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 1hhg_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 0.000 176.295 176.300 -0.008 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 1 I N 2.069 122.622 120.570 -0.029 0.000 2.472 1 I HA 0.369 4.539 4.170 -0.001 0.000 0.290 1 I C -0.479 175.676 176.117 0.062 0.000 1.016 1 I CA -0.201 61.086 61.300 -0.023 0.000 1.348 1 I CB 1.562 39.484 38.000 -0.130 0.000 1.417 1 I HN 0.685 nan 8.210 nan 0.000 0.521 2 Q N 6.591 126.454 119.800 0.106 0.000 2.275 2 Q HA 0.441 4.781 4.340 -0.001 0.000 0.258 2 Q C -1.287 174.834 176.000 0.203 0.000 0.960 2 Q CA -0.732 55.180 55.803 0.183 0.000 0.801 2 Q CB 2.771 31.580 28.738 0.119 0.000 1.302 2 Q HN 0.568 nan 8.270 nan 0.000 0.433 3 R N 1.150 121.831 120.500 0.303 0.000 2.534 3 R HA 0.476 4.816 4.340 -0.001 0.000 0.301 3 R C -0.693 175.763 176.300 0.260 0.000 0.961 3 R CA -0.606 55.638 56.100 0.241 0.000 0.871 3 R CB 2.021 32.455 30.300 0.224 0.000 1.170 3 R HN 0.431 nan 8.270 nan 0.000 0.446 4 T N 4.621 119.283 114.554 0.179 0.000 2.884 4 T HA 0.173 4.523 4.350 -0.001 0.000 0.298 4 T C -2.086 172.660 174.700 0.076 0.000 0.998 4 T CA -1.172 61.006 62.100 0.129 0.000 1.124 4 T CB 0.731 69.660 68.868 0.101 0.000 0.931 4 T HN 0.328 nan 8.240 nan 0.000 0.531 5 P HA 0.215 nan 4.420 nan 0.000 0.276 5 P C -0.452 176.869 177.300 0.035 0.000 1.243 5 P CA -0.473 62.639 63.100 0.021 0.000 0.768 5 P CB 0.639 32.210 31.700 -0.216 0.000 0.856 6 K N 3.257 123.702 120.400 0.075 0.000 2.237 6 K HA 0.460 4.780 4.320 -0.001 0.000 0.270 6 K C 0.185 176.821 176.600 0.061 0.000 1.015 6 K CA -0.339 55.989 56.287 0.068 0.000 0.949 6 K CB 0.545 33.094 32.500 0.081 0.000 0.976 6 K HN 0.457 nan 8.250 nan 0.000 0.472 7 I N 1.991 122.609 120.570 0.080 0.000 2.533 7 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 7 I C -0.729 175.494 176.117 0.176 0.000 1.056 7 I CA -0.682 60.677 61.300 0.097 0.000 1.057 7 I CB 2.085 40.113 38.000 0.047 0.000 1.240 7 I HN 0.415 nan 8.210 nan 0.000 0.423 8 Q N 4.963 124.934 119.800 0.284 0.000 2.292 8 Q HA 0.522 4.862 4.340 -0.001 0.000 0.270 8 Q C -1.353 174.905 176.000 0.429 0.000 1.024 8 Q CA -0.634 55.399 55.803 0.382 0.000 0.768 8 Q CB 3.632 32.649 28.738 0.465 0.000 1.250 8 Q HN 0.503 nan 8.270 nan 0.000 0.447 9 V N 4.806 124.925 119.914 0.342 0.000 2.417 9 V HA 0.742 4.861 4.120 -0.001 0.000 0.291 9 V C -1.694 174.613 176.094 0.355 0.000 1.024 9 V CA -0.113 62.291 62.300 0.174 0.000 0.861 9 V CB 0.571 32.466 31.823 0.120 0.000 0.985 9 V HN 0.756 nan 8.190 nan 0.000 0.436 10 Y N 2.689 123.054 120.300 0.108 0.000 2.853 10 Y HA 0.866 5.416 4.550 -0.000 0.000 0.326 10 Y C -0.320 175.553 175.900 -0.044 0.000 1.384 10 Y CA -0.632 57.579 58.100 0.186 0.000 1.077 10 Y CB 0.807 39.372 38.460 0.176 0.000 1.395 10 Y HN 0.702 nan 8.280 nan 0.000 0.451 11 S N -0.057 115.791 115.700 0.247 0.000 2.689 11 S HA 0.517 4.986 4.470 -0.001 0.000 0.306 11 S C 0.487 175.217 174.600 0.217 0.000 1.104 11 S CA -0.669 57.600 58.200 0.115 0.000 0.973 11 S CB 2.414 65.774 63.200 0.266 0.000 1.121 11 S HN 0.974 nan 8.310 nan 0.000 0.523 12 R N 0.061 120.629 120.500 0.113 0.000 2.062 12 R HA 0.044 4.383 4.340 -0.001 0.000 0.229 12 R C 0.098 176.331 176.300 -0.112 0.000 1.128 12 R CA 0.947 57.008 56.100 -0.064 0.000 0.960 12 R CB -0.211 29.943 30.300 -0.243 0.000 0.855 12 R HN 0.744 nan 8.270 nan 0.000 0.432 13 H N -0.174 118.990 