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 3oqz_1_A DATA FIRST_RESID 23 DATA SEQUENCE SNYcNQMMKS RNLTKDRcKP VNTFVHESLA DVQAVcSQKN VAcKNGQTNc DATA SEQUENCE YQSYSTMSIT DcRETGSSKY PNcAYKTTQA NKHIIVAcEG NPYVPVHFDA DATA SEQUENCE SV 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.660 174.600 0.100 0.000 1.055 23 S CA 0.000 58.247 58.200 0.078 0.000 1.107 23 S CB 0.000 63.229 63.200 0.048 0.000 0.593 24 N N -0.052 118.707 118.700 0.099 0.000 2.236 24 N HA 0.183 4.923 4.740 0.000 0.000 0.196 24 N C 0.940 176.505 175.510 0.092 0.000 1.114 24 N CA 0.214 53.315 53.050 0.084 0.000 0.859 24 N CB 0.117 38.634 38.487 0.051 0.000 0.982 24 N HN 0.545 nan 8.380 nan 0.000 0.493 25 Y N 1.160 121.455 120.300 -0.009 0.000 2.097 25 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 25 Y C 2.440 178.304 175.900 -0.060 0.000 1.152 25 Y CA 1.797 59.870 58.100 -0.045 0.000 1.136 25 Y CB -0.517 37.913 38.460 -0.049 0.000 0.975 25 Y HN 0.088 nan 8.280 nan 0.000 0.498 26 c N 0.927 119.558 118.600 0.052 0.000 2.425 26 c HA -0.194 4.376 4.570 0.000 0.000 0.277 26 c C 2.461 176.483 174.090 -0.113 0.000 1.280 26 c CA 1.590 57.878 56.329 -0.068 0.000 1.744 26 c CB -1.706 40.873 42.510 0.115 0.000 1.989 26 c HN 0.675 nan 8.230 nan 0.000 0.491 27 N N 0.145 118.878 118.700 0.054 0.000 2.120 27 N HA -0.185 4.555 4.740 0.000 0.000 0.188 27 N C 1.846 177.349 175.510 -0.013 0.000 1.024 27 N CA 1.168 54.292 53.050 0.123 0.000 0.852 27 N CB -0.179 38.379 38.487 0.119 0.000 1.003 27 N HN 0.669 nan 8.380 nan 0.000 0.424 28 Q N 0.169 119.903 119.800 -0.110 0.000 2.016 28 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 28 Q C 2.057 177.902 176.000 -0.257 0.000 0.978 28 Q CA 1.066 56.772 55.803 -0.160 0.000 0.833 28 Q CB -0.024 28.608 28.738 -0.177 0.000 0.895 28 Q HN 0.324 nan 8.270 nan 0.000 0.427 29 M N 0.068 119.375 119.600 -0.488 0.000 2.108 29 M HA -0.121 4.359 4.480 0.000 0.000 0.261 29 M C 2.104 178.209 176.300 -0.326 0.000 1.066 29 M CA 1.438 56.348 55.300 -0.649 0.000 1.107 29 M CB -0.726 31.065 32.600 -1.348 0.000 1.356 29 M HN 0.318 nan 8.290 nan 0.000 0.406 30 M N -0.552 118.916 119.600 -0.220 0.000 2.279 30 M HA -0.176 4.304 4.480 0.000 0.000 0.264 30 M C 2.030 178.321 176.300 -0.014 0.000 1.062 30 M CA 1.400 56.645 55.300 -0.091 0.000 1.099 30 M CB -1.194 31.219 32.600 -0.311 0.000 1.394 30 M HN 0.296 nan 8.290 nan 0.000 0.426 31 K N 0.429 120.810 120.400 -0.031 0.000 2.044 31 K HA -0.063 4.257 4.320 0.000 0.000 0.204 31 K C 2.039 178.628 176.600 -0.020 0.000 1.045 31 K CA 1.495 57.783 56.287 0.002 0.000 0.951 31 K CB 0.146 32.647 32.500 0.002 0.000 0.738 31 K HN 0.307 nan 8.250 nan 0.000 0.443 32 S N 0.814 116.474 115.700 -0.065 0.000 2.442 32 S HA -0.048 4.423 4.470 0.000 0.000 0.236 32 S C 1.405 175.984 174.600 -0.034 0.000 1.007 32 S CA 0.653 58.816 58.200 -0.061 0.000 0.965 32 S CB -0.147 62.992 63.200 -0.101 0.000 0.773 32 S HN 0.224 nan 8.310 nan 0.000 0.504 33 R N 1.429 121.918 120.500 -0.019 0.000 2.466 33 R HA 0.270 4.610 4.340 0.000 0.000 0.279 33 R C -0.299 176.023 176.300 0.037 0.000 0.976 33 R CA -0.164 55.953 56.100 0.028 0.000 1.081 33 R CB -0.982 29.380 30.300 0.104 0.000 1.215 33 R HN 0.343 nan 8.270 nan 0.000 0.546 34 N N 0.807 119.524 118.700 0.029 0.000 2.721 34 N HA -0.189 4.551 4.740 0.000 0.000 0.249 34 N C 0.321 175.860 175.510 0.048 0.000 1.072 34 N CA 0.611 53.685 53.050 0.039 0.000 0.710 34 N CB -1.538 36.968 38.487 0.030 0.000 0.993 34 N HN 0.333 nan 8.380 nan 0.000 0.547 35 L N -0.680 120.577 121.223 0.056 