41.087 42.059 0.016 0.000 0.891 51 L HN 0.991 nan 8.230 nan 0.000 0.432 52 A N -0.824 122.002 122.820 0.011 0.000 1.968 52 A HA -0.193 4.115 4.320 -0.020 0.000 0.217 52 A C 1.787 179.374 177.584 0.004 0.000 1.169 52 A CA 1.636 53.676 52.037 0.005 0.000 0.638 52 A CB -0.351 18.653 19.000 0.007 0.000 0.812 52 A HN 0.364 nan 8.150 nan 0.000 0.446 53 D N -0.319 120.088 120.400 0.011 0.000 2.183 53 D HA -0.067 4.561 4.640 -0.020 0.000 0.203 53 D C 2.001 178.304 176.300 0.005 0.000 0.969 53 D CA 1.116 55.124 54.000 0.012 0.000 0.842 53 D CB -0.236 40.577 40.800 0.021 0.000 0.957 53 D HN 0.224 nan 8.370 nan 0.000 0.484 54 V N 0.793 120.713 119.914 0.009 0.000 2.358 54 V HA -0.233 3.875 4.120 -0.020 0.000 0.246 54 V C 2.358 178.440 176.094 -0.021 0.000 1.047 54 V CA 1.515 63.818 62.300 0.005 0.000 1.035 54 V CB -0.503 31.336 31.823 0.027 0.000 0.658 54 V HN 0.187 nan 8.190 nan 0.000 0.452 55 Q N -0.083 119.704 119.800 -0.022 0.000 2.170 55 Q HA -0.130 4.197 4.340 -0.020 0.000 0.203 55 Q C 2.328 178.295 176.000 -0.055 0.000 0.976 55 Q CA 1.518 57.296 55.803 -0.042 0.000 0.858 55 Q CB -0.404 28.317 28.738 -0.028 0.000 0.907 55 Q HN 0.676 nan 8.270 nan 0.000 0.433 56 A N 0.319 123.115 122.820 -0.040 0.000 2.070 56 A HA -0.110 4.198 4.320 -0.020 0.000 0.220 56 A C 2.189 179.719 177.584 -0.089 0.000 1.159 56 A CA 0.921 52.930 52.037 -0.047 0.000 0.656 56 A CB -0.405 18.584 19.000 -0.017 0.000 0.800 56 A HN 0.217 nan 8.150 nan 0.000 0.453 57 V N -1.088 118.767 119.914 -0.098 0.000 2.720 57 V HA -0.282 3.826 4.120 -0.020 0.000 0.256 57 V C 2.266 178.247 176.094 -0.188 0.000 1.082 57 V CA 1.726 63.948 62.300 -0.129 0.000 1.101 57 V CB -1.071 30.700 31.823 -0.086 0.000 0.693 57 V HN 0.712 nan 8.190 nan 0.000 0.479 58 c N 0.789 119.238 118.600 -0.251 0.000 2.466 58 c HA -0.017 4.541 4.570 -0.020 0.000 0.283 58 c C 2.354 176.045 174.090 -0.665 0.000 1.472 58 c CA 1.036 57.055 56.329 -0.517 0.000 1.765 58 c CB -1.504 40.803 42.510 -0.338 0.000 1.724 58 c HN 0.721 nan 8.230 nan 0.000 0.560 59 S N -1.499 113.997 115.700 -0.341 0.000 2.663 59 S HA 0.225 4.683 4.470 -0.020 0.000 0.243 59 S C 0.398 174.924 174.600 -0.123 0.000 1.009 59 S CA -0.374 57.689 58.200 -0.228 0.000 0.988 59 S CB 0.002 63.144 63.200 -0.098 0.000 0.896 59 S HN 0.685 nan 8.310 nan 0.000 0.502 60 Q N 1.211 120.903 119.800 -0.181 0.000 3.073 60 Q HA 0.397 4.725 4.340 -0.020 0.000 0.219 60 Q C -0.365 175.585 176.000 -0.083 0.000 1.167 60 Q CA -0.574 55.002 55.803 -0.379 0.000 0.334 60 Q CB 0.065 28.329 