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 3myz_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD XSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.326 176.300 0.044 0.000 1.140 0 M CA 0.000 55.333 55.300 0.055 0.000 0.988 0 M CB 0.000 32.637 32.600 0.061 0.000 1.302 1 I N 2.105 122.710 120.570 0.058 0.000 2.498 1 I HA 0.507 4.660 4.170 -0.030 0.000 0.290 1 I C -0.868 175.355 176.117 0.178 0.000 1.032 1 I CA -0.663 60.648 61.300 0.018 0.000 1.073 1 I CB 2.286 40.144 38.000 -0.237 0.000 1.251 1 I HN 0.618 nan 8.210 nan 0.000 0.426 2 Q N 6.381 126.280 119.800 0.165 0.000 2.321 2 Q HA 0.599 4.921 4.340 -0.030 0.000 0.270 2 Q C -1.075 175.059 176.000 0.222 0.000 1.032 2 Q CA -0.666 55.281 55.803 0.239 0.000 0.784 2 Q CB 3.284 32.125 28.738 0.172 0.000 1.264 2 Q HN 0.588 nan 8.270 nan 0.000 0.448 3 R N 0.899 121.581 120.500 0.303 0.000 2.604 3 R HA 0.472 4.794 4.340 -0.030 0.000 0.281 3 R C -0.726 175.680 176.300 0.176 0.000 1.020 3 R CA -0.626 55.601 56.100 0.212 0.000 0.899 3 R CB 2.092 32.510 30.300 0.197 0.000 1.205 3 R HN 0.432 nan 8.270 nan 0.000 0.450 4 T N 4.484 119.103 114.554 0.108 0.000 2.884 4 T HA 0.195 4.527 4.350 -0.030 0.000 0.298 4 T C -2.266 172.438 174.700 0.006 0.000 0.998 4 T CA -1.199 60.925 62.100 0.039 0.000 1.124 4 T CB 0.805 69.709 68.868 0.059 0.000 0.931 4 T HN 0.250 nan 8.240 nan 0.000 0.531 5 P HA 0.252 nan 4.420 nan 0.000 0.268 5 P C -0.687 176.643 177.300 0.050 0.000 1.204 5 P CA -0.443 62.658 63.100 0.001 0.000 0.768 5 P CB 0.421 32.002 31.700 -0.198 0.000 0.842 6 K N 3.107 123.574 120.400 0.111 0.000 2.183 6 K HA 0.553 4.855 4.320 -0.030 0.000 0.274 6 K C -0.154 176.514 176.600 0.114 0.000 1.009 6 K CA -0.132 56.208 56.287 0.087 0.000 0.888 6 K CB 0.647 33.188 32.500 0.070 0.000 1.078 6 K HN 0.384 nan 8.250 nan 0.000 0.459 7 I N 2.861 123.489 120.570 0.097 0.000 2.447 7 I HA 0.251 4.404 4.170 -0.030 0.000 0.287 7 I C -0.889 175.319 176.117 0.151 0.000 1.023 7 I CA -0.950 60.426 61.300 0.127 0.000 1.083 7 I CB 1.966 40.016 38.000 0.083 0.000 1.245 7 I HN 0.362 nan 8.210 nan 0.000 0.434 8 Q N 4.967 124.905 119.800 0.230 0.000 2.340 8 Q HA 0.651 4.973 4.340 -0.030 0.000 0.268 8 Q C -1.158 175.075 176.000 0.389 0.000 1.031 8 Q CA -0.587 55.390 55.803 0.290 0.000 0.804 8 Q CB 3.148 32.053 28.738 0.277 0.000 1.286 8 Q HN 0.410 nan 8.270 nan 0.000 0.448 9 V N 4.059 124.184 119.914 0.352 0.000 2.409 9 V HA 0.688 4.790 4.120 -0.030 0.000 0.291 9 V C -1.288 175.048 176.094 0.404 0.000 1.020 9 V CA -0.744 61.713 62.300 0.263 0.000 0.848 9 V CB 0.283 32.235 31.823 0.214 0.000 0.990 9 V HN 0.754 nan 8.190 nan 0.000 0.430 10 Y N 1.966 122.350 120.300 0.141 0.000 2.558 10 Y HA 0.757 5.289 4.550 -0.030 0.000 0.333 10 Y C -0.226 175.690 175.900 0.027 0.000 1.125 10 Y CA -1.098 57.119 58.100 0.196 0.000 1.039 10 Y CB 1.077 39.634 38.460 0.162 0.000 1.331 10 Y HN 0.537 nan 8.280 nan 0.000 0.456 11 S N 2.071 117.909 115.700 0.231 0.000 2.646 11 S HA 0.397 4.849 4.470 -0.030 0.000 0.276 11 S C 0.904 175.607 174.600 0.171 0.000 1.222 11 S CA -0.590 57.657 58.200 0.078 0.000 1.014 11 S CB 2.058 65.411 63.200 0.256 0.000 0.991 11 S HN 1.008 nan 8.310 nan 0.000 0.533 12 R N -0.175 120.331 120.500 0.010 0.000 2.091 