119.070 0.156 0.000 2.616 13 H HA 0.321 4.877 4.556 -0.001 0.000 0.353 13 H C -2.288 173.130 175.328 0.151 0.000 1.170 13 H CA -2.708 53.413 56.048 0.121 0.000 1.212 13 H CB 1.175 30.992 29.762 0.092 0.000 1.653 13 H HN 0.001 nan 8.280 nan 0.000 0.537 14 P HA -0.085 nan 4.420 nan 0.000 0.259 14 P C -0.694 176.728 177.300 0.204 0.000 1.155 14 P CA 0.390 63.611 63.100 0.202 0.000 0.759 14 P CB 0.216 31.999 31.700 0.137 0.000 0.753 15 A N 4.263 127.239 122.820 0.260 0.000 2.395 15 A HA 0.141 4.460 4.320 -0.001 0.000 0.286 15 A C 0.243 177.915 177.584 0.146 0.000 1.193 15 A CA 0.008 52.204 52.037 0.265 0.000 0.852 15 A CB -0.253 19.058 19.000 0.519 0.000 1.118 15 A HN 0.502 nan 8.150 nan 0.000 0.524 16 E N 2.897 123.144 120.200 0.078 0.000 2.155 16 E HA 0.166 4.516 4.350 -0.001 0.000 0.264 16 E C -0.743 175.868 176.600 0.019 0.000 0.886 16 E CA -0.944 55.480 56.400 0.040 0.000 0.752 16 E CB 1.086 30.796 29.700 0.016 0.000 1.133 16 E HN 0.688 nan 8.360 nan 0.000 0.414 17 N N 1.082 119.801 118.700 0.031 0.000 2.454 17 N HA 0.043 4.782 4.740 -0.001 0.000 0.254 17 N C 1.077 176.584 175.510 -0.005 0.000 1.228 17 N CA 1.265 54.330 53.050 0.026 0.000 0.900 17 N CB 1.116 39.629 38.487 0.043 0.000 1.089 17 N HN 0.886 nan 8.380 nan 0.000 0.449 18 G N 0.685 109.472 108.800 -0.021 0.000 2.205 18 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.261 18 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.261 18 G C -0.088 174.779 174.900 -0.055 0.000 0.980 18 G CA 0.300 45.383 45.100 -0.028 0.000 0.632 18 G HN 0.558 nan 8.290 nan 0.000 0.533 19 K N 0.673 121.025 120.400 -0.080 0.000 2.208 19 K HA 0.614 4.934 4.320 -0.001 0.000 0.247 19 K C 0.000 176.509 176.600 -0.151 0.000 0.953 19 K CA -0.547 55.684 56.287 -0.093 0.000 0.837 19 K CB 1.665 34.120 32.500 -0.074 0.000 1.131 19 K HN 0.096 nan 8.250 nan 0.000 0.431 20 S N 1.792 117.417 115.700 -0.125 0.000 2.549 20 S HA 0.090 4.560 4.470 -0.001 0.000 0.283 20 S C 0.005 174.551 174.600 -0.090 0.000 1.320 20 S CA -0.195 57.922 58.200 -0.137 0.000 1.058 20 S CB 0.109 63.260 63.200 -0.083 0.000 0.882 20 S HN 0.590 nan 8.310 nan 0.000 0.498 21 N N 0.216 118.849 118.700 -0.112 0.000 3.344 21 N HA 0.517 5.257 4.740 -0.001 0.000 0.296 21 N C -2.119 173.520 175.510 0.215 0.000 1.571 21 N CA -0.778 52.355 53.050 0.138 0.000 0.844 21 N CB 0.601 39.085 38.487 -0.005 0.000 1.718 21 N HN 0.365 nan 8.380 nan 0.000 0.589 22 F N 0.722 120.791 119.950 0.198 0.000 2.507 22 F HA 0.489 5.016 4.527 -0.001 0.000 0.325 22 F C -0.057 175.738 175.800 -0.008 0.000 1.116 22 F CA -0.764 57.328 58.000 0.153 0.000 0.930 22 F CB 1.482 40.502 39.000 0.032 0.000 1.146 22 F HN 0.251 nan 8.300 nan 0.000 0.447 23 L N 5.585 126.682 121.223 -0.210 0.000 2.312 23 L HA 0.377 4.716 4.340 -0.001 0.000 0.287 23 L C -0.493 176.133 176.870 -0.406 0.000 1.091 23 L CA -0.039 54.311 54.840 -0.817 0.000 0.846 23 L CB -0.750 40.456 42.059 -1.422 0.000 1.219 23 L HN 0.410 nan 8.230 nan 0.000 0.439 24 N N 3.571 121.991 118.700 -0.468 0.000 2.508 24 N HA 0.352 5.091 4.740 -0.001 0.000 0.285 24 N C -0.996 174.227 175.510 -0.477 0.000 1.144 24 N CA -0.328 52.440 53.050 -0.470 0.000 0.978 24 N CB 1.565 39.544 38.487 -0.846 0.000 1.180 24 N HN 0.596 nan 8.380 nan 0.000 0.484 25 c N 3.336 121.845 118.600 -0.152 0.000 2.789 25 c HA 0.327 4.896 4.570 -0.001 0.000 0.324 25 c C -1.152 173.070 174.090 0.219 0.000 1.042 25 c CA -0.820 