28.738 -0.791 0.000 5.769 60 Q HN 0.158 nan 8.270 nan 0.000 0.319 61 K N 1.977 122.302 120.400 -0.124 0.000 2.284 61 K HA 0.103 4.411 4.320 -0.020 0.000 0.287 61 K C -0.865 175.764 176.600 0.050 0.000 1.081 61 K CA -0.013 56.319 56.287 0.074 0.000 0.910 61 K CB 0.033 32.582 32.500 0.081 0.000 1.088 61 K HN 0.241 nan 8.250 nan 0.000 0.478 62 N N 3.113 121.819 118.700 0.011 0.000 2.468 62 N HA 0.162 4.890 4.740 -0.020 0.000 0.265 62 N C -0.949 174.413 175.510 -0.247 0.000 1.199 62 N CA -0.083 52.759 53.050 -0.347 0.000 0.928 62 N CB 0.424 38.787 38.487 -0.207 0.000 1.059 62 N HN 0.326 nan 8.380 nan 0.000 0.467 63 V N 0.068 119.791 119.914 -0.319 0.000 3.159 63 V HA 0.907 5.014 4.120 -0.020 0.000 0.308 63 V C -0.081 175.901 176.094 -0.186 0.000 1.190 63 V CA -1.385 60.805 62.300 -0.184 0.000 1.037 63 V CB 1.013 32.755 31.823 -0.134 0.000 1.060 63 V HN 0.724 nan 8.190 nan 0.000 0.437 64 A N 0.416 123.166 122.820 -0.118 0.000 2.371 64 A HA 0.631 4.939 4.320 -0.020 0.000 0.257 64 A C 0.346 177.878 177.584 -0.088 0.000 1.089 64 A CA -0.123 51.858 52.037 -0.094 0.000 0.794 64 A CB 0.081 19.044 19.000 -0.063 0.000 1.029 64 A HN 1.180 nan 8.150 nan 0.000 0.488 65 c N 0.865 119.422 118.600 -0.073 0.000 2.422 65 c HA 0.269 4.827 4.570 -0.020 0.000 0.364 65 c C 1.995 176.057 174.090 -0.046 0.000 1.251 65 c CA -0.599 55.694 56.329 -0.060 0.000 2.441 65 c CB 0.539 43.020 42.510 -0.048 0.000 2.393 65 c HN 1.053 nan 8.230 nan 0.000 0.606 66 K N 1.662 122.039 120.400 -0.039 0.000 2.189 66 K HA -0.220 4.088 4.320 -0.020 0.000 0.207 66 K C 1.264 177.847 176.600 -0.029 0.000 1.046 66 K CA 2.168 58.437 56.287 -0.030 0.000 0.928 66 K CB -0.228 32.258 32.500 -0.024 0.000 0.720 66 K HN 0.765 nan 8.250 nan 0.000 0.458 67 N N -0.578 118.102 118.700 -0.032 0.000 2.322 67 N HA 0.027 4.754 4.740 -0.020 0.000 0.194 67 N C 0.934 176.428 175.510 -0.027 0.000 1.126 67 N CA 0.809 53.841 53.050 -0.030 0.000 0.845 67 N CB 0.572 39.038 38.487 -0.035 0.000 0.976 67 N HN 0.247 nan 8.380 nan 0.000 0.475 68 G N -0.636 108.146 108.800 -0.029 0.000 2.179 68 G HA2 -0.358 3.590 3.960 -0.020 0.000 0.260 68 G HA3 -0.358 3.590 3.960 -0.020 0.000 0.260 68 G C 0.012 174.895 174.900 -0.027 0.000 0.977 68 G CA 0.516 45.599 45.100 -0.028 0.000 0.641 68 G HN 0.670 nan 8.290 nan 0.000 0.533 69 Q N 0.998 120.782 119.800 -0.026 0.000 2.417 69 Q HA 0.584 4.912 4.340 -0.020 0.000 0.241 69 Q C 1.385 177.365 176.000 -0.033 0.000 1.008 69 Q CA 1.022 56.813 55.803 -0.019 0.000 0.901 69 Q CB 0.766 29.498 