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 1odv_1_A DATA FIRST_RESID 26 DATA SEQUENCE LAFGAIQLDG DGNILQYNAA EGDITGRDPK QVIGKNFFKD VAPCTDSPEF DATA SEQUENCE YGKFKEGVAS GNLNTMFEYT FDYQMTPTKV KVHMKKALSG DSYWVFVKRV 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.795 176.870 -0.124 0.000 1.165 26 L CA 0.000 54.794 54.840 -0.076 0.000 0.813 26 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 27 A N 2.365 125.145 122.820 -0.066 0.000 2.547 27 A HA 0.334 4.654 4.320 0.000 0.000 0.233 27 A C -0.164 177.399 177.584 -0.035 0.000 1.067 27 A CA 0.323 52.342 52.037 -0.030 0.000 0.763 27 A CB -0.409 18.610 19.000 0.032 0.000 1.007 27 A HN 0.546 nan 8.150 nan 0.000 0.506 28 F N 0.947 120.893 119.950 -0.006 0.000 2.607 28 F HA 0.299 4.826 4.527 0.000 0.000 0.374 28 F C 1.653 177.488 175.800 0.058 0.000 1.104 28 F CA 1.349 59.365 58.000 0.028 0.000 1.296 28 F CB 0.410 39.422 39.000 0.019 0.000 1.085 28 F HN 0.706 nan 8.300 nan 0.000 0.584 29 G N 1.552 110.487 108.800 0.225 0.000 2.491 29 G HA2 0.472 4.432 3.960 0.000 0.000 0.242 29 G HA3 0.472 4.432 3.960 0.000 0.000 0.242 29 G C -1.114 173.928 174.900 0.236 0.000 1.266 29 G CA -0.097 45.098 45.100 0.159 0.000 0.844 29 G HN 0.924 nan 8.290 nan 0.000 0.571 30 A N 1.597 124.487 122.820 0.116 0.000 2.427 30 A HA 0.719 5.039 4.320 0.000 0.000 0.298 30 A C -0.665 176.943 177.584 0.041 0.000 1.036 30 A CA -0.566 51.566 52.037 0.158 0.000 0.701 30 A CB 1.175 20.345 19.000 0.283 0.000 1.250 30 A HN 0.675 nan 8.150 nan 0.000 0.412 31 I N 1.364 121.926 120.570 -0.013 0.000 2.498 31 I HA 0.408 4.578 4.170 0.000 0.000 0.290 31 I C -0.200 175.760 176.117 -0.261 0.000 1.032 31 I CA -0.417 60.798 61.300 -0.141 0.000 1.073 31 I CB 2.255 40.071 38.000 -0.307 0.000 1.251 31 I HN 0.776 nan 8.210 nan 0.000 0.426 32 Q N 6.329 125.848 119.800 -0.469 0.000 2.307 32 Q HA 0.666 5.006 4.340 0.000 0.000 0.262 32 Q C -1.698 174.055 176.000 -0.411 0.000 0.961 32 Q CA -0.616 54.683 55.803 -0.839 0.000 0.882 32 Q CB 1.713 29.677 28.738 -1.290 0.000 1.264 32 Q HN 0.607 nan 8.270 nan 0.000 0.446 33 L N 2.854 123.914 121.223 -0.271 0.000 2.342 33 L HA 0.449 4.789 4.340 0.000 0.000 0.271 33 L C -0.060 176.891 176.870 0.135 0.000 1.008 33 L CA -1.162 53.648 54.840 -0.050 0.000 0.818 33 L CB 1.544 43.607 42.059 0.005 0.000 1.296 33 L HN 0.783 nan 8.230 nan 0.000 0.427 34 D N 0.818 121.316 120.400 0.165 0.000 2.433 34 D HA 0.090 4.730 4.640 0.000 0.000 0.255 34 D C 1.153 177.729 176.300 0.460 0.000 1.226 34 D CA -0.256 53.903 54.000 0.264 0.000 1.015 34 D CB 0.879 41.763 40.800 0.140 0.000 1.091 34 D HN 0.563 nan 8.370 nan 0.000 0.527 35 G N -1.138 107.905 108.800 0.405 0.000 2.509 35 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 35 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 35 G C 0.767 175.826 174.900 0.266 0.000 1.124 35 G CA 0.273 45.510 45.100 0.228 0.000 0.776 35 G HN 0.464 nan 8.290 nan 0.000 0.547 36 D N -0.094 120.473 120.400 0.278 0.000 2.339 36 D HA 0.183 4.823 4.640 0.000 0.000 0.217 36 D C 1.949 178.462 176.300 0.354 0.000 1.050 36 D CA 0.815 54.981 54.000 0.277 0.000 0.856 36 D CB 0.190 41.092 40.800 0.170 0.000 0.922 36 D HN 0.349 nan 8.370 nan 0.000 0.518 37 G N 0.991 110.018 108.800 0.378 0.000 2.141 37 G HA2 -0.249 3.711 3.960 0.000 0.000 0.231 37 G HA3 -0.249 3.711 3.960 0.000 0.000 0.231 37 G C 0.134 175.077 174.900 0.071 0.000 0.984 37 G CA -0.484 44.756 45.100 0.234 0.000 0.660 37 G HN 0.189 nan 8.290 nan 0.000 