12 R HA 0.007 4.329 4.340 -0.030 0.000 0.238 12 R C -0.651 175.413 176.300 -0.394 0.000 1.136 12 R CA 1.265 57.198 56.100 -0.279 0.000 0.959 12 R CB -0.106 29.845 30.300 -0.581 0.000 0.856 12 R HN 0.642 nan 8.270 nan 0.000 0.437 13 F N -0.684 119.387 119.950 0.201 0.000 2.603 13 F HA 0.449 4.959 4.527 -0.029 0.000 0.317 13 F C -2.117 173.805 175.800 0.204 0.000 1.066 13 F CA -3.457 54.642 58.000 0.165 0.000 0.941 13 F CB 0.905 39.977 39.000 0.120 0.000 1.291 13 F HN -0.153 nan 8.300 nan 0.000 0.472 14 P HA 0.125 nan 4.420 nan 0.000 0.264 14 P C -0.789 176.678 177.300 0.278 0.000 1.183 14 P CA -0.054 63.215 63.100 0.281 0.000 0.763 14 P CB 0.203 32.013 31.700 0.183 0.000 0.807 15 A N 3.475 126.478 122.820 0.306 0.000 2.462 15 A HA 0.194 4.496 4.320 -0.030 0.000 0.243 15 A C 0.231 177.908 177.584 0.154 0.000 1.076 15 A CA 0.190 52.406 52.037 0.298 0.000 0.773 15 A CB -0.031 19.213 19.000 0.407 0.000 1.010 15 A HN 0.548 nan 8.150 nan 0.000 0.493 16 E N 1.729 121.992 120.200 0.104 0.000 2.260 16 E HA 0.141 4.473 4.350 -0.030 0.000 0.266 16 E C -1.125 175.494 176.600 0.033 0.000 0.887 16 E CA -0.910 55.522 56.400 0.055 0.000 0.777 16 E CB 1.319 31.036 29.700 0.029 0.000 1.205 16 E HN 0.738 nan 8.360 nan 0.000 0.414 17 N N 0.792 119.517 118.700 0.041 0.000 2.412 17 N HA 0.018 4.740 4.740 -0.030 0.000 0.258 17 N C 1.044 176.559 175.510 0.009 0.000 1.236 17 N CA 1.418 54.490 53.050 0.037 0.000 0.882 17 N CB 0.918 39.433 38.487 0.046 0.000 1.066 17 N HN 0.917 nan 8.380 nan 0.000 0.465 18 G N 0.867 109.663 108.800 -0.007 0.000 2.184 18 G HA2 -0.261 3.681 3.960 -0.030 0.000 0.264 18 G HA3 -0.261 3.681 3.960 -0.030 0.000 0.264 18 G C -0.222 174.652 174.900 -0.044 0.000 0.975 18 G CA 0.219 45.306 45.100 -0.021 0.000 0.642 18 G HN 0.479 nan 8.290 nan 0.000 0.536 19 K N 0.938 121.300 120.400 -0.063 0.000 2.274 19 K HA 0.603 4.905 4.320 -0.030 0.000 0.262 19 K C 0.297 176.814 176.600 -0.138 0.000 0.961 19 K CA -0.438 55.806 56.287 -0.072 0.000 0.833 19 K CB 1.724 34.200 32.500 -0.041 0.000 1.102 19 K HN 0.178 nan 8.250 nan 0.000 0.436 20 S N 2.624 118.249 115.700 -0.125 0.000 2.573 20 S HA 0.170 4.622 4.470 -0.030 0.000 0.277 20 S C 0.040 174.556 174.600 -0.140 0.000 1.346 20 S CA 0.103 58.194 58.200 -0.183 0.000 1.034 20 S CB 0.184 63.310 63.200 -0.124 0.000 0.879 20 S HN 0.685 nan 8.310 nan 0.000 0.528 21 N N 0.742 119.292 118.700 -0.249 0.000 3.261 21 N HA 0.426 5.148 4.740 -0.030 0.000 0.248 21 N C -2.204 173.252 175.510 -0.090 0.000 1.498 21 N CA -0.514 52.493 53.050 -0.071 0.000 0.884 21 N CB 0.583 38.934 38.487 -0.227 0.000 1.428 21 N HN 0.494 nan 8.380 nan 0.000 0.517 22 F N 0.725 120.740 119.950 0.107 0.000 2.520 22 F HA 0.572 5.082 4.527 -0.027 0.000 0.322 22 F C -0.132 175.643 175.800 -0.041 0.000 1.103 22 F CA -0.747 57.299 58.000 0.077 0.000 0.926 22 F CB 1.653 40.599 39.000 -0.090 0.000 1.154 22 F HN 0.248 nan 8.300 nan 0.000 0.453 23 L N 4.608 125.704 121.223 -0.212 0.000 2.307 23 L HA 0.553 4.875 4.340 -0.030 0.000 0.284 23 L C -1.041 175.592 176.870 -0.395 0.000 1.023 23 L CA -0.269 54.162 54.840 -0.681 0.000 0.810 23 L CB 0.936 42.095 42.059 -1.500 0.000 1.231 23 L HN 0.506 nan 8.230 nan 0.000 0.423 24 N N 3.716 122.109 118.700 -0.512 