28.738 -0.010 0.000 1.259 69 Q HN 0.558 nan 8.270 nan 0.000 0.489 70 T N -0.922 113.615 114.554 -0.028 0.000 3.248 70 T HA 0.194 4.532 4.350 -0.020 0.000 0.271 70 T C 0.079 174.732 174.700 -0.077 0.000 1.005 70 T CA -0.327 61.735 62.100 -0.063 0.000 0.902 70 T CB -0.438 68.402 68.868 -0.046 0.000 1.102 70 T HN 0.626 nan 8.240 nan 0.000 0.548 71 N N 0.396 119.080 118.700 -0.026 0.000 2.380 71 N HA 0.167 4.895 4.740 -0.020 0.000 0.255 71 N C -0.504 174.995 175.510 -0.019 0.000 1.158 71 N CA -0.434 52.655 53.050 0.065 0.000 0.878 71 N CB -0.564 38.031 38.487 0.179 0.000 1.138 71 N HN 0.276 nan 8.380 nan 0.000 0.509 72 c N 0.507 118.962 118.600 -0.242 0.000 2.397 72 c HA 0.626 5.184 4.570 -0.020 0.000 0.343 72 c C -0.777 172.978 174.090 -0.557 0.000 1.188 72 c CA -0.360 55.843 56.329 -0.210 0.000 1.992 72 c CB -0.054 42.370 42.510 -0.143 0.000 2.358 72 c HN 0.432 nan 8.230 nan 0.000 0.518 73 Y N 0.605 120.864 120.300 -0.067 0.000 2.504 73 Y HA 0.486 5.024 4.550 -0.020 0.000 0.344 73 Y C -0.122 175.711 175.900 -0.112 0.000 1.023 73 Y CA -0.503 57.550 58.100 -0.078 0.000 1.020 73 Y CB 1.250 39.665 38.460 -0.075 0.000 1.282 73 Y HN 0.611 nan 8.280 nan 0.000 0.454 74 Q N 2.004 121.807 119.800 0.006 0.000 2.293 74 Q HA 0.533 4.861 4.340 -0.020 0.000 0.261 74 Q C -0.692 175.281 176.000 -0.045 0.000 0.960 74 Q CA -0.881 54.905 55.803 -0.028 0.000 0.882 74 Q CB 1.338 30.053 28.738 -0.040 0.000 1.275 74 Q HN 0.806 nan 8.270 nan 0.000 0.445 75 S N 3.042 118.739 115.700 -0.005 0.000 2.562 75 S HA 0.037 4.495 4.470 -0.020 0.000 0.281 75 S C 0.475 175.165 174.600 0.150 0.000 1.333 75 S CA -0.373 57.822 58.200 -0.008 0.000 1.052 75 S CB 0.336 63.554 63.200 0.030 0.000 0.884 75 S HN 0.646 nan 8.310 nan 0.000 0.506 76 Y N 2.046 122.431 120.300 0.140 0.000 2.181 76 Y HA 0.042 4.581 4.550 -0.019 0.000 0.288 76 Y C 1.995 178.021 175.900 0.208 0.000 1.146 76 Y CA 0.992 59.181 58.100 0.148 0.000 1.164 76 Y CB -0.757 37.754 38.460 0.085 0.000 0.982 76 Y HN 0.742 nan 8.280 nan 0.000 0.515 77 S N -0.875 114.974 115.700 0.248 0.000 2.718 77 S HA 0.436 4.894 4.470 -0.020 0.000 0.300 77 S C -0.039 174.404 174.600 -0.262 0.000 1.117 77 S CA -0.523 57.703 58.200 0.043 0.000 1.002 77 S CB 0.653 63.884 63.200 0.052 0.000 1.092 77 S HN 0.293 nan 8.310 nan 0.000 0.542 78 T N 1.062 115.365 114.554 -0.419 0.000 2.899 78 T HA 0.563 4.901 4.350 -0.020 0.000 0.295 78 T C -0.087 174.531 174.700 -0.135 0.000 1.033 78 T CA -0.448 61.416 62.100 -0.393 0.000 1.084 78 T CB 0.205 68.896 68.868 -0.294 0.000 0.979 78 T HN 0.569 nan 8.240 nan 0.000 0.532 79 M N 1.612 121.173 119.600 -0.066 0.000 2.591 79 M HA 0.380 4.848 4.480 -0.020 0.000 0.306 79 M C 0.171 176.494 176.300 0.039 0.000 1.190 79 M CA -0.916 54.387 55.300 0.005 0.000 0.889 79 M CB 2.584 35.204 32.600 0.033 0.000 1.728 79 M HN 0.758 nan 8.290 nan 0.000 0.458 80 S N 2.701 118.441 115.700 0.067 0.000 2.488 80 S HA 0.499 4.957 4.470 -0.020 0.000 0.278 80 S C -0.731 173.974 174.600 0.175 0.000 1.259 80 S CA -0.516 57.749 58.200 0.108 0.000 1.061 80 S CB -0.466 62.799 63.200 0.108 0.000 0.910 80 S HN 0.486 nan 8.310 nan 0.000 0.491 81 I N 2.093 122.764 120.570 0.169 0.000 2.828 81 I HA 0.690 4.848 4.170 -0.020 0.000 0.302 81 I C -0.633 175.593 176.117 0.181 0.000 1.101 81 I CA -0.567 60.824 61.300 0.151 0.000 1.031 81 I CB 2.395 40.469 38.000 0.123 0.000 1.231 81 I HN 0.328 nan 8.210 nan 0.000 0.427 82 T N 2.731 117.394 114.554 0.182 0.000 2.786 82 T HA 0.410 4.748 4.350 -0.020 0.000 0.283 82 T C -1.030 173.774 174.700 0.173 0.000 0.992 82 T CA -0.412 61.814 62.100 0.210 0.000 0.954 82 T CB 0.788 69.841 68.868 0.307 0.000 0.934 82 T HN 0.544 nan 8.240 nan 0.000 0.440 83 D N 1.869 122.344 120.400 0.125 0.000 2.210 83 D HA 0.358 4.986 4.640 -0.020 0.000 0.249 83 D C -0.488 175.891 176.300 0.132 0.000 1.078 83 D CA -0.181 53.870 54.000 0.085 0.000 0.875 83 D CB 1.343 42.185 40.800 0.070 0.000 1.175 83 D HN 0.476 nan 8.370 nan 0.000 0.440 84 c N 2.665 121.330 118.600 0.109 0.000 2.340 84 c HA 0.530 5.088 4.570 -0.020 0.000 0.323 84 c C 0.344 174.572 174.090 0.231 0.000 1.260 84 c CA -0.800 55.629 56.329 0.166 0.000 1.464 84 c CB 0.533 43.061 42.510 0.030 0.000 2.156 84 c HN 0.531 nan 8.230 nan 0.000 0.476 85 R N 2.166 122.850 120.500 0.305 0.000 2.575 85 R HA 0.328 4.656 4.340 -0.020 0.000 0.293 85 R C -0.488 175.908 176.300 0.160 0.000 0.983 85 R CA -0.353 55.889 56.100 0.237 0.000 0.887 85 R CB 1.102 31.472 30.300 0.117 0.000 1.184 85 R HN 0.818 nan 8.270 nan 0.000 0.445 86 E N 2.085 122.278 120.200 -0.012 0.000 2.465 86 E HA -0.034 4.304 4.350 -0.020 0.000 0.260 86 E C 0.004 176.506 176.600 -0.164 0.000 0.980 86 E CA 0.541 56.737 56.400 -0.340 0.000 0.927 86 E CB 0.796 30.324 29.700 -0.287 0.000 0.934 86 E HN 0.634 nan 8.360 nan 0.000 0.459 87 T N 0.201 114.648 114.554 -0.178 0.000 2.766 87 T HA 0.130 4.468 4.350 -0.020 0.000 0.295 87 T C 1.364 176.019 174.700 -0.076 0.000 1.024 87 T CA -0.363 61.685 62.100 -0.086 0.000 1.018 87 T CB 1.224 70.050 68.868 -0.071 0.000 1.002 87 T HN 