55.510 56.329 0.001 0.000 1.396 25 c CB -1.459 41.039 42.510 -0.020 0.000 1.870 25 c HN 0.665 nan 8.230 nan 0.000 0.470 26 Y N 6.466 126.873 120.300 0.178 0.000 2.383 26 Y HA 0.570 5.119 4.550 -0.001 0.000 0.344 26 Y C 0.058 176.111 175.900 0.256 0.000 0.986 26 Y CA -0.343 57.930 58.100 0.288 0.000 1.175 26 Y CB 1.073 39.771 38.460 0.396 0.000 1.152 26 Y HN 0.647 nan 8.280 nan 0.000 0.511 27 V N 3.627 123.532 119.914 -0.015 0.000 2.483 27 V HA 0.909 5.028 4.120 -0.001 0.000 0.295 27 V C -0.432 175.639 176.094 -0.039 0.000 1.035 27 V CA -0.417 61.864 62.300 -0.031 0.000 0.896 27 V CB 0.905 32.676 31.823 -0.086 0.000 0.986 27 V HN 0.830 nan 8.190 nan 0.000 0.447 28 S N 1.399 117.118 115.700 0.032 0.000 2.607 28 S HA 0.876 5.345 4.470 -0.001 0.000 0.273 28 S C 0.584 175.279 174.600 0.159 0.000 1.148 28 S CA 0.015 58.229 58.200 0.023 0.000 0.833 28 S CB 1.343 64.412 63.200 -0.220 0.000 1.130 28 S HN 2.557 nan 8.310 nan 0.000 0.470 29 G N 0.157 108.992 108.800 0.059 0.000 2.176 29 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.253 29 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.253 29 G C -0.138 174.833 174.900 0.120 0.000 0.979 29 G CA 0.319 45.466 45.100 0.078 0.000 0.641 29 G HN 1.579 nan 8.290 nan 0.000 0.530 30 F N 0.010 119.983 119.950 0.038 0.000 2.370 30 F HA 0.898 5.425 4.527 -0.001 0.000 0.319 30 F C 0.276 176.216 175.800 0.232 0.000 1.129 30 F CA -1.541 56.468 58.000 0.015 0.000 1.109 30 F CB 0.955 39.753 39.000 -0.337 0.000 1.262 30 F HN 0.198 nan 8.300 nan 0.000 0.534 31 H N 0.559 119.943 119.070 0.524 0.000 3.140 31 H HA 0.270 4.826 4.556 -0.001 0.000 0.336 31 H C -3.025 172.600 175.328 0.494 0.000 1.142 31 H CA -1.500 54.840 56.048 0.486 0.000 1.308 31 H CB 2.778 32.676 29.762 0.227 0.000 1.970 31 H HN 0.470 nan 8.280 nan 0.000 0.521 32 P HA -0.005 nan 4.420 nan 0.000 0.272 32 P C 0.690 178.174 177.300 0.307 0.000 1.254 32 P CA 0.070 63.351 63.100 0.302 0.000 0.795 32 P CB 0.895 32.721 31.700 0.210 0.000 1.022 33 S N -0.837 114.830 115.700 -0.055 0.000 2.372 33 S HA -0.181 4.289 4.470 -0.001 0.000 0.227 33 S C 0.749 175.368 174.600 0.032 0.000 1.044 33 S CA 1.158 59.137 58.200 -0.368 0.000 1.050 33 S CB -1.204 61.555 63.200 -0.735 0.000 0.901 33 S HN 0.547 nan 8.310 nan 0.000 0.447 34 D N 1.737 122.146 120.400 0.015 0.000 2.570 34 D HA 0.260 4.899 4.640 -0.001 0.000 0.243 34 D C -0.463 175.872 176.300 0.058 0.000 1.171 34 D CA 0.880 54.881 54.000 0.002 0.000 0.879 34 D CB 0.186 40.966 40.800 -0.034 0.000 1.143 34 D HN 0.329 nan 8.370 nan 0.000 0.511 35 I N 1.632 122.179 120.570 -0.039 0.000 2.842 35 I HA 0.161 4.331 4.170 -0.001 0.000 0.297 35 I C -1.304 174.718 176.117 -0.157 0.000 1.380 35 I CA -0.637 60.584 61.300 -0.131 0.000 1.018 35 I CB 2.026 39.700 38.000 -0.545 0.000 1.311 35 I HN 0.128 nan 8.210 nan 0.000 0.439 36 E N 5.673 125.768 120.200 -0.174 0.000 2.187 36 E HA 0.635 4.985 4.350 -0.001 0.000 0.268 36 E C -1.574 174.857 176.600 -0.282 0.000 0.896 36 E CA -0.808 55.486 56.400 -0.178 0.000 0.766 36 E CB 2.918 32.546 29.700 -0.120 0.000 1.142 36 E HN 0.267 nan 8.360 nan 0.000 0.408 37 V N 3.256 122.925 119.914 -0.408 0.000 2.612 37 V HA 0.271 4.390 4.120 -0.001 0.000 0.301 37 V C -0.876 174.943 176.094 -0.459 0.000 1.059 37 V CA -0.898 61.055 62.300 -0.578 0.000 0.886 37 V CB 2.041 33.164 31.823 -1.167 0.000 1.007 37 V HN 0.663 nan 8.190 nan 0.000 0.426 38 D N 3.914 124.153 