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 3h7b_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.312 176.300 0.019 0.000 1.140 0 M CA 0.000 55.305 55.300 0.008 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 I N 2.074 122.642 120.570 -0.003 0.000 2.752 1 I HA -0.037 4.133 4.170 0.000 0.000 0.289 1 I C -0.317 175.851 176.117 0.085 0.000 1.197 1 I CA 0.974 62.271 61.300 -0.004 0.000 1.432 1 I CB 0.338 38.271 38.000 -0.112 0.000 1.359 1 I HN 0.492 nan 8.210 nan 0.000 0.571 2 Q N 7.241 127.110 119.800 0.115 0.000 2.274 2 Q HA 0.504 4.844 4.340 0.000 0.000 0.268 2 Q C -1.239 174.885 176.000 0.206 0.000 1.015 2 Q CA -0.806 55.118 55.803 0.202 0.000 0.775 2 Q CB 2.529 31.360 28.738 0.156 0.000 1.256 2 Q HN 0.562 nan 8.270 nan 0.000 0.442 3 R N 1.059 121.731 120.500 0.286 0.000 2.621 3 R HA 0.498 4.838 4.340 0.000 0.000 0.292 3 R C -0.727 175.694 176.300 0.203 0.000 0.969 3 R CA -0.763 55.463 56.100 0.210 0.000 0.887 3 R CB 2.025 32.437 30.300 0.185 0.000 1.180 3 R HN 0.394 nan 8.270 nan 0.000 0.450 4 T N 4.830 119.464 114.554 0.135 0.000 2.851 4 T HA 0.166 4.516 4.350 0.000 0.000 0.298 4 T C -2.100 172.623 174.700 0.039 0.000 0.977 4 T CA -1.115 61.032 62.100 0.078 0.000 1.126 4 T CB 0.672 69.588 68.868 0.080 0.000 0.916 4 T HN 0.320 nan 8.240 nan 0.000 0.529 5 P HA 0.128 nan 4.420 nan 0.000 0.267 5 P C -0.325 176.991 177.300 0.026 0.000 1.205 5 P CA -0.177 62.918 63.100 -0.009 0.000 0.765 5 P CB 0.582 32.130 31.700 -0.254 0.000 0.828 6 K N 3.227 123.671 120.400 0.073 0.000 2.144 6 K HA 0.548 4.868 4.320 0.000 0.000 0.270 6 K C 0.108 176.740 176.600 0.053 0.000 1.005 6 K CA -0.635 55.690 56.287 0.063 0.000 0.932 6 K CB 0.888 33.436 32.500 0.080 0.000 1.021 6 K HN 0.447 nan 8.250 nan 0.000 0.462 7 I N 2.116 122.728 120.570 0.069 0.000 2.499 7 I HA 0.162 4.332 4.170 0.000 0.000 0.288 7 I C -0.739 175.471 176.117 0.154 0.000 1.048 7 I CA -0.651 60.700 61.300 0.086 0.000 1.062 7 I CB 2.072 40.100 38.000 0.047 0.000 1.238 7 I HN 0.388 nan 8.210 nan 0.000 0.426 8 Q N 5.784 125.736 119.800 0.255 0.000 2.321 8 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 8 Q C -1.059 175.223 176.000 0.470 0.000 1.032 8 Q CA -0.955 55.049 55.803 0.335 0.000 0.784 8 Q CB 3.383 32.310 28.738 0.315 0.000 1.264 8 Q HN 0.551 nan 8.270 nan 0.000 0.448 9 V N 0.347 120.507 119.914 0.410 0.000 2.417 9 V HA 0.830 4.950 4.120 0.000 0.000 0.291 9 V C -0.957 175.466 176.094 0.549 0.000 1.024 9 V CA -0.632 61.881 62.300 0.355 0.000 0.861 9 V CB 0.106 32.080 31.823 0.251 0.000 0.985 9 V HN 0.791 nan 8.190 nan 0.000 0.436 10 Y N 1.365 121.768 120.300 0.171 0.000 2.702 10 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 10 Y C -0.338 175.586 175.900 0.041 0.000 1.203 10 Y CA -0.785 57.472 58.100 0.262 0.000 1.072 10 Y CB 0.651 39.240 38.460 0.214 0.000 1.327 10 Y HN 0.829 nan 8.280 nan 0.000 0.456 11 S N 1.238 117.137 115.700 0.332 0.000 2.616 11 S HA 0.404 4.874 4.470 0.000 0.000 0.277 11 S C 0.882 175.624 174.600 0.237 0.000 1.234 11 S CA -0.442 57.864 58.200 0.176 0.000 1.028 11 S CB 2.041 65.472 63.200 0.385 0.000 0.988 11 S HN 1.042 nan 8.310 nan 0.000 0.522 12 R N 0.859 121.448 120.500 0.149 0.000 2.081 12 R HA -0.076 4.264 4.340 0.000 0.000 0.235 12 R C 0.176 176.400 176.300 -0.127 0.000 1.131 12 R CA 1.251 57.357 56.100 0.010 0.000 0.960 12 R CB -0.181 30.085 30.300 -0.056 0.000 0.856 12 R HN 