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 1w72_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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.606 32.600 0.011 0.000 1.302 1 I N 4.578 125.139 120.570 -0.015 0.000 2.533 1 I HA 0.128 4.298 4.170 0.000 0.000 0.284 1 I C 0.056 176.197 176.117 0.039 0.000 1.109 1 I CA 0.240 61.538 61.300 -0.004 0.000 1.412 1 I CB 0.731 38.706 38.000 -0.041 0.000 1.396 1 I HN 0.602 nan 8.210 nan 0.000 0.543 2 Q N 7.210 127.062 119.800 0.088 0.000 2.337 2 Q HA 0.583 4.923 4.340 0.000 0.000 0.266 2 Q C -0.937 175.171 176.000 0.180 0.000 1.023 2 Q CA -0.892 55.015 55.803 0.174 0.000 0.829 2 Q CB 2.563 31.400 28.738 0.164 0.000 1.306 2 Q HN 0.550 nan 8.270 nan 0.000 0.449 3 R N 1.027 121.679 120.500 0.255 0.000 2.480 3 R HA 0.379 4.720 4.340 0.000 0.000 0.306 3 R C -0.491 175.918 176.300 0.181 0.000 0.958 3 R CA -0.608 55.608 56.100 0.193 0.000 0.861 3 R CB 2.043 32.447 30.300 0.173 0.000 1.171 3 R HN 0.425 nan 8.270 nan 0.000 0.445 4 T N 4.013 118.636 114.554 0.114 0.000 2.897 4 T HA 0.277 4.627 4.350 0.000 0.000 0.294 4 T C -2.084 172.622 174.700 0.009 0.000 1.004 4 T CA -1.698 60.425 62.100 0.039 0.000 1.106 4 T CB 0.695 69.600 68.868 0.062 0.000 0.949 4 T HN 0.327 nan 8.240 nan 0.000 0.520 5 P HA 0.267 nan 4.420 nan 0.000 0.275 5 P C -0.842 176.456 177.300 -0.002 0.000 1.228 5 P CA -0.403 62.674 63.100 -0.038 0.000 0.786 5 P CB 0.636 32.138 31.700 -0.330 0.000 0.927 6 K N 2.091 122.520 120.400 0.048 0.000 2.118 6 K HA 0.606 4.926 4.320 0.000 0.000 0.267 6 K C -0.081 176.540 176.600 0.035 0.000 0.991 6 K CA -0.652 55.665 56.287 0.049 0.000 0.916 6 K CB 0.932 33.478 32.500 0.075 0.000 1.041 6 K HN 0.428 nan 8.250 nan 0.000 0.455 7 I N 2.206 122.813 120.570 0.061 0.000 2.478 7 I HA 0.166 4.336 4.170 0.000 0.000 0.287 7 I C -0.792 175.423 176.117 0.163 0.000 1.042 7 I CA -0.630 60.721 61.300 0.086 0.000 1.067 7 I CB 1.989 40.017 38.000 0.046 0.000 1.233 7 I HN 0.408 nan 8.210 nan 0.000 0.431 8 Q N 5.510 125.472 119.800 0.271 0.000 2.325 8 Q HA 0.578 4.918 4.340 0.000 0.000 0.270 8 Q C -1.289 175.000 176.000 0.483 0.000 1.020 8 Q CA -0.766 55.258 55.803 0.368 0.000 0.785 8 Q CB 3.499 32.463 28.738 0.377 0.000 1.259 8 Q HN 0.381 nan 8.270 nan 0.000 0.452 9 V N 4.284 124.445 119.914 0.412 0.000 2.417 9 V HA 0.603 4.723 4.120 0.000 0.000 0.291 9 V C -0.862 175.544 176.094 0.519 0.000 1.024 9 V CA -0.508 61.978 62.300 0.310 0.000 0.861 9 V CB 0.220 32.191 31.823 0.247 0.000 0.985 9 V HN 0.756 nan 8.190 nan 0.000 0.436 10 Y N 1.719 122.145 120.300 0.210 0.000 2.788 10 Y HA 0.762 5.313 4.550 0.000 0.000 0.335 10 Y C -0.315 175.636 175.900 0.086 0.000 1.287 10 Y CA -1.208 57.074 58.100 0.303 0.000 1.068 10 Y CB 1.069 39.662 38.460 0.222 0.000 1.340 10 Y HN 0.498 nan 8.280 nan 0.000 0.449 11 S N 0.077 115.984 115.700 0.344 0.000 2.593 11 S HA 0.463 4.933 4.470 0.000 0.000 0.297 11 S C 0.535 175.281 174.600 0.244 0.000 1.112 11 S CA -0.644 57.664 58.200 0.180 0.000 1.043 11 S CB 2.277 65.681 63.200 0.340 