120.400 -0.269 0.000 2.342 38 D HA 0.602 5.242 4.640 -0.001 0.000 0.243 38 D C -0.721 175.508 176.300 -0.119 0.000 1.019 38 D CA -0.340 53.571 54.000 -0.148 0.000 0.864 38 D CB 3.039 43.787 40.800 -0.086 0.000 1.315 38 D HN 0.301 nan 8.370 nan 0.000 0.468 39 L N 1.968 123.152 121.223 -0.065 0.000 2.295 39 L HA 0.468 4.807 4.340 -0.001 0.000 0.285 39 L C -0.422 176.447 176.870 -0.001 0.000 1.035 39 L CA -0.676 54.137 54.840 -0.045 0.000 0.806 39 L CB 1.073 43.099 42.059 -0.056 0.000 1.214 39 L HN 0.120 nan 8.230 nan 0.000 0.426 40 L N 3.732 124.974 121.223 0.032 0.000 2.346 40 L HA 0.548 4.888 4.340 -0.001 0.000 0.274 40 L C -0.390 176.531 176.870 0.085 0.000 1.007 40 L CA -0.661 54.204 54.840 0.041 0.000 0.818 40 L CB 1.955 44.024 42.059 0.017 0.000 1.284 40 L HN 0.471 nan 8.230 nan 0.000 0.424 41 K N 3.137 123.554 120.400 0.028 0.000 2.425 41 K HA 0.300 4.619 4.320 -0.001 0.000 0.259 41 K C -0.478 176.036 176.600 -0.144 0.000 0.978 41 K CA -0.437 55.775 56.287 -0.124 0.000 0.883 41 K CB 0.539 33.040 32.500 0.001 0.000 1.110 41 K HN 0.644 nan 8.250 nan 0.000 0.436 42 N N 3.560 122.141 118.700 -0.198 0.000 2.738 42 N HA -0.222 4.518 4.740 -0.001 0.000 0.249 42 N C 0.595 176.071 175.510 -0.056 0.000 1.047 42 N CA 1.405 54.386 53.050 -0.115 0.000 0.707 42 N CB -1.239 37.183 38.487 -0.110 0.000 0.937 42 N HN 1.115 nan 8.380 nan 0.000 0.545 43 G N -0.245 108.533 108.800 -0.037 0.000 2.990 43 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.225 43 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.225 43 G C -0.043 174.847 174.900 -0.016 0.000 1.304 43 G CA 0.751 45.840 45.100 -0.020 0.000 0.816 43 G HN 0.697 nan 8.290 nan 0.000 0.528 44 E N 1.555 121.744 120.200 -0.019 0.000 2.467 44 E HA 0.219 4.569 4.350 -0.001 0.000 0.264 44 E C 0.537 177.136 176.600 -0.003 0.000 1.020 44 E CA -0.303 56.091 56.400 -0.011 0.000 0.945 44 E CB 0.250 29.943 29.700 -0.012 0.000 0.942 44 E HN 0.469 nan 8.360 nan 0.000 0.449 45 R N 4.768 125.268 120.500 -0.001 0.000 2.221 45 R HA 0.233 4.573 4.340 -0.001 0.000 0.327 45 R C -0.303 176.003 176.300 0.011 0.000 1.033 45 R CA -0.514 55.587 56.100 0.001 0.000 0.887 45 R CB 0.443 30.740 30.300 -0.006 0.000 1.057 45 R HN 0.518 nan 8.270 nan 0.000 0.455 46 I N 4.270 124.851 120.570 0.019 0.000 2.496 46 I HA -0.030 4.140 4.170 -0.001 0.000 0.285 46 I C 1.325 177.451 176.117 0.014 0.000 1.080 46 I CA 0.279 61.594 61.300 0.026 0.000 1.404 46 I CB 1.265 39.286 38.000 0.034 0.000 1.403 46 I HN 0.688 nan 8.210 nan 0.000 0.539 47 E N 3.530 123.737 120.200 0.013 0.000 2.127 47 E HA -0.013 4.337 4.350 -0.001 0.000 0.191 47 E C 0.684 177.287 176.600 0.005 0.000 0.964 47 E CA 0.436 56.842 56.400 0.009 0.000 0.832 47 E CB 0.303 30.007 29.700 0.008 0.000 0.790 47 E HN 0.263 nan 8.360 nan 0.000 0.465 48 K N 2.308 122.707 120.400 -0.002 0.000 2.142 48 K HA 0.173 4.493 4.320 -0.001 0.000 0.250 48 K C -1.272 175.310 176.600 -0.030 0.000 1.148 48 K CA -0.155 56.123 56.287 -0.014 0.000 1.040 48 K CB -0.185 32.307 32.500 -0.012 0.000 1.569 48 K HN -0.122 nan 8.250 nan 0.000 0.361 49 V N 3.361 123.257 119.914 -0.031 0.000 2.409 49 V HA 0.269 4.388 4.120 -0.001 0.000 0.291 49 V C 0.157 176.157 176.094 -0.157 0.000 1.020 49 V CA -0.923 61.344 62.300 -0.055 0.000 0.848 49 V CB 1.774 33.624 31.823 0.045 0.000 0.990 49 V HN 0.514 nan 8.190 nan 0.000 0.430 50 E N 2.571 122.499 120.200 -0.454 0.000 2.292 50 