0.499 nan 8.240 nan 0.000 0.532 88 G N -0.066 108.708 108.800 -0.044 0.000 2.471 88 G HA2 -0.073 3.875 3.960 -0.020 0.000 0.219 88 G HA3 -0.073 3.875 3.960 -0.020 0.000 0.219 88 G C 1.341 176.219 174.900 -0.037 0.000 1.125 88 G CA 0.442 45.522 45.100 -0.033 0.000 0.775 88 G HN 0.720 nan 8.290 nan 0.000 0.548 89 S N -0.303 115.371 115.700 -0.043 0.000 2.556 89 S HA 0.251 4.709 4.470 -0.020 0.000 0.216 89 S C 0.982 175.551 174.600 -0.052 0.000 0.970 89 S CA -0.246 57.931 58.200 -0.039 0.000 0.912 89 S CB 0.448 63.629 63.200 -0.031 0.000 0.790 89 S HN 0.263 nan 8.310 nan 0.000 0.504 90 S N 1.973 117.626 115.700 -0.078 0.000 2.528 90 S HA 0.475 4.932 4.470 -0.020 0.000 0.277 90 S C -0.627 173.942 174.600 -0.053 0.000 1.297 90 S CA -0.215 57.927 58.200 -0.096 0.000 1.052 90 S CB 0.246 63.331 63.200 -0.191 0.000 0.917 90 S HN 0.146 nan 8.310 nan 0.000 0.492 91 K N 3.187 123.569 120.400 -0.030 0.000 2.535 91 K HA 0.278 4.586 4.320 -0.020 0.000 0.250 91 K C -1.402 175.223 176.600 0.042 0.000 0.948 91 K CA -0.576 55.720 56.287 0.015 0.000 0.796 91 K CB 1.034 33.541 32.500 0.012 0.000 1.216 91 K HN 0.648 nan 8.250 nan 0.000 0.432 92 Y N 4.985 125.276 120.300 -0.015 0.000 2.811 92 Y HA -0.009 4.530 4.550 -0.018 0.000 0.334 92 Y C -0.916 174.983 175.900 -0.002 0.000 1.247 92 Y CA -0.542 57.557 58.100 -0.001 0.000 1.526 92 Y CB 0.736 39.199 38.460 0.005 0.000 1.284 92 Y HN 0.596 nan 8.280 nan 0.000 0.586 93 P HA -0.003 nan 4.420 nan 0.000 0.241 93 P C -0.882 176.155 177.300 -0.437 0.000 1.191 93 P CA 0.681 63.183 63.100 -0.997 0.000 0.771 93 P CB 0.216 31.415 31.700 -0.835 0.000 0.929 94 N N 0.197 118.773 118.700 -0.207 0.000 3.105 94 N HA 0.155 4.883 4.740 -0.020 0.000 0.256 94 N C -0.311 175.160 175.510 -0.064 0.000 1.174 94 N CA -0.354 52.629 53.050 -0.111 0.000 1.030 94 N CB -0.252 38.186 38.487 -0.082 0.000 1.305 94 N HN 0.081 nan 8.380 nan 0.000 0.509 95 c N 1.343 119.928 118.600 -0.025 0.000 2.657 95 c HA 0.497 5.055 4.570 -0.020 0.000 0.420 95 c C 1.044 175.088 174.090 -0.076 0.000 1.323 95 c CA -0.644 55.670 56.329 -0.024 0.000 1.894 95 c CB -1.064 41.547 42.510 0.167 0.000 2.681 95 c HN 0.630 nan 8.230 nan 0.000 0.613 96 A N 2.589 125.235 122.820 -0.290 0.000 2.398 96 A HA 0.781 5.089 4.320 -0.020 0.000 0.301 96 A C -1.463 175.858 177.584 -0.438 0.000 1.041 96 A CA -0.376 51.546 52.037 -0.192 0.000 0.711 96 A CB 0.752 19.681 19.000 -0.117 0.000 1.240 96 A HN 0.785 nan 8.150 nan 0.000 0.420 97 Y N 0.731 121.050 120.300 0.031 0.000 2.462 97 Y HA 0.600 