0.000 2.269 24 N HA 0.410 5.132 4.740 -0.030 0.000 0.304 24 N C -1.674 173.620 175.510 -0.359 0.000 1.072 24 N CA -0.406 52.365 53.050 -0.465 0.000 0.802 24 N CB 2.168 40.083 38.487 -0.954 0.000 1.348 24 N HN 0.593 nan 8.380 nan 0.000 0.484 25 c N 3.376 121.933 118.600 -0.072 0.000 2.344 25 c HA 0.445 4.997 4.570 -0.030 0.000 0.326 25 c C -1.117 173.079 174.090 0.177 0.000 1.201 25 c CA -0.599 55.772 56.329 0.069 0.000 1.410 25 c CB -1.131 41.428 42.510 0.081 0.000 2.070 25 c HN 0.663 nan 8.230 nan 0.000 0.445 26 Y N 5.089 125.503 120.300 0.191 0.000 2.331 26 Y HA 0.658 5.190 4.550 -0.031 0.000 0.338 26 Y C -0.326 175.694 175.900 0.200 0.000 0.976 26 Y CA -0.541 57.703 58.100 0.240 0.000 1.137 26 Y CB 1.569 40.216 38.460 0.311 0.000 1.172 26 Y HN 0.536 nan 8.280 nan 0.000 0.478 27 V N 5.610 125.845 119.914 0.535 0.000 2.444 27 V HA 0.686 4.789 4.120 -0.030 0.000 0.294 27 V C -0.550 175.929 176.094 0.642 0.000 1.022 27 V CA -0.511 62.029 62.300 0.401 0.000 0.850 27 V CB 1.087 32.998 31.823 0.147 0.000 0.992 27 V HN 0.801 nan 8.190 nan 0.000 0.426 28 S N 2.275 118.299 115.700 0.540 0.000 2.671 28 S HA 0.825 5.277 4.470 -0.030 0.000 0.277 28 S C 0.589 175.399 174.600 0.350 0.000 1.165 28 S CA 0.056 58.534 58.200 0.464 0.000 0.822 28 S CB 1.693 65.037 63.200 0.239 0.000 1.150 28 S HN 2.278 nan 8.310 nan 0.000 0.479 29 G N 0.276 109.178 108.800 0.170 0.000 2.168 29 G HA2 -0.198 3.745 3.960 -0.030 0.000 0.257 29 G HA3 -0.198 3.745 3.960 -0.030 0.000 0.257 29 G C -0.192 174.814 174.900 0.176 0.000 0.997 29 G CA 0.690 45.860 45.100 0.116 0.000 0.708 29 G HN 1.665 nan 8.290 nan 0.000 0.520 30 F N -1.049 118.990 119.950 0.149 0.000 2.432 30 F HA 0.900 5.413 4.527 -0.023 0.000 0.329 30 F C -0.028 175.982 175.800 0.349 0.000 1.076 30 F CA -1.614 56.429 58.000 0.072 0.000 1.018 30 F CB 1.377 40.239 39.000 -0.231 0.000 1.201 30 F HN 0.228 nan 8.300 nan 0.000 0.489 31 H N 1.678 121.003 119.070 0.425 0.000 3.086 31 H HA 0.394 4.931 4.556 -0.031 0.000 0.353 31 H C -2.973 172.640 175.328 0.475 0.000 1.134 31 H CA -1.718 54.607 56.048 0.461 0.000 1.248 31 H CB 2.767 32.732 29.762 0.338 0.000 1.878 31 H HN 0.491 nan 8.280 nan 0.000 0.527 32 P HA 0.014 nan 4.420 nan 0.000 0.282 32 P C 0.366 177.613 177.300 -0.088 0.000 1.286 32 P CA -0.069 62.848 63.100 -0.304 0.000 0.777 32 P CB 0.725 32.314 31.700 -0.185 0.000 1.184 33 S N -2.496 112.871 115.700 -0.555 0.000 2.555 33 S HA -0.056 4.397 4.470 -0.030 0.000 0.230 33 S C 0.139 174.678 174.600 -0.102 0.000 0.978 33 S CA 0.142 57.973 58.200 -0.615 0.000 0.934 33 S CB -1.229 61.072 63.200 -1.497 0.000 0.766 33 S HN 0.362 nan 8.310 nan 0.000 0.533 34 D N 1.610 121.937 120.400 -0.123 0.000 2.472 34 D HA 0.492 5.115 4.640 -0.030 0.000 0.248 34 D C -0.408 175.852 176.300 -0.067 0.000 1.174 34 D CA 0.711 54.639 54.000 -0.121 0.000 0.883 34 D CB 0.286 40.980 40.800 -0.176 0.000 1.149 34 D HN 0.410 nan 8.370 nan 0.000 0.488 35 I N 0.715 121.225 120.570 -0.100 0.000 2.842 35 I HA 0.189 4.341 4.170 -0.030 0.000 0.296 35 I C -1.501 174.513 176.117 -0.172 0.000 1.538 35 I CA -0.690 60.520 61.300 -0.150 0.000 0.994 35 I CB 1.735 39.523 38.000 -0.353 0.000 1.372 35 I HN 0.234 nan 8.210 nan 0.000 0.478 36 E N 5.056 125.147 120.200 -0.183 0.000 2.210 36 E HA 0.658 4.990 4.350 -0.030 0.000 0.266 36 E C -1.595 174.857 176.600 -0.246 0.000 0.883 36 E CA -0.777 55.511 56.400 -0.186 0.000 0.761 36 E CB 2.977 32.596 29.700 -0.135 0.000 1.156 36 E HN 0.231 nan 8.360 nan 0.000 0.412 37 V N 3.815 123.535 119.914 -0.324 0.000 2.577 37 V HA 0.211 4.313 4.120 -0.030 0.000 0.303 37 V C -1.193 174.561 176.094 -0.567 0.000 1.042 37 V CA -0.865 61.154 62.300 -0.467 0.000 0.872 37 V CB 0.989 32.437 31.823 -0.625 0.000 0.998 37 V HN 0.128 nan 8.190 nan 0.000 0.423 38 D N 3.053 123.208 120.400 -0.408 0.000 2.756 38 D HA 0.522 5.144 4.640 -0.030 0.000 0.226 38 D C -0.887 175.354 176.300 -0.098 0.000 1.186 38 D CA -0.206 53.656 54.000 -0.231 0.000 0.845 38 D CB 2.124 42.869 40.800 -0.092 0.000 1.610 38 D HN -0.167 nan 8.370 nan 0.000 0.465 39 L N 1.633 122.924 121.223 0.113 0.000 2.325 39 L HA 0.441 4.763 4.340 -0.030 0.000 0.279 39 L C -0.224 176.690 176.870 0.073 0.000 1.054 39 L CA -0.379 54.527 54.840 0.110 0.000 0.804 39 L CB 0.707 42.862 42.059 0.160 0.000 1.200 39 L HN 0.152 nan 8.230 nan 0.000 0.436 40 L N 3.152 124.410 121.223 0.058 0.000 2.362 40 L HA 0.447 4.769 4.340 -0.030 0.000 0.275 40 L C 0.034 176.910 176.870 0.009 0.000 0.998 40 L CA -0.548 54.309 54.840 0.028 0.000 0.820 40 L CB 1.508 43.573 42.059 0.010 0.000 1.270 40 L HN 0.143 nan 8.230 nan 0.000 0.415 41 K N 3.659 124.025 120.400 -0.057 0.000 2.394 41 K HA 0.283 4.585 4.320 -0.030 0.000 0.260 41 K C -0.370 176.117 176.600 -0.188 0.000 0.967 41 K CA -0.490 55.644 56.287 -0.255 0.000 0.855 41 K CB 0.719 33.102 32.500 -0.195 0.000 1.101 41 K HN 0.637 nan 8.250 nan 0.000 0.433 42 N N 3.230 121.805 118.700 -0.210 0.000 2.716 42 N HA -0.219 4.503 4.740 -0.030 0.000 0.250 42 N C 0.506 175.979 175.510 -0.062 0.000 1.033 42 N CA 1.514 54.496 53.050 -0.113 0.000 0.727 42 N CB -1.372 37.054 38.487 -0.102 0.000 0.950 42 N HN 1.104 nan 8.380 nan 0.000 0.541 43 G N -0.792 107.978 108.800 -0.049 0.000 2.162 43 G HA2 -0.347 3.595 3.960 -0.030 0.000 0.260 43 G HA3 -0.347 3.595 3.960 -0.030 0.000 0.260 43 G C -0.217 174.669 174.900 -0.023 0.000 0.976 43 G CA 0.707 45.791 45.100 -0.027 0.000 0.655 43 G HN 0.720 nan 8.290 nan 0.000 0.533 44 E N 0.026 120.209 120.200 -0.027 0.000 2.187 44 E HA 0.534 4.866 4.350 -0.030 0.000 0.268 44 E C 0.609 177.207 176.600 -0.004 0.000 0.896 44 E CA -1.139 55.252 56.400 -0.015 0.000 0.766 44 E CB 0.784 30.475 29.700 -0.016 0.000 1.142 44 E HN 0.321 nan 8.360 nan 0.000 0.408 45 R N 5.736 126.239 120.500 0.004 0.000 2.538 45 R HA -0.005 4.349 4.340 0.024 0.000 0.282 45 R C 0.133 176.448 176.300 0.026 0.000 1.009 45 R CA 0.266 56.377 56.100 0.019 0.000 1.063 45 R CB 0.400 30.710 30.300 0.017 0.000 0.945 45 R HN 0.296 nan 8.270 nan 0.000 0.414 46 I N 4.157 124.753 120.570 0.044 0.000 2.416 46 I HA -0.021 4.131 4.170 -0.030 0.000 0.288 46 I C 1.423 177.553 176.117 0.021 0.000 1.051 46 I CA 0.211 61.532 61.300 0.035 0.000 1.375 46 I CB 1.516 39.540 38.000 0.041 0.000 1.407 46 I HN 0.816 nan 8.210 nan 0.000 0.516 47 E N 6.769 126.972 120.200 0.005 0.000 2.075 47 E HA -0.032 4.300 4.350 -0.030 0.000 0.190 47 E C 0.601 177.181 176.600 -0.034 0.000 0.969 47 E CA 0.521 56.917 56.400 -0.005 0.000 0.815 47 E CB 0.335 