0.525 38 N N 0.337 119.088 118.700 0.084 0.000 2.518 38 N HA 0.312 5.052 4.740 0.000 0.000 0.266 38 N C 0.662 176.163 175.510 -0.014 0.000 1.196 38 N CA 0.100 53.165 53.050 0.025 0.000 0.947 38 N CB 0.838 39.345 38.487 0.034 0.000 1.098 38 N HN 0.328 nan 8.380 nan 0.000 0.450 39 I N 2.951 123.503 120.570 -0.031 0.000 2.379 39 I HA -0.001 4.169 4.170 0.000 0.000 0.290 39 I C 1.476 177.569 176.117 -0.041 0.000 1.063 39 I CA -0.098 61.176 61.300 -0.043 0.000 1.351 39 I CB 0.534 38.529 38.000 -0.007 0.000 1.410 39 I HN 0.362 nan 8.210 nan 0.000 0.505 40 L N 5.403 126.581 121.223 -0.074 0.000 2.316 40 L HA 0.194 4.534 4.340 0.000 0.000 0.207 40 L C 0.576 177.413 176.870 -0.055 0.000 1.070 40 L CA 0.537 55.333 54.840 -0.074 0.000 0.820 40 L CB -0.132 41.855 42.059 -0.121 0.000 0.992 40 L HN 0.625 nan 8.230 nan 0.000 0.466 41 Q N -1.263 118.498 119.800 -0.065 0.000 2.416 41 Q HA 0.454 4.794 4.340 0.000 0.000 0.281 41 Q C -1.888 174.186 176.000 0.123 0.000 1.067 41 Q CA -0.620 55.196 55.803 0.022 0.000 0.809 41 Q CB 3.163 31.909 28.738 0.015 0.000 1.418 41 Q HN -0.037 nan 8.270 nan 0.000 0.411 42 Y N 2.187 122.504 120.300 0.028 0.000 2.313 42 Y HA 0.225 4.775 4.550 -0.000 0.000 0.320 42 Y C -1.295 174.655 175.900 0.083 0.000 1.171 42 Y CA -0.845 57.282 58.100 0.047 0.000 1.093 42 Y CB 0.995 39.466 38.460 0.018 0.000 1.224 42 Y HN 0.824 nan 8.280 nan 0.000 0.421 43 N N 3.162 121.873 118.700 0.017 0.000 2.413 43 N HA 0.432 5.172 4.740 0.000 0.000 0.266 43 N C 0.712 176.276 175.510 0.089 0.000 1.238 43 N CA 0.113 53.215 53.050 0.087 0.000 0.972 43 N CB 1.285 39.826 38.487 0.090 0.000 1.210 43 N HN 0.629 nan 8.380 nan 0.000 0.547 44 A N 0.193 123.074 122.820 0.103 0.000 1.930 44 A HA 0.069 4.389 4.320 0.000 0.000 0.217 44 A C 2.147 179.780 177.584 0.083 0.000 1.175 44 A CA 1.939 54.039 52.037 0.105 0.000 0.627 44 A CB -1.361 17.688 19.000 0.083 0.000 0.815 44 A HN 0.884 nan 8.150 nan 0.000 0.443 45 A N -0.143 122.714 122.820 0.061 0.000 1.902 45 A HA -0.168 4.152 4.320 0.000 0.000 0.217 45 A C 1.959 179.571 177.584 0.047 0.000 1.181 45 A CA 2.145 54.214 52.037 0.053 0.000 0.623 45 A CB -0.474 18.559 19.000 0.056 0.000 0.818 45 A HN 0.545 nan 8.150 nan 0.000 0.443 46 E N -0.006 120.188 120.200 -0.009 0.000 2.077 46 E HA -0.069 4.281 4.350 0.000 0.000 0.193 46 E C 1.974 178.616 176.600 0.071 0.000 0.989 46 E CA 1.597 57.953 56.400 -0.073 0.000 0.800 46 E CB -0.769 28.650 29.700 -0.469 0.000 0.746 46 E HN 0.412 nan 8.360 nan 0.000 0.452 47 G N 0.114 109.024 108.800 0.183 0.000 2.432 47 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 47 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 47 G C 1.207 176.203 174.900 0.161 0.000 1.135 47 G CA 0.920 46.191 45.100 0.285 0.000 0.767 47 G HN 0.234 nan 8.290 nan 0.000 0.550 48 D N 0.604 121.073 120.400 0.115 0.000 2.144 48 D HA -0.048 4.592 4.640 0.000 0.000 0.200 48 D C 2.535 178.889 176.300 0.091 0.000 0.978 48 D CA 0.389 54.440 54.000 0.085 0.000 0.833 48 D CB -0.094 40.743 40.800 0.062 0.000 0.961 48 D HN 0.376 nan 8.370 nan 0.000 0.470 49 I N 0.672 121.307 120.570 0.108 0.000 2.202 49 I HA -0.211 3.959 4.170 0.000 0.000 0.242 49 I C 2.298 178.512 176.117 0.162 0.000 1.091 49 I CA 1.600 62.979 61.300 0.132 0.000 1.368 49 I CB -0.251 37.847 38.000 0.164 0.000 1.058 49 I HN 0.086 nan 8.210 nan 0.000 0.410 50 T N -2.908 111.754 114.554 0.180 0.000 3.022 50 T HA 0.311 4.661 4.350 0.000 0.000 0.250 50 T C 1.570 176.339 174.700 0.115 