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_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE 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 0.000 176.358 176.300 0.097 0.000 1.140 0 M CA 0.000 55.373 55.300 0.121 0.000 0.988 0 M CB 0.000 32.664 32.600 0.108 0.000 1.302 1 I N 1.280 121.892 120.570 0.070 0.000 2.730 1 I HA 0.579 4.758 4.170 0.014 0.000 0.298 1 I C -1.501 174.683 176.117 0.111 0.000 1.089 1 I CA -0.314 60.987 61.300 0.002 0.000 1.041 1 I CB 2.471 40.392 38.000 -0.131 0.000 1.235 1 I HN 0.901 nan 8.210 nan 0.000 0.423 2 Q N 6.623 126.501 119.800 0.130 0.000 2.353 2 Q HA 0.616 4.965 4.340 0.014 0.000 0.268 2 Q C -1.373 174.737 176.000 0.182 0.000 1.045 2 Q CA -1.089 54.846 55.803 0.220 0.000 0.811 2 Q CB 2.547 31.386 28.738 0.169 0.000 1.305 2 Q HN 0.417 nan 8.270 nan 0.000 0.447 3 R N 1.350 122.003 120.500 0.256 0.000 2.533 3 R HA 0.387 4.735 4.340 0.014 0.000 0.288 3 R C -1.060 175.325 176.300 0.142 0.000 1.039 3 R CA -0.579 55.621 56.100 0.167 0.000 0.909 3 R CB 2.128 32.515 30.300 0.145 0.000 1.195 3 R HN 0.577 nan 8.270 nan 0.000 0.438 4 T N 5.220 119.819 114.554 0.075 0.000 2.851 4 T HA 0.230 4.588 4.350 0.014 0.000 0.298 4 T C -2.026 172.650 174.700 -0.041 0.000 0.977 4 T CA -1.044 61.065 62.100 0.014 0.000 1.126 4 T CB 0.791 69.680 68.868 0.035 0.000 0.916 4 T HN 0.283 nan 8.240 nan 0.000 0.529 5 P HA 0.155 nan 4.420 nan 0.000 0.268 5 P C -0.510 176.761 177.300 -0.048 0.000 1.205 5 P CA -0.401 62.633 63.100 -0.111 0.000 0.771 5 P CB 0.721 32.236 31.700 -0.309 0.000 0.858 6 K N 3.221 123.618 120.400 -0.004 0.000 2.156 6 K HA 0.513 4.841 4.320 0.014 0.000 0.271 6 K C -0.876 175.759 176.600 0.058 0.000 0.995 6 K CA -0.708 55.602 56.287 0.038 0.000 0.890 6 K CB 0.438 32.983 32.500 0.075 0.000 1.073 6 K HN 0.392 nan 8.250 nan 0.000 0.454 7 I N 3.483 124.098 120.570 0.074 0.000 2.466 7 I HA 0.239 4.418 4.170 0.014 0.000 0.289 7 I C -0.781 175.431 176.117 0.158 0.000 1.026 7 I CA -0.704 60.651 61.300 0.092 0.000 1.078 7 I CB 2.171 40.194 38.000 0.038 0.000 1.249 7 I HN 0.582 nan 8.210 nan 0.000 0.429 8 Q N 4.890 124.833 119.800 0.239 0.000 2.356 8 Q HA 0.720 5.069 4.340 0.014 0.000 0.270 8 Q C -1.444 174.742 176.000 0.311 0.000 1.058 8 Q CA -0.894 55.094 55.803 0.308 0.000 0.802 8 Q CB 3.622 32.597 28.738 0.396 0.000 1.303 8 Q HN 0.393 nan 8.270 nan 0.000 0.444 9 V N 3.182 123.279 119.914 0.304 0.000 2.531 9 V HA 0.624 4.752 4.120 0.014 0.000 0.301 9 V C -1.283 175.009 176.094 0.332 0.000 1.034 9 V CA -0.758 61.647 62.300 0.175 0.000 0.865 9 V CB 0.705 32.633 31.823 0.176 0.000 0.995 9 V HN 0.755 nan 8.190 nan 0.000 0.424 10 Y N 1.587 121.925 120.300 0.063 0.000 2.592 10 Y HA 0.755 5.311 4.550 0.010 0.000 0.334 10 Y C -0.169 175.654 175.900 -0.128 0.000 1.136 10 Y CA -1.170 56.999 58.100 0.115 0.000 1.042 10 Y CB 0.991 39.524 38.460 0.121 0.000 1.325 10 Y HN 0.560 nan 8.280 nan 0.000 0.457 11 S N 1.483 117.251 115.700 0.113 0.000 2.632 11 S HA 0.365 4.843 4.470 0.014 0.000 0.271 11 S C 0.882 175.539 174.600 0.095 0.000 1.260 11 S CA -0.494 57.694 58.200 -0.019 0.000 1.010 11 S CB 1.958 65.259 63.200 0.168 0.000 0.965 11 S HN 1.004 nan 8.310 nan 0.000 0.534 12 R N -0.113 120.350 120.500 -0.060 0.000 2.092 12 R HA 0.088 4.437 4.340 0.014 0.000 0.231 12 R C -0.695 175.316 176.300 -0.482 0.000 1.119 