0.000 2.607 35 L HA 0.097 4.437 4.340 0.000 0.000 0.228 35 L C 1.249 178.181 176.870 0.102 0.000 1.123 35 L CA 1.060 55.934 54.840 0.057 0.000 0.890 35 L CB 0.134 42.213 42.059 0.033 0.000 1.103 35 L HN 0.299 nan 8.230 nan 0.000 0.468 36 T N -4.442 110.191 114.554 0.131 0.000 3.415 36 T HA 0.101 4.451 4.350 0.000 0.000 0.282 36 T C 1.324 176.169 174.700 0.241 0.000 1.007 36 T CA -0.648 61.576 62.100 0.207 0.000 0.958 36 T CB 0.265 69.277 68.868 0.240 0.000 1.171 36 T HN 0.073 nan 8.240 nan 0.000 0.500 37 K N 1.698 122.191 120.400 0.155 0.000 2.005 37 K HA 0.003 4.323 4.320 0.000 0.000 0.206 37 K C 0.468 177.180 176.600 0.186 0.000 1.044 37 K CA 1.535 57.915 56.287 0.155 0.000 0.942 37 K CB -0.454 32.092 32.500 0.077 0.000 0.727 37 K HN 0.314 nan 8.250 nan 0.000 0.439 38 D N -0.200 120.180 120.400 -0.033 0.000 2.470 38 D HA 0.091 4.731 4.640 0.000 0.000 0.238 38 D C 0.093 175.885 176.300 -0.847 0.000 1.054 38 D CA 0.133 53.949 54.000 -0.307 0.000 0.896 38 D CB 0.688 41.392 40.800 -0.160 0.000 1.118 38 D HN 0.310 nan 8.370 nan 0.000 0.497 39 R N -1.072 119.158 120.500 -0.449 0.000 2.905 39 R HA 0.705 5.045 4.340 0.000 0.000 0.260 39 R C -1.149 175.117 176.300 -0.056 0.000 1.086 39 R CA -0.744 55.123 56.100 -0.387 0.000 0.978 39 R CB 0.590 30.764 30.300 -0.210 0.000 1.215 39 R HN -0.188 nan 8.270 nan 0.000 0.480 40 c N 1.215 119.843 118.600 0.047 0.000 2.303 40 c HA 0.347 4.917 4.570 0.000 0.000 0.341 40 c C 0.179 174.356 174.090 0.145 0.000 1.244 40 c CA -0.506 55.917 56.329 0.156 0.000 1.765 40 c CB -0.280 42.288 42.510 0.096 0.000 2.379 40 c HN 0.746 nan 8.230 nan 0.000 0.530 41 K N 4.677 125.199 120.400 0.204 0.000 2.419 41 K HA 0.067 4.388 4.320 0.000 0.000 0.282 41 K C -1.570 175.173 176.600 0.238 0.000 1.056 41 K CA -0.703 55.675 56.287 0.153 0.000 1.035 41 K CB 0.651 33.203 32.500 0.088 0.000 0.921 41 K HN 0.375 nan 8.250 nan 0.000 0.472 42 P HA -0.193 nan 4.420 nan 0.000 0.212 42 P C -0.500 176.917 177.300 0.194 0.000 1.178 42 P CA 0.880 64.066 63.100 0.142 0.000 0.915 42 P CB 0.230 31.974 31.700 0.073 0.000 0.788 43 V N -1.028 118.952 119.914 0.110 0.000 2.604 43 V HA 0.559 4.679 4.120 0.000 0.000 0.305 43 V C -0.423 175.657 176.094 -0.024 0.000 1.043 43 V CA -0.599 61.742 62.300 0.069 0.000 0.888 43 V CB 1.562 33.416 31.823 0.052 0.000 0.995 43 V HN 0.034 nan 8.190 nan 0.000 0.429 44 N N 1.120 119.754 118.700 -0.110 0.000 2.431 44 N HA 0.543 5.283 4.740 0.000 0.000 0.275 44 N C -1.246 174.000 175.510 -0.440 0.000 1.091 44 N CA -0.298 52.569 53.050 -0.305 0.000 0.922 44 N CB 2.384 40.636 38.487 -0.391 0.000 1.666 44 N HN 0.658 nan 8.380 nan 0.000 0.484 45 T N 2.558 116.707 114.554 -0.676 0.000 2.797 45 T HA 0.521 4.871 4.350 0.000 0.000 0.279 45 T C -0.976 173.199 174.700 -0.876 0.000 0.991 45 T CA -0.158 61.516 62.100 -0.711 0.000 0.979 45 T CB 0.147 68.455 68.868 -0.934 0.000 0.943 45 T HN 0.260 nan 8.240 nan 0.000 0.444 46 F N 1.572 121.336 119.950 -0.309 0.000 2.450 46 F HA 0.623 5.150 4.527 0.000 0.000 0.332 46 F C 0.074 175.595 175.800 -0.466 0.000 1.093 46 F CA -1.029 56.788 58.000 -0.306 0.000 1.003 46 F CB 1.473 40.395 39.000 -0.129 0.000 1.151 46 F HN 0.185 nan 8.300 nan 0.000 0.474 47 V N 3.013 122.783 119.914 -0.240 0.000 2.513 47 V HA 0.263 4.383 4.120 0.000 0.000 0.299 47 V C 0.110 176.012 176.094 -0.321 0.000 1.035 47 V CA -0.692 61.443 62.300 -0.275 0.000 0.889 47 V CB 1.506 33.283 31.823 -0.075 0.000 0.988 47 V HN 0.753 nan 8.190 nan 0.000 0.440 48 H N 1.506 120.605 119.070 0.047 0.000 2.542 48 H HA 