0.000 1.060 50 T CA 0.459 62.662 62.100 0.173 0.000 1.013 50 T CB 0.731 69.720 68.868 0.202 0.000 0.982 50 T HN 0.504 nan 8.240 nan 0.000 0.508 51 G N 1.634 110.498 108.800 0.106 0.000 2.184 51 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 51 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 51 G C 0.140 175.073 174.900 0.055 0.000 0.975 51 G CA -0.022 45.119 45.100 0.067 0.000 0.642 51 G HN 0.659 nan 8.290 nan 0.000 0.536 52 R N 0.753 121.300 120.500 0.078 0.000 2.490 52 R HA 0.504 4.844 4.340 0.000 0.000 0.280 52 R C -0.135 176.184 176.300 0.031 0.000 1.077 52 R CA -0.497 55.614 56.100 0.019 0.000 1.065 52 R CB 0.620 30.901 30.300 -0.032 0.000 1.003 52 R HN 0.241 nan 8.270 nan 0.000 0.470 53 D N 3.402 123.783 120.400 -0.032 0.000 2.316 53 D HA 0.178 4.818 4.640 0.000 0.000 0.245 53 D C -1.697 174.559 176.300 -0.074 0.000 1.171 53 D CA -2.324 51.666 54.000 -0.016 0.000 0.856 53 D CB 1.347 42.133 40.800 -0.022 0.000 1.090 53 D HN 0.174 nan 8.370 nan 0.000 0.476 54 P HA -0.222 nan 4.420 nan 0.000 0.216 54 P C 1.023 178.269 177.300 -0.091 0.000 1.157 54 P CA 1.951 65.030 63.100 -0.034 0.000 0.880 54 P CB 0.005 31.820 31.700 0.193 0.000 0.791 55 K N -0.241 120.138 120.400 -0.036 0.000 2.360 55 K HA -0.141 4.179 4.320 0.000 0.000 0.201 55 K C 1.731 178.291 176.600 -0.066 0.000 1.046 55 K CA 1.286 57.551 56.287 -0.036 0.000 0.945 55 K CB -0.525 31.967 32.500 -0.013 0.000 0.750 55 K HN 0.225 nan 8.250 nan 0.000 0.464 56 Q N 0.808 120.550 119.800 -0.096 0.000 2.408 56 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 56 Q C 1.807 177.722 176.000 -0.142 0.000 0.919 56 Q CA 0.778 56.521 55.803 -0.100 0.000 0.932 56 Q CB 0.844 29.530 28.738 -0.087 0.000 1.058 56 Q HN 0.419 nan 8.270 nan 0.000 0.517 57 V N -3.507 116.275 119.914 -0.220 0.000 3.570 57 V HA 0.232 4.352 4.120 0.000 0.000 0.257 57 V C 0.932 176.909 176.094 -0.196 0.000 1.272 57 V CA -0.184 61.958 62.300 -0.264 0.000 1.079 57 V CB 0.078 31.612 31.823 -0.481 0.000 0.829 57 V HN 0.025 nan 8.190 nan 0.000 0.454 58 I N 2.891 123.368 120.570 -0.155 0.000 2.710 58 I HA 0.450 4.620 4.170 0.000 0.000 0.286 58 I C 1.619 177.702 176.117 -0.057 0.000 1.181 58 I CA 1.673 62.928 61.300 -0.074 0.000 1.430 58 I CB 0.458 38.439 38.000 -0.031 0.000 1.367 58 I HN 0.501 nan 8.210 nan 0.000 0.577 59 G N 4.394 113.169 108.800 -0.042 0.000 2.217 59 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 59 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 59 G C 0.324 175.202 174.900 -0.037 0.000 0.990 59 G CA -0.243 44.837 45.100 -0.033 0.000 0.627 59 G HN 0.562 nan 8.290 nan 0.000 0.522 60 K N 0.364 120.732 120.400 -0.053 0.000 2.109 60 K HA 0.387 4.707 4.320 0.000 0.000 0.243 60 K C -0.004 176.564 176.600 -0.053 0.000 1.006 60 K CA -0.784 55.467 56.287 -0.059 0.000 0.917 60 K CB 0.629 33.080 32.500 -0.082 0.000 1.081 60 K HN 0.123 nan 8.250 nan 0.000 0.468 61 N N 1.661 120.324 118.700 -0.062 0.000 2.458 61 N HA -0.002 4.738 4.740 0.000 0.000 0.270 61 N C 0.296 175.726 175.510 -0.133 0.000 1.102 61 N CA 0.039 53.051 53.050 -0.064 0.000 0.967 61 N CB 0.495 38.952 38.487 -0.049 0.000 1.078 61 N HN 0.477 nan 8.380 nan 0.000 0.471 62 F N 4.592 124.325 119.950 -0.360 0.000 2.075 62 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 62 F C 1.169 176.564 175.800 -0.674 0.000 1.113 62 F CA 1.539 59.194 58.000 -0.575 0.000 1.218 62 F CB -0.134 38.364 39.000 -0.836 0.000 0.984 62 F HN 0.510 nan 8.300 nan 0.000 0.472 63 F N 0.257 