0.000 1.054 11 S HN 0.944 nan 8.310 nan 0.000 0.516 12 R N 0.503 121.088 120.500 0.142 0.000 2.096 12 R HA -0.010 4.330 4.340 0.000 0.000 0.235 12 R C 0.222 176.390 176.300 -0.219 0.000 1.127 12 R CA 1.344 57.429 56.100 -0.024 0.000 0.968 12 R CB -0.049 30.221 30.300 -0.050 0.000 0.861 12 R HN 0.765 nan 8.270 nan 0.000 0.440 13 H N -1.007 118.171 119.070 0.180 0.000 2.731 13 H HA 0.322 4.878 4.556 0.000 0.000 0.368 13 H C -2.401 173.028 175.328 0.170 0.000 1.168 13 H CA -2.707 53.426 56.048 0.142 0.000 1.181 13 H CB 1.522 31.350 29.762 0.110 0.000 1.743 13 H HN -0.060 nan 8.280 nan 0.000 0.547 14 P HA -0.034 nan 4.420 nan 0.000 0.260 14 P C -0.541 176.893 177.300 0.222 0.000 1.172 14 P CA 0.104 63.333 63.100 0.214 0.000 0.760 14 P CB 0.171 31.961 31.700 0.149 0.000 0.773 15 A N 3.597 126.584 122.820 0.279 0.000 2.515 15 A HA 0.092 4.412 4.320 0.000 0.000 0.263 15 A C 0.416 178.099 177.584 0.165 0.000 1.096 15 A CA 0.387 52.609 52.037 0.308 0.000 0.769 15 A CB -0.646 18.642 19.000 0.481 0.000 1.040 15 A HN 0.593 nan 8.150 nan 0.000 0.505 16 E N 3.598 123.859 120.200 0.101 0.000 2.316 16 E HA 0.160 4.510 4.350 0.000 0.000 0.254 16 E C -0.931 175.676 176.600 0.013 0.000 0.902 16 E CA -0.831 55.599 56.400 0.050 0.000 0.801 16 E CB 0.516 30.235 29.700 0.032 0.000 1.270 16 E HN 0.729 nan 8.360 nan 0.000 0.414 17 N N 2.467 121.184 118.700 0.028 0.000 2.294 17 N HA -0.000 4.740 4.740 0.000 0.000 0.263 17 N C 0.934 176.435 175.510 -0.014 0.000 1.281 17 N CA 1.831 54.889 53.050 0.014 0.000 0.846 17 N CB 0.904 39.410 38.487 0.033 0.000 1.061 17 N HN 0.920 nan 8.380 nan 0.000 0.478 18 G N 0.727 109.504 108.800 -0.037 0.000 2.175 18 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 18 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 18 G C 0.136 174.998 174.900 -0.063 0.000 0.982 18 G CA 0.234 45.310 45.100 -0.041 0.000 0.641 18 G HN 0.636 nan 8.290 nan 0.000 0.527 19 K N 0.751 121.097 120.400 -0.091 0.000 2.371 19 K HA 0.607 4.928 4.320 0.000 0.000 0.251 19 K C 0.456 176.961 176.600 -0.158 0.000 0.934 19 K CA -0.046 56.182 56.287 -0.098 0.000 0.798 19 K CB 1.707 34.166 32.500 -0.070 0.000 1.204 19 K HN 0.189 nan 8.250 nan 0.000 0.427 20 S N 2.192 117.807 115.700 -0.141 0.000 2.550 20 S HA 0.002 4.472 4.470 0.000 0.000 0.285 20 S C -0.187 174.320 174.600 -0.154 0.000 1.326 20 S CA 0.360 58.456 58.200 -0.173 0.000 1.037 20 S CB 0.104 63.243 63.200 -0.101 0.000 0.838 20 S HN 0.761 nan 8.310 nan 0.000 0.519 21 N N 0.799 119.383 118.700 -0.194 0.000 3.356 21 N HA 0.362 5.103 4.740 0.000 0.000 0.246 21 N C -2.201 173.359 175.510 0.084 0.000 1.480 21 N CA -0.555 52.513 53.050 0.031 0.000 0.877 21 N CB 0.418 38.841 38.487 -0.105 0.000 1.431 21 N HN 0.510 nan 8.380 nan 0.000 0.500 22 F N 0.888 121.000 119.950 0.269 0.000 2.482 22 F HA 0.527 5.054 4.527 0.000 0.000 0.331 22 F C 0.100 175.904 175.800 0.007 0.000 1.115 22 F CA -0.879 57.234 58.000 0.189 0.000 0.955 22 F CB 1.613 40.667 39.000 0.089 0.000 1.136 22 F HN 0.262 nan 8.300 nan 0.000 0.452 23 