0.327 4.883 4.556 0.000 0.000 0.283 48 H C 0.352 175.691 175.328 0.018 0.000 1.059 48 H CA -0.275 55.788 56.048 0.025 0.000 1.162 48 H CB 0.635 30.388 29.762 -0.015 0.000 1.539 48 H HN 0.589 nan 8.280 nan 0.000 0.543 49 E N 1.431 121.683 120.200 0.087 0.000 2.351 49 E HA 0.106 4.456 4.350 0.000 0.000 0.255 49 E C 0.675 177.307 176.600 0.052 0.000 1.188 49 E CA -0.307 56.131 56.400 0.064 0.000 0.940 49 E CB 1.008 30.736 29.700 0.047 0.000 1.094 49 E HN 0.235 nan 8.360 nan 0.000 0.474 50 S N 0.172 115.896 115.700 0.040 0.000 2.573 50 S HA -0.042 4.428 4.470 0.000 0.000 0.277 50 S C 1.183 175.798 174.600 0.025 0.000 1.346 50 S CA -0.586 57.633 58.200 0.031 0.000 1.034 50 S CB 0.505 63.720 63.200 0.025 0.000 0.879 50 S HN 0.488 nan 8.310 nan 0.000 0.528 51 L N 2.664 123.900 121.223 0.021 0.000 2.042 51 L HA -0.021 4.319 4.340 0.000 0.000 0.210 51 L C 2.626 179.500 176.870 0.007 0.000 1.076 51 L CA 2.467 57.315 54.840 0.013 0.000 0.749 51 L CB -1.653 40.412 42.059 0.011 0.000 0.893 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -0.934 121.891 122.820 0.008 0.000 1.902 52 A HA -0.232 4.089 4.320 0.000 0.000 0.217 52 A C 2.018 179.605 177.584 0.004 0.000 1.181 52 A CA 1.935 53.975 52.037 0.005 0.000 0.623 52 A CB -0.839 18.166 19.000 0.008 0.000 0.818 52 A HN 0.526 nan 8.150 nan 0.000 0.443 53 D N -0.354 120.053 120.400 0.012 0.000 2.117 53 D HA -0.094 4.546 4.640 0.000 0.000 0.197 53 D C 2.058 178.361 176.300 0.006 0.000 0.987 53 D CA 1.460 55.469 54.000 0.015 0.000 0.829 53 D CB -0.392 40.424 40.800 0.026 0.000 0.961 53 D HN 0.225 nan 8.370 nan 0.000 0.460 54 V N 0.882 120.800 119.914 0.007 0.000 2.427 54 V HA -0.206 3.914 4.120 0.000 0.000 0.248 54 V C 2.291 178.370 176.094 -0.025 0.000 1.051 54 V CA 1.427 63.728 62.300 0.003 0.000 1.048 54 V CB -0.497 31.335 31.823 0.015 0.000 0.666 54 V HN 0.219 nan 8.190 nan 0.000 0.456 55 Q N -0.078 119.704 119.800 -0.031 0.000 2.297 55 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 55 Q C 2.308 178.262 176.000 -0.077 0.000 0.962 55 Q CA 1.239 57.008 55.803 -0.057 0.000 0.879 55 Q CB -0.278 28.436 28.738 -0.039 0.000 0.947 55 Q HN 0.668 nan 8.270 nan 0.000 0.462 56 A N 0.465 123.251 122.820 -0.057 0.000 2.066 56 A HA -0.063 4.257 4.320 0.000 0.000 0.218 56 A C 2.191 179.703 177.584 -0.119 0.000 1.157 56 A CA 0.617 52.616 52.037 -0.064 0.000 0.670 56 A CB -0.306 18.678 19.000 -0.026 0.000 0.804 56 A HN 0.189 nan 8.150 nan 0.000 0.453 57 V N -0.826 119.014 119.914 -0.122 0.000 2.688 57 V HA -0.306 3.814 4.120 0.000 0.000 0.256 57 V C 2.281 178.208 176.094 -0.279 0.000 1.084 57 V CA 1.790 63.994 62.300 -0.160 0.000 1.103 57 V CB -1.140 30.634 31.823 -0.082 0.000 0.688 57 V HN 0.726 nan 8.190 nan 0.000 0.480 58 c N 0.500 118.888 118.600 -0.354 0.000 2.472 58 c HA -0.015 4.555 4.570 0.000 0.000 0.278 58 c C 2.304 175.943 174.090 -0.750 0.000 1.447 58 c CA 0.971 56.878 56.329 -0.704 0.000 1.773 58 c CB -1.267 40.923 42.510 -0.533 0.000 1.793 58 c HN 0.710 nan 8.230 nan 0.000 0.544 59 S N -1.153 114.325 115.700 -0.369 0.000 2.562 59 S HA 0.322 4.792 4.470 0.000 0.000 0.246 59 S C 0.014 174.512 174.600 -0.170 0.000 1.056 59 S CA -0.424 57.648 58.200 -0.213 0.000 1.042 59 S CB -0.012 63.138 63.200 -0.083 0.000 0.822 59 S HN 0.685 nan 8.310 nan 0.000 0.465 60 Q N 0.907 120.541 119.800 -0.277 0.000 3.082 60 Q HA 0.464 4.804 4.340 0.000 0.000 0.197 60 Q C -0.700 175.182 176.000 -0.197 0.000 1.138 60 Q CA -1.024 54.457 55.803 -0.538 0.000 0.544 60 Q CB 0.258 28.430 28.738 -0.943 0.000 4.702 60 