0.794 nan 8.270 nan 0.000 0.436 13 H N -0.452 118.725 119.070 0.177 0.000 2.670 13 H HA 0.331 4.887 4.556 0.000 0.000 0.361 13 H C -2.320 173.111 175.328 0.172 0.000 1.169 13 H CA -2.562 53.569 56.048 0.139 0.000 1.198 13 H CB 1.392 31.216 29.762 0.104 0.000 1.700 13 H HN 0.041 nan 8.280 nan 0.000 0.542 14 P HA -0.036 nan 4.420 nan 0.000 0.261 14 P C -0.640 176.794 177.300 0.223 0.000 1.173 14 P CA 0.152 63.381 63.100 0.215 0.000 0.760 14 P CB 0.235 32.023 31.700 0.146 0.000 0.783 15 A N 3.734 126.714 122.820 0.266 0.000 2.409 15 A HA 0.224 4.544 4.320 0.000 0.000 0.267 15 A C 0.144 177.816 177.584 0.147 0.000 1.127 15 A CA 0.025 52.229 52.037 0.279 0.000 0.795 15 A CB -0.179 19.138 19.000 0.529 0.000 1.061 15 A HN 0.543 nan 8.150 nan 0.000 0.502 16 E N 2.394 122.639 120.200 0.076 0.000 2.241 16 E HA 0.164 4.514 4.350 0.000 0.000 0.263 16 E C -1.046 175.557 176.600 0.005 0.000 0.882 16 E CA -1.020 55.403 56.400 0.037 0.000 0.769 16 E CB 1.205 30.914 29.700 0.015 0.000 1.185 16 E HN 0.706 nan 8.360 nan 0.000 0.415 17 N N 1.449 120.162 118.700 0.022 0.000 2.365 17 N HA 0.005 4.745 4.740 0.000 0.000 0.265 17 N C 1.006 176.506 175.510 -0.016 0.000 1.288 17 N CA 1.420 54.477 53.050 0.013 0.000 0.869 17 N CB 0.848 39.354 38.487 0.033 0.000 1.071 17 N HN 0.933 nan 8.380 nan 0.000 0.480 18 G N 1.434 110.211 108.800 -0.039 0.000 2.176 18 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 18 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 18 G C -0.143 174.715 174.900 -0.071 0.000 0.979 18 G CA 0.090 45.162 45.100 -0.047 0.000 0.641 18 G HN 0.556 nan 8.290 nan 0.000 0.530 19 K N 1.281 121.624 120.400 -0.095 0.000 2.244 19 K HA 0.562 4.882 4.320 0.000 0.000 0.260 19 K C 0.692 177.194 176.600 -0.164 0.000 0.951 19 K CA 0.035 56.259 56.287 -0.105 0.000 0.826 19 K CB 1.813 34.265 32.500 -0.080 0.000 1.108 19 K HN 0.452 nan 8.250 nan 0.000 0.433 20 S N 2.589 118.203 115.700 -0.142 0.000 2.563 20 S HA 0.078 4.548 4.470 0.000 0.000 0.284 20 S C 0.134 174.652 174.600 -0.136 0.000 1.331 20 S CA -0.208 57.893 58.200 -0.164 0.000 1.047 20 S CB 0.455 63.589 63.200 -0.110 0.000 0.859 20 S HN 0.734 nan 8.310 nan 0.000 0.514 21 N N 0.029 118.636 118.700 -0.155 0.000 3.308 21 N HA 0.512 5.252 4.740 0.000 0.000 0.276 21 N C -2.211 173.366 175.510 0.111 0.000 1.533 21 N CA -0.703 52.383 53.050 0.060 0.000 0.878 21 N CB 1.044 39.480 38.487 -0.086 0.000 1.566 21 N HN 0.596 nan 8.380 nan 0.000 0.546 22 F N 0.917 121.021 119.950 0.257 0.000 2.529 22 F HA 0.509 5.036 4.527 0.000 0.000 0.320 22 F C -0.107 175.695 175.800 0.003 0.000 1.118 22 F CA -0.723 57.383 58.000 0.176 0.000 0.915 22 F CB 1.585 40.626 39.000 0.067 0.000 1.161 22 F HN 0.230 nan 8.300 nan 0.000 0.445 23 L N 5.005 126.083 121.223 -0.241 0.000 2.275 23 L HA 0.530 4.870 4.340 0.000 0.000 0.288 23 L C -0.849 175.794 176.870 -0.379 0.000 1.046 23 L CA -0.154 54.218 54.840 -0.780 0.000 0.805 23 L CB 0.385 41.542 42.059 -1.502 0.000 1.193 23 L HN 0.463 nan 8.230 nan 0.000 0.426 24 N N 3.410 121.820 118.700 -0.484 0.000 2.384 24 N HA 0.474 5.214 4.740 0.000 0.000 0.301 24 N C -1.491 173.800 175.510 -0.364 0.000 1.133 24 N CA -0.347 52.441 53.050 -0.436 0.000 0.853 24 N CB 1.927 39.850 38.487 -0.940 0.000 1.241 24 N HN 0.624 nan 8.380 nan 0.000 0.502 25 c N 2.766 121.330 118.600 -0.061 0.000 2.442 25 c HA 0.395 4.965 4.570 0.000 0.000 0.335 25 c C -1.162 