119.935 119.950 -0.453 0.000 2.293 63 F HA -0.005 4.522 4.527 0.000 0.000 0.297 63 F C 2.034 177.467 175.800 -0.612 0.000 1.089 63 F CA 0.898 58.463 58.000 -0.725 0.000 1.377 63 F CB -0.493 37.856 39.000 -1.084 0.000 1.051 63 F HN -0.165 nan 8.300 nan 0.000 0.511 64 K N -0.840 119.392 120.400 -0.279 0.000 2.354 64 K HA 0.074 4.394 4.320 0.000 0.000 0.194 64 K C 0.814 177.290 176.600 -0.208 0.000 1.038 64 K CA 0.580 56.735 56.287 -0.220 0.000 1.052 64 K CB 0.394 32.815 32.500 -0.133 0.000 0.861 64 K HN 0.219 nan 8.250 nan 0.000 0.535 65 D N -0.503 119.754 120.400 -0.238 0.000 3.081 65 D HA 0.006 4.646 4.640 0.000 0.000 0.243 65 D C 1.613 177.783 176.300 -0.217 0.000 1.388 65 D CA 0.334 54.224 54.000 -0.183 0.000 1.245 65 D CB 0.246 40.969 40.800 -0.128 0.000 1.319 65 D HN -0.208 nan 8.370 nan 0.000 0.377 66 V N 0.946 120.693 119.914 -0.277 0.000 2.407 66 V HA 0.270 4.390 4.120 0.000 0.000 0.245 66 V C 1.358 177.230 176.094 -0.371 0.000 1.041 66 V CA 1.528 63.673 62.300 -0.259 0.000 1.040 66 V CB -0.169 31.513 31.823 -0.235 0.000 0.671 66 V HN 0.390 nan 8.190 nan 0.000 0.455 67 A N 0.165 122.555 122.820 -0.716 0.000 3.248 67 A HA 0.495 4.815 4.320 0.000 0.000 0.315 67 A C -1.379 175.735 177.584 -0.783 0.000 0.974 67 A CA -0.809 50.695 52.037 -0.889 0.000 0.939 67 A CB 0.210 18.205 19.000 -1.675 0.000 1.061 67 A HN 0.326 nan 8.150 nan 0.000 0.481 68 P HA -0.143 nan 4.420 nan 0.000 0.222 68 P C 1.673 178.732 177.300 -0.401 0.000 1.147 68 P CA 1.559 64.330 63.100 -0.548 0.000 0.790 68 P CB -0.399 30.932 31.700 -0.615 0.000 0.780 69 C N -1.063 118.005 119.300 -0.387 0.000 2.449 69 C HA 0.019 4.479 4.460 0.000 0.000 0.283 69 C C 2.455 177.514 174.990 0.116 0.000 1.453 69 C CA 1.125 60.093 59.018 -0.084 0.000 1.779 69 C CB -2.462 25.299 27.740 0.036 0.000 1.779 69 C HN 0.339 nan 8.230 nan 0.000 0.546 70 T N -3.522 110.960 114.554 -0.120 0.000 3.129 70 T HA 0.035 4.385 4.350 0.000 0.000 0.251 70 T C 0.445 175.122 174.700 -0.039 0.000 1.117 70 T CA 0.668 62.645 62.100 -0.204 0.000 1.034 70 T CB -0.557 67.769 68.868 -0.902 0.000 0.968 70 T HN 0.496 nan 8.240 nan 0.000 0.526 71 D N 3.177 123.550 120.400 -0.045 0.000 2.551 71 D HA 0.247 4.887 4.640 0.000 0.000 0.223 71 D C -0.324 176.053 176.300 0.129 0.000 1.144 71 D CA -0.055 53.949 54.000 0.007 0.000 1.025 71 D CB -0.239 40.491 40.800 -0.117 0.000 1.085 71 D HN 0.584 nan 8.370 nan 0.000 0.506 72 S N 1.847 117.673 115.700 0.211 0.000 2.588 72 S HA 0.548 5.018 4.470 0.000 0.000 0.275 72 S C -2.198 172.504 174.600 0.170 0.000 1.130 72 S CA -1.051 57.272 58.200 0.206 0.000 0.855 72 S CB 2.430 65.816 63.200 0.310 0.000 1.116 72 S HN -0.026 nan 8.310 nan 0.000 0.472 73 P HA -0.150 nan 4.420 nan 0.000 0.218 73 P C 1.177 178.496 177.300 0.031 0.000 1.148 73 P CA 1.427 64.551 63.100 0.040 0.000 0.822 73 P CB -0.055 31.658 31.700 0.021 0.000 0.784 74 E N -1.772 118.465 120.200 0.062 0.000 2.427 74 E HA -0.082 4.268 4.350 0.000 0.000 0.196 74 E C 1.233 177.707 176.600 -0.211 0.000 1.028 74 E CA 0.525 56.893 56.400 -0.053 0.000 0.864 74 E CB -0.499 29.202 29.700 0.001 0.000 0.813 74 E HN 0.193 nan 8.360 nan 0.000 0.514 75 F N 0.196 120.052 119.950 -0.156 0.000 2.294 75 F HA 0.137 4.664 4.527 -0.000 0.000 0.241 75 F C 1.958 177.797 175.800 0.065 0.000 1.009 75 F CA -0.502 57.420 58.000 -0.130 0.000 1.165 75 F CB -0.931 37.999 39.000 -0.118 0.000 1.445 75 F HN -0.147 nan 8.300 nan 0.000 0.632 76 Y N 1.486 121.868 120.300 0.137 0.000 2.151 