Q HN 0.192 nan 8.270 nan 0.000 0.323 61 K N 2.052 122.264 120.400 -0.314 0.000 2.382 61 K HA 0.026 4.346 4.320 0.000 0.000 0.286 61 K C -0.600 176.053 176.600 0.088 0.000 1.062 61 K CA 0.324 56.644 56.287 0.056 0.000 1.000 61 K CB -0.253 32.310 32.500 0.105 0.000 0.954 61 K HN 0.395 nan 8.250 nan 0.000 0.470 62 N N 3.551 122.291 118.700 0.065 0.000 2.497 62 N HA 0.259 4.999 4.740 0.000 0.000 0.271 62 N C -0.818 174.576 175.510 -0.194 0.000 1.142 62 N CA -0.339 52.568 53.050 -0.238 0.000 0.965 62 N CB 0.580 38.958 38.487 -0.181 0.000 1.077 62 N HN 0.360 nan 8.380 nan 0.000 0.462 63 V N -0.081 119.667 119.914 -0.277 0.000 3.206 63 V HA 0.748 4.868 4.120 0.000 0.000 0.305 63 V C -0.428 175.559 176.094 -0.179 0.000 1.257 63 V CA -1.233 60.965 62.300 -0.169 0.000 1.057 63 V CB 0.874 32.624 31.823 -0.122 0.000 1.075 63 V HN 0.717 nan 8.190 nan 0.000 0.443 64 A N 0.738 123.485 122.820 -0.121 0.000 2.477 64 A HA 0.549 4.869 4.320 0.000 0.000 0.246 64 A C 0.468 177.988 177.584 -0.106 0.000 1.078 64 A CA 0.046 52.020 52.037 -0.105 0.000 0.770 64 A CB -0.431 18.524 19.000 -0.075 0.000 1.011 64 A HN 1.278 nan 8.150 nan 0.000 0.494 65 c N 2.131 120.669 118.600 -0.103 0.000 2.595 65 c HA 0.210 4.781 4.570 0.000 0.000 0.384 65 c C 1.985 176.026 174.090 -0.081 0.000 1.289 65 c CA -0.670 55.601 56.329 -0.098 0.000 2.372 65 c CB 0.379 42.833 42.510 -0.092 0.000 2.593 65 c HN 1.015 nan 8.230 nan 0.000 0.639 66 K N 1.823 122.174 120.400 -0.082 0.000 2.160 66 K HA -0.204 4.116 4.320 0.000 0.000 0.206 66 K C 1.347 177.911 176.600 -0.060 0.000 1.047 66 K CA 2.060 58.307 56.287 -0.066 0.000 0.930 66 K CB -0.315 32.147 32.500 -0.064 0.000 0.720 66 K HN 0.796 nan 8.250 nan 0.000 0.450 67 N N -0.292 118.366 118.700 -0.070 0.000 2.461 67 N HA -0.017 4.723 4.740 0.000 0.000 0.188 67 N C 1.091 176.569 175.510 -0.053 0.000 1.134 67 N CA 1.076 54.088 53.050 -0.064 0.000 0.878 67 N CB 0.569 39.007 38.487 -0.081 0.000 0.972 67 N HN 0.307 nan 8.380 nan 0.000 0.456 68 G N -1.156 107.612 108.800 -0.054 0.000 2.213 68 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 68 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 68 G C -0.067 174.805 174.900 -0.046 0.000 0.992 68 G CA 0.052 45.124 45.100 -0.046 0.000 0.632 68 G HN 0.389 nan 8.290 nan 0.000 0.511 69 Q N 0.586 120.356 119.800 -0.049 0.000 2.651 69 Q HA 0.431 4.771 4.340 0.000 0.000 0.224 69 Q C 1.188 177.152 176.000 -0.060 0.000 1.094 69 Q CA 1.160 56.938 55.803 -0.043 0.000 1.018 69 Q CB 0.200 28.918 28.738 -0.034 0.000 1.292 69 Q HN 0.765 nan 8.270 nan 0.000 0.588 70 T N -2.638 111.881 114.554 -0.059 0.000 3.296 70 T HA 0.111 4.461 4.350 0.000 0.000 0.285 70 T C 0.369 174.987 174.700 -0.137 0.000 1.014 70 T CA -0.549 61.494 62.100 -0.095 0.000 0.920 70 T CB -0.338 68.486 68.868 -0.072 0.000 1.143 70 T HN 0.593 nan 8.240 nan 0.000 0.522 71 N N 0.400 119.037 118.700 -0.104 0.000 2.321 71 N HA 0.146 4.887 4.740 0.000 0.000 0.242 71 N C -0.382 175.025 175.510 -0.171 0.000 1.141 71 N CA -0.376 52.630 53.050 -0.074 0.000 0.864 71 N CB -0.389 38.163 38.487 0.107 0.000 1.100 71 N HN 0.279 nan 8.380 nan 0.000 0.510 72 c N 0.597 119.006 118.600 -0.319 0.000 2.351 72 c HA 0.609 5.179 4.570 0.000 0.000 0.359 72 c C -0.609 173.172 174.090 -0.516 0.000 1.193 72 c CA -0.282 55.895 56.329 -0.253 0.000 2.270 72 c CB -0.181 42.229 42.510 -0.166 0.000 2.369 72 c HN 0.408 nan 8.230 nan 0.000 0.553 73 Y N 0.342 120.589 120.300 -0.090 0.000 2.524 73 Y HA 0.487 5.038 4.550 0.000 0.000 0.347 73 Y C -0.090 175.741 175.900 -0.116 0.000 1.005 73 Y CA -0.560 57.481 58.100 -0.098 0.000 1.025 73 Y CB 1.177 39.573 38.460 -0.107 0.000 1.275 73 Y HN 0.593 nan 8.280 nan 0.000 0.460 74 Q N 1.761 121.573 119.800 0.021 0.000 2.312 74 Q HA 0.503 4.843 4.340 0.000 0.000 0.263 74 Q C -0.810 175.168 176.000 -0.036 0.000 0.995 74 Q CA -0.915 54.878 55.803 -0.016 0.000 0.853 74 Q CB 1.565 30.283 28.738 -0.034 0.000 1.300 74 Q HN 0.815 nan 8.270 nan 0.000 0.448 75 S N 3.349 119.064 115.700 0.025 0.000 2.510 75 S HA 0.055 4.525 4.470 0.000 0.000 0.279 75 S C 0.601 175.304 174.600 0.172 0.000 1.284 75 S CA -0.458 57.770 58.200 0.046 0.000 1.059 75 S CB 0.224 63.489 63.200 0.107 0.000 0.901 75 S HN 0.636 nan 8.310 nan 0.000 0.491 76 Y N 2.784 123.148 120.300 0.106 0.000 2.181 76 Y HA -0.104 4.446 4.550 0.000 0.000 0.284 76 Y C 1.636 177.666 175.900 0.216 0.000 1.179 76 Y CA 0.491 58.647 58.100 0.093 0.000 1.179 76 Y CB -0.963 37.537 38.460 0.066 0.000 0.973 76 Y HN 0.593 nan 8.280 nan 0.000 0.519 77 S N -0.643 115.283 115.700 0.376 0.000 2.651 77 S HA 0.356 4.826 4.470 0.000 0.000 0.291 77 S C 0.182 174.858 174.600 0.126 0.000 1.141 77 S CA -0.679 57.679 58.200 0.263 0.000 1.027 77 S CB 1.404 64.690 63.200 0.144 0.000 1.043 77 S HN 0.301 nan 8.310 nan 0.000 0.530 78 T N 0.416 114.849 114.554 -0.201 0.000 2.919 78 T HA 0.502 4.852 4.350 0.000 0.000 0.302 78 T C -0.159 174.488 174.700 -0.088 0.000 1.031 78 T CA -0.339 61.556 62.100 -0.342 0.000 1.127 78 T CB -0.088 68.579 68.868 -0.336 0.000 0.952 78 T HN 0.450 nan 8.240 nan 0.000 0.540 79 M N 2.354 121.928 119.600 -0.043 0.000 2.528 79 M HA 0.358 4.838 4.480 0.000 0.000 0.321 79 M C 0.462 176.776 176.300 0.023 0.000 1.153 79 M CA -0.916 54.392 55.300 0.013 0.000 0.951 79 M CB 2.376 35.002 32.600 0.043 0.000 1.705 79 M HN 0.827 nan 8.290 nan 0.000 0.451 80 S N 3.879 119.608 115.700 0.048 0.000 2.465 80 S HA 0.443 4.914 4.470 0.000 0.000 0.280 80 S C -0.539 174.140 174.600 0.131 0.000 1.232 80 S CA -0.545 57.707 58.200 0.088 0.000 1.066 80 S CB -0.512 62.747 63.200 0.099 0.000 0.929 80 S HN 0.573 nan 8.310 nan 0.000 0.494 81 I N 1.699 122.341 120.570 0.119 0.000 3.322 81 I HA 0.801 4.971 4.170 0.000 0.000 0.313 81 I C -0.793 175.402 176.117 0.129 0.000 1.129 81 I CA -0.886 60.443 61.300 0.047 0.000 0.963 81 I CB 2.254 40.258 38.000 0.007 0.000 1.273 81 I HN 0.379 nan 8.210 nan 0.000 0.473 82 T N 0.902 115.507 114.554 0.086 0.000 2.991 82 T HA 0.280 4.630 4.350 0.000 0.000 0.303 82 T C -1.495 173.281 174.700 0.127 0.000 1.015 82 T CA -0.350 61.850 62.100 0.168 0.000 1.007 82 T CB 1.264 70.323 68.868 0.318 0.000 1.034 82 T HN 0.627 nan 8.240 nan 0.000 0.446 83 D N 2.121 122.583 120.400 0.103 0.000 2.280 83 D HA 0.329 4.969 4.640 0.000 0.000 0.236 83 D C -0.640 175.726 176.300 0.111 0.000 1.082 83 D CA -0.285 53.757 54.000 0.070 0.000 0.834 83 D CB 0.922 41.758 40.800 0.060 0.000 1.100 83 D HN 0.505 nan 8.370 nan 0.000 0.486 84 c N 4.906 123.555 118.600 0.081 0.000 2.239 84 c HA 0.459 5.029 4.570 0.000 0.000 0.323 84 c C 0.452 174.625 174.090 0.140 0.000 1.205 84 c CA -0.765 55.622 56.329 0.096 0.000 1.584 84 c CB -0.274 42.226 42.510 -0.017 0.000 2.201 84 c HN 0.504 nan 8.230 nan 0.000 0.475 85 R N 2.313 122.961 120.500 0.246 0.000 2.534 85 R HA 0.336 4.676 4.340 0.000 0.000 0.301 85 R C -0.205 176.286 176.300 0.319 0.000 0.961 85 R CA -0.353 55.901 56.100 0.255 0.000 0.871 85 R CB 0.991 31.374 30.300 0.138 0.000 1.170 85 R HN 0.823 nan 8.270 nan 0.000 0.446 86 E N 1.890 122.230 120.200 0.232 0.000 2.413 86 E HA -0.023 