30.033 29.700 -0.003 0.000 0.776 47 E HN 0.414 nan 8.360 nan 0.000 0.457 48 K N 1.839 122.212 120.400 -0.044 0.000 2.142 48 K HA 0.262 4.564 4.320 -0.030 0.000 0.250 48 K C -0.732 175.788 176.600 -0.134 0.000 1.148 48 K CA -0.127 56.115 56.287 -0.073 0.000 1.040 48 K CB -0.052 32.418 32.500 -0.050 0.000 1.569 48 K HN -0.318 nan 8.250 nan 0.000 0.361 49 V N 2.879 122.670 119.914 -0.204 0.000 2.823 49 V HA 0.138 4.240 4.120 -0.030 0.000 0.312 49 V C -0.126 175.681 176.094 -0.478 0.000 1.072 49 V CA -1.061 61.000 62.300 -0.398 0.000 0.937 49 V CB 1.025 32.516 31.823 -0.553 0.000 1.013 49 V HN -0.206 nan 8.190 nan 0.000 0.430 50 E N 2.424 122.180 120.200 -0.741 0.000 2.244 50 E HA 0.476 4.808 4.350 -0.030 0.000 0.266 50 E C -0.884 175.216 176.600 -0.833 0.000 0.914 50 E CA -0.740 55.194 56.400 -0.778 0.000 0.794 50 E CB 1.230 30.368 29.700 -0.936 0.000 1.210 50 E HN 0.203 nan 8.360 nan 0.000 0.414 51 H N -2.747 116.045 119.070 -0.462 0.000 3.017 51 H HA 0.434 4.971 4.556 -0.031 0.000 0.346 51 H C -0.645 174.673 175.328 -0.017 0.000 1.286 51 H CA -0.924 54.998 56.048 -0.210 0.000 1.120 51 H CB 0.608 30.359 29.762 -0.019 0.000 1.860 51 H HN 0.363 nan 8.280 nan 0.000 0.542 52 S N 0.482 116.318 115.700 0.227 0.000 2.593 52 S HA 0.113 4.565 4.470 -0.030 0.000 0.269 52 S C -0.354 174.388 174.600 0.238 0.000 1.334 52 S CA -0.714 57.595 58.200 0.182 0.000 1.015 52 S CB 0.371 63.689 63.200 0.196 0.000 0.912 52 S HN 0.636 nan 8.310 nan 0.000 0.541 53 D N 1.423 121.903 120.400 0.133 0.000 2.417 53 D HA 0.103 4.725 4.640 -0.030 0.000 0.250 53 D C 0.373 176.739 176.300 0.111 0.000 1.166 53 D CA -0.087 53.989 54.000 0.125 0.000 0.881 53 D CB 0.296 41.139 40.800 0.070 0.000 1.164 53 D HN 0.546 nan 8.370 nan 0.000 0.467 54 L N 2.093 123.394 121.223 0.130 0.000 2.678 54 L HA -0.128 4.194 4.340 -0.030 0.000 0.285 54 L C -0.018 176.859 176.870 0.012 0.000 1.233 54 L CA 1.031 55.923 54.840 0.087 0.000 0.920 54 L CB -0.009 42.116 42.059 0.111 0.000 1.176 54 L HN 0.367 nan 8.230 nan 0.000 0.495 55 S N 4.171 119.751 115.700 -0.201 0.000 2.685 55 S HA 0.638 5.090 4.470 -0.030 0.000 0.282 55 S C -1.233 173.090 174.600 -0.462 0.000 1.159 55 S CA -0.545 57.464 58.200 -0.320 0.000 0.833 55 S CB 2.210 65.149 63.200 -0.434 0.000 1.151 55 S HN 0.481 nan 8.310 nan 0.000 0.485 56 F N 1.064 120.747 119.950 -0.444 0.000 2.539 56 F HA 0.747 5.265 4.527 -0.014 0.000 0.318 56 F C -0.922 174.795 175.800 -0.138 0.000 1.135 56 F CA -0.161 57.523 58.000 -0.526 0.000 0.915 56 F CB 1.689 40.257 39.000 -0.720 0.000 1.176 56 F HN 0.434 nan 8.300 nan 0.000 0.440 57 S N 5.953 121.213 115.700 -0.734 0.000 2.519 57 S HA 0.310 4.762 4.470 -0.030 0.000 0.309 57 S C 0.682 174.739 174.600 -0.905 0.000 1.100 57 S CA -0.889 56.923 58.200 -0.647 0.000 1.059 57 S CB 1.714 64.794 63.200 -0.200 0.000 1.008 57 S HN 0.791 nan 8.310 nan 0.000 0.478 58 K N 1.476 121.377 120.400 -0.832 0.000 2.107 58 K HA -0.148 4.155 4.320 -0.030 0.000 0.211 58 K C 0.057 176.485 176.600 -0.288 0.000 1.049 58 K CA 1.441 57.431 56.287 -0.494 0.000 0.927 58 K CB -0.081 32.277 32.500 -0.236 0.000 0.714 58 K HN 0.541 nan 8.250 nan 0.000 0.452 62 F N 2.405 122.192 119.950 -0.272 0.000 2.382 62 F HA 0.634 5.151 4.527 -0.017 0.000 