E HA 0.679 5.029 4.350 -0.001 0.000 0.258 50 E C -0.690 175.441 176.600 -0.781 0.000 1.115 50 E CA -0.362 55.636 56.400 -0.670 0.000 0.929 50 E CB 1.087 30.240 29.700 -0.911 0.000 1.161 50 E HN 0.974 nan 8.360 nan 0.000 0.453 51 H N -2.999 115.668 119.070 -0.672 0.000 3.046 51 H HA 0.533 5.089 4.556 -0.001 0.000 0.361 51 H C -0.814 174.412 175.328 -0.169 0.000 1.235 51 H CA -0.982 54.705 56.048 -0.602 0.000 1.146 51 H CB 0.598 29.572 29.762 -1.314 0.000 1.859 51 H HN 0.423 nan 8.280 nan 0.000 0.548 52 S N 0.537 116.320 115.700 0.139 0.000 2.633 52 S HA 0.126 4.595 4.470 -0.001 0.000 0.257 52 S C -0.311 174.348 174.600 0.097 0.000 1.265 52 S CA -0.645 57.632 58.200 0.128 0.000 0.980 52 S CB 0.326 63.650 63.200 0.206 0.000 1.017 52 S HN 0.681 nan 8.310 nan 0.000 0.577 53 D N 0.841 121.279 120.400 0.064 0.000 2.264 53 D HA 0.269 4.908 4.640 -0.001 0.000 0.250 53 D C -0.084 176.239 176.300 0.039 0.000 1.113 53 D CA -0.488 53.538 54.000 0.044 0.000 0.871 53 D CB 0.794 41.601 40.800 0.012 0.000 1.167 53 D HN 0.433 nan 8.370 nan 0.000 0.447 54 L N 2.178 123.426 121.223 0.041 0.000 2.628 54 L HA 0.030 4.370 4.340 -0.001 0.000 0.274 54 L C 0.170 177.012 176.870 -0.048 0.000 1.209 54 L CA 0.977 55.817 54.840 0.000 0.000 0.930 54 L CB -0.079 41.970 42.059 -0.017 0.000 1.183 54 L HN 0.285 nan 8.230 nan 0.000 0.492 55 S N 3.932 119.493 115.700 -0.231 0.000 2.740 55 S HA 0.901 5.370 4.470 -0.001 0.000 0.300 55 S C -0.975 173.369 174.600 -0.427 0.000 1.147 55 S CA -0.526 57.434 58.200 -0.401 0.000 0.871 55 S CB 0.926 63.827 63.200 -0.497 0.000 1.173 55 S HN 0.512 nan 8.310 nan 0.000 0.510 56 F N -0.715 119.098 119.950 -0.229 0.000 2.664 56 F HA 0.840 5.367 4.527 -0.001 0.000 0.317 56 F C -0.126 175.718 175.800 0.072 0.000 1.108 56 F CA -0.977 56.920 58.000 -0.171 0.000 0.957 56 F CB 0.809 39.642 39.000 -0.278 0.000 1.365 56 F HN 0.389 nan 8.300 nan 0.000 0.475 57 S N 0.132 116.017 115.700 0.308 0.000 2.738 57 S HA 0.285 4.755 4.470 -0.001 0.000 0.284 57 S C 1.033 175.625 174.600 -0.013 0.000 1.146 57 S CA -0.766 57.535 58.200 0.168 0.000 0.997 57 S CB 1.410 64.678 63.200 0.113 0.000 1.081 57 S HN 0.798 nan 8.310 nan 0.000 0.553 58 K N 0.996 121.327 120.400 -0.115 0.000 2.160 58 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 58 K C 0.720 177.044 176.600 -0.460 0.000 1.047 58 K CA 1.882 58.006 56.287 -0.271 0.000 0.930 58 K CB -0.226 32.170 32.500 -0.173 0.000 0.720 58 K HN 0.673 nan 8.250 nan 0.000 0.450 59 D N -1.795 118.439 120.400 -0.277 0.000 2.336 59 D HA -0.088 4.551 4.640 -0.001 0.000 0.228 59 D C -0.359 175.878 176.300 -0.105 0.000 1.120 59 D CA -0.167 53.707 54.000 -0.210 0.000 0.839 59 D CB -0.738 40.024 40.800 -0.064 0.000 0.932 59 D HN 0.423 nan 8.370 nan 0.000 0.509 60 W N 0.711 121.961 121.300 -0.083 0.000 3.207 60 W HA -0.293 4.367 4.660 -0.000 0.000 0.291 60 W C 0.457 176.766 176.519 -0.349 0.000 1.105 60 W CA 0.448 57.625 57.345 -0.280 0.000 0.612 60 W CB -2.526 26.730 29.460 -0.339 0.000 2.140 60 W HN 0.199 nan 8.180 nan 0.000 1.420 61 S N -0.091 115.582 115.700 -0.045 0.000 2.617 61 S HA 0.711 5.180 4.470 -0.001 0.000 0.269 61 S C -0.281 174.108 174.600 -0.351 0.000 1.292 61 S CA -0.760 57.362 58.200 -0.131 0.000 1.010 61 S CB 1.136 64.326 63.200 -0.016 0.000 0.944 61 S HN 0.053 nan 8.310 nan 0.000 0.536 62 F N 0.994 120.644 119.950 -0.501 0.000 2.403 62 F HA 0.615 5.141 4.527 -0.000 0.000 0.326 