4.327 4.350 0.000 0.000 0.263 86 E C -0.275 176.295 176.600 -0.050 0.000 1.015 86 E CA 0.193 56.522 56.400 -0.119 0.000 0.916 86 E CB 0.757 30.359 29.700 -0.163 0.000 0.947 86 E HN 0.657 nan 8.360 nan 0.000 0.440 87 T N 0.612 115.109 114.554 -0.095 0.000 2.813 87 T HA 0.188 4.538 4.350 0.000 0.000 0.297 87 T C 1.273 175.947 174.700 -0.043 0.000 1.036 87 T CA -0.337 61.738 62.100 -0.042 0.000 1.044 87 T CB 1.408 70.252 68.868 -0.040 0.000 0.993 87 T HN 0.512 nan 8.240 nan 0.000 0.535 88 G N 0.113 108.901 108.800 -0.020 0.000 2.509 88 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 88 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 88 G C 1.431 176.318 174.900 -0.022 0.000 1.124 88 G CA 0.596 45.687 45.100 -0.016 0.000 0.776 88 G HN 0.915 nan 8.290 nan 0.000 0.547 89 S N -0.642 115.040 115.700 -0.029 0.000 2.524 89 S HA 0.283 4.753 4.470 0.000 0.000 0.215 89 S C 1.155 175.731 174.600 -0.041 0.000 0.986 89 S CA 0.284 58.468 58.200 -0.028 0.000 0.911 89 S CB 0.247 63.433 63.200 -0.022 0.000 0.805 89 S HN 0.244 nan 8.310 nan 0.000 0.501 90 S N 1.803 117.463 115.700 -0.067 0.000 2.568 90 S HA 0.347 4.817 4.470 0.000 0.000 0.282 90 S C -0.430 174.139 174.600 -0.052 0.000 1.338 90 S CA -0.146 57.998 58.200 -0.093 0.000 1.045 90 S CB 0.386 63.472 63.200 -0.191 0.000 0.873 90 S HN 0.507 nan 8.310 nan 0.000 0.516 91 K N 2.944 123.323 120.400 -0.034 0.000 2.588 91 K HA 0.166 4.486 4.320 0.000 0.000 0.250 91 K C -1.546 175.082 176.600 0.047 0.000 0.972 91 K CA -0.734 55.562 56.287 0.016 0.000 0.821 91 K CB 0.947 33.453 32.500 0.011 0.000 1.249 91 K HN 0.732 nan 8.250 nan 0.000 0.442 92 Y N 5.052 125.333 120.300 -0.030 0.000 2.904 92 Y HA -0.048 4.502 4.550 0.000 0.000 0.336 92 Y C -1.727 174.168 175.900 -0.010 0.000 1.263 92 Y CA -0.233 57.859 58.100 -0.013 0.000 1.547 92 Y CB 0.780 39.238 38.460 -0.003 0.000 1.272 92 Y HN 0.557 nan 8.280 nan 0.000 0.596 93 P HA 0.039 nan 4.420 nan 0.000 0.255 93 P C -0.617 176.520 177.300 -0.272 0.000 1.248 93 P CA 0.656 63.239 63.100 -0.862 0.000 0.807 93 P CB 0.377 31.599 31.700 -0.796 0.000 1.150 94 N N 0.545 119.152 118.700 -0.155 0.000 3.298 94 N HA 0.067 4.808 4.740 0.000 0.000 0.292 94 N C -0.436 175.043 175.510 -0.052 0.000 1.271 94 N CA -0.044 52.959 53.050 -0.078 0.000 1.184 94 N CB -0.451 37.995 38.487 -0.067 0.000 1.452 94 N HN 0.118 nan 8.380 nan 0.000 0.534 95 c N 0.988 119.575 118.600 -0.021 0.000 2.653 95 c HA 0.546 5.116 4.570 0.000 0.000 0.421 95 c C 1.172 175.140 174.090 -0.204 0.000 1.334 95 c CA -0.961 55.310 56.329 -0.097 0.000 1.885 95 c CB -0.774 41.752 42.510 0.027 0.000 2.645 95 c HN 0.550 nan 8.230 nan 0.000 0.601 96 A N 2.965 125.542 122.820 -0.406 0.000 2.365 96 A HA 0.858 5.178 4.320 0.000 0.000 0.318 96 A C -1.341 175.926 177.584 -0.528 0.000 1.091 96 A CA -0.398 51.459 52.037 -0.301 0.000 0.763 96 A CB 0.777 19.695 19.000 -0.136 0.000 1.248 96 A HN 0.829 nan 8.150 nan 0.000 0.442 97 Y N 0.729 121.054 120.300 0.041 0.000 2.524 97 Y HA 0.477 5.027 4.550 0.001 0.000 0.347 97 Y C 0.219 176.153 175.900 0.056 0.000 1.005 97 Y CA -0.805 57.327 58.100 0.053 0.000 1.025 97 Y CB 2.149 40.649 38.460 0.067 0.000 1.275 97 Y HN 0.591 nan 8.280 nan 0.000 0.460 98 K N 1.952 122.486 120.400 0.224 0.000 2.211 98 K HA 0.356 4.676 4.320 0.000 0.000 0.275 98 K C -1.080 175.624 176.600 0.173 0.000 1.024 98 K CA -0.180 56.200 56.287 0.154 0.000 0.887 98 K CB 1.062 33.625 32.500 0.106 0.000 1.084 98 K HN 0.759 nan 8.250 nan 0.000 0.463 99 T N 3.696 118.342 114.554 0.153 0.000 2.738 99 T