0.331 62 F C -0.007 175.425 175.800 -0.613 0.000 1.121 62 F CA 0.126 57.782 58.000 -0.573 0.000 1.183 62 F CB 0.732 39.144 39.000 -0.980 0.000 1.207 62 F HN 0.597 nan 8.300 nan 0.000 0.555 63 Y N 0.105 120.373 120.300 -0.053 0.000 2.552 63 Y HA 0.802 5.332 4.550 -0.032 0.000 0.337 63 Y C -2.117 173.993 175.900 0.351 0.000 1.094 63 Y CA -1.743 56.501 58.100 0.240 0.000 1.028 63 Y CB 1.122 39.737 38.460 0.258 0.000 1.321 63 Y HN 0.449 nan 8.280 nan 0.000 0.456 64 L N 4.000 125.556 121.223 0.556 0.000 2.455 64 L HA 0.553 4.875 4.340 -0.030 0.000 0.264 64 L C -1.677 175.278 176.870 0.141 0.000 0.968 64 L CA -0.985 54.045 54.840 0.316 0.000 0.827 64 L CB 2.488 44.694 42.059 0.244 0.000 1.317 64 L HN 0.763 nan 8.230 nan 0.000 0.407 65 L N 3.125 124.347 121.223 -0.001 0.000 2.333 65 L HA 0.556 4.878 4.340 -0.030 0.000 0.280 65 L C -1.686 175.287 176.870 0.171 0.000 1.004 65 L CA -0.147 54.577 54.840 -0.193 0.000 0.820 65 L CB 1.340 43.125 42.059 -0.456 0.000 1.247 65 L HN 0.472 nan 8.230 nan 0.000 0.416 66 Y N 6.107 126.420 120.300 0.021 0.000 2.361 66 Y HA 0.659 5.190 4.550 -0.031 0.000 0.337 66 Y C -1.404 174.514 175.900 0.030 0.000 0.965 66 Y CA -0.543 57.561 58.100 0.006 0.000 1.091 66 Y CB 1.261 39.690 38.460 -0.051 0.000 1.182 66 Y HN 0.674 nan 8.280 nan 0.000 0.450 67 Y N 2.203 122.362 120.300 -0.234 0.000 2.670 67 Y HA 0.332 4.864 4.550 -0.030 0.000 0.334 67 Y C -1.591 174.200 175.900 -0.183 0.000 1.185 67 Y CA -1.518 56.475 58.100 -0.177 0.000 1.053 67 Y CB 0.834 39.231 38.460 -0.104 0.000 1.298 67 Y HN 0.014 nan 8.280 nan 0.000 0.459 68 T N 3.425 118.016 114.554 0.062 0.000 2.982 68 T HA 0.115 4.447 4.350 -0.030 0.000 0.321 68 T C -1.064 173.629 174.700 -0.011 0.000 1.229 68 T CA -0.138 61.943 62.100 -0.033 0.000 1.044 68 T CB 1.341 70.113 68.868 -0.160 0.000 1.184 68 T HN 0.162 nan 8.240 nan 0.000 0.477 69 E N 3.187 123.293 120.200 -0.158 0.000 2.338 69 E HA 0.598 4.931 4.350 -0.030 0.000 0.272 69 E C -0.767 175.763 176.600 -0.118 0.000 1.029 69 E CA -0.490 55.601 56.400 -0.516 0.000 0.872 69 E CB 0.480 29.799 29.700 -0.635 0.000 1.015 69 E HN 0.515 nan 8.360 nan 0.000 0.417 70 F N -0.088 119.621 119.950 -0.401 0.000 2.713 70 F HA 0.527 5.036 4.527 -0.030 0.000 0.311 70 F C -1.413 174.267 175.800 -0.200 0.000 1.141 70 F CA -0.988 56.858 58.000 -0.256 0.000 0.939 70 F CB 1.768 40.584 39.000 -0.305 0.000 1.325 70 F HN 0.107 nan 8.300 nan 0.000 0.453 71 T N 3.365 117.723 114.554 -0.326 0.000 2.892 71 T HA 0.398 4.730 4.350 -0.030 0.000 0.311 71 T C -2.762 171.802 174.700 -0.226 0.000 1.033 71 T CA -1.145 60.727 62.100 -0.380 0.000 0.991 71 T CB 1.184 69.958 68.868 -0.157 0.000 0.981 71 T HN 0.422 nan 8.240 nan 0.000 0.457 72 P HA 0.343 nan 4.420 nan 0.000 0.274 72 P C -0.206 177.178 177.300 0.140 0.000 1.237 72 P CA -0.250 62.916 63.100 0.110 0.000 0.793 72 P CB 0.806 32.634 31.700 0.213 0.000 0.977 73 T N -2.982 111.710 114.554 0.229 0.000 2.907 73 T HA 0.300 4.632 4.350 -0.030 0.000 0.290 73 T C 1.059 175.851 174.700 0.153 0.000 1.066 73 T CA -0.675 61.511 62.100 0.144 0.000 1.012 73 T CB 1.355 70.288 68.868 0.109 0.000 1.184 73 T HN 0.306 nan 8.240 nan 0.000 0.522 74 E N 0.305 120.563 120.200 0.097 0.000 2.130 74 E HA -0.143 4.189 