76 Y HA -0.069 4.481 4.550 0.000 0.000 0.284 76 Y C 2.324 178.126 175.900 -0.163 0.000 1.166 76 Y CA 1.857 59.719 58.100 -0.397 0.000 1.163 76 Y CB -1.062 37.078 38.460 -0.534 0.000 0.974 76 Y HN 0.215 nan 8.280 nan 0.000 0.511 77 G N 0.165 108.911 108.800 -0.092 0.000 2.418 77 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 77 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 77 G C 1.815 176.639 174.900 -0.127 0.000 1.158 77 G CA 0.827 45.813 45.100 -0.190 0.000 0.771 77 G HN 0.217 nan 8.290 nan 0.000 0.545 78 K N 0.039 120.414 120.400 -0.041 0.000 2.097 78 K HA -0.025 4.295 4.320 0.000 0.000 0.206 78 K C 2.054 178.668 176.600 0.024 0.000 1.049 78 K CA 0.576 56.849 56.287 -0.023 0.000 0.933 78 K CB -0.659 31.813 32.500 -0.047 0.000 0.717 78 K HN 0.416 nan 8.250 nan 0.000 0.442 79 F N 2.521 122.446 119.950 -0.041 0.000 2.069 79 F HA -0.232 4.295 4.527 0.000 0.000 0.298 79 F C 2.060 177.751 175.800 -0.182 0.000 1.113 79 F CA 1.749 59.729 58.000 -0.033 0.000 1.214 79 F CB -0.042 39.004 39.000 0.075 0.000 0.978 79 F HN -0.088 nan 8.300 nan 0.000 0.474 80 K N 0.025 120.306 120.400 -0.200 0.000 2.097 80 K HA -0.208 4.112 4.320 0.000 0.000 0.206 80 K C 2.020 178.442 176.600 -0.297 0.000 1.049 80 K CA 1.892 57.981 56.287 -0.329 0.000 0.933 80 K CB -0.322 31.947 32.500 -0.385 0.000 0.717 80 K HN 0.405 nan 8.250 nan 0.000 0.442 81 E N -0.174 119.894 120.200 -0.220 0.000 2.058 81 E HA -0.158 4.192 4.350 0.000 0.000 0.194 81 E C 2.125 178.627 176.600 -0.163 0.000 0.997 81 E CA 1.231 57.536 56.400 -0.158 0.000 0.801 81 E CB -0.138 29.497 29.700 -0.108 0.000 0.746 81 E HN 0.458 nan 8.360 nan 0.000 0.450 82 G N 0.255 108.937 108.800 -0.197 0.000 2.403 82 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 82 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 82 G C 1.697 176.449 174.900 -0.246 0.000 1.154 82 G CA 0.586 45.583 45.100 -0.173 0.000 0.784 82 G HN 0.121 nan 8.290 nan 0.000 0.538 83 V N 1.673 121.288 119.914 -0.499 0.000 2.287 83 V HA -0.172 3.948 4.120 0.000 0.000 0.248 83 V C 3.344 179.315 176.094 -0.205 0.000 1.053 83 V CA 2.094 64.090 62.300 -0.508 0.000 1.027 83 V CB -0.911 30.421 31.823 -0.819 0.000 0.646 83 V HN 0.464 nan 8.190 nan 0.000 0.447 84 A N 0.606 123.311 122.820 -0.192 0.000 1.908 84 A HA -0.214 4.106 4.320 0.000 0.000 0.218 84 A C 2.456 180.000 177.584 -0.066 0.000 1.181 84 A CA 2.476 54.448 52.037 -0.109 0.000 0.627 84 A CB -0.661 18.273 19.000 -0.111 0.000 0.818 84 A HN 0.706 nan 8.150 nan 0.000 0.445 85 S N -2.316 113.344 115.700 -0.066 0.000 2.528 85 S HA 0.374 4.844 4.470 0.000 0.000 0.219 85 S C 1.448 176.041 174.600 -0.010 0.000 0.985 85 S CA 1.109 59.288 58.200 -0.034 0.000 0.914 85 S CB -0.200 62.979 63.200 -0.035 0.000 0.776 85 S HN 1.974 nan 8.310 nan 0.000 0.526 86 G N 1.635 110.436 108.800 0.001 0.000 2.153 86 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 86 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 86 G C 0.109 175.038 174.900 0.047 0.000 0.994 86 G CA 0.348 45.472 45.100 0.040 0.000 0.698 86 G HN 0.670 nan 8.290 nan 0.000 0.521 87 N N -0.716 118.005 118.700 0.035 0.000 2.291 87 N HA 0.343 5.083 4.740 0.000 0.000 0.244 87 N C 0.164 175.712 175.510 0.064 0.000 1.216 87 N CA -0.628 52.449 53.050 0.046 0.000 0.879 87 N CB 0.951 39.455 38.487 0.028 0.000 1.167 87 N HN 0.339 nan 8.380 nan 0.000 0.515 88 L N 1.743 123.015 121.223 0.081 0.000 2.534 88 L HA 0.197 4.537 4.340 0.000 0.000 0.271 88 L C -0.364 176.591 