12 R CA 0.985 56.874 56.100 -0.353 0.000 0.970 12 R CB -0.055 29.845 30.300 -0.667 0.000 0.864 12 R HN 0.636 nan 8.270 nan 0.000 0.440 13 F N -0.088 119.959 119.950 0.161 0.000 2.577 13 F HA 0.458 4.989 4.527 0.007 0.000 0.318 13 F C -2.086 173.805 175.800 0.151 0.000 1.065 13 F CA -3.433 54.644 58.000 0.128 0.000 0.929 13 F CB 1.008 40.072 39.000 0.106 0.000 1.237 13 F HN -0.160 nan 8.300 nan 0.000 0.468 14 P HA 0.070 nan 4.420 nan 0.000 0.261 14 P C -0.908 176.535 177.300 0.238 0.000 1.165 14 P CA 0.100 63.343 63.100 0.239 0.000 0.759 14 P CB 0.222 32.021 31.700 0.165 0.000 0.772 15 A N 3.064 126.042 122.820 0.263 0.000 2.366 15 A HA 0.343 4.671 4.320 0.014 0.000 0.272 15 A C 0.129 177.800 177.584 0.145 0.000 1.135 15 A CA -0.097 52.103 52.037 0.273 0.000 0.804 15 A CB -0.042 19.254 19.000 0.492 0.000 1.064 15 A HN 0.578 nan 8.150 nan 0.000 0.499 16 E N 2.639 122.888 120.200 0.081 0.000 2.263 16 E HA 0.202 4.560 4.350 0.014 0.000 0.268 16 E C -0.998 175.602 176.600 -0.000 0.000 0.884 16 E CA -0.848 55.573 56.400 0.035 0.000 0.766 16 E CB 0.829 30.538 29.700 0.016 0.000 1.196 16 E HN 0.743 nan 8.360 nan 0.000 0.416 17 N N 2.263 120.971 118.700 0.013 0.000 2.412 17 N HA 0.085 4.834 4.740 0.014 0.000 0.258 17 N C 0.854 176.349 175.510 -0.025 0.000 1.236 17 N CA 1.614 54.665 53.050 0.002 0.000 0.882 17 N CB 1.138 39.642 38.487 0.028 0.000 1.066 17 N HN 0.910 nan 8.380 nan 0.000 0.465 18 G N 1.283 110.052 108.800 -0.052 0.000 2.217 18 G HA2 -0.292 3.677 3.960 0.014 0.000 0.246 18 G HA3 -0.292 3.677 3.960 0.014 0.000 0.246 18 G C 0.228 175.078 174.900 -0.084 0.000 0.990 18 G CA 0.361 45.427 45.100 -0.057 0.000 0.627 18 G HN 0.639 nan 8.290 nan 0.000 0.522 19 K N 1.700 122.038 120.400 -0.104 0.000 2.213 19 K HA 0.583 4.912 4.320 0.014 0.000 0.270 19 K C 1.014 177.509 176.600 -0.175 0.000 1.002 19 K CA 0.138 56.360 56.287 -0.108 0.000 0.868 19 K CB 0.824 33.280 32.500 -0.073 0.000 1.093 19 K HN 0.408 nan 8.250 nan 0.000 0.454 20 S N 3.345 118.943 115.700 -0.169 0.000 2.573 20 S HA 0.172 4.651 4.470 0.014 0.000 0.277 20 S C 0.044 174.521 174.600 -0.205 0.000 1.346 20 S CA -0.466 57.595 58.200 -0.233 0.000 1.034 20 S CB 0.711 63.793 63.200 -0.196 0.000 0.879 20 S HN 0.829 nan 8.310 nan 0.000 0.528 21 N N -0.470 118.056 118.700 -0.291 0.000 3.378 21 N HA 0.508 5.257 4.740 0.014 0.000 0.294 21 N C -2.201 173.194 175.510 -0.191 0.000 1.544 21 N CA -0.696 52.313 53.050 -0.067 0.000 0.872 21 N CB 0.885 39.346 38.487 -0.043 0.000 1.670 21 N HN 0.590 nan 8.380 nan 0.000 0.551 22 F N 0.673 120.743 119.950 0.200 0.000 2.565 22 F HA 0.571 5.107 4.527 0.015 0.000 0.313 22 F C -0.228 175.474 175.800 -0.163 0.000 1.091 22 F CA -0.730 57.300 58.000 0.052 0.000 0.915 22 F CB 1.697 40.593 39.000 -0.174 0.000 1.208 22 F HN 0.218 nan 8.300 nan 0.000 0.453 23 L N 3.924 124.930 121.223 -0.361 0.000 2.329 23 L HA 0.559 4.908 4.340 0.014 0.000 0.279 23 L C -0.933 175.641 176.870 -0.493 0.000 1.014 23 L CA -0.347 53.986 54.840 -0.845 0.000 0.814 23 L CB 1.141 42.239 42.059 -1.601 0.000 1.257 23 L HN 0.517 nan 8.230 nan 0.000 0.424 24 N N 3.284 121.638 118.700 -0.577 0.000 2.314 24 N HA 0.385 5.134 4.740 0.014 0.000 0.304 24 N C -1.596 173.647 175.510 -0.445 0.000 1.073 24 N CA -0.394 52.342 53.050 -0.523 0.000 0.822 24 N CB 2.118 40.036 38.487 -0.948 0.000 