L N 4.777 125.821 121.223 -0.299 0.000 2.289 23 L HA 0.531 4.871 4.340 0.000 0.000 0.285 23 L C -1.001 175.633 176.870 -0.393 0.000 1.049 23 L CA -0.217 54.139 54.840 -0.807 0.000 0.804 23 L CB 0.538 41.641 42.059 -1.593 0.000 1.195 23 L HN 0.464 nan 8.230 nan 0.000 0.428 24 N N 3.581 121.982 118.700 -0.499 0.000 2.284 24 N HA 0.432 5.172 4.740 0.000 0.000 0.300 24 N C -1.570 173.684 175.510 -0.426 0.000 1.047 24 N CA -0.318 52.447 53.050 -0.474 0.000 0.821 24 N CB 1.923 39.833 38.487 -0.962 0.000 1.337 24 N HN 0.652 nan 8.380 nan 0.000 0.482 25 c N 3.677 122.230 118.600 -0.077 0.000 2.356 25 c HA 0.436 5.006 4.570 0.000 0.000 0.324 25 c C -0.981 173.286 174.090 0.296 0.000 1.167 25 c CA -0.792 55.588 56.329 0.084 0.000 1.420 25 c CB -1.286 41.260 42.510 0.059 0.000 2.036 25 c HN 0.736 nan 8.230 nan 0.000 0.435 26 Y N 5.454 125.902 120.300 0.247 0.000 2.369 26 Y HA 0.609 5.159 4.550 0.000 0.000 0.337 26 Y C -0.301 175.764 175.900 0.274 0.000 0.961 26 Y CA -0.346 57.947 58.100 0.322 0.000 1.186 26 Y CB 1.011 39.728 38.460 0.429 0.000 1.139 26 Y HN 0.567 nan 8.280 nan 0.000 0.494 27 V N 6.985 126.844 119.914 -0.090 0.000 2.483 27 V HA 0.797 4.917 4.120 0.000 0.000 0.295 27 V C -0.932 175.121 176.094 -0.069 0.000 1.035 27 V CA 0.212 62.451 62.300 -0.102 0.000 0.896 27 V CB 1.580 33.323 31.823 -0.132 0.000 0.986 27 V HN 0.935 nan 8.190 nan 0.000 0.447 28 S N 3.416 119.168 115.700 0.087 0.000 2.643 28 S HA 0.755 5.225 4.470 0.000 0.000 0.270 28 S C 0.449 175.251 174.600 0.337 0.000 1.166 28 S CA -0.005 58.340 58.200 0.241 0.000 0.815 28 S CB 1.220 64.371 63.200 -0.082 0.000 1.139 28 S HN 2.389 nan 8.310 nan 0.000 0.472 29 G N 0.240 109.172 108.800 0.219 0.000 2.153 29 G HA2 -0.185 3.775 3.960 0.000 0.000 0.252 29 G HA3 -0.185 3.775 3.960 0.000 0.000 0.252 29 G C -0.195 174.822 174.900 0.195 0.000 0.994 29 G CA 0.632 45.825 45.100 0.155 0.000 0.698 29 G HN 1.698 nan 8.290 nan 0.000 0.521 30 F N -1.029 118.971 119.950 0.083 0.000 2.483 30 F HA 0.900 5.427 4.527 0.000 0.000 0.329 30 F C 0.013 175.989 175.800 0.294 0.000 1.064 30 F CA -1.631 56.395 58.000 0.044 0.000 0.986 30 F CB 1.617 40.480 39.000 -0.227 0.000 1.218 30 F HN 0.157 nan 8.300 nan 0.000 0.484 31 H N 2.065 121.355 119.070 0.365 0.000 3.154 31 H HA 0.327 4.883 4.556 0.000 0.000 0.330 31 H C -3.083 172.536 175.328 0.486 0.000 1.033 31 H CA -1.398 54.899 56.048 0.414 0.000 1.393 31 H CB 2.958 32.830 29.762 0.183 0.000 1.951 31 H HN 0.489 nan 8.280 nan 0.000 0.466 32 P HA 0.128 nan 4.420 nan 0.000 0.306 32 P C 0.641 178.068 177.300 0.212 0.000 1.309 32 P CA -0.274 62.894 63.100 0.112 0.000 0.759 32 P CB 0.966 32.693 31.700 0.047 0.000 1.314 33 S N -2.748 112.797 115.700 -0.258 0.000 2.496 33 S HA -0.019 4.451 4.470 0.000 0.000 0.224 33 S C 0.677 175.285 174.600 0.013 0.000 0.996 33 S CA 0.258 58.235 58.200 -0.372 0.000 0.927 33 S CB -0.908 61.585 63.200 -1.179 0.000 0.774 33 S HN 0.387 nan 8.310 nan 0.000 0.524 34 D N 1.459 121.848 120.400 -0.018 0.000 2.401 34 D HA 0.382 5.022 4.640 0.000 