176.870 0.142 0.000 1.178 88 L CA 0.693 55.588 54.840 0.092 0.000 0.907 88 L CB -0.033 42.080 42.059 0.090 0.000 1.164 88 L HN 0.176 nan 8.230 nan 0.000 0.482 89 N N 2.893 121.686 118.700 0.155 0.000 3.112 89 N HA 0.190 4.930 4.740 0.000 0.000 0.231 89 N C -1.507 174.142 175.510 0.233 0.000 1.385 89 N CA -0.126 53.052 53.050 0.213 0.000 0.790 89 N CB 0.873 39.473 38.487 0.189 0.000 1.563 89 N HN 0.659 nan 8.380 nan 0.000 0.613 90 T N 1.935 116.674 114.554 0.308 0.000 2.894 90 T HA 0.689 5.039 4.350 0.000 0.000 0.309 90 T C -1.256 173.651 174.700 0.345 0.000 1.208 90 T CA -0.317 61.950 62.100 0.279 0.000 1.016 90 T CB 1.121 70.135 68.868 0.244 0.000 1.192 90 T HN 0.277 nan 8.240 nan 0.000 0.491 91 M N 3.884 123.628 119.600 0.241 0.000 2.393 91 M HA 0.727 5.207 4.480 0.000 0.000 0.299 91 M C -1.479 174.950 176.300 0.216 0.000 1.103 91 M CA -0.735 54.628 55.300 0.106 0.000 0.910 91 M CB 1.998 34.565 32.600 -0.054 0.000 1.659 91 M HN 0.703 nan 8.290 nan 0.000 0.445 92 F N -0.944 119.013 119.950 0.011 0.000 2.741 92 F HA 0.660 5.187 4.527 0.000 0.000 0.311 92 F C -1.166 174.656 175.800 0.037 0.000 1.149 92 F CA -1.159 56.855 58.000 0.023 0.000 0.930 92 F CB 1.072 40.090 39.000 0.029 0.000 1.312 92 F HN 0.485 nan 8.300 nan 0.000 0.450 93 E N 0.666 120.995 120.200 0.215 0.000 2.277 93 E HA 0.563 4.913 4.350 0.000 0.000 0.274 93 E C -1.992 174.823 176.600 0.358 0.000 1.022 93 E CA -0.508 55.975 56.400 0.139 0.000 0.853 93 E CB 1.386 31.144 29.700 0.096 0.000 1.086 93 E HN 0.622 nan 8.360 nan 0.000 0.397 94 Y N 0.304 120.642 120.300 0.063 0.000 2.638 94 Y HA 0.316 4.866 4.550 -0.000 0.000 0.335 94 Y C -1.101 174.836 175.900 0.062 0.000 1.155 94 Y CA -0.655 57.552 58.100 0.178 0.000 1.046 94 Y CB 2.353 41.030 38.460 0.361 0.000 1.303 94 Y HN 0.431 nan 8.280 nan 0.000 0.460 95 T N 4.691 119.213 114.554 -0.054 0.000 2.771 95 T HA 0.430 4.780 4.350 0.000 0.000 0.281 95 T C -1.354 173.604 174.700 0.430 0.000 0.982 95 T CA -0.297 61.852 62.100 0.081 0.000 0.978 95 T CB 0.057 68.922 68.868 -0.004 0.000 0.930 95 T HN 0.220 nan 8.240 nan 0.000 0.447 96 F N 4.537 124.625 119.950 0.231 0.000 2.313 96 F HA 0.328 4.855 4.527 -0.000 0.000 0.369 96 F C 0.838 176.734 175.800 0.160 0.000 1.109 96 F CA -2.049 56.097 58.000 0.242 0.000 1.132 96 F CB 0.862 40.007 39.000 0.241 0.000 1.291 96 F HN 0.591 nan 8.300 nan 0.000 0.496 97 D N 0.788 121.380 120.400 0.319 0.000 2.539 97 D HA -0.002 4.638 4.640 0.000 0.000 0.232 97 D C -0.434 175.978 176.300 0.186 0.000 1.256 97 D CA -0.101 54.021 54.000 0.202 0.000 0.810 97 D CB -0.739 40.153 40.800 0.153 0.000 1.090 97 D HN 0.240 nan 8.370 nan 0.000 0.519 98 Y N 2.852 123.179 120.300 0.045 0.000 2.425 98 Y HA 0.275 4.825 4.550 0.000 0.000 0.347 98 Y C 0.525 176.413 175.900 -0.020 0.000 0.976 98 Y CA -0.167 57.927 58.100 -0.009 0.000 1.190 98 Y CB 0.295 38.719 38.460 -0.060 0.000 1.136 98 Y HN -0.010 nan 8.280 nan 0.000 0.517 99 Q N 4.991 124.529 119.800 -0.436 0.000 2.453 99 Q HA -0.244 4.096 4.340 0.000 0.000 0.294 99 Q C -0.941 174.961 176.000 -0.163 0.000 1.295 99 Q CA 1.224 56.792 55.803 -0.391 0.000 0.853 99 Q CB -1.574 26.785 28.738 -0.632 0.000 1.193 99 Q HN 0.799 nan 8.270 nan 0.000 0.461 100 M N -4.554 115.008 119.600 -0.063 0.000 2.643 100 M HA 0.439 4.919 4.480 0.000 0.000 0.276 100 M C -0.666 175.654 176.300 0.033 0.000 1.200 100 M CA -1.025 54.279 55.300 0.005 0.000 0.863 100 M CB 1.516 34.150 32.600 0.057 0.000 1.711 100 M HN -0.152 nan 8.290 