173.094 174.090 0.278 0.000 1.134 25 c CA -0.755 55.623 56.329 0.082 0.000 1.344 25 c CB -1.140 41.395 42.510 0.042 0.000 1.956 25 c HN 0.684 nan 8.230 nan 0.000 0.438 26 Y N 6.626 127.085 120.300 0.266 0.000 2.367 26 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 26 Y C -0.098 175.970 175.900 0.281 0.000 0.979 26 Y CA -0.474 57.827 58.100 0.336 0.000 1.161 26 Y CB 1.087 39.813 38.460 0.442 0.000 1.155 26 Y HN 0.621 nan 8.280 nan 0.000 0.503 27 V N 3.762 123.583 119.914 -0.155 0.000 2.417 27 V HA 0.875 4.995 4.120 0.000 0.000 0.291 27 V C -0.422 175.648 176.094 -0.039 0.000 1.024 27 V CA -0.478 61.772 62.300 -0.083 0.000 0.861 27 V CB 0.750 32.533 31.823 -0.066 0.000 0.985 27 V HN 0.794 nan 8.190 nan 0.000 0.436 28 S N 1.814 117.540 115.700 0.044 0.000 2.651 28 S HA 0.881 5.351 4.470 0.000 0.000 0.279 28 S C 0.641 175.379 174.600 0.230 0.000 1.148 28 S CA -0.070 58.207 58.200 0.129 0.000 0.837 28 S CB 1.448 64.616 63.200 -0.054 0.000 1.138 28 S HN 2.568 nan 8.310 nan 0.000 0.478 29 G N 0.234 109.114 108.800 0.132 0.000 2.148 29 G HA2 -0.190 3.770 3.960 0.000 0.000 0.254 29 G HA3 -0.190 3.770 3.960 0.000 0.000 0.254 29 G C -0.221 174.765 174.900 0.142 0.000 0.981 29 G CA 0.498 45.663 45.100 0.107 0.000 0.670 29 G HN 1.597 nan 8.290 nan 0.000 0.528 30 F N -0.426 119.574 119.950 0.084 0.000 2.440 30 F HA 0.909 5.436 4.527 0.000 0.000 0.328 30 F C 0.094 176.063 175.800 0.281 0.000 1.070 30 F CA -1.785 56.227 58.000 0.019 0.000 1.011 30 F CB 1.363 40.178 39.000 -0.309 0.000 1.226 30 F HN 0.175 nan 8.300 nan 0.000 0.491 31 H N 1.315 120.620 119.070 0.391 0.000 3.123 31 H HA 0.323 4.879 4.556 -0.000 0.000 0.346 31 H C -3.002 172.626 175.328 0.499 0.000 1.138 31 H CA -1.508 54.805 56.048 0.442 0.000 1.273 31 H CB 3.046 32.941 29.762 0.221 0.000 1.926 31 H HN 0.456 nan 8.280 nan 0.000 0.524 32 P HA 0.034 nan 4.420 nan 0.000 0.286 32 P C 0.726 178.146 177.300 0.200 0.000 1.293 32 P CA -0.088 63.115 63.100 0.172 0.000 0.770 32 P CB 0.758 32.541 31.700 0.138 0.000 1.206 33 S N -2.540 113.020 115.700 -0.233 0.000 2.489 33 S HA -0.040 4.430 4.470 0.000 0.000 0.228 33 S C 0.475 175.071 174.600 -0.007 0.000 0.995 33 S CA 0.349 58.289 58.200 -0.433 0.000 0.934 33 S CB -0.994 61.539 63.200 -1.111 0.000 0.771 33 S HN 0.298 nan 8.310 nan 0.000 0.522 34 D N 1.700 122.093 120.400 -0.012 0.000 2.434 34 D HA 0.467 5.107 4.640 0.000 0.000 0.252 34 D C -0.526 175.783 176.300 0.015 0.000 1.185 34 D CA 0.548 54.532 54.000 -0.027 0.000 0.886 34 D CB 0.519 41.282 40.800 -0.062 0.000 1.148 34 D HN 0.449 nan 8.370 nan 0.000 0.483 35 I N 1.056 121.597 120.570 -0.047 0.000 2.918 35 I HA 0.219 4.389 4.170 0.000 0.000 0.301 35 I C -1.422 174.601 176.117 -0.158 0.000 1.312 35 I CA -0.736 60.490 61.300 -0.123 0.000 1.007 35 I CB 2.190 39.932 38.000 -0.430 0.000 1.281 35 I HN 0.165 nan 8.210 nan 0.000 0.440 36 E N 6.351 126.440 120.200 -0.184 0.000 2.191 36 E HA 0.642 4.992 4.350 0.000 0.000 0.263 36 E C -2.112 174.309 176.600 -0.298 0.000 0.881 36 E CA -0.585 55.699 56.400 -0.194 0.000 0.757 36 E CB 2.007 31.632 29.700 -0.126 0.000 1.147 36 E HN 0.401 nan 8.360 nan 0.000 0.414 37 V N 4.451 124.095 119.914 -0.450 0.000 2.577 37 V HA 0.423 4.543 4.120 0.000 0.000 0.303 37 V C -0.795 175.018 176.094 -0.470 0.000 1.042 37 V CA -0.861 61.059 62.300 -0.633 0.000 0.872 37 V CB 1.914 32.946 31.823 -1.318 0.000 0.998 37 V HN 0.754 