5.136 4.550 -0.024 0.000 0.346 97 Y C 0.194 176.123 175.900 0.048 0.000 0.976 97 Y CA -0.776 57.349 58.100 0.043 0.000 1.044 97 Y CB 2.301 40.795 38.460 0.057 0.000 1.230 97 Y HN 0.678 nan 8.280 nan 0.000 0.455 98 K N 1.102 121.609 120.400 0.178 0.000 2.183 98 K HA 0.466 4.774 4.320 -0.020 0.000 0.274 98 K C -0.996 175.708 176.600 0.173 0.000 1.009 98 K CA -0.195 56.172 56.287 0.133 0.000 0.888 98 K CB 0.949 33.499 32.500 0.083 0.000 1.078 98 K HN 0.609 nan 8.250 nan 0.000 0.459 99 T N 3.901 118.544 114.554 0.149 0.000 2.749 99 T HA 0.370 4.708 4.350 -0.020 0.000 0.287 99 T C -0.880 173.887 174.700 0.111 0.000 0.970 99 T CA -0.492 61.703 62.100 0.158 0.000 0.980 99 T CB 0.971 69.939 68.868 0.166 0.000 0.924 99 T HN 0.609 nan 8.240 nan 0.000 0.456 100 T N 3.690 118.309 114.554 0.108 0.000 2.840 100 T HA 0.407 4.745 4.350 -0.020 0.000 0.287 100 T C -0.471 174.273 174.700 0.073 0.000 0.991 100 T CA -0.747 61.399 62.100 0.077 0.000 0.964 100 T CB 1.692 70.603 68.868 0.072 0.000 0.954 100 T HN 0.462 nan 8.240 nan 0.000 0.438 101 Q N 2.341 122.168 119.800 0.046 0.000 2.230 101 Q HA 0.776 5.104 4.340 -0.020 0.000 0.253 101 Q C -1.020 175.004 176.000 0.040 0.000 0.919 101 Q CA -0.386 55.438 55.803 0.035 0.000 0.908 101 Q CB 1.151 29.879 28.738 -0.016 0.000 1.245 101 Q HN 0.906 nan 8.270 nan 0.000 0.437 102 A N 3.620 126.473 122.820 0.053 0.000 2.599 102 A HA 0.698 5.006 4.320 -0.020 0.000 0.290 102 A C -1.590 176.026 177.584 0.053 0.000 1.101 102 A CA -0.978 51.089 52.037 0.050 0.000 0.674 102 A CB 1.451 20.487 19.000 0.060 0.000 1.277 102 A HN 0.794 nan 8.150 nan 0.000 0.419 103 N N 0.563 119.285 118.700 0.038 0.000 2.443 103 N HA 0.595 5.323 4.740 -0.020 0.000 0.269 103 N C -1.024 174.494 175.510 0.013 0.000 0.985 103 N CA -0.338 52.725 53.050 0.022 0.000 0.921 103 N CB 1.621 40.108 38.487 0.001 0.000 1.195 103 N HN 0.550 nan 8.380 nan 0.000 0.492 104 K N 0.514 120.921 120.400 0.013 0.000 2.509 104 K HA 0.382 4.690 4.320 -0.020 0.000 0.266 104 K C -1.104 175.484 176.600 -0.020 0.000 0.987 104 K CA -0.841 55.465 56.287 0.032 0.000 0.868 104 K CB 1.890 34.450 32.500 0.099 0.000 1.421 104 K HN 0.488 nan 8.250 nan 0.000 0.444 105 H N 1.851 120.945 119.070 0.039 0.000 2.683 105 H HA 0.212 4.755 4.556 -0.021 0.000 0.339 105 H C 0.064 175.383 175.328 -0.016 0.000 1.081 105 H CA -0.002 56.056 56.048 0.017 0.000 1.432 105 H CB 0.734 30.504 29.762 0.014 0.000 1.462 105 H HN 0.470 nan 8.280 nan 0.000 0.557 106 I N 0.530 121.120 120.570 0.033 0.000 2.577 106 I