nan 0.000 0.492 101 T N 2.898 117.475 114.554 0.039 0.000 2.871 101 T HA 0.213 4.563 4.350 0.000 0.000 0.296 101 T C -2.412 172.333 174.700 0.075 0.000 0.998 101 T CA 0.035 62.162 62.100 0.046 0.000 1.162 101 T CB -0.467 68.425 68.868 0.039 0.000 0.947 101 T HN 0.407 nan 8.240 nan 0.000 0.536 102 P HA 0.197 nan 4.420 nan 0.000 0.265 102 P C -0.592 176.764 177.300 0.094 0.000 1.193 102 P CA -0.041 63.118 63.100 0.099 0.000 0.765 102 P CB 0.477 32.222 31.700 0.075 0.000 0.823 103 T N 2.980 117.610 114.554 0.126 0.000 2.937 103 T HA 0.254 4.604 4.350 0.000 0.000 0.297 103 T C -0.450 174.285 174.700 0.059 0.000 0.991 103 T CA -0.829 61.328 62.100 0.095 0.000 0.990 103 T CB 1.116 70.064 68.868 0.134 0.000 0.991 103 T HN 0.214 nan 8.240 nan 0.000 0.440 104 K N 2.997 123.405 120.400 0.014 0.000 2.350 104 K HA 0.523 4.843 4.320 0.000 0.000 0.279 104 K C -0.108 176.443 176.600 -0.082 0.000 1.027 104 K CA -0.414 55.859 56.287 -0.025 0.000 0.969 104 K CB 0.342 32.834 32.500 -0.014 0.000 0.954 104 K HN 0.509 nan 8.250 nan 0.000 0.474 105 V N 0.281 120.099 119.914 -0.160 0.000 3.102 105 V HA 0.542 4.662 4.120 0.000 0.000 0.312 105 V C -1.161 174.833 176.094 -0.168 0.000 1.135 105 V CA -1.154 61.015 62.300 -0.219 0.000 1.022 105 V CB 1.735 33.271 31.823 -0.478 0.000 1.056 105 V HN 0.783 nan 8.190 nan 0.000 0.436 106 K N 1.591 121.904 120.400 -0.144 0.000 2.235 106 K HA 0.757 5.077 4.320 0.000 0.000 0.266 106 K C -1.538 174.955 176.600 -0.177 0.000 0.980 106 K CA -0.540 55.664 56.287 -0.138 0.000 0.849 106 K CB 1.852 34.314 32.500 -0.063 0.000 1.098 106 K HN 0.726 nan 8.250 nan 0.000 0.445 107 V N 4.348 124.024 119.914 -0.397 0.000 2.513 107 V HA 0.269 4.389 4.120 0.000 0.000 0.299 107 V C -0.630 175.259 176.094 -0.343 0.000 1.035 107 V CA -0.796 61.217 62.300 -0.478 0.000 0.889 107 V CB 1.375 32.568 31.823 -1.050 0.000 0.988 107 V HN 0.829 nan 8.190 nan 0.000 0.440 108 H N 6.213 125.208 119.070 -0.125 0.000 2.708 108 H HA 0.645 5.201 4.556 -0.000 0.000 0.320 108 H C -0.814 174.590 175.328 0.126 0.000 0.991 108 H CA -0.923 55.139 56.048 0.023 0.000 1.243 108 H CB 1.243 31.073 29.762 0.114 0.000 1.446 108 H HN 0.732 nan 8.280 nan 0.000 0.502 109 M N 4.337 124.066 119.600 0.216 0.000 2.364 109 M HA 0.467 4.947 4.480 0.000 0.000 0.334 109 M C -1.473 174.918 176.300 0.150 0.000 1.107 109 M CA -0.920 54.485 55.300 0.175 0.000 0.988 109 M CB 2.492 35.294 32.600 0.337 0.000 1.673 109 M HN 0.516 nan 8.290 nan 0.000 0.441 110 K N 0.734 121.210 120.400 0.127 0.000 2.575 110 K HA 0.489 4.809 4.320 0.000 0.000 0.279 110 K C -1.711 175.030 176.600 0.235 0.000 0.969 110 K CA -1.117 55.262 56.287 0.154 0.000 0.868 110 K CB 2.298 34.820 32.500 0.037 0.000 1.457 110 K HN 0.708 nan 8.250 nan 0.000 0.426 111 K N 1.211 121.743 120.400 0.221 0.000 2.436 111 K HA 0.290 4.610 4.320 0.000 0.000 0.275 111 K C -0.315 176.328 176.600 0.072 0.000 0.999 111 K CA 0.023 56.376 56.287 0.110 0.000 0.980 111 K CB 0.710 33.258 32.500 0.080 0.000 0.919 111 K HN 0.684 nan 8.250 nan 0.000 0.484 112 A N 3.936 126.729 122.820 -0.046 0.000 2.272 112 A HA 0.248 4.568 4.320 0.000 0.000 0.275 112 A C 1.072 178.655 177.584 -0.002 0.000 1.096 112 A CA -0.492 51.594 52.037 0.083 0.000 0.822 112 A CB 0.278 19.279 19.000 0.002 0.000 1.088 112 A HN 0.897 nan 8.150 nan 0.000 0.495 113 L N 0.879 122.136 121.223 0.057 0.000 2.027 113 L HA -0.067 4.273 4.340 0.000 0.000 0.206 113 L C 1.776 178.639 176.870 -0.012 0.000 1.074 113 L CA 