1.280 24 N HN 0.546 nan 8.380 nan 0.000 0.489 25 c N 3.333 121.847 118.600 -0.144 0.000 2.316 25 c HA 0.419 4.998 4.570 0.014 0.000 0.324 25 c C -0.898 173.273 174.090 0.136 0.000 1.226 25 c CA -0.670 55.663 56.329 0.006 0.000 1.450 25 c CB -1.211 41.356 42.510 0.094 0.000 2.123 25 c HN 0.717 nan 8.230 nan 0.000 0.454 26 Y N 5.351 125.699 120.300 0.080 0.000 2.342 26 Y HA 0.645 5.204 4.550 0.014 0.000 0.338 26 Y C -0.540 175.463 175.900 0.172 0.000 0.965 26 Y CA -0.360 57.855 58.100 0.193 0.000 1.159 26 Y CB 1.214 39.879 38.460 0.341 0.000 1.157 26 Y HN 0.493 nan 8.280 nan 0.000 0.486 27 V N 6.323 126.110 119.914 -0.212 0.000 2.378 27 V HA 0.476 4.605 4.120 0.014 0.000 0.288 27 V C -0.655 175.375 176.094 -0.107 0.000 1.016 27 V CA -0.552 61.677 62.300 -0.118 0.000 0.840 27 V CB 1.118 32.820 31.823 -0.202 0.000 0.994 27 V HN 0.827 nan 8.190 nan 0.000 0.431 28 S N 2.376 118.047 115.700 -0.048 0.000 2.566 28 S HA 0.794 5.273 4.470 0.014 0.000 0.298 28 S C 0.579 174.984 174.600 -0.326 0.000 1.083 28 S CA -0.131 57.919 58.200 -0.250 0.000 0.978 28 S CB 1.815 65.078 63.200 0.104 0.000 1.073 28 S HN 2.147 nan 8.310 nan 0.000 0.491 29 G N 1.314 109.528 108.800 -0.977 0.000 2.295 29 G HA2 -0.177 3.791 3.960 0.014 0.000 0.287 29 G HA3 -0.177 3.791 3.960 0.014 0.000 0.287 29 G C -0.371 174.429 174.900 -0.166 0.000 1.055 29 G CA 0.454 45.216 45.100 -0.563 0.000 0.922 29 G HN 1.482 nan 8.290 nan 0.000 0.503 30 F N -0.901 118.926 119.950 -0.204 0.000 2.507 30 F HA 0.913 5.448 4.527 0.014 0.000 0.327 30 F C -0.018 175.923 175.800 0.235 0.000 1.068 30 F CA -2.062 55.875 58.000 -0.104 0.000 0.965 30 F CB 1.707 40.482 39.000 -0.375 0.000 1.192 30 F HN 0.255 nan 8.300 nan 0.000 0.476 31 H N 1.880 121.154 119.070 0.341 0.000 3.129 31 H HA 0.329 4.894 4.556 0.014 0.000 0.342 31 H C -3.150 172.449 175.328 0.452 0.000 1.092 31 H CA -1.591 54.712 56.048 0.426 0.000 1.310 31 H CB 3.101 33.076 29.762 0.355 0.000 1.932 31 H HN 0.518 nan 8.280 nan 0.000 0.507 32 P HA 0.035 nan 4.420 nan 0.000 0.286 32 P C 0.601 177.899 177.300 -0.004 0.000 1.293 32 P CA -0.120 62.909 63.100 -0.119 0.000 0.770 32 P CB 0.864 32.523 31.700 -0.069 0.000 1.206 33 S N -2.438 112.990 115.700 -0.453 0.000 2.522 33 S HA -0.033 4.445 4.470 0.014 0.000 0.227 33 S C 0.164 174.712 174.600 -0.087 0.000 0.986 33 S CA 0.077 57.943 58.200 -0.558 0.000 0.929 33 S CB -1.157 61.168 63.200 -1.459 0.000 0.769 33 S HN 0.366 nan 8.310 nan 0.000 0.529 34 D N 1.540 121.873 120.400 -0.112 0.000 2.531 34 D HA 0.481 5.130 4.640 0.014 0.000 0.239 34 D C -0.419 175.851 176.300 -0.050 0.000 1.144 34 D CA 0.750 54.686 54.000 -0.106 0.000 0.869 34 D CB 0.340 41.053 40.800 -0.145 0.000 1.160 34 D HN 0.381 nan 8.370 nan 0.000 0.484 35 I N 0.639 121.156 120.570 -0.088 0.000 2.947 35 I HA 0.191 4.369 4.170 0.014 0.000 0.301 35 I C -1.423 174.597 176.117 -0.161 0.000 1.453 35 I CA -0.707 60.519 61.300 -0.124 0.000 0.984 35 I CB 1.827 39.655 38.000 -0.288 0.000 1.333 35 I HN 0.233 nan 8.210 nan 0.000 0.475 36 E N 4.636 124.734 120.200 -0.169 0.000 2.199 36 E HA 0.657 5.015 4.350 0.014 0.000 0.265 36 E C -1.607 174.862 176.600 -0.218 0.000 0.882 36 E CA -0.689 55.604 56.400 -0.178 0.000 0.759 36 E CB 2.828 32.449 29.700 -0.132 0.000 1.148 36 E HN 0.225 nan 8.360 nan 0.000 0.412 37 V N 3.408 123.152 119.914 -0.284 0.000 