4.350 -0.030 0.000 0.196 74 E C 1.580 178.228 176.600 0.081 0.000 0.998 74 E CA 1.331 57.778 56.400 0.077 0.000 0.806 74 E CB -0.054 29.675 29.700 0.048 0.000 0.738 74 E HN 0.577 nan 8.360 nan 0.000 0.459 75 K N 0.186 120.633 120.400 0.078 0.000 2.360 75 K HA 0.065 4.367 4.320 -0.030 0.000 0.196 75 K C -0.275 176.362 176.600 0.062 0.000 1.049 75 K CA -0.151 56.170 56.287 0.058 0.000 1.049 75 K CB 0.620 33.142 32.500 0.036 0.000 0.881 75 K HN 0.003 nan 8.250 nan 0.000 0.542 76 D N 2.662 123.123 120.400 0.102 0.000 2.389 76 D HA 0.044 4.666 4.640 -0.030 0.000 0.247 76 D C -0.305 176.025 176.300 0.050 0.000 1.128 76 D CA 0.568 54.590 54.000 0.036 0.000 0.884 76 D CB 0.881 41.735 40.800 0.090 0.000 1.194 76 D HN 0.059 nan 8.370 nan 0.000 0.441 77 E N 1.436 121.570 120.200 -0.110 0.000 2.171 77 E HA 0.343 4.676 4.350 -0.030 0.000 0.271 77 E C -0.844 175.662 176.600 -0.156 0.000 0.916 77 E CA -0.664 55.733 56.400 -0.004 0.000 0.774 77 E CB 1.377 31.077 29.700 -0.000 0.000 1.128 77 E HN 0.338 nan 8.360 nan 0.000 0.403 78 Y N 0.650 121.095 120.300 0.242 0.000 2.485 78 Y HA 0.703 5.235 4.550 -0.029 0.000 0.345 78 Y C 0.028 176.024 175.900 0.161 0.000 0.998 78 Y CA -0.796 57.406 58.100 0.169 0.000 1.059 78 Y CB 2.296 40.834 38.460 0.130 0.000 1.234 78 Y HN 0.587 nan 8.280 nan 0.000 0.461 79 A N 1.251 124.206 122.820 0.226 0.000 2.606 79 A HA 0.324 4.626 4.320 -0.030 0.000 0.293 79 A C -1.901 175.739 177.584 0.093 0.000 1.082 79 A CA -0.692 51.437 52.037 0.153 0.000 0.685 79 A CB 0.878 19.938 19.000 0.100 0.000 1.284 79 A HN 0.291 nan 8.150 nan 0.000 0.408 80 c N 1.804 120.445 118.600 0.069 0.000 2.322 80 c HA 0.490 5.043 4.570 -0.030 0.000 0.324 80 c C -0.044 174.041 174.090 -0.009 0.000 1.284 80 c CA -0.609 55.730 56.329 0.016 0.000 1.606 80 c CB 0.148 42.668 42.510 0.017 0.000 2.251 80 c HN -0.104 nan 8.230 nan 0.000 0.502 81 R N 4.699 125.169 120.500 -0.050 0.000 2.338 81 R HA 0.748 5.071 4.340 -0.030 0.000 0.317 81 R C -1.663 174.572 176.300 -0.109 0.000 0.968 81 R CA -0.308 55.756 56.100 -0.060 0.000 0.849 81 R CB 1.187 31.456 30.300 -0.051 0.000 1.128 81 R HN 0.640 nan 8.270 nan 0.000 0.448 82 V N 4.341 124.200 119.914 -0.093 0.000 2.588 82 V HA 0.340 4.442 4.120 -0.030 0.000 0.304 82 V C -0.693 175.348 176.094 -0.088 0.000 1.042 82 V CA -0.967 61.258 62.300 -0.126 0.000 0.877 82 V CB 1.798 33.542 31.823 -0.131 0.000 0.996 82 V HN 0.754 nan 8.190 nan 0.000 0.425 83 N N 2.665 121.306 118.700 -0.098 0.000 2.314 83 N HA 0.553 5.275 4.740 -0.030 0.000 0.304 83 N C -1.184 174.315 175.510 -0.019 0.000 1.073 83 N CA -0.381 52.636 53.050 -0.055 0.000 0.822 83 N CB 1.393 39.841 38.487 -0.064 0.000 1.280 83 N HN 0.891 nan 8.380 nan 0.000 0.489 84 H N 1.995 121.001 119.070 -0.107 0.000 3.068 84 H HA 0.147 4.686 4.556 -0.029 0.000 0.342 84 H C -0.117 175.185 175.328 -0.043 0.000 1.284 84 H CA -0.493 55.497 56.048 -0.097 0.000 1.181 84 H CB 1.513 31.205 29.762 -0.117 0.000 1.898 84 H HN 0.292 nan 8.280 nan 0.000 0.540 85 V N 3.116 122.771 119.914 -0.432 0.000 2.568 85 V HA -0.211 3.891 4.120 -0.030 0.000 0.253 85 V C 2.118 178.205 176.094 -0.011 0.000 1.072 85 V CA 3.079 65.260 62.300 -0.199 0.000 1.084 85 V CB -0.599 31.080 31.823 -0.240 0.000 0.676 85 V HN 