nan 8.190 nan 0.000 0.423 38 D N 3.627 123.860 120.400 -0.278 0.000 2.671 38 D HA 0.586 5.226 4.640 0.000 0.000 0.232 38 D C -0.889 175.346 176.300 -0.107 0.000 1.114 38 D CA -0.346 53.563 54.000 -0.151 0.000 0.858 38 D CB 3.017 43.759 40.800 -0.097 0.000 1.544 38 D HN 0.301 nan 8.370 nan 0.000 0.471 39 L N 1.850 123.038 121.223 -0.059 0.000 2.295 39 L HA 0.500 4.840 4.340 0.000 0.000 0.285 39 L C -0.424 176.443 176.870 -0.005 0.000 1.035 39 L CA -0.688 54.133 54.840 -0.033 0.000 0.806 39 L CB 1.222 43.259 42.059 -0.037 0.000 1.214 39 L HN 0.130 nan 8.230 nan 0.000 0.426 40 L N 3.863 125.096 121.223 0.017 0.000 2.346 40 L HA 0.536 4.876 4.340 0.000 0.000 0.276 40 L C -0.389 176.468 176.870 -0.021 0.000 1.006 40 L CA -0.680 54.160 54.840 0.000 0.000 0.817 40 L CB 2.116 44.169 42.059 -0.010 0.000 1.272 40 L HN 0.518 nan 8.230 nan 0.000 0.421 41 K N 3.646 123.986 120.400 -0.101 0.000 2.425 41 K HA 0.278 4.598 4.320 0.000 0.000 0.259 41 K C -0.371 176.092 176.600 -0.229 0.000 0.978 41 K CA -0.469 55.618 56.287 -0.332 0.000 0.883 41 K CB 0.651 33.008 32.500 -0.239 0.000 1.110 41 K HN 0.626 nan 8.250 nan 0.000 0.436 42 N N 3.385 121.937 118.700 -0.247 0.000 2.727 42 N HA -0.227 4.513 4.740 0.000 0.000 0.249 42 N C 0.585 176.049 175.510 -0.076 0.000 1.048 42 N CA 1.534 54.506 53.050 -0.129 0.000 0.714 42 N CB -1.251 37.171 38.487 -0.109 0.000 0.959 42 N HN 1.115 nan 8.380 nan 0.000 0.544 43 G N -0.589 108.174 108.800 -0.063 0.000 2.284 43 G HA2 -0.361 3.599 3.960 0.000 0.000 0.247 43 G HA3 -0.361 3.599 3.960 0.000 0.000 0.247 43 G C -0.156 174.723 174.900 -0.036 0.000 1.012 43 G CA 0.592 45.670 45.100 -0.038 0.000 0.618 43 G HN 0.668 nan 8.290 nan 0.000 0.521 44 E N 1.062 121.235 120.200 -0.044 0.000 2.200 44 E HA 0.479 4.829 4.350 0.000 0.000 0.283 44 E C 0.716 177.300 176.600 -0.027 0.000 1.015 44 E CA -0.892 55.488 56.400 -0.032 0.000 0.819 44 E CB 0.391 30.073 29.700 -0.030 0.000 1.081 44 E HN 0.348 nan 8.360 nan 0.000 0.397 45 R N 5.155 125.643 120.500 -0.020 0.000 2.480 45 R HA 0.028 4.368 4.340 0.000 0.000 0.303 45 R C -0.254 176.042 176.300 -0.007 0.000 0.985 45 R CA 0.040 56.131 56.100 -0.016 0.000 1.051 45 R CB 0.162 30.451 30.300 -0.019 0.000 0.935 45 R HN 0.577 nan 8.270 nan 0.000 0.410 46 I N 4.745 125.315 120.570 0.001 0.000 2.441 46 I HA -0.037 4.133 4.170 0.000 0.000 0.287 46 I C 1.367 177.488 176.117 0.007 0.000 1.049 46 I CA 0.146 61.454 61.300 0.013 0.000 1.381 46 I CB 1.431 39.448 38.000 0.028 0.000 1.409 46 I HN 0.748 nan 8.210 nan 0.000 0.523 47 E N 4.369 124.574 120.200 0.007 0.000 2.051 47 E HA -0.054 4.296 4.350 0.000 0.000 0.189 47 E C 0.348 176.949 176.600 0.002 0.000 0.979 47 E CA 0.941 57.343 56.400 0.005 0.000 0.803 47 E CB 0.243 29.945 29.700 0.004 0.000 0.761 47 E HN 0.424 nan 8.360 nan 0.000 0.451 48 K N 1.522 121.921 120.400 -0.001 0.000 2.180 48 K HA 0.225 4.545 4.320 0.000 0.000 0.250 48 K C -1.336 175.247 176.600 -0.029 0.000 1.135 48 K CA -0.245 56.035 56.287 -0.012 0.000 1.037 48 K CB 1.097 33.592 32.500 -0.008 0.000 1.624 48 K HN -0.116 nan 8.250 nan 0.000 0.382 49 V N 2.506 122.401 119.914 -0.032 0.000 2.417 49 V HA 0.239 4.359 4.120 0.000 0.000 0.291 49 V C 0.051 176.056 176.094 -0.148 0.000 1.024 49 V CA -0.825 61.439 62.300 -0.062 0.000 0.861 49 V CB 1.643 33.486 31.823 0.033 0.000 0.985 49 V HN 0.568 nan 8.190 nan 0.000 0.436 50 E N 2.613 122.552 120.200 -0.434 0.000 2.232 50 E HA 0.654 5.004 4.350 0.000 0.000 0.265 50 E C -1.186 174.969 176.600 -0.741 0.000 1.001 50 E CA -0.723 55.314 56.400 -0.606 0.000 0.870 50 E CB 2.038 31.327 29.700 -0.685 0.000 1.175 50 E HN 0.958 nan 8.360 nan 0.000 0.407 51 H N -2.410 116.326 119.070 -0.557 0.000 2.928 51 H HA 0.447 5.003 4.556 -0.000 0.000 0.371 51 H C -0.651 174.588 175.328 -0.148 0.000 1.186 51 H CA -1.067 54.654 56.048 -0.545 0.000 1.134 51 H CB 0.958 29.991 29.762 -1.216 0.000 1.824 51 H HN 0.405 nan 8.280 nan 0.000 0.554 52 S N 0.751 116.525 115.700 0.123 0.000 2.608 52 S HA 0.098 4.568 4.470 0.000 0.000 0.261 52 S C -0.260 174.411 174.600 0.119 0.000 1.314 52 S CA -0.756 57.526 58.200 0.138 0.000 0.992 52 S CB 0.436 63.756 63.200 0.199 0.000 0.935 52 S HN 0.691 nan 8.310 nan 0.000 0.564 53 D N 0.850 121.291 120.400 0.068 0.000 2.350 53 D HA 0.209 4.849 4.640 0.000 0.000 0.249 53 D C 0.049 176.377 176.300 0.046 0.000 1.119 53 D CA -0.350 53.683 54.000 0.055 0.000 0.886 53 D CB 0.775 41.588 40.800 0.021 0.000 1.195 53 D HN 0.471 nan 8.370 nan 0.000 0.437 54 L N 2.204 123.461 121.223 0.057 0.000 2.559 54 L HA 0.060 4.400 4.340 0.000 0.000 0.274 54 L C 0.183 177.045 176.870 -0.012 0.000 1.205 54 L CA 1.068 55.921 54.840 0.022 0.000 0.907 54 L CB 0.283 42.352 42.059 0.016 0.000 1.153 54 L HN 0.268 nan 8.230 nan 0.000 0.490 55 S N 3.635 119.232 115.700 -0.172 0.000 2.705 55 S HA 0.878 5.348 4.470 0.000 0.000 0.280 55 S C -1.165 173.216 174.600 -0.366 0.000 1.174 55 S CA -0.473 57.521 58.200 -0.344 0.000 0.823 55 S CB 0.897 63.776 63.200 -0.536 0.000 1.162 55 S HN 0.532 nan 8.310 nan 0.000 0.487 56 F N -0.664 119.138 119.950 -0.246 0.000 2.662 56 F HA 0.847 5.374 4.527 -0.000 0.000 0.312 56 F C -0.224 175.637 175.800 0.102 0.000 1.113 56 F CA -0.931 56.991 58.000 -0.130 0.000 0.951 56 F CB 0.900 39.717 39.000 -0.305 0.000 1.344 56 F HN 0.396 nan 8.300 nan 0.000 0.462 57 S N 0.192 116.076 115.700 0.307 0.000 2.738 57 S HA 0.343 4.813 4.470 0.000 0.000 0.284 57 S C 0.807 175.380 174.600 -0.046 0.000 1.146 57 S CA -0.956 57.318 58.200 0.124 0.000 0.997 57 S CB 1.428 64.676 63.200 0.080 0.000 1.081 57 S HN 0.692 nan 8.310 nan 0.000 0.553 58 K N 1.205 121.512 120.400 -0.155 0.000 2.152 58 K HA -0.153 4.167 4.320 0.000 0.000 0.206 58 K C 1.032 177.336 176.600 -0.493 0.000 1.048 58 K CA 1.625 57.716 56.287 -0.327 0.000 0.933 58 K CB -0.280 32.094 32.500 -0.211 0.000 0.721 58 K HN 0.638 nan 8.250 nan 0.000 0.447 59 D N -1.191 119.043 120.400 -0.277 0.000 2.336 59 D HA -0.142 4.498 4.640 0.000 0.000 0.229 59 D C -0.098 176.128 176.300 -0.123 0.000 1.061 59 D CA 0.058 53.935 54.000 -0.205 0.000 0.875 59 D CB -0.393 40.374 40.800 -0.056 0.000 0.904 59 D HN 0.444 nan 8.370 nan 0.000 0.525 60 W N 0.016 121.277 121.300 -0.064 0.000 1.440 60 W HA -0.284 4.376 4.660 -0.000 0.000 0.242 60 W C 0.516 176.814 176.519 -0.369 0.000 0.991 60 W CA 0.487 57.674 57.345 -0.264 0.000 0.407 60 W CB -2.369 26.892 29.460 -0.333 0.000 1.999 60 W HN 0.202 nan 8.180 nan 0.000 1.219 61 S N 1.083 116.761 115.700 -0.036 0.000 2.564 61 S HA 0.543 5.013 4.470 0.000 0.000 0.278 61 S C -0.151 174.303 174.600 -0.244 0.000 1.333 61 S CA -0.496 57.646 58.200 -0.097 0.000 1.048 61 S CB 0.723 63.931 63.200 0.014 0.000 0.900 61 S HN 0.071 nan 8.310 nan 0.000 0.505 62 F N 1.907 121.644 119.950 -0.355 0.000 2.370 62 F HA 0.582 5.109 4.527 0.000 