2.612 37 V HA 0.374 4.502 4.120 0.014 0.000 0.301 37 V C -0.979 174.866 176.094 -0.415 0.000 1.059 37 V CA -0.829 61.273 62.300 -0.331 0.000 0.886 37 V CB 1.957 33.541 31.823 -0.399 0.000 1.007 37 V HN 0.700 nan 8.190 nan 0.000 0.426 38 D N 4.263 124.525 120.400 -0.231 0.000 2.857 38 D HA 0.531 5.180 4.640 0.014 0.000 0.227 38 D C -1.014 175.303 176.300 0.028 0.000 1.192 38 D CA -0.406 53.520 54.000 -0.123 0.000 0.857 38 D CB 3.234 43.988 40.800 -0.077 0.000 1.645 38 D HN 0.290 nan 8.370 nan 0.000 0.482 39 L N 1.915 123.237 121.223 0.165 0.000 2.307 39 L HA 0.522 4.870 4.340 0.014 0.000 0.282 39 L C -0.438 176.480 176.870 0.081 0.000 1.051 39 L CA -0.535 54.372 54.840 0.112 0.000 0.804 39 L CB 1.087 43.194 42.059 0.080 0.000 1.197 39 L HN 0.139 nan 8.230 nan 0.000 0.431 40 L N 3.747 125.011 121.223 0.068 0.000 2.386 40 L HA 0.538 4.886 4.340 0.014 0.000 0.271 40 L C -0.536 176.360 176.870 0.043 0.000 0.993 40 L CA -0.721 54.148 54.840 0.049 0.000 0.819 40 L CB 2.282 44.355 42.059 0.023 0.000 1.294 40 L HN 0.497 nan 8.230 nan 0.000 0.414 41 K N 3.332 123.726 120.400 -0.010 0.000 2.425 41 K HA 0.281 4.610 4.320 0.014 0.000 0.259 41 K C -0.464 176.045 176.600 -0.152 0.000 0.978 41 K CA -0.478 55.690 56.287 -0.198 0.000 0.883 41 K CB 0.647 33.085 32.500 -0.102 0.000 1.110 41 K HN 0.642 nan 8.250 nan 0.000 0.436 42 N N 3.429 122.019 118.700 -0.183 0.000 2.699 42 N HA -0.224 4.524 4.740 0.014 0.000 0.256 42 N C 0.537 176.017 175.510 -0.050 0.000 0.993 42 N CA 1.502 54.494 53.050 -0.098 0.000 0.759 42 N CB -1.166 37.267 38.487 -0.089 0.000 0.906 42 N HN 1.119 nan 8.380 nan 0.000 0.541 43 G N -0.766 108.013 108.800 -0.036 0.000 2.179 43 G HA2 -0.350 3.618 3.960 0.014 0.000 0.260 43 G HA3 -0.350 3.618 3.960 0.014 0.000 0.260 43 G C -0.166 174.728 174.900 -0.011 0.000 0.977 43 G CA 0.730 45.819 45.100 -0.017 0.000 0.641 43 G HN 0.687 nan 8.290 nan 0.000 0.533 44 E N 0.355 120.549 120.200 -0.010 0.000 2.171 44 E HA 0.577 4.936 4.350 0.014 0.000 0.271 44 E C 0.477 177.089 176.600 0.020 0.000 0.916 44 E CA -1.085 55.317 56.400 0.003 0.000 0.774 44 E CB 0.733 30.435 29.700 0.003 0.000 1.128 44 E HN 0.310 nan 8.360 nan 0.000 0.403 45 R N 3.271 123.785 120.500 0.023 0.000 2.504 45 R HA 0.060 4.408 4.340 0.014 0.000 0.291 45 R C -0.278 176.058 176.300 0.060 0.000 0.974 45 R CA 0.635 56.759 56.100 0.040 0.000 1.077 45 R CB 0.126 30.444 30.300 0.030 0.000 0.926 45 R HN 0.453 nan 8.270 nan 0.000 0.407 46 I N 3.249 123.869 120.570 0.083 0.000 2.307 46 I HA 0.157 4.336 4.170 0.014 0.000 0.289 46 I C -0.044 176.130 176.117 0.093 0.000 1.021 46 I CA 0.086 61.442 61.300 0.093 0.000 1.224 46 I CB 1.145 39.212 38.000 0.111 0.000 1.376 46 I HN 0.493 nan 8.210 nan 0.000 0.470 47 E N 6.747 126.995 120.200 0.080 0.000 2.675 47 E HA 0.271 4.629 4.350 0.014 0.000 0.236 47 E C -0.792 175.845 176.600 0.062 0.000 1.059 47 E CA -0.559 55.889 56.400 0.080 0.000 0.775 47 E CB 1.599 31.349 29.700 0.084 0.000 1.356 47 E HN 0.367 nan 8.360 nan 0.000 0.403 48 K N 2.368 122.802 120.400 0.056 0.000 2.616 48 K HA 0.207 4.536 4.320 0.014 0.000 0.241 48 K C -0.197 176.448 176.600 0.074 0.000 0.961 48 K CA -0.601 55.719 56.287 0.055 0.000 0.942 48 K CB 0.984 33.510 32.500 0.042 0.000 1.153 48 K HN 0.249 nan 8.250 nan 0.000 0.452 49 V N 2.651 122.612 119.914 0.078 0.000 5.325 