0.000 0.254 34 D C -0.611 175.730 176.300 0.068 0.000 1.192 34 D CA 0.255 54.248 54.000 -0.011 0.000 0.885 34 D CB 0.087 40.849 40.800 -0.063 0.000 1.147 34 D HN 0.452 nan 8.370 nan 0.000 0.478 35 I N 2.148 122.751 120.570 0.055 0.000 2.787 35 I HA 0.228 4.399 4.170 0.000 0.000 0.294 35 I C -1.276 174.819 176.117 -0.037 0.000 1.365 35 I CA -0.655 60.658 61.300 0.021 0.000 1.029 35 I CB 1.720 39.663 38.000 -0.097 0.000 1.313 35 I HN 0.263 nan 8.210 nan 0.000 0.431 36 E N 5.942 126.093 120.200 -0.083 0.000 2.133 36 E HA 0.568 4.918 4.350 0.000 0.000 0.274 36 E C -1.436 175.024 176.600 -0.234 0.000 0.930 36 E CA -0.699 55.635 56.400 -0.112 0.000 0.770 36 E CB 2.568 32.223 29.700 -0.075 0.000 1.104 36 E HN 0.254 nan 8.360 nan 0.000 0.403 37 V N 3.574 123.251 119.914 -0.394 0.000 2.588 37 V HA 0.344 4.464 4.120 0.000 0.000 0.304 37 V C -0.730 175.106 176.094 -0.429 0.000 1.042 37 V CA -0.852 61.081 62.300 -0.612 0.000 0.877 37 V CB 2.038 32.986 31.823 -1.458 0.000 0.996 37 V HN 0.661 nan 8.190 nan 0.000 0.425 38 D N 3.912 124.153 120.400 -0.265 0.000 2.780 38 D HA 0.552 5.192 4.640 0.000 0.000 0.242 38 D C -0.749 175.483 176.300 -0.113 0.000 1.135 38 D CA -0.306 53.604 54.000 -0.150 0.000 0.859 38 D CB 2.814 43.556 40.800 -0.096 0.000 1.530 38 D HN 0.295 nan 8.370 nan 0.000 0.493 39 L N 1.792 122.969 121.223 -0.077 0.000 2.334 39 L HA 0.510 4.850 4.340 0.000 0.000 0.277 39 L C -0.123 176.733 176.870 -0.023 0.000 1.075 39 L CA -0.594 54.214 54.840 -0.054 0.000 0.804 39 L CB 0.872 42.888 42.059 -0.072 0.000 1.174 39 L HN 0.122 nan 8.230 nan 0.000 0.438 40 L N 3.137 124.363 121.223 0.005 0.000 2.341 40 L HA 0.610 4.950 4.340 0.000 0.000 0.267 40 L C -0.499 176.359 176.870 -0.020 0.000 1.009 40 L CA -0.760 54.076 54.840 -0.006 0.000 0.819 40 L CB 2.192 44.241 42.059 -0.017 0.000 1.323 40 L HN 0.501 nan 8.230 nan 0.000 0.425 41 K N 2.110 122.437 120.400 -0.121 0.000 2.507 41 K HA 0.314 4.634 4.320 0.000 0.000 0.252 41 K C -0.494 175.957 176.600 -0.249 0.000 0.943 41 K CA -0.493 55.572 56.287 -0.370 0.000 0.808 41 K CB 0.902 33.214 32.500 -0.313 0.000 1.142 41 K HN 0.654 nan 8.250 nan 0.000 0.426 42 N N 2.965 121.505 118.700 -0.266 0.000 2.708 42 N HA -0.235 4.505 4.740 0.000 0.000 0.249 42 N C 0.564 176.025 175.510 -0.082 0.000 1.097 42 N CA 1.702 54.668 53.050 -0.141 0.000 0.710 42 N CB -1.177 37.238 38.487 -0.120 0.000 1.032 42 N HN 1.113 nan 8.380 nan 0.000 0.551 43 G N -1.419 107.338 108.800 -0.073 0.000 2.234 43 G HA2 -0.283 3.678 3.960 0.000 0.000 0.235 43 G HA3 -0.283 3.678 3.960 0.000 0.000 0.235 43 G C -0.158 174.718 174.900 -0.040 0.000 0.997 43 G CA 0.470 45.544 45.100 -0.043 0.000 0.623 43 G HN 0.525 nan 8.290 nan 0.000 0.514 44 E N 0.260 120.430 120.200 -0.049 0.000 2.235 44 E HA 0.620 4.970 4.350 0.000 0.000 0.265 44 E C 0.315 176.893 176.600 -0.037 0.000 0.940 44 E CA -1.039 55.338 56.400 -0.038 0.000 0.819 44 E CB 1.354 31.033 29.700 -0.035 0.000 1.206 44 E HN 0.259 nan 8.360 nan 0.000 0.409 45 R N 0.953 121.435 120.500 -0.029 0.000 