HA 0.477 4.635 4.170 -0.020 0.000 0.305 106 I C -0.674 175.323 176.117 -0.201 0.000 0.986 106 I CA -0.964 60.249 61.300 -0.146 0.000 1.189 106 I CB 1.381 39.266 38.000 -0.192 0.000 1.355 106 I HN 0.260 nan 8.210 nan 0.000 0.476 107 I N 5.928 126.287 120.570 -0.352 0.000 2.418 107 I HA 0.476 4.634 4.170 -0.020 0.000 0.287 107 I C -0.354 175.556 176.117 -0.345 0.000 1.008 107 I CA -0.599 60.553 61.300 -0.245 0.000 1.104 107 I CB 1.934 39.835 38.000 -0.165 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.800 122.596 119.914 -0.197 0.000 2.823 108 V HA 0.969 5.077 4.120 -0.020 0.000 0.312 108 V C -0.115 175.967 176.094 -0.020 0.000 1.072 108 V CA -0.890 61.325 62.300 -0.141 0.000 0.937 108 V CB 1.638 33.387 31.823 -0.123 0.000 1.013 108 V HN 0.750 nan 8.190 nan 0.000 0.430 109 A N 2.312 125.135 122.820 0.005 0.000 2.309 109 A HA 0.762 5.070 4.320 -0.020 0.000 0.298 109 A C -0.097 177.466 177.584 -0.035 0.000 1.165 109 A CA -0.320 51.736 52.037 0.032 0.000 0.821 109 A CB 0.477 19.522 19.000 0.074 0.000 1.102 109 A HN 1.149 nan 8.150 nan 0.000 0.500 110 c N 1.494 120.033 118.600 -0.102 0.000 2.456 110 c HA 0.854 5.412 4.570 -0.020 0.000 0.325 110 c C 0.144 173.905 174.090 -0.549 0.000 1.217 110 c CA -0.445 55.605 56.329 -0.466 0.000 1.687 110 c CB 0.809 42.774 42.510 -0.908 0.000 2.270 110 c HN 0.970 nan 8.230 nan 0.000 0.499 111 E N 0.107 120.016 120.200 -0.486 0.000 2.423 111 E HA 0.598 4.936 4.350 -0.020 0.000 0.280 111 E C -0.259 176.311 176.600 -0.049 0.000 1.030 111 E CA -0.222 56.091 56.400 -0.145 0.000 0.812 111 E CB 2.337 32.024 29.700 -0.022 0.000 1.313 111 E HN 1.267 nan 8.360 nan 0.000 0.456 112 G N 1.622 110.495 108.800 0.121 0.000 2.631 112 G HA2 -0.167 3.781 3.960 -0.020 0.000 0.504 112 G HA3 -0.167 3.781 3.960 -0.020 0.000 0.504 112 G C -1.099 173.903 174.900 0.171 0.000 1.306 112 G CA -0.581 44.581 45.100 0.105 0.000 0.897 112 G HN 0.428 nan 8.290 nan 0.000 0.520 113 N N 1.253 120.008 118.700 0.093 0.000 2.533 113 N HA 0.466 5.194 4.740 -0.020 0.000 0.289 113 N C -2.090 173.447 175.510 0.044 0.000 1.103 113 N CA -0.716 52.379 53.050 0.075 0.000 0.877 113 N CB 1.828 40.343 38.487 0.047 0.000 1.419 113 N HN 0.744 nan 8.380 nan 0.000 0.517 114 P HA 0.075 nan 4.420 nan 0.000 0.269 114 P C -0.725 176.636 177.300 0.100 0.000 1.209 114 P CA -0.087 63.049 63.100 0.059 0.000 0.776 114 P CB 0.698 32.417 31.700 0.031 0.000 0.876 115 Y N 2.830 123.103 120.300 -0.045 0.000 2.674 115 Y HA 0.281 4.820 4.550 -0.019 0.000 0.354 115 Y C 0.291 