62 F C 0.065 175.316 175.800 -0.916 0.000 1.081 62 F CA -0.775 56.777 58.000 -0.747 0.000 1.041 62 F CB 1.055 39.480 39.000 -0.957 0.000 1.234 62 F HN 0.746 nan 8.300 nan 0.000 0.503 63 Y N -0.493 119.696 120.300 -0.185 0.000 2.581 63 Y HA 0.891 5.441 4.550 -0.000 0.000 0.345 63 Y C -1.831 174.189 175.900 0.201 0.000 1.036 63 Y CA -1.852 56.221 58.100 -0.046 0.000 1.042 63 Y CB 1.369 39.787 38.460 -0.070 0.000 1.289 63 Y HN 0.476 nan 8.280 nan 0.000 0.471 64 L N 2.537 124.016 121.223 0.427 0.000 2.506 64 L HA 0.480 4.820 4.340 -0.001 0.000 0.257 64 L C -1.798 175.411 176.870 0.566 0.000 0.964 64 L CA -1.029 54.079 54.840 0.446 0.000 0.836 64 L CB 2.722 45.037 42.059 0.426 0.000 1.384 64 L HN 0.733 nan 8.230 nan 0.000 0.410 65 L N 1.776 123.342 121.223 0.572 0.000 2.313 65 L HA 0.595 4.934 4.340 -0.001 0.000 0.283 65 L C -1.384 175.794 176.870 0.512 0.000 1.013 65 L CA 0.051 55.251 54.840 0.600 0.000 0.816 65 L CB 1.080 43.417 42.059 0.463 0.000 1.236 65 L HN 0.262 nan 8.230 nan 0.000 0.419 66 Y N 4.890 125.360 120.300 0.285 0.000 2.457 66 Y HA 0.690 5.239 4.550 -0.001 0.000 0.333 66 Y C -0.542 175.484 175.900 0.210 0.000 1.119 66 Y CA -0.331 57.874 58.100 0.175 0.000 1.143 66 Y CB 1.649 40.133 38.460 0.041 0.000 1.230 66 Y HN 0.612 nan 8.280 nan 0.000 0.469 67 Y N -1.852 118.545 120.300 0.163 0.000 2.689 67 Y HA 0.760 5.309 4.550 -0.001 0.000 0.333 67 Y C -1.014 174.964 175.900 0.130 0.000 1.208 67 Y CA -1.327 56.833 58.100 0.099 0.000 1.055 67 Y CB 1.723 40.246 38.460 0.105 0.000 1.304 67 Y HN 0.543 nan 8.280 nan 0.000 0.455 68 T N 0.497 115.229 114.554 0.296 0.000 2.977 68 T HA 0.266 4.615 4.350 -0.001 0.000 0.345 68 T C -1.841 172.794 174.700 -0.108 0.000 1.562 68 T CA -0.804 61.346 62.100 0.084 0.000 1.090 68 T CB 1.331 70.170 68.868 -0.048 0.000 1.383 68 T HN 0.771 nan 8.240 nan 0.000 0.484 69 E N 2.553 122.484 120.200 -0.448 0.000 2.384 69 E HA 0.486 4.836 4.350 -0.001 0.000 0.266 69 E C -0.650 175.814 176.600 -0.228 0.000 1.012 69 E CA -0.090 55.827 56.400 -0.805 0.000 0.901 69 E CB 0.509 29.806 29.700 -0.672 0.000 0.967 69 E HN 0.437 nan 8.360 nan 0.000 0.435 70 F N -1.095 118.605 119.950 -0.418 0.000 2.654 70 F HA 0.420 4.947 4.527 -0.001 0.000 0.308 70 F C -1.310 174.361 175.800 -0.214 0.000 1.108 70 F CA -1.060 56.757 58.000 -0.306 0.000 0.957 70 F CB 1.374 40.078 39.000 -0.495 0.000 1.309 70 F HN 0.063 nan 8.300 nan 0.000 0.446 71 T N 4.843 119.181 114.554 -0.361 0.000 2.842 71 T HA 0.438 4.787 4.350 -0.001 0.000 0.308 71 T C -2.792 171.687 174.700 -0.368 0.000 1.041 71 T CA -1.162 60.694 62.100 -0.405 0.000 0.964 71 T CB 1.101 69.876 68.868 -0.154 0.000 0.972 71 T HN 0.472 nan 8.240 nan 0.000 0.460 72 P HA 0.285 nan 4.420 nan 0.000 0.271 72 P C -0.383 176.983 177.300 0.110 0.000 1.218 72 P CA -0.120 62.951 63.100 -0.048 0.000 0.780 72 P CB 0.866 32.601 31.700 0.059 0.000 0.901 73 T N 0.611 115.312 114.554 0.245 0.000 2.883 73 T HA 0.194 4.543 4.350 -0.001 0.000 0.284 73 T C 1.328 176.125 174.700 0.161 0.000 1.041 73 T CA -0.445 61.750 62.100 0.158 0.000 1.007 73 T CB 1.388 70.344 68.868 0.146 0.000 1.220 73 T HN 0.453 nan 8.240 nan 0.000 0.552 74 E N 0.263 120.521 120.200 0.097 0.000 2.250 74 E HA 0.051 4.401 4.350 -0.001 0.000 0.192 74 E C 1.289 177.929 176.600 0.067 0.000 0.986 74 E CA 0.427 56.871 56.400 0.074 0.000 0.849 74 E CB 0.137 29.862 29.700 0.042 0.000 0.797 74 E HN 0.185 nan 8.360 