2.641 45 R HA 0.292 4.632 4.340 0.000 0.000 0.269 45 R C -0.111 176.178 176.300 -0.018 0.000 1.074 45 R CA -0.003 56.082 56.100 -0.025 0.000 1.133 45 R CB 0.375 30.659 30.300 -0.026 0.000 1.029 45 R HN 0.397 nan 8.270 nan 0.000 0.488 46 I N 2.060 122.622 120.570 -0.014 0.000 2.354 46 I HA 0.080 4.250 4.170 0.000 0.000 0.292 46 I C 1.112 177.219 176.117 -0.017 0.000 0.989 46 I CA -0.411 60.885 61.300 -0.006 0.000 1.188 46 I CB 1.801 39.804 38.000 0.006 0.000 1.342 46 I HN 0.539 nan 8.210 nan 0.000 0.457 47 E N 4.994 125.185 120.200 -0.016 0.000 2.112 47 E HA -0.151 4.199 4.350 0.000 0.000 0.190 47 E C 1.677 178.259 176.600 -0.030 0.000 0.979 47 E CA 1.079 57.467 56.400 -0.020 0.000 0.814 47 E CB -0.032 29.659 29.700 -0.016 0.000 0.762 47 E HN 0.645 nan 8.360 nan 0.000 0.460 48 K N 1.171 121.551 120.400 -0.033 0.000 2.439 48 K HA 0.054 4.374 4.320 0.000 0.000 0.197 48 K C 1.152 177.702 176.600 -0.082 0.000 1.041 48 K CA 0.107 56.365 56.287 -0.048 0.000 0.970 48 K CB -0.206 32.272 32.500 -0.036 0.000 0.773 48 K HN -0.101 nan 8.250 nan 0.000 0.479 49 V N 2.345 122.210 119.914 -0.081 0.000 2.780 49 V HA -0.128 3.992 4.120 0.000 0.000 0.301 49 V C -0.159 175.814 176.094 -0.201 0.000 1.168 49 V CA 0.639 62.868 62.300 -0.117 0.000 1.305 49 V CB 0.433 32.235 31.823 -0.035 0.000 0.858 49 V HN 0.536 nan 8.190 nan 0.000 0.502 50 E N 5.862 125.801 120.200 -0.435 0.000 2.320 50 E HA 0.590 4.940 4.350 0.000 0.000 0.264 50 E C -0.551 175.656 176.600 -0.654 0.000 0.923 50 E CA -0.496 55.544 56.400 -0.599 0.000 0.796 50 E CB 1.573 30.862 29.700 -0.684 0.000 1.262 50 E HN 0.933 nan 8.360 nan 0.000 0.428 51 H N -0.863 117.980 119.070 -0.379 0.000 2.894 51 H HA 0.674 5.230 4.556 0.000 0.000 0.368 51 H C -0.642 174.650 175.328 -0.060 0.000 1.181 51 H CA -0.964 54.861 56.048 -0.372 0.000 1.146 51 H CB 1.142 30.322 29.762 -0.971 0.000 1.839 51 H HN 0.499 nan 8.280 nan 0.000 0.557 52 S N 0.767 116.600 115.700 0.222 0.000 2.645 52 S HA 0.085 4.555 4.470 0.000 0.000 0.266 52 S C -0.218 174.461 174.600 0.131 0.000 1.258 52 S CA -0.910 57.404 58.200 0.191 0.000 0.990 52 S CB 0.833 64.141 63.200 0.180 0.000 0.967 52 S HN 0.600 nan 8.310 nan 0.000 0.556 53 D N 1.074 121.530 120.400 0.092 0.000 2.390 53 D HA 0.181 4.822 4.640 0.000 0.000 0.249 53 D C 0.157 176.444 176.300 -0.021 0.000 1.144 53 D CA -0.265 53.760 54.000 0.042 0.000 0.880 53 D CB 0.558 41.379 40.800 0.035 0.000 1.182 53 D HN 0.475 nan 8.370 nan 0.000 0.451 54 L N 2.269 123.459 121.223 -0.056 0.000 2.559 54 L HA 0.055 4.395 4.340 0.000 0.000 0.282 54 L C 0.260 177.082 176.870 -0.079 0.000 1.232 54 L CA 1.143 55.933 54.840 -0.083 0.000 0.885 54 L CB 0.347 42.344 42.059 -0.104 0.000 1.131 54 L HN 0.352 nan 8.230 nan 0.000 0.498 55 S N 3.267 118.850 115.700 -0.195 0.000 2.672 55 S HA 0.839 5.309 4.470 0.000 0.000 0.271 55 S C -1.316 173.063 174.600 -0.367 0.000 1.171 55 S CA -0.357 57.650 58.200 -0.321 0.000 0.817 55 S CB 0.749 63.648 63.200 -0.501 0.000 1.150 55 S HN 0.612 nan 8.310 nan 0.000 0.478 56 F N 