0.000 0.319 62 F C 0.300 175.765 175.800 -0.558 0.000 1.129 62 F CA -0.574 57.091 58.000 -0.559 0.000 1.109 62 F CB 0.787 39.158 39.000 -1.049 0.000 1.262 62 F HN 0.775 nan 8.300 nan 0.000 0.534 63 Y N -0.744 119.542 120.300 -0.023 0.000 2.588 63 Y HA 0.857 5.407 4.550 -0.000 0.000 0.343 63 Y C -2.004 174.044 175.900 0.247 0.000 1.065 63 Y CA -1.870 56.285 58.100 0.092 0.000 1.038 63 Y CB 1.295 39.794 38.460 0.065 0.000 1.297 63 Y HN 0.478 nan 8.280 nan 0.000 0.467 64 L N 2.751 124.235 121.223 0.434 0.000 2.506 64 L HA 0.488 4.828 4.340 0.000 0.000 0.257 64 L C -1.838 175.303 176.870 0.451 0.000 0.964 64 L CA -0.999 54.075 54.840 0.390 0.000 0.836 64 L CB 2.665 44.953 42.059 0.382 0.000 1.384 64 L HN 0.736 nan 8.230 nan 0.000 0.410 65 L N 1.764 123.253 121.223 0.443 0.000 2.313 65 L HA 0.580 4.920 4.340 0.000 0.000 0.283 65 L C -1.438 175.652 176.870 0.366 0.000 1.013 65 L CA 0.010 55.146 54.840 0.494 0.000 0.816 65 L CB 1.167 43.495 42.059 0.450 0.000 1.236 65 L HN 0.276 nan 8.230 nan 0.000 0.419 66 Y N 5.106 125.571 120.300 0.275 0.000 2.409 66 Y HA 0.660 5.210 4.550 0.000 0.000 0.339 66 Y C -0.745 175.255 175.900 0.166 0.000 1.033 66 Y CA -0.204 57.986 58.100 0.151 0.000 1.094 66 Y CB 1.700 40.186 38.460 0.044 0.000 1.210 66 Y HN 0.588 nan 8.280 nan 0.000 0.456 67 Y N -0.994 119.394 120.300 0.147 0.000 2.592 67 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 67 Y C -1.159 174.816 175.900 0.124 0.000 1.136 67 Y CA -1.158 56.998 58.100 0.093 0.000 1.042 67 Y CB 1.765 40.280 38.460 0.091 0.000 1.325 67 Y HN 0.518 nan 8.280 nan 0.000 0.457 68 T N 1.399 116.095 114.554 0.237 0.000 2.982 68 T HA 0.298 4.648 4.350 0.000 0.000 0.321 68 T C -1.554 173.098 174.700 -0.079 0.000 1.229 68 T CA -0.786 61.362 62.100 0.080 0.000 1.044 68 T CB 1.330 70.177 68.868 -0.035 0.000 1.184 68 T HN 0.782 nan 8.240 nan 0.000 0.477 69 E N 2.823 122.822 120.200 -0.335 0.000 2.414 69 E HA 0.422 4.772 4.350 0.000 0.000 0.263 69 E C -0.619 175.892 176.600 -0.149 0.000 1.000 69 E CA 0.025 56.056 56.400 -0.615 0.000 0.914 69 E CB 0.350 29.726 29.700 -0.540 0.000 0.948 69 E HN 0.429 nan 8.360 nan 0.000 0.444 70 F N -1.072 118.639 119.950 -0.397 0.000 2.654 70 F HA 0.451 4.978 4.527 -0.000 0.000 0.308 70 F C -1.156 174.513 175.800 -0.218 0.000 1.108 70 F CA -1.333 56.496 58.000 -0.285 0.000 0.957 70 F CB 1.337 40.082 39.000 -0.426 0.000 1.309 70 F HN 0.051 nan 8.300 nan 0.000 0.446 71 T N 4.867 119.199 114.554 -0.370 0.000 2.842 71 T HA 0.440 4.790 4.350 0.000 0.000 0.308 71 T C -2.746 171.701 174.700 -0.421 0.000 1.041 71 T CA -1.133 60.709 62.100 -0.430 0.000 0.964 71 T CB 1.007 69.767 68.868 -0.179 0.000 0.972 71 T HN 0.449 nan 8.240 nan 0.000 0.460 72 P HA 0.241 nan 4.420 nan 0.000 0.271 72 P C -0.197 177.119 177.300 0.026 0.000 1.218 72 P CA -0.162 62.825 63.100 -0.188 0.000 0.780 72 P CB 0.709 32.355 31.700 -0.091 0.000 0.901 73 T N -2.517 112.139 114.554 0.171 0.000 2.864 73 T HA 0.243 4.593 4.350 0.000 0.000 0.289 73 T C 0.988 175.779 174.700 0.153 0.000 1.082 73 T CA -0.685 61.488 62.100 0.122 0.000 1.009 73 T CB 1.751 70.684 68.868 0.109 0.000 1.234 73 T HN 0.432 nan 8.240 nan 0.000 0.526 74 E N 0.038 120.297 120.200 0.099 0.000 2.072 74 E HA -0.116 4.234 4.350 0.000 0.000 0.191 74 E C 1.303 177.959 176.600 0.093 0.000 0.985 74 E CA 0.854 57.304 56.400 0.084 0.000 0.801 74 E CB 0.086 29.817 29.700 0.051 