nan 0.000 0.482 75 K N 0.937 121.374 120.400 0.062 0.000 2.262 75 K HA 0.074 4.393 4.320 -0.001 0.000 0.200 75 K C 0.040 176.661 176.600 0.035 0.000 1.049 75 K CA 0.261 56.572 56.287 0.039 0.000 0.979 75 K CB -0.052 32.463 32.500 0.025 0.000 0.773 75 K HN 0.115 nan 8.250 nan 0.000 0.474 76 D N 2.900 123.335 120.400 0.060 0.000 2.434 76 D HA 0.001 4.641 4.640 -0.001 0.000 0.252 76 D C -0.010 176.297 176.300 0.013 0.000 1.185 76 D CA 0.625 54.624 54.000 -0.003 0.000 0.886 76 D CB 0.601 41.435 40.800 0.057 0.000 1.148 76 D HN -0.006 nan 8.370 nan 0.000 0.483 77 E N 2.114 122.243 120.200 -0.118 0.000 2.197 77 E HA 0.272 4.621 4.350 -0.001 0.000 0.281 77 E C -0.694 175.798 176.600 -0.180 0.000 0.995 77 E CA -0.501 55.881 56.400 -0.030 0.000 0.808 77 E CB 1.239 30.926 29.700 -0.020 0.000 1.093 77 E HN 0.362 nan 8.360 nan 0.000 0.394 78 Y N 0.119 120.573 120.300 0.257 0.000 2.570 78 Y HA 0.669 5.219 4.550 -0.001 0.000 0.345 78 Y C 0.172 176.159 175.900 0.145 0.000 1.014 78 Y CA -0.600 57.596 58.100 0.161 0.000 1.063 78 Y CB 2.277 40.781 38.460 0.073 0.000 1.272 78 Y HN 0.612 nan 8.280 nan 0.000 0.477 79 A N 0.025 122.977 122.820 0.219 0.000 2.536 79 A HA 0.656 4.975 4.320 -0.001 0.000 0.293 79 A C -2.026 175.586 177.584 0.047 0.000 1.119 79 A CA -0.722 51.395 52.037 0.133 0.000 0.654 79 A CB 0.960 20.016 19.000 0.094 0.000 1.291 79 A HN 0.793 nan 8.150 nan 0.000 0.439 80 c N 0.403 119.018 118.600 0.025 0.000 2.369 80 c HA 0.822 5.392 4.570 -0.001 0.000 0.322 80 c C -0.009 174.057 174.090 -0.040 0.000 1.258 80 c CA -0.422 55.888 56.329 -0.031 0.000 1.487 80 c CB 0.471 42.961 42.510 -0.034 0.000 2.165 80 c HN 0.847 nan 8.230 nan 0.000 0.483 81 R N 4.565 125.022 120.500 -0.073 0.000 2.295 81 R HA 0.780 5.119 4.340 -0.001 0.000 0.324 81 R C -1.499 174.729 176.300 -0.119 0.000 0.968 81 R CA -0.269 55.788 56.100 -0.071 0.000 0.837 81 R CB 1.190 31.455 30.300 -0.058 0.000 1.133 81 R HN 0.649 nan 8.270 nan 0.000 0.450 82 V N 3.862 123.709 119.914 -0.112 0.000 2.769 82 V HA 0.478 4.597 4.120 -0.001 0.000 0.312 82 V C -0.798 175.231 176.094 -0.108 0.000 1.061 82 V CA -0.923 61.283 62.300 -0.156 0.000 0.931 82 V CB 2.126 33.849 31.823 -0.168 0.000 1.010 82 V HN 0.811 nan 8.190 nan 0.000 0.433 83 N N 1.643 120.275 118.700 -0.112 0.000 2.264 83 N HA 0.545 5.285 4.740 -0.001 0.000 0.288 83 N C -1.395 174.110 175.510 -0.009 0.000 1.094 83 N CA -0.490 52.528 53.050 -0.053 0.000 0.817 83 N CB 1.823 40.274 38.487 -0.060 0.000 1.604 83 N HN 0.913 nan 8.380 nan 0.000 0.473 84 H N 1.297 120.308 119.070 -0.099 0.000 3.037 84 H HA 0.181 4.737 4.556 -0.001 0.000 0.336 84 H C 0.651 175.959 175.328 -0.034 0.000 1.323 84 H CA -0.387 55.609 56.048 -0.086 0.000 1.159 84 H CB 1.386 31.088 29.762 -0.100 0.000 1.882 84 H HN 0.269 nan 8.280 nan 0.000 0.535 85 V N 0.564 120.246 119.914 -0.387 0.000 2.380 85 V HA -0.250 3.869 4.120 -0.001 0.000 0.251 85 V C 2.147 178.203 176.094 -0.063 0.000 1.063 85 V CA 2.549 64.729 62.300 -0.200 0.000 1.055 85 V CB -1.799 29.892 31.823 -0.219 0.000 0.657 85 V HN 0.839 nan 8.190 nan 0.000 0.455 86 T N -0.655 113.907 114.554 0.012 0.000 2.833 86 T HA 0.028 4.378 4.350 -0.001 0.000 0.269 86 T C 0.775 175.522 174.700 0.078 0.000 1.054 86 T CA 0.880 63.045 62.100 0.108 0.000 1.135 86 T CB -0.744 68.281 68.868 0.261 0.000 0.869 86 T HN 0.469 nan 8.240 nan 0.000 0.466 87 L N 2.576 123.843 121.223 0.073 0.000 2.305 87 L