0.073 119.838 119.950 -0.308 0.000 2.662 56 F HA 0.843 5.370 4.527 0.000 0.000 0.312 56 F C -0.134 175.726 175.800 0.100 0.000 1.113 56 F CA -0.893 57.015 58.000 -0.153 0.000 0.951 56 F CB 0.879 39.730 39.000 -0.250 0.000 1.344 56 F HN 0.526 nan 8.300 nan 0.000 0.462 57 S N 0.402 116.302 115.700 0.335 0.000 2.694 57 S HA 0.403 4.873 4.470 0.000 0.000 0.278 57 S C 0.773 175.375 174.600 0.004 0.000 1.152 57 S CA -0.909 57.390 58.200 0.165 0.000 1.010 57 S CB 1.123 64.401 63.200 0.131 0.000 1.104 57 S HN 0.648 nan 8.310 nan 0.000 0.547 58 K N 0.883 121.214 120.400 -0.115 0.000 2.113 58 K HA -0.102 4.219 4.320 0.000 0.000 0.208 58 K C 0.665 176.975 176.600 -0.484 0.000 1.047 58 K CA 1.385 57.500 56.287 -0.286 0.000 0.928 58 K CB -0.619 31.760 32.500 -0.201 0.000 0.716 58 K HN 0.593 nan 8.250 nan 0.000 0.446 59 D N -0.945 119.287 120.400 -0.280 0.000 2.332 59 D HA -0.064 4.576 4.640 0.000 0.000 0.244 59 D C -0.057 176.158 176.300 -0.141 0.000 1.136 59 D CA 0.098 53.957 54.000 -0.235 0.000 0.884 59 D CB -0.175 40.581 40.800 -0.073 0.000 0.906 59 D HN 0.286 nan 8.370 nan 0.000 0.520 60 W N -0.304 120.960 121.300 -0.060 0.000 2.303 60 W HA -0.242 4.418 4.660 0.000 0.000 0.267 60 W C 0.583 176.842 176.519 -0.434 0.000 1.054 60 W CA -0.119 57.056 57.345 -0.283 0.000 0.501 60 W CB -2.274 26.964 29.460 -0.370 0.000 2.076 60 W HN -0.103 nan 8.180 nan 0.000 1.317 61 S N 0.617 116.275 115.700 -0.070 0.000 2.523 61 S HA 0.547 5.017 4.470 0.000 0.000 0.275 61 S C 0.131 174.605 174.600 -0.210 0.000 1.281 61 S CA -0.693 57.420 58.200 -0.144 0.000 1.050 61 S CB 0.280 63.479 63.200 -0.002 0.000 0.937 61 S HN 0.081 nan 8.310 nan 0.000 0.492 62 F N 4.000 123.790 119.950 -0.266 0.000 2.406 62 F HA 0.443 4.970 4.527 0.000 0.000 0.327 62 F C 0.194 175.737 175.800 -0.428 0.000 1.153 62 F CA -0.340 57.361 58.000 -0.499 0.000 1.218 62 F CB 0.650 39.077 39.000 -0.954 0.000 1.215 62 F HN 0.598 nan 8.300 nan 0.000 0.570 63 Y N -0.431 119.898 120.300 0.048 0.000 2.513 63 Y HA 0.801 5.351 4.550 0.000 0.000 0.340 63 Y C -2.058 173.983 175.900 0.235 0.000 1.055 63 Y CA -1.876 56.316 58.100 0.154 0.000 1.020 63 Y CB 1.028 39.532 38.460 0.073 0.000 1.301 63 Y HN 0.448 nan 8.280 nan 0.000 0.453 64 L N 3.950 125.419 121.223 0.411 0.000 2.455 64 L HA 0.492 4.833 4.340 0.000 0.000 0.264 64 L C -1.605 175.488 176.870 0.373 0.000 0.968 64 L CA -1.051 53.969 54.840 0.301 0.000 0.827 64 L CB 2.507 44.681 42.059 0.192 0.000 1.317 64 L HN 0.729 nan 8.230 nan 0.000 0.407 65 L N 2.746 124.196 121.223 0.377 0.000 2.272 65 L HA 0.492 4.832 4.340 0.000 0.000 0.289 65 L C -1.259 175.808 176.870 0.329 0.000 1.032 65 L CA 0.150 55.256 54.840 0.443 0.000 0.810 65 L CB 0.644 42.928 42.059 0.374 0.000 1.205 65 L HN 0.279 nan 8.230 nan 0.000 0.422 66 Y N 5.610 126.105 120.300 0.325 0.000 2.342 66 Y HA 0.601 5.151 4.550 0.000 0.000 0.334 66 Y C -0.593 175.451 175.900 0.241 0.000 1.067 66 Y CA -0.069 58.169 58.100 0.231 0.000 1.128 66 Y CB 1.426 39.948 38.460 0.103 0.000 1.200 66 Y HN 0.617 nan 8.280 