0.000 0.750 74 E HN 0.438 nan 8.360 nan 0.000 0.452 75 K N 0.564 121.018 120.400 0.090 0.000 2.352 75 K HA 0.091 4.411 4.320 0.000 0.000 0.194 75 K C -0.115 176.535 176.600 0.084 0.000 1.038 75 K CA 0.075 56.405 56.287 0.072 0.000 1.023 75 K CB 0.353 32.881 32.500 0.047 0.000 0.840 75 K HN 0.091 nan 8.250 nan 0.000 0.519 76 D N 2.602 123.081 120.400 0.131 0.000 2.351 76 D HA 0.088 4.728 4.640 0.000 0.000 0.251 76 D C -0.120 176.275 176.300 0.160 0.000 1.137 76 D CA 0.364 54.423 54.000 0.099 0.000 0.879 76 D CB 1.030 41.911 40.800 0.135 0.000 1.181 76 D HN 0.030 nan 8.370 nan 0.000 0.448 77 E N 1.495 121.688 120.200 -0.012 0.000 2.179 77 E HA 0.383 4.733 4.350 0.000 0.000 0.275 77 E C -0.827 175.707 176.600 -0.110 0.000 0.945 77 E CA -0.677 55.770 56.400 0.078 0.000 0.792 77 E CB 1.491 31.218 29.700 0.046 0.000 1.125 77 E HN 0.338 nan 8.360 nan 0.000 0.397 78 Y N 0.268 120.732 120.300 0.274 0.000 2.536 78 Y HA 0.701 5.251 4.550 0.000 0.000 0.347 78 Y C -0.000 176.000 175.900 0.167 0.000 1.000 78 Y CA -0.757 57.443 58.100 0.167 0.000 1.051 78 Y CB 2.310 40.796 38.460 0.043 0.000 1.259 78 Y HN 0.618 nan 8.280 nan 0.000 0.468 79 A N 0.354 123.302 122.820 0.213 0.000 2.602 79 A HA 0.698 5.018 4.320 0.000 0.000 0.290 79 A C -1.865 175.761 177.584 0.071 0.000 1.114 79 A CA -0.753 51.370 52.037 0.144 0.000 0.683 79 A CB 1.168 20.221 19.000 0.088 0.000 1.281 79 A HN 0.852 nan 8.150 nan 0.000 0.416 80 c N 0.652 119.281 118.600 0.048 0.000 2.417 80 c HA 0.856 5.426 4.570 0.000 0.000 0.324 80 c C -0.084 173.991 174.090 -0.024 0.000 1.240 80 c CA -0.473 55.850 56.329 -0.009 0.000 1.632 80 c CB 0.627 43.132 42.510 -0.010 0.000 2.241 80 c HN 0.909 nan 8.230 nan 0.000 0.499 81 R N 4.646 125.108 120.500 -0.063 0.000 2.437 81 R HA 0.774 5.114 4.340 0.000 0.000 0.310 81 R C -1.813 174.417 176.300 -0.117 0.000 0.955 81 R CA -0.337 55.722 56.100 -0.068 0.000 0.851 81 R CB 1.472 31.738 30.300 -0.056 0.000 1.161 81 R HN 0.655 nan 8.270 nan 0.000 0.446 82 V N 4.584 124.434 119.914 -0.106 0.000 2.540 82 V HA 0.428 4.548 4.120 0.000 0.000 0.302 82 V C -0.551 175.482 176.094 -0.101 0.000 1.035 82 V CA -0.920 61.291 62.300 -0.148 0.000 0.873 82 V CB 1.931 33.657 31.823 -0.162 0.000 0.992 82 V HN 0.761 nan 8.190 nan 0.000 0.428 83 N N 2.308 120.944 118.700 -0.107 0.000 2.272 83 N HA 0.558 5.298 4.740 0.000 0.000 0.305 83 N C -1.457 174.043 175.510 -0.016 0.000 1.103 83 N CA -0.411 52.605 53.050 -0.055 0.000 0.791 83 N CB 2.196 40.647 38.487 -0.060 0.000 1.356 83 N HN 0.908 nan 8.380 nan 0.000 0.486 84 H N 0.749 119.759 119.070 -0.100 0.000 3.042 84 H HA 0.120 4.676 4.556 0.000 0.000 0.346 84 H C 0.179 175.488 175.328 -0.033 0.000 1.294 84 H CA -0.436 55.560 56.048 -0.086 0.000 1.141 84 H CB 1.652 31.349 29.762 -0.108 0.000 1.872 84 H HN 0.251 nan 8.280 nan 0.000 0.541 85 V N 2.662 122.241 119.914 -0.559 0.000 2.546 85 V HA -0.241 3.879 4.120 0.000 0.000 0.254 85 V C 2.119 178.175 176.094 -0.063 0.000 1.076 85 V CA 3.189 65.332 62.300 -0.263 0.000 1.087 85 V CB -0.654 31.012 31.823 -0.262 0.000 0.674 85 V HN 0.901 nan 8.190 nan 0.000 0.470 86 T N -2.230 112.383 114.554 0.099 0.000 3.085 86 T HA 0.147 4.497 4.350 0.000 0.000 0.263 86 T C 0.563 175.330 174.700 0.111 0.000 1.127 86 T CA 0.250 62.452 62.100 0.170 0.000 1.103 86 T CB -0.356 68.692 68.868 0.299 0.000 0.921 86 T HN 0.373 nan 8.240 nan 0.000 0.510 87 L N 2.369 