HA 0.216 4.566 4.350 0.000 0.000 0.298 99 T C -0.651 174.112 174.700 0.105 0.000 0.962 99 T CA -0.208 61.987 62.100 0.159 0.000 0.972 99 T CB 0.698 69.673 68.868 0.179 0.000 0.928 99 T HN 0.434 nan 8.240 nan 0.000 0.474 100 T N 4.758 119.372 114.554 0.099 0.000 2.791 100 T HA 0.373 4.723 4.350 0.000 0.000 0.288 100 T C 0.017 174.751 174.700 0.057 0.000 0.999 100 T CA -0.805 61.335 62.100 0.066 0.000 0.952 100 T CB 1.347 70.253 68.868 0.064 0.000 0.938 100 T HN 0.441 nan 8.240 nan 0.000 0.444 101 Q N 1.470 121.286 119.800 0.027 0.000 2.259 101 Q HA 0.746 5.086 4.340 0.000 0.000 0.246 101 Q C -0.375 175.640 176.000 0.025 0.000 0.920 101 Q CA -0.409 55.404 55.803 0.017 0.000 0.895 101 Q CB 1.379 30.097 28.738 -0.033 0.000 1.220 101 Q HN 0.892 nan 8.270 nan 0.000 0.439 102 A N 2.313 125.154 122.820 0.036 0.000 2.612 102 A HA 0.556 4.876 4.320 0.000 0.000 0.293 102 A C -1.640 175.959 177.584 0.026 0.000 1.075 102 A CA -0.957 51.098 52.037 0.029 0.000 0.680 102 A CB 1.433 20.456 19.000 0.038 0.000 1.279 102 A HN 0.712 nan 8.150 nan 0.000 0.411 103 N N 1.610 120.314 118.700 0.006 0.000 2.564 103 N HA 0.433 5.173 4.740 0.000 0.000 0.248 103 N C -1.224 174.255 175.510 -0.051 0.000 0.986 103 N CA -0.153 52.887 53.050 -0.017 0.000 0.921 103 N CB 1.419 39.890 38.487 -0.027 0.000 1.136 103 N HN 0.562 nan 8.380 nan 0.000 0.509 104 K N 0.634 121.003 120.400 -0.052 0.000 2.512 104 K HA 0.346 4.666 4.320 0.000 0.000 0.263 104 K C -0.826 175.721 176.600 -0.088 0.000 0.966 104 K CA -0.778 55.466 56.287 -0.072 0.000 0.851 104 K CB 2.189 34.708 32.500 0.031 0.000 1.395 104 K HN 0.398 nan 8.250 nan 0.000 0.440 105 H N 2.288 121.393 119.070 0.058 0.000 2.803 105 H HA 0.133 4.689 4.556 0.000 0.000 0.330 105 H C 0.292 175.645 175.328 0.042 0.000 1.057 105 H CA 0.225 56.303 56.048 0.051 0.000 1.458 105 H CB 0.217 30.006 29.762 0.045 0.000 1.470 105 H HN 0.471 nan 8.280 nan 0.000 0.560 106 I N 0.407 121.065 120.570 0.148 0.000 2.793 106 I HA 0.519 4.689 4.170 0.000 0.000 0.313 106 I C -0.207 175.890 176.117 -0.034 0.000 0.998 106 I CA -0.914 60.429 61.300 0.073 0.000 1.140 106 I CB 1.446 39.541 38.000 0.160 0.000 1.327 106 I HN 0.327 nan 8.210 nan 0.000 0.491 107 I N 4.512 124.952 120.570 -0.216 0.000 2.497 107 I HA 0.398 4.568 4.170 0.000 0.000 0.284 107 I C -0.635 175.308 176.117 -0.290 0.000 1.060 107 I CA -0.793 60.384 61.300 -0.205 0.000 1.071 107 I CB 1.917 39.799 38.000 -0.197 0.000 1.216 107 I HN 0.549 nan 8.210 nan 0.000 0.442 108 V N 2.625 122.462 119.914 -0.127 0.000 2.864 108 V HA 0.934 5.054 4.120 0.000 0.000 0.314 108 V C 0.057 176.145 176.094 -0.010 0.000 1.073 108 V CA -0.725 61.527 62.300 -0.081 0.000 0.956 108 V CB 1.769 33.580 31.823 -0.020 0.000 1.023 108 V HN 0.704 nan 8.190 nan 0.000 0.435 109 A N 1.773 124.601 122.820 0.013 0.000 2.301 109 A HA 0.743 5.063 4.320 0.000 0.000 0.312 109 A C -0.056 177.524 177.584 -0.007 0.000 1.182 109 A CA -0.333 51.729 52.037 0.041 0.000 0.826 109 A CB 0.343 19.397 19.000 0.091 0.000 1.134 109 A HN 1.130 nan 8.150 nan 0.000 0.501 110 c N 1.096 119.659 118.600 -0.063 0.000 2.454 110 c HA 0.924 5.494 4.570 0.000 0.000 0.336 110 c C 0.163 174.046 174.090 -0.346 0.000 1.189 110 c CA -0.411 55.679 56.329 -0.398 0.000 1.877 110 c CB 1.038 42.963 42.510 -0.974 0.000 2.348 110 c HN 1.006 nan 8.230 nan 0.000 0.508 111 E N -0.045 119.982 120.200 -0.288 0.000 2.416 111 E HA 0.504 4.854 4.350 0.000 0.000 0.280 111 E C -0.245 176.427 176.600 0.121 0.000 1.055 111 E CA 0.286 56.718 56.400 0.053 0.000 0.825 111 E