HA 0.328 4.667 4.340 -0.001 0.000 0.281 87 L C 1.740 178.623 176.870 0.022 0.000 1.085 87 L CA -0.578 54.290 54.840 0.047 0.000 0.813 87 L CB 1.382 43.467 42.059 0.043 0.000 1.157 87 L HN 0.201 nan 8.230 nan 0.000 0.436 88 S N 1.684 117.395 115.700 0.017 0.000 2.423 88 S HA -0.102 4.368 4.470 -0.001 0.000 0.231 88 S C 0.420 175.022 174.600 0.002 0.000 1.014 88 S CA 0.398 58.603 58.200 0.008 0.000 0.965 88 S CB -0.256 62.950 63.200 0.009 0.000 0.785 88 S HN 0.759 nan 8.310 nan 0.000 0.495 89 Q N -0.485 119.316 119.800 0.002 0.000 2.482 89 Q HA 0.587 4.927 4.340 -0.001 0.000 0.286 89 Q C -3.556 172.441 176.000 -0.006 0.000 1.007 89 Q CA -2.570 53.231 55.803 -0.003 0.000 0.801 89 Q CB 0.600 29.337 28.738 -0.002 0.000 1.455 89 Q HN -0.104 nan 8.270 nan 0.000 0.398 90 P HA 0.006 nan 4.420 nan 0.000 0.262 90 P C -1.059 176.230 177.300 -0.018 0.000 1.199 90 P CA -0.043 63.044 63.100 -0.023 0.000 0.763 90 P CB 0.350 32.032 31.700 -0.030 0.000 0.790 91 K N 4.741 125.129 120.400 -0.020 0.000 2.383 91 K HA 0.242 4.562 4.320 -0.001 0.000 0.286 91 K C -0.597 175.994 176.600 -0.016 0.000 1.051 91 K CA 0.265 56.544 56.287 -0.013 0.000 0.974 91 K CB -0.397 32.096 32.500 -0.013 0.000 0.968 91 K HN 0.360 nan 8.250 nan 0.000 0.475 92 I N 4.877 125.446 120.570 -0.003 0.000 2.377 92 I HA 0.303 4.473 4.170 -0.001 0.000 0.293 92 I C -0.781 175.350 176.117 0.022 0.000 0.987 92 I CA -1.294 60.008 61.300 0.004 0.000 1.185 92 I CB 1.881 39.885 38.000 0.007 0.000 1.341 92 I HN 0.216 nan 8.210 nan 0.000 0.455 93 V N 6.521 126.456 119.914 0.036 0.000 2.444 93 V HA 0.330 4.450 4.120 -0.001 0.000 0.294 93 V C 0.012 176.160 176.094 0.092 0.000 1.022 93 V CA -0.936 61.401 62.300 0.062 0.000 0.850 93 V CB 1.752 33.618 31.823 0.071 0.000 0.992 93 V HN 0.657 nan 8.190 nan 0.000 0.426 94 K N 2.652 123.112 120.400 0.101 0.000 2.126 94 K HA 0.272 4.592 4.320 -0.001 0.000 0.257 94 K C -0.642 176.089 176.600 0.217 0.000 1.007 94 K CA -0.539 55.833 56.287 0.140 0.000 0.928 94 K CB 1.252 33.810 32.500 0.096 0.000 1.013 94 K HN 0.650 nan 8.250 nan 0.000 0.473 95 W N 3.062 124.412 121.300 0.084 0.000 2.287 95 W HA 0.092 4.751 4.660 -0.001 0.000 0.313 95 W C -0.604 175.982 176.519 0.113 0.000 1.267 95 W CA -0.216 57.189 57.345 0.100 0.000 1.201 95 W CB 0.458 29.986 29.460 0.114 0.000 1.196 95 W HN 0.419 nan 8.180 nan 0.000 0.536 96 D N 5.253 125.470 120.400 -0.304 0.000 2.492 96 D HA 0.185 4.824 4.640 -0.001 0.000 0.248 96 D C 1.195 177.109 176.300 -0.643 0.000 1.101 96 D CA -0.580 53.182 54.000 -0.397 0.000 0.840 96 D CB 1.398 42.125 40.800 -0.122 0.000 1.209 96 D HN 0.647 nan 8.370 nan 0.000 0.524 97 R N 2.216 122.220 120.500 -0.828 0.000 2.235 97 R HA 0.046 4.386 4.340 -0.001 0.000 0.213 97 R C -0.021 176.214 176.300 -0.108 0.000 1.059 97 R CA 0.850 56.613 56.100 -0.561 0.000 0.997 97 R CB 0.115 30.090 30.300 -0.543 0.000 0.884 97 R HN 0.240 nan 8.270 nan 0.000 0.462 98 D N 0.265 120.599 120.400 -0.110 0.000 2.342 98 D HA 0.183 4.822 4.640 -0.001 0.000 0.221 98 D C 0.317 176.625 176.300 0.014 0.000 1.101 98 D CA 0.419 54.405 54.000 -0.023 0.000 0.837 98 D CB 0.367 41.144 40.800 -0.038 0.000 0.938 98 D HN 0.289 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.627 119.600 0.044 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.347 55.300 0.078 0.000 0.988 99 M CB 0.000 32.637 32.600 0.062 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411