nan 0.000 0.464 67 Y N -0.723 119.668 120.300 0.152 0.000 2.624 67 Y HA 0.741 5.292 4.550 0.000 0.000 0.334 67 Y C -1.093 174.855 175.900 0.081 0.000 1.155 67 Y CA -1.149 56.995 58.100 0.074 0.000 1.046 67 Y CB 1.828 40.345 38.460 0.096 0.000 1.316 67 Y HN 0.498 nan 8.280 nan 0.000 0.457 68 T N 0.831 115.442 114.554 0.094 0.000 2.894 68 T HA 0.300 4.650 4.350 0.000 0.000 0.309 68 T C -1.758 172.878 174.700 -0.107 0.000 1.208 68 T CA -0.643 61.445 62.100 -0.019 0.000 1.016 68 T CB 1.796 70.600 68.868 -0.105 0.000 1.192 68 T HN 0.883 nan 8.240 nan 0.000 0.491 69 E N 2.887 122.902 120.200 -0.308 0.000 2.283 69 E HA 0.620 4.970 4.350 0.000 0.000 0.278 69 E C -0.856 175.629 176.600 -0.191 0.000 1.027 69 E CA -0.615 55.355 56.400 -0.717 0.000 0.843 69 E CB 0.518 29.734 29.700 -0.807 0.000 1.062 69 E HN 0.523 nan 8.360 nan 0.000 0.401 70 F N 0.063 119.742 119.950 -0.452 0.000 2.713 70 F HA 0.497 5.024 4.527 0.000 0.000 0.311 70 F C -1.392 174.266 175.800 -0.236 0.000 1.141 70 F CA -1.021 56.801 58.000 -0.296 0.000 0.939 70 F CB 1.745 40.514 39.000 -0.386 0.000 1.325 70 F HN 0.109 nan 8.300 nan 0.000 0.453 71 T N 3.765 118.060 114.554 -0.432 0.000 2.893 71 T HA 0.378 4.728 4.350 0.000 0.000 0.324 71 T C -2.645 171.805 174.700 -0.417 0.000 1.082 71 T CA -1.193 60.628 62.100 -0.466 0.000 0.983 71 T CB 0.918 69.677 68.868 -0.183 0.000 1.005 71 T HN 0.387 nan 8.240 nan 0.000 0.475 72 P HA 0.318 nan 4.420 nan 0.000 0.270 72 P C -0.217 177.120 177.300 0.061 0.000 1.223 72 P CA -0.162 62.845 63.100 -0.156 0.000 0.785 72 P CB 0.710 32.356 31.700 -0.089 0.000 0.923 73 T N -3.208 111.476 114.554 0.216 0.000 2.754 73 T HA 0.296 4.647 4.350 0.000 0.000 0.296 73 T C 0.913 175.713 174.700 0.165 0.000 1.205 73 T CA -0.697 61.492 62.100 0.149 0.000 1.009 73 T CB 1.227 70.168 68.868 0.122 0.000 1.368 73 T HN 0.281 nan 8.240 nan 0.000 0.509 74 E N 0.312 120.575 120.200 0.105 0.000 2.047 74 E HA -0.099 4.251 4.350 0.000 0.000 0.191 74 E C 2.001 178.656 176.600 0.092 0.000 0.987 74 E CA 0.963 57.414 56.400 0.085 0.000 0.799 74 E CB -0.018 29.714 29.700 0.052 0.000 0.752 74 E HN 0.630 nan 8.360 nan 0.000 0.449 75 K N 1.163 121.613 120.400 0.084 0.000 1.973 75 K HA -0.114 4.206 4.320 0.000 0.000 0.212 75 K C 0.006 176.652 176.600 0.076 0.000 1.047 75 K CA 1.183 57.510 56.287 0.066 0.000 0.937 75 K CB -0.076 32.454 32.500 0.050 0.000 0.721 75 K HN -0.037 nan 8.250 nan 0.000 0.440 76 D N 2.720 123.184 120.400 0.106 0.000 2.346 76 D HA 0.030 4.670 4.640 0.000 0.000 0.260 76 D C -0.328 176.026 176.300 0.089 0.000 1.252 76 D CA 0.474 54.497 54.000 0.039 0.000 0.895 76 D CB 0.829 41.663 40.800 0.056 0.000 1.097 76 D HN 0.179 nan 8.370 nan 0.000 0.489 77 E N 2.001 122.183 120.200 -0.029 0.000 2.277 77 E HA 0.346 4.697 4.350 0.000 0.000 0.274 77 E C -0.407 176.146 176.600 -0.078 0.000 1.022 77 E CA -0.453 56.003 56.400 0.094 0.000 0.853 77 E CB 1.068 30.809 29.700 0.069 0.000 1.086 77 E HN 0.358 nan 8.360 nan 0.000 0.397 78 Y N -0.482 119.971 120.300 0.256 0.000 2.576 78 Y HA 