CB 1.857 31.594 29.700 0.061 0.000 1.312 111 E HN 1.478 nan 8.360 nan 0.000 0.452 112 G N 1.982 110.900 108.800 0.197 0.000 2.796 112 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 112 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 112 G C -0.763 174.234 174.900 0.162 0.000 1.381 112 G CA -0.035 45.146 45.100 0.134 0.000 0.867 112 G HN 0.676 nan 8.290 nan 0.000 0.552 113 N N 0.689 119.442 118.700 0.090 0.000 2.540 113 N HA 0.564 5.304 4.740 0.000 0.000 0.275 113 N C -2.259 173.278 175.510 0.045 0.000 1.053 113 N CA -1.254 51.838 53.050 0.070 0.000 0.876 113 N CB 1.114 39.626 38.487 0.040 0.000 1.284 113 N HN 0.572 nan 8.380 nan 0.000 0.518 114 P HA 0.060 nan 4.420 nan 0.000 0.272 114 P C -1.102 176.269 177.300 0.118 0.000 1.223 114 P CA -0.098 63.040 63.100 0.064 0.000 0.784 114 P CB 0.365 32.086 31.700 0.035 0.000 0.923 115 Y N 2.502 122.781 120.300 -0.035 0.000 2.674 115 Y HA 0.315 4.865 4.550 0.000 0.000 0.354 115 Y C 0.279 176.142 175.900 -0.062 0.000 1.089 115 Y CA -0.345 57.727 58.100 -0.047 0.000 1.444 115 Y CB -0.501 37.916 38.460 -0.071 0.000 1.187 115 Y HN 0.185 nan 8.280 nan 0.000 0.523 116 V N 4.171 123.984 119.914 -0.167 0.000 3.130 116 V HA 0.733 4.853 4.120 0.000 0.000 0.310 116 V C -2.933 173.028 176.094 -0.221 0.000 1.158 116 V CA -3.316 58.883 62.300 -0.168 0.000 1.029 116 V CB 2.058 33.835 31.823 -0.076 0.000 1.057 116 V HN 0.412 nan 8.190 nan 0.000 0.436 117 P HA 0.335 nan 4.420 nan 0.000 0.271 117 P C 0.377 177.606 177.300 -0.117 0.000 1.216 117 P CA 0.239 63.266 63.100 -0.122 0.000 0.776 117 P CB 1.031 32.694 31.700 -0.062 0.000 0.881 118 V N -1.079 118.754 119.914 -0.135 0.000 3.382 118 V HA 0.386 4.506 4.120 0.000 0.000 0.296 118 V C -0.126 175.657 176.094 -0.518 0.000 1.529 118 V CA 0.339 62.474 62.300 -0.275 0.000 1.048 118 V CB -0.490 31.176 31.823 -0.262 0.000 0.878 118 V HN 0.479 nan 8.190 nan 0.000 0.442 119 H N 0.101 119.170 119.070 -0.002 0.000 3.099 119 H HA 0.409 4.965 4.556 0.000 0.000 0.342 119 H C -1.759 173.594 175.328 0.041 0.000 1.054 119 H CA -0.702 55.357 56.048 0.018 0.000 1.328 119 H CB 2.139 31.897 29.762 -0.007 0.000 1.876 119 H HN 0.285 nan 8.280 nan 0.000 0.495 120 F N 1.999 121.985 119.950 0.060 0.000 2.412 120 F HA 0.090 4.617 4.527 0.000 0.000 0.348 120 F C 0.855 176.665 175.800 0.016 0.000 1.102 120 F CA 0.409 58.413 58.000 0.007 0.000 1.196 120 F CB 0.790 39.763 39.000 -0.045 0.000 1.144 120 F HN 0.649 nan 8.300 nan 0.000 0.541 121 D N 3.019 123.040 120.400 -0.630 0.000 2.626 121 D HA 0.473 5.114 4.640 0.000 0.000 0.274 121 D C -0.605 175.435 176.300 -0.433 0.000 1.045 121 D CA 0.664 54.443 54.000 -0.368 0.000 0.925 121 D CB 0.679 41.324 40.800 -0.259 0.000 1.260 121 D HN 0.693 nan 8.370 nan 0.000 0.490 122 A N -0.700 121.650 122.820 -0.783 0.000 2.452 122 A HA 0.550 4.870 4.320 0.000 0.000 0.294 122 A C -1.550 175.822 177.584 -0.353 0.000 1.010 122 A CA -0.214 51.590 52.037 -0.388 0.000 0.613 122 A CB 0.600 19.501 19.000 -0.166 0.000 1.363 122 A HN 0.328 nan 8.150 nan 0.000 0.463 123 S N -0.728 114.960 115.700 -0.020 0.000 2.549 123 S HA 0.887 5.357 4.470 0.000 0.000 0.280 123 S C -0.324 174.320 174.600 0.074 0.000 1.109 123 S CA 0.021 58.264 58.200 0.072 0.000 0.905 123 S CB 1.080 64.410 63.200 0.218 0.000 1.081 123 S HN 2.365 nan 8.310 nan 0.000 0.477 124 V N 0.000 119.974 119.914 0.100 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.364 62.300 0.106 0.000 1.235 124 V CB 0.000 31.871 31.823 0.080 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556