0.900 nan 8.190 nan 0.000 0.469 86 T N -1.937 112.716 114.554 0.164 0.000 3.113 86 T HA 0.119 4.451 4.350 -0.030 0.000 0.263 86 T C 0.610 175.385 174.700 0.126 0.000 1.143 86 T CA 0.287 62.504 62.100 0.195 0.000 1.090 86 T CB -0.465 68.585 68.868 0.304 0.000 0.922 86 T HN 0.380 nan 8.240 nan 0.000 0.521 87 L N 2.308 123.595 121.223 0.107 0.000 2.307 87 L HA 0.371 4.693 4.340 -0.030 0.000 0.282 87 L C 1.700 178.589 176.870 0.032 0.000 1.051 87 L CA -0.703 54.173 54.840 0.060 0.000 0.804 87 L CB 1.580 43.669 42.059 0.050 0.000 1.197 87 L HN 0.177 nan 8.230 nan 0.000 0.431 88 S N 1.529 117.244 115.700 0.025 0.000 2.399 88 S HA -0.112 4.340 4.470 -0.030 0.000 0.231 88 S C 0.444 175.048 174.600 0.006 0.000 1.022 88 S CA 0.465 58.674 58.200 0.014 0.000 0.983 88 S CB -0.245 62.964 63.200 0.014 0.000 0.803 88 S HN 0.764 nan 8.310 nan 0.000 0.480 89 Q N -0.470 119.333 119.800 0.006 0.000 2.534 89 Q HA 0.582 4.904 4.340 -0.030 0.000 0.290 89 Q C -3.542 172.456 176.000 -0.003 0.000 0.991 89 Q CA -2.601 53.201 55.803 -0.001 0.000 0.783 89 Q CB 0.572 29.309 28.738 -0.002 0.000 1.470 89 Q HN -0.072 nan 8.270 nan 0.000 0.406 90 P HA 0.012 nan 4.420 nan 0.000 0.265 90 P C -1.209 176.084 177.300 -0.012 0.000 1.187 90 P CA 0.101 63.190 63.100 -0.019 0.000 0.766 90 P CB 0.431 32.113 31.700 -0.029 0.000 0.820 91 K N 3.237 123.629 120.400 -0.014 0.000 2.185 91 K HA 0.471 4.773 4.320 -0.030 0.000 0.269 91 K C -0.780 175.817 176.600 -0.005 0.000 0.987 91 K CA -0.508 55.777 56.287 -0.003 0.000 0.865 91 K CB 0.399 32.899 32.500 0.000 0.000 1.090 91 K HN 0.364 nan 8.250 nan 0.000 0.450 92 I N 4.935 125.509 120.570 0.007 0.000 2.355 92 I HA 0.214 4.367 4.170 -0.030 0.000 0.288 92 I C -0.843 175.295 176.117 0.034 0.000 0.999 92 I CA -1.119 60.191 61.300 0.016 0.000 1.163 92 I CB 1.794 39.803 38.000 0.016 0.000 1.316 92 I HN 0.262 nan 8.210 nan 0.000 0.454 93 V N 7.019 126.962 119.914 0.047 0.000 2.328 93 V HA 0.280 4.383 4.120 -0.030 0.000 0.278 93 V C 0.301 176.461 176.094 0.109 0.000 1.021 93 V CA -0.892 61.452 62.300 0.074 0.000 0.838 93 V CB 1.081 32.952 31.823 0.080 0.000 0.999 93 V HN 0.632 nan 8.190 nan 0.000 0.447 94 K N 3.245 123.715 120.400 0.116 0.000 2.237 94 K HA 0.149 4.451 4.320 -0.030 0.000 0.270 94 K C -0.425 176.319 176.600 0.240 0.000 1.015 94 K CA -0.492 55.891 56.287 0.159 0.000 0.949 94 K CB 1.047 33.613 32.500 0.109 0.000 0.976 94 K HN 0.681 nan 8.250 nan 0.000 0.472 95 W N 4.534 125.893 121.300 0.099 0.000 2.529 95 W HA -0.001 4.641 4.660 -0.030 0.000 0.319 95 W C -0.359 176.229 176.519 0.116 0.000 1.362 95 W CA -0.354 57.055 57.345 0.107 0.000 1.348 95 W CB 0.062 29.588 29.460 0.110 0.000 1.403 95 W HN 0.417 nan 8.180 nan 0.000 0.519 96 D N 6.712 127.020 120.400 -0.152 0.000 2.380 96 D HA 0.174 4.796 4.640 -0.030 0.000 0.230 96 D C 0.459 176.400 176.300 -0.598 0.000 1.154 96 D CA -0.136 53.692 54.000 -0.286 0.000 0.859 96 D CB 0.470 41.221 40.800 -0.080 0.000 1.045 96 D HN 0.426 nan 8.370 nan 0.000 0.495 97 R N 0.000 120.012 120.500 -0.814 0.000 2.786 97 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 97 R CA 0.000 55.638 56.100 -0.770 0.000 0.921 97 R CB 0.000 29.900 30.300 -0.667 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535