49 V HA -0.275 3.853 4.120 0.014 0.000 0.291 49 V C 0.507 176.665 176.094 0.106 0.000 0.541 49 V CA 1.563 63.926 62.300 0.105 0.000 0.687 49 V CB -2.282 29.627 31.823 0.145 0.000 0.491 49 V HN 0.935 nan 8.190 nan 0.000 1.145 50 E N 1.153 121.378 120.200 0.042 0.000 2.390 50 E HA 0.408 4.766 4.350 0.014 0.000 0.261 50 E C -0.263 176.278 176.600 -0.099 0.000 1.076 50 E CA -0.217 56.132 56.400 -0.086 0.000 0.905 50 E CB 1.649 31.314 29.700 -0.059 0.000 0.984 50 E HN 0.754 nan 8.360 nan 0.000 0.427 51 H N 0.085 118.831 119.070 -0.540 0.000 2.996 51 H HA 0.371 4.935 4.556 0.013 0.000 0.368 51 H C -1.503 173.581 175.328 -0.408 0.000 1.185 51 H CA -0.220 55.542 56.048 -0.477 0.000 1.160 51 H CB 1.687 31.065 29.762 -0.639 0.000 1.820 51 H HN 0.623 nan 8.280 nan 0.000 0.547 52 S N 3.188 118.467 115.700 -0.700 0.000 2.536 52 S HA 0.566 5.044 4.470 0.014 0.000 0.298 52 S C -1.248 173.026 174.600 -0.543 0.000 1.083 52 S CA -0.909 57.080 58.200 -0.351 0.000 0.995 52 S CB 2.212 65.351 63.200 -0.100 0.000 1.058 52 S HN 0.618 nan 8.310 nan 0.000 0.488 53 D N 0.812 121.121 120.400 -0.152 0.000 2.855 53 D HA 0.505 5.154 4.640 0.014 0.000 0.241 53 D C -1.737 174.616 176.300 0.087 0.000 1.277 53 D CA -0.355 53.639 54.000 -0.010 0.000 0.918 53 D CB 1.660 42.541 40.800 0.136 0.000 1.462 53 D HN 0.530 nan 8.370 nan 0.000 0.559 54 L N 2.617 123.901 121.223 0.102 0.000 2.329 54 L HA 0.753 5.101 4.340 0.014 0.000 0.279 54 L C -0.946 176.042 176.870 0.197 0.000 1.014 54 L CA -0.169 54.772 54.840 0.168 0.000 0.814 54 L CB 1.861 44.016 42.059 0.160 0.000 1.257 54 L HN 0.287 nan 8.230 nan 0.000 0.424 55 S N 3.818 119.659 115.700 0.236 0.000 2.536 55 S HA 0.622 5.100 4.470 0.014 0.000 0.287 55 S C -1.346 173.377 174.600 0.206 0.000 1.101 55 S CA -0.492 57.827 58.200 0.199 0.000 0.950 55 S CB 0.805 64.084 63.200 0.131 0.000 1.056 55 S HN 0.451 nan 8.310 nan 0.000 0.481 56 F N 4.014 123.922 119.950 -0.071 0.000 2.411 56 F HA 0.651 5.187 4.527 0.014 0.000 0.352 56 F C 0.162 175.847 175.800 -0.192 0.000 1.123 56 F CA -0.327 57.452 58.000 -0.369 0.000 1.044 56 F CB 1.497 40.179 39.000 -0.530 0.000 1.135 56 F HN 0.525 nan 8.300 nan 0.000 0.461 57 S N 5.116 120.334 115.700 -0.804 0.000 2.654 57 S HA 0.231 4.710 4.470 0.014 0.000 0.283 57 S C 1.217 175.436 174.600 -0.636 0.000 1.180 57 S CA -0.722 57.169 58.200 -0.515 0.000 1.021 57 S CB 1.328 64.367 63.200 -0.268 0.000 1.018 57 S HN 0.890 nan 8.310 nan 0.000 0.532 58 K N 1.040 121.267 120.400 -0.288 0.000 2.281 58 K HA -0.152 4.177 4.320 0.014 0.000 0.203 58 K C 0.566 177.179 176.600 0.021 0.000 1.046 58 K CA 1.879 58.092 56.287 -0.123 0.000 0.938 58 K CB -0.524 31.945 32.500 -0.052 0.000 0.737 58 K HN 0.818 nan 8.250 nan 0.000 0.458 59 D N -1.409 118.972 120.400 -0.031 0.000 2.323 59 D HA -0.133 4.516 4.640 0.014 0.000 0.239 59 D C -0.415 175.978 176.300 0.154 0.000 1.129 59 D CA -0.119 53.917 54.000 0.060 0.000 0.865 59 D CB -0.549 40.269 40.800 0.028 0.000 0.913 59 D HN 0.216 nan 8.370 nan 0.000 0.517 60 W N 0.488 121.572 121.300 -0.360 0.000 4.141 60 W HA -0.233 4.435 4.660 0.014 0.000 0.336 60 W C -0.021 176.403 176.519 -0.157 0.000 1.258 60 W CA 0.410 57.599 57.345 -0.259 0.000 0.747 60 W CB -2.804 26.627 29.460 -0.048 0.000 2.338 60 W HN 0.331 nan 8.180 nan 0.000 1.410 61 S N -1.706 113.885 115.700 -0.182 0.000 