1.330 56.183 54.840 0.022 0.000 0.745 113 L CB -0.861 41.225 42.059 0.045 0.000 0.898 113 L HN 0.808 nan 8.230 nan 0.000 0.433 114 S N 0.318 116.012 115.700 -0.010 0.000 2.589 114 S HA 0.305 4.775 4.470 0.000 0.000 0.265 114 S C 0.544 175.088 174.600 -0.094 0.000 1.342 114 S CA -0.455 57.722 58.200 -0.039 0.000 1.005 114 S CB 0.659 63.843 63.200 -0.027 0.000 0.909 114 S HN 0.199 nan 8.310 nan 0.000 0.555 115 G N -0.133 108.623 108.800 -0.073 0.000 2.380 115 G HA2 0.314 4.274 3.960 0.000 0.000 0.242 115 G HA3 0.314 4.274 3.960 0.000 0.000 0.242 115 G C 0.083 174.919 174.900 -0.106 0.000 1.298 115 G CA 0.115 45.169 45.100 -0.077 0.000 0.878 115 G HN 1.152 nan 8.290 nan 0.000 0.542 116 D N -0.218 120.112 120.400 -0.116 0.000 2.697 116 D HA -0.184 4.456 4.640 0.000 0.000 0.235 116 D C -0.005 176.216 176.300 -0.132 0.000 1.167 116 D CA 1.377 55.342 54.000 -0.057 0.000 0.656 116 D CB -1.188 39.628 40.800 0.027 0.000 1.025 116 D HN 0.416 nan 8.370 nan 0.000 0.419 117 S N 0.531 115.952 115.700 -0.464 0.000 2.548 117 S HA 0.686 5.156 4.470 0.000 0.000 0.276 117 S C -1.146 172.899 174.600 -0.925 0.000 1.129 117 S CA -0.774 57.131 58.200 -0.492 0.000 0.931 117 S CB 1.410 64.395 63.200 -0.359 0.000 1.068 117 S HN 0.221 nan 8.310 nan 0.000 0.480 118 Y N -0.279 119.906 120.300 -0.192 0.000 2.457 118 Y HA 0.519 5.069 4.550 -0.000 0.000 0.343 118 Y C -1.071 174.658 175.900 -0.285 0.000 0.994 118 Y CA -0.929 57.118 58.100 -0.087 0.000 1.031 118 Y CB 1.179 39.740 38.460 0.168 0.000 1.246 118 Y HN 0.686 nan 8.280 nan 0.000 0.449 119 W N 2.319 123.595 121.300 -0.040 0.000 2.438 119 W HA 0.717 5.377 4.660 -0.000 0.000 0.324 119 W C -1.051 175.234 176.519 -0.391 0.000 1.119 119 W CA -0.842 56.277 57.345 -0.377 0.000 1.221 119 W CB 1.605 30.639 29.460 -0.711 0.000 1.253 119 W HN 0.140 nan 8.180 nan 0.000 0.555 120 V N 4.674 124.456 119.914 -0.221 0.000 2.350 120 V HA 0.368 4.488 4.120 0.000 0.000 0.285 120 V C -0.763 175.171 176.094 -0.267 0.000 1.014 120 V CA -0.963 61.236 62.300 -0.169 0.000 0.831 120 V CB 0.217 31.974 31.823 -0.111 0.000 1.000 120 V HN 0.237 nan 8.190 nan 0.000 0.433 121 F N 3.744 123.750 119.950 0.094 0.000 2.436 121 F HA 0.724 5.251 4.527 -0.000 0.000 0.340 121 F C 0.101 176.009 175.800 0.180 0.000 1.113 121 F CA -0.877 57.183 58.000 0.099 0.000 1.022 121 F CB 1.970 40.929 39.000 -0.067 0.000 1.128 121 F HN 0.171 nan 8.300 nan 0.000 0.466 122 V N 3.185 123.354 119.914 0.425 0.000 2.588 122 V HA 0.510 4.630 4.120 0.000 0.000 0.304 122 V C -0.640 175.569 176.094 0.190 0.000 1.042 122 V CA -1.093 61.360 62.300 0.255 0.000 0.877 122 V CB 2.011 33.983 31.823 0.249 0.000 0.996 122 V HN 0.675 nan 8.190 nan 0.000 0.425 123 K N 3.174 123.600 120.400 0.043 0.000 2.427 123 K HA 0.598 4.918 4.320 0.000 0.000 0.252 123 K C -0.372 176.165 176.600 -0.106 0.000 0.931 123 K CA -0.812 55.396 56.287 -0.132 0.000 0.793 123 K CB 1.918 34.255 32.500 -0.272 0.000 1.211 123 K HN 0.634 nan 8.250 nan 0.000 0.426 124 R N 1.793 122.234 120.500 -0.099 0.000 2.537 124 R HA 0.177 4.517 4.340 0.000 0.000 0.280 124 R C 0.080 176.333 176.300 -0.077 0.000 1.058 124 R CA -0.248 55.808 56.100 -0.073 0.000 1.057 124 R CB 0.500 30.774 30.300 -0.044 0.000 0.973 124 R HN 0.453 nan 8.270 nan 0.000 0.438 125 V N 0.000 119.877 119.914 -0.061 0.000 2.409 125 V HA 0.000 4.120 4.120 0.000 0.000 0.244 125 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 125 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556