123.646 121.223 0.091 0.000 2.282 87 L HA 0.422 4.762 4.340 0.000 0.000 0.288 87 L C 1.451 178.334 176.870 0.022 0.000 1.033 87 L CA -0.695 54.176 54.840 0.053 0.000 0.807 87 L CB 1.790 43.879 42.059 0.049 0.000 1.209 87 L HN 0.153 nan 8.230 nan 0.000 0.423 88 S N 1.247 116.957 115.700 0.017 0.000 2.470 88 S HA 0.064 4.534 4.470 0.000 0.000 0.225 88 S C 0.560 175.160 174.600 0.001 0.000 1.006 88 S CA 0.152 58.356 58.200 0.007 0.000 0.934 88 S CB 0.172 63.377 63.200 0.009 0.000 0.778 88 S HN 0.724 nan 8.310 nan 0.000 0.517 89 Q N 0.492 120.293 119.800 0.002 0.000 2.495 89 Q HA 0.518 4.858 4.340 0.000 0.000 0.287 89 Q C -3.079 172.917 176.000 -0.007 0.000 1.078 89 Q CA -2.605 53.195 55.803 -0.004 0.000 0.793 89 Q CB 1.970 30.706 28.738 -0.003 0.000 1.459 89 Q HN 0.050 nan 8.270 nan 0.000 0.422 90 P HA -0.015 nan 4.420 nan 0.000 0.265 90 P C -1.257 176.034 177.300 -0.015 0.000 1.193 90 P CA 0.031 63.118 63.100 -0.022 0.000 0.765 90 P CB 0.425 32.108 31.700 -0.028 0.000 0.823 91 K N 3.758 124.147 120.400 -0.019 0.000 2.234 91 K HA 0.434 4.754 4.320 0.000 0.000 0.277 91 K C -0.934 175.658 176.600 -0.012 0.000 1.038 91 K CA -0.178 56.103 56.287 -0.010 0.000 0.888 91 K CB -0.121 32.374 32.500 -0.008 0.000 1.091 91 K HN 0.330 nan 8.250 nan 0.000 0.467 92 I N 5.112 125.683 120.570 0.001 0.000 2.382 92 I HA 0.293 4.463 4.170 0.000 0.000 0.286 92 I C -0.941 175.193 176.117 0.029 0.000 1.002 92 I CA -1.139 60.167 61.300 0.009 0.000 1.135 92 I CB 1.859 39.865 38.000 0.009 0.000 1.288 92 I HN 0.234 nan 8.210 nan 0.000 0.448 93 V N 6.799 126.739 119.914 0.043 0.000 2.409 93 V HA 0.325 4.445 4.120 0.000 0.000 0.291 93 V C 0.108 176.265 176.094 0.104 0.000 1.020 93 V CA -0.978 61.364 62.300 0.070 0.000 0.848 93 V CB 1.537 33.408 31.823 0.080 0.000 0.990 93 V HN 0.611 nan 8.190 nan 0.000 0.430 94 K N 3.324 123.790 120.400 0.110 0.000 2.298 94 K HA 0.165 4.485 4.320 0.000 0.000 0.280 94 K C -0.473 176.261 176.600 0.224 0.000 1.032 94 K CA -0.457 55.921 56.287 0.151 0.000 0.958 94 K CB 1.124 33.685 32.500 0.103 0.000 0.978 94 K HN 0.682 nan 8.250 nan 0.000 0.472 95 W N 4.415 125.771 121.300 0.093 0.000 2.308 95 W HA -0.000 4.660 4.660 -0.000 0.000 0.324 95 W C -0.389 176.198 176.519 0.113 0.000 1.387 95 W CA 0.066 57.475 57.345 0.106 0.000 1.250 95 W CB 0.294 29.822 29.460 0.113 0.000 1.257 95 W HN 0.443 nan 8.180 nan 0.000 0.554 96 D N 5.884 126.094 120.400 -0.316 0.000 2.408 96 D HA 0.149 4.789 4.640 0.000 0.000 0.243 96 D C 1.317 177.205 176.300 -0.687 0.000 1.075 96 D CA -0.544 53.208 54.000 -0.413 0.000 0.832 96 D CB 1.259 41.971 40.800 -0.145 0.000 1.162 96 D HN 0.675 nan 8.370 nan 0.000 0.515 97 R N 2.436 122.406 120.500 -0.884 0.000 2.237 97 R HA -0.012 4.329 4.340 0.000 0.000 0.219 97 R C -0.046 176.154 176.300 -0.166 0.000 1.080 97 R CA 0.870 56.585 56.100 -0.643 0.000 0.995 97 R CB 0.024 29.988 30.300 -0.559 0.000 0.875 97 R HN 0.259 nan 8.270 nan 0.000 0.462 98 D N 0.391 120.699 120.400 -0.153 0.000 2.319 98 D HA 0.117 4.757 4.640 0.000 0.000 0.230 98 D C 0.473 176.763 176.300 -0.017 0.000 1.094 98 D CA 0.591 54.557 54.000 -0.056 0.000 0.856 98 D CB 0.253 41.018 40.800 -0.058 0.000 0.915 98 D HN 0.333 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.602 119.600 0.004 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.329 55.300 0.049 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411