2.627 61 S HA 0.883 5.362 4.470 0.014 0.000 0.283 61 S C -0.676 173.707 174.600 -0.362 0.000 1.127 61 S CA -1.184 56.977 58.200 -0.066 0.000 0.863 61 S CB 2.155 65.334 63.200 -0.035 0.000 1.121 61 S HN -0.036 nan 8.310 nan 0.000 0.479 62 F N 0.710 120.418 119.950 -0.404 0.000 2.397 62 F HA 0.632 5.167 4.527 0.014 0.000 0.331 62 F C -0.570 174.713 175.800 -0.862 0.000 1.090 62 F CA -0.462 57.185 58.000 -0.589 0.000 1.065 62 F CB 1.083 39.472 39.000 -1.018 0.000 1.184 62 F HN 0.534 nan 8.300 nan 0.000 0.499 63 Y N 2.462 122.670 120.300 -0.153 0.000 2.425 63 Y HA 0.629 5.186 4.550 0.013 0.000 0.344 63 Y C -1.018 174.893 175.900 0.018 0.000 0.969 63 Y CA -1.132 56.926 58.100 -0.070 0.000 1.052 63 Y CB 1.986 40.418 38.460 -0.047 0.000 1.215 63 Y HN 0.394 nan 8.280 nan 0.000 0.451 64 L N 4.676 125.938 121.223 0.065 0.000 2.409 64 L HA 0.678 5.026 4.340 0.014 0.000 0.272 64 L C -2.068 174.764 176.870 -0.063 0.000 0.980 64 L CA -0.812 54.079 54.840 0.085 0.000 0.826 64 L CB 1.694 43.871 42.059 0.197 0.000 1.268 64 L HN 0.601 nan 8.230 nan 0.000 0.407 65 L N 5.630 126.929 121.223 0.127 0.000 2.287 65 L HA 0.530 4.878 4.340 0.014 0.000 0.287 65 L C -1.736 175.264 176.870 0.216 0.000 1.022 65 L CA -0.123 54.886 54.840 0.280 0.000 0.814 65 L CB 1.174 43.498 42.059 0.441 0.000 1.217 65 L HN 0.675 nan 8.230 nan 0.000 0.420 66 Y N 6.160 126.487 120.300 0.044 0.000 2.350 66 Y HA 0.649 5.208 4.550 0.015 0.000 0.338 66 Y C -1.432 174.475 175.900 0.010 0.000 0.961 66 Y CA -0.715 57.347 58.100 -0.063 0.000 1.100 66 Y CB 1.229 39.634 38.460 -0.091 0.000 1.179 66 Y HN 0.673 nan 8.280 nan 0.000 0.454 67 Y N 1.828 121.717 120.300 -0.684 0.000 2.615 67 Y HA 0.804 5.362 4.550 0.015 0.000 0.341 67 Y C -1.271 174.288 175.900 -0.568 0.000 1.089 67 Y CA -1.236 56.526 58.100 -0.564 0.000 1.049 67 Y CB 1.728 40.040 38.460 -0.247 0.000 1.296 67 Y HN 0.586 nan 8.280 nan 0.000 0.470 68 T N 0.414 114.918 114.554 -0.083 0.000 2.883 68 T HA 0.355 4.713 4.350 0.014 0.000 0.301 68 T C -1.328 173.471 174.700 0.165 0.000 1.158 68 T CA -0.751 61.358 62.100 0.014 0.000 1.007 68 T CB 1.379 70.186 68.868 -0.101 0.000 1.186 68 T HN 0.801 nan 8.240 nan 0.000 0.499 69 E N 2.019 122.292 120.200 0.122 0.000 2.398 69 E HA 0.495 4.853 4.350 0.014 0.000 0.263 69 E C -0.477 176.151 176.600 0.047 0.000 1.046 69 E CA -0.035 56.285 56.400 -0.134 0.000 0.908 69 E CB 0.580 30.161 29.700 -0.198 0.000 0.963 69 E HN 0.530 nan 8.360 nan 0.000 0.431 70 F N -1.766 118.011 119.950 -0.288 0.000 2.741 70 F HA 0.501 5.039 4.527 0.020 0.000 0.313 70 F C -1.332 174.340 175.800 -0.213 0.000 1.153 70 F CA -1.014 56.867 58.000 -0.199 0.000 0.931 70 F CB 1.698 40.576 39.000 -0.204 0.000 1.335 70 F HN 0.090 nan 8.300 nan 0.000 0.460 71 T N 2.905 117.144 114.554 -0.525 0.000 2.833 71 T HA 0.429 4.787 4.350 0.014 0.000 0.297 71 T C -2.852 171.445 174.700 -0.670 0.000 1.015 71 T CA -1.281 60.447 62.100 -0.619 0.000 0.963 71 T CB 1.344 70.065 68.868 -0.245 0.000 0.955 71 T HN 0.322 nan 8.240 nan 0.000 0.449 72 P HA 0.318 nan 4.420 nan 0.000 0.269 72 P C -0.199 177.087 177.300 -0.024 0.000 1.209 72 P CA -0.240 62.600 63.100 -0.435 0.000 0.776 72 P CB 0.463 32.050 31.700 -0.188 0.000 0.876 73 T N -2.769 111.926 114.554 0.235 0.000 2.896 73 T HA 0.312 4.670 4.350 0.014 0.000 0.297 73 T C 0.846 175.685 174.700 