176.148 175.900 -0.073 0.000 1.089 115 Y CA -0.152 57.913 58.100 -0.057 0.000 1.444 115 Y CB -0.330 38.083 38.460 -0.078 0.000 1.187 115 Y HN 0.227 nan 8.280 nan 0.000 0.523 116 V N 4.178 123.982 119.914 -0.184 0.000 3.074 116 V HA 0.733 4.841 4.120 -0.020 0.000 0.314 116 V C -2.855 173.102 176.094 -0.229 0.000 1.117 116 V CA -3.410 58.792 62.300 -0.164 0.000 1.014 116 V CB 1.893 33.665 31.823 -0.084 0.000 1.057 116 V HN 0.462 nan 8.190 nan 0.000 0.438 117 P HA 0.251 nan 4.420 nan 0.000 0.267 117 P C 0.521 177.738 177.300 -0.137 0.000 1.205 117 P CA 0.248 63.266 63.100 -0.137 0.000 0.765 117 P CB 0.966 32.620 31.700 -0.077 0.000 0.828 118 V N -0.240 119.575 119.914 -0.164 0.000 3.562 118 V HA 0.345 4.453 4.120 -0.020 0.000 0.270 118 V C 0.291 176.085 176.094 -0.501 0.000 1.418 118 V CA 0.651 62.785 62.300 -0.277 0.000 1.033 118 V CB -0.462 31.210 31.823 -0.251 0.000 0.820 118 V HN 0.457 nan 8.190 nan 0.000 0.441 119 H N -0.606 118.464 119.070 0.000 0.000 3.012 119 H HA 0.502 5.058 4.556 0.001 0.000 0.367 119 H C -1.927 173.446 175.328 0.075 0.000 1.211 119 H CA -0.808 55.263 56.048 0.038 0.000 1.139 119 H CB 2.467 32.241 29.762 0.019 0.000 1.838 119 H HN 0.239 nan 8.280 nan 0.000 0.550 120 F N 1.576 121.582 119.950 0.093 0.000 2.391 120 F HA 0.094 4.604 4.527 -0.028 0.000 0.359 120 F C 1.051 176.873 175.800 0.037 0.000 1.122 120 F CA -0.151 57.868 58.000 0.032 0.000 1.120 120 F CB 0.718 39.713 39.000 -0.008 0.000 1.142 120 F HN 0.579 nan 8.300 nan 0.000 0.483 121 D N 3.316 123.675 120.400 -0.069 0.000 2.277 121 D HA 0.379 5.007 4.640 -0.020 0.000 0.209 121 D C -0.093 176.210 176.300 0.005 0.000 0.970 121 D CA 1.075 55.064 54.000 -0.018 0.000 0.874 121 D CB 0.446 41.207 40.800 -0.064 0.000 0.982 121 D HN 0.619 nan 8.370 nan 0.000 0.504 122 A N -1.517 121.253 122.820 -0.084 0.000 2.415 122 A HA 0.571 4.879 4.320 -0.020 0.000 0.294 122 A C -1.395 176.169 177.584 -0.034 0.000 1.019 122 A CA -0.692 51.366 52.037 0.036 0.000 0.603 122 A CB 0.591 19.598 19.000 0.013 0.000 1.382 122 A HN -0.075 nan 8.150 nan 0.000 0.483 123 S N -0.715 115.052 115.700 0.112 0.000 2.521 123 S HA 0.798 5.256 4.470 -0.020 0.000 0.295 123 S C -0.285 174.371 174.600 0.094 0.000 1.098 123 S CA 0.028 58.301 58.200 0.122 0.000 0.999 123 S CB 1.538 64.872 63.200 0.225 0.000 1.034 123 S HN 2.039 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 124 V CA 0.000 62.357 62.300 0.096 0.000 1.235 124 V CB 0.000 31.842 31.823 0.031 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556