0.232 0.000 1.108 73 T CA -0.715 61.511 62.100 0.210 0.000 1.004 73 T CB 1.892 70.894 68.868 0.224 0.000 1.159 73 T HN 0.401 nan 8.240 nan 0.000 0.499 74 E N 0.335 120.617 120.200 0.136 0.000 2.031 74 E HA -0.117 4.241 4.350 0.014 0.000 0.193 74 E C 1.307 177.971 176.600 0.107 0.000 0.994 74 E CA 0.913 57.374 56.400 0.102 0.000 0.800 74 E CB 0.108 29.844 29.700 0.060 0.000 0.752 74 E HN 0.436 nan 8.360 nan 0.000 0.447 75 K N 0.701 121.158 120.400 0.095 0.000 2.361 75 K HA 0.107 4.435 4.320 0.014 0.000 0.194 75 K C -0.232 176.404 176.600 0.059 0.000 1.032 75 K CA 0.121 56.447 56.287 0.065 0.000 1.048 75 K CB 0.387 32.911 32.500 0.041 0.000 0.842 75 K HN 0.163 nan 8.250 nan 0.000 0.526 76 D N 1.715 122.164 120.400 0.081 0.000 2.304 76 D HA 0.044 4.693 4.640 0.014 0.000 0.247 76 D C -0.284 175.982 176.300 -0.057 0.000 1.089 76 D CA 0.014 53.991 54.000 -0.037 0.000 0.910 76 D CB 1.371 42.096 40.800 -0.126 0.000 1.199 76 D HN 0.002 nan 8.370 nan 0.000 0.426 77 E N 1.254 121.363 120.200 -0.152 0.000 2.174 77 E HA 0.217 4.576 4.350 0.014 0.000 0.282 77 E C -1.251 175.233 176.600 -0.194 0.000 0.992 77 E CA -0.543 55.831 56.400 -0.044 0.000 0.803 77 E CB 0.568 30.264 29.700 -0.007 0.000 1.090 77 E HN 0.279 nan 8.360 nan 0.000 0.396 78 Y N 2.123 122.575 120.300 0.254 0.000 2.387 78 Y HA 0.701 5.255 4.550 0.007 0.000 0.336 78 Y C 0.259 176.275 175.900 0.194 0.000 1.067 78 Y CA -0.542 57.694 58.100 0.226 0.000 1.114 78 Y CB 2.221 40.865 38.460 0.307 0.000 1.208 78 Y HN 0.603 nan 8.280 nan 0.000 0.458 79 A N 0.915 123.867 122.820 0.220 0.000 2.610 79 A HA 0.629 4.957 4.320 0.014 0.000 0.291 79 A C -1.857 175.779 177.584 0.087 0.000 1.086 79 A CA -0.764 51.364 52.037 0.151 0.000 0.677 79 A CB 1.029 20.091 19.000 0.102 0.000 1.278 79 A HN 0.821 nan 8.150 nan 0.000 0.414 80 c N 1.135 119.777 118.600 0.070 0.000 2.322 80 c HA 0.785 5.363 4.570 0.014 0.000 0.324 80 c C 0.234 174.333 174.090 0.015 0.000 1.284 80 c CA -0.498 55.853 56.329 0.037 0.000 1.606 80 c CB 0.147 42.678 42.510 0.035 0.000 2.251 80 c HN 0.871 nan 8.230 nan 0.000 0.502 81 R N 4.855 125.349 120.500 -0.010 0.000 2.294 81 R HA 0.712 5.061 4.340 0.014 0.000 0.319 81 R C -1.551 174.708 176.300 -0.068 0.000 0.984 81 R CA -0.258 55.824 56.100 -0.030 0.000 0.861 81 R CB 1.018 31.299 30.300 -0.032 0.000 1.104 81 R HN 0.662 nan 8.270 nan 0.000 0.451 82 V N 4.490 124.362 119.914 -0.069 0.000 2.540 82 V HA 0.350 4.479 4.120 0.014 0.000 0.302 82 V C -0.668 175.378 176.094 -0.079 0.000 1.035 82 V CA -0.954 61.282 62.300 -0.107 0.000 0.873 82 V CB 1.806 33.551 31.823 -0.130 0.000 0.992 82 V HN 0.756 nan 8.190 nan 0.000 0.428 83 N N 2.468 121.116 118.700 -0.086 0.000 2.269 83 N HA 0.554 5.302 4.740 0.014 0.000 0.304 83 N C -1.292 174.211 175.510 -0.012 0.000 1.072 83 N CA -0.424 52.598 53.050 -0.047 0.000 0.802 83 N CB 1.614 40.067 38.487 -0.056 0.000 1.348 83 N HN 0.897 nan 8.380 nan 0.000 0.484 84 H N 1.935 120.941 119.070 -0.107 0.000 3.064 84 H HA 0.172 4.737 4.556 0.014 0.000 0.352 84 H C -0.146 175.154 175.328 -0.047 0.000 1.260 84 H CA -0.475 55.513 56.048 -0.099 0.000 1.160 84 H CB 1.614 31.301 29.762 -0.125 0.000 1.879 84 H HN 0.281 nan 8.280 nan 0.000 0.544 85 V N 3.039 122.653 119.914 -0.499 0.000 2.568 85 V HA -0.212 3.917 4.120 0.014 0.000 0.253 85 V C 2.144 178.216 176.094 -0.036 0.000 1.072 85 V CA 3.008 65.169 62.300 -0.231 0.000 1.084 85 V CB -0.567 31.102 31.823 -0.258 0.000 0.676 85 V HN 0.902 nan 8.190 nan 0.000 0.469 86 T N -2.080 112.561 114.554 0.145 0.000 3.085 86 T HA 0.119 4.477 4.350 0.014 0.000 0.263 86 T C 0.629 175.402 174.700 0.122 0.000 1.127 86 T CA 0.260 62.476 62.100 0.193 0.000 1.103 86 T CB -0.401 68.647 68.868 0.299 0.000 0.921 86 T HN 0.360 nan 8.240 nan 0.000 0.510 87 L N 2.482 123.768 121.223 0.104 0.000 2.289 87 L HA 0.364 4.712 4.340 0.014 0.000 0.285 87 L C 1.659 178.545 176.870 0.028 0.000 1.049 87 L CA -0.672 54.202 54.840 0.056 0.000 0.804 87 L CB 1.537 43.625 42.059 0.048 0.000 1.195 87 L HN 0.199 nan 8.230 nan 0.000 0.428 88 S N 1.573 117.286 115.700 0.021 0.000 2.447 88 S HA -0.084 4.395 4.470 0.014 0.000 0.233 88 S C 0.426 175.028 174.600 0.004 0.000 1.006 88 S CA 0.294 58.500 58.200 0.011 0.000 0.957 88 S CB -0.172 63.035 63.200 0.011 0.000 0.773 88 S HN 0.766 nan 8.310 nan 0.000 0.507 89 Q N -0.589 119.213 119.800 0.004 0.000 2.534 89 Q HA 0.590 4.938 4.340 0.014 0.000 0.290 89 Q C -3.552 172.446 176.000 -0.003 0.000 0.991 89 Q CA -2.500 53.301 55.803 -0.002 0.000 0.783 89 Q CB 0.469 29.206 28.738 -0.002 0.000 1.470 89 Q HN -0.077 nan 8.270 nan 0.000 0.406 90 P HA 0.035 nan 4.420 nan 0.000 0.265 90 P C -1.202 176.093 177.300 -0.009 0.000 1.187 90 P CA -0.044 63.046 63.100 -0.015 0.000 0.766 90 P CB 0.410 32.097 31.700 -0.022 0.000 0.820 91 K N 3.485 123.877 120.400 -0.013 0.000 2.213 91 K HA 0.453 4.782 4.320 0.014 0.000 0.270 91 K C -0.962 175.636 176.600 -0.002 0.000 1.002 91 K CA -0.207 56.077 56.287 -0.004 0.000 0.868 91 K CB 0.045 32.541 32.500 -0.007 0.000 1.093 91 K HN 0.326 nan 8.250 nan 0.000 0.454 92 I N 5.061 125.637 120.570 0.010 0.000 2.355 92 I HA 0.263 4.441 4.170 0.014 0.000 0.288 92 I C -0.913 175.226 176.117 0.038 0.000 0.999 92 I CA -1.107 60.205 61.300 0.020 0.000 1.163 92 I CB 1.810 39.821 38.000 0.019 0.000 1.316 92 I HN 0.239 nan 8.210 nan 0.000 0.454 93 V N 7.048 126.993 119.914 0.051 0.000 2.328 93 V HA 0.274 4.402 4.120 0.014 0.000 0.278 93 V C 0.212 176.374 176.094 0.112 0.000 1.021 93 V CA -0.899 61.446 62.300 0.076 0.000 0.838 93 V CB 1.101 32.972 31.823 0.080 0.000 0.999 93 V HN 0.625 nan 8.190 nan 0.000 0.447 94 K N 3.492 123.964 120.400 0.119 0.000 2.326 94 K HA 0.117 4.446 4.320 0.014 0.000 0.275 94 K C -0.320 176.430 176.600 0.249 0.000 1.018 94 K CA -0.338 56.049 56.287 0.167 0.000 0.962 94 K CB 0.796 33.368 32.500 0.120 0.000 0.953 94 K HN 0.676 nan 8.250 nan 0.000 0.475 95 W N 4.542 125.903 121.300 0.103 0.000 2.446 95 W HA 0.001 4.669 4.660 0.014 0.000 0.316 95 W C -0.439 176.148 176.519 0.114 0.000 1.376 95 W CA -0.331 57.079 57.345 0.108 0.000 1.300 95 W CB 0.086 29.619 29.460 0.123 0.000 1.351 95 W HN 0.428 nan 8.180 nan 0.000 0.530 96 D N 6.706 127.060 120.400 -0.077 0.000 2.380 96 D HA 0.171 4.819 4.640 0.014 0.000 0.230 96 D C 0.492 176.482 176.300 -0.518 0.000 1.154 96 D CA -0.154 53.709 54.000 -0.228 0.000 0.859 96 D CB 0.520 41.287 40.800 -0.056 0.000 1.045 96 D HN 0.434 nan 8.370 nan 0.000 0.495 97 R N 0.000 120.051 120.500 -0.749 0.000 2.786 97 R HA 0.000 4.348 4.340 0.014 0.000 0.208 97 R CA 0.000 55.579 56.100 -0.869 0.000 0.921 97 R CB 0.000 29.850 30.300 -0.750 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535