0.671 5.222 4.550 0.000 0.000 0.346 78 Y C 0.147 176.142 175.900 0.159 0.000 1.018 78 Y CA -0.777 57.417 58.100 0.156 0.000 1.050 78 Y CB 2.301 40.795 38.460 0.057 0.000 1.280 78 Y HN 0.642 nan 8.280 nan 0.000 0.474 79 A N 0.129 123.082 122.820 0.223 0.000 2.557 79 A HA 0.696 5.016 4.320 0.000 0.000 0.292 79 A C -2.008 175.615 177.584 0.064 0.000 1.139 79 A CA -0.721 51.404 52.037 0.146 0.000 0.665 79 A CB 1.137 20.197 19.000 0.099 0.000 1.285 79 A HN 0.816 nan 8.150 nan 0.000 0.433 80 c N 0.622 119.248 118.600 0.044 0.000 2.396 80 c HA 0.808 5.378 4.570 0.000 0.000 0.321 80 c C -0.215 173.860 174.090 -0.025 0.000 1.233 80 c CA -0.498 55.826 56.329 -0.010 0.000 1.440 80 c CB 0.558 43.064 42.510 -0.007 0.000 2.110 80 c HN 0.854 nan 8.230 nan 0.000 0.473 81 R N 5.113 125.577 120.500 -0.061 0.000 2.265 81 R HA 0.730 5.070 4.340 0.000 0.000 0.328 81 R C -1.664 174.570 176.300 -0.111 0.000 0.969 81 R CA -0.230 55.831 56.100 -0.065 0.000 0.832 81 R CB 1.158 31.424 30.300 -0.055 0.000 1.139 81 R HN 0.651 nan 8.270 nan 0.000 0.457 82 V N 4.323 124.177 119.914 -0.100 0.000 2.604 82 V HA 0.393 4.513 4.120 0.000 0.000 0.305 82 V C -0.565 175.476 176.094 -0.088 0.000 1.043 82 V CA -0.948 61.270 62.300 -0.136 0.000 0.888 82 V CB 1.883 33.613 31.823 -0.155 0.000 0.995 82 V HN 0.727 nan 8.190 nan 0.000 0.429 83 N N 2.219 120.868 118.700 -0.086 0.000 2.249 83 N HA 0.506 5.246 4.740 0.000 0.000 0.296 83 N C -1.221 174.301 175.510 0.020 0.000 1.051 83 N CA -0.427 52.604 53.050 -0.031 0.000 0.815 83 N CB 1.765 40.230 38.487 -0.038 0.000 1.487 83 N HN 0.918 nan 8.380 nan 0.000 0.475 84 H N 1.395 120.422 119.070 -0.072 0.000 2.943 84 H HA 0.298 4.854 4.556 0.000 0.000 0.323 84 H C -0.029 175.293 175.328 -0.010 0.000 1.296 84 H CA -0.558 55.460 56.048 -0.049 0.000 1.155 84 H CB 1.725 31.456 29.762 -0.053 0.000 1.882 84 H HN 0.234 nan 8.280 nan 0.000 0.553 85 V N 1.168 120.823 119.914 -0.433 0.000 2.548 85 V HA -0.178 3.942 4.120 0.000 0.000 0.249 85 V C 2.217 178.302 176.094 -0.014 0.000 1.055 85 V CA 2.773 64.955 62.300 -0.197 0.000 1.065 85 V CB -0.663 31.022 31.823 -0.231 0.000 0.681 85 V HN 0.939 nan 8.190 nan 0.000 0.462 86 T N -1.083 113.555 114.554 0.141 0.000 2.962 86 T HA 0.025 4.375 4.350 0.000 0.000 0.270 86 T C 0.741 175.507 174.700 0.111 0.000 1.088 86 T CA 0.624 62.830 62.100 0.176 0.000 1.127 86 T CB -0.544 68.494 68.868 0.283 0.000 0.883 86 T HN 0.385 nan 8.240 nan 0.000 0.493 87 L N 1.637 122.921 121.223 0.102 0.000 2.292 87 L HA 0.378 4.718 4.340 0.000 0.000 0.284 87 L C 1.275 178.164 176.870 0.032 0.000 1.065 87 L CA -0.678 54.197 54.840 0.059 0.000 0.806 87 L CB 1.470 43.561 42.059 0.054 0.000 1.175 87 L HN 0.039 nan 8.230 nan 0.000 0.431 88 S N 1.347 117.061 115.700 0.024 0.000 2.428 88 S HA -0.078 4.392 4.470 0.000 0.000 0.230 88 S C 0.368 174.973 174.600 0.007 0.000 1.014 88 S CA 0.749 58.958 58.200 0.014 0.000 0.957 88 S CB -0.057 63.151 63.200 0.013 0.000 0.784 88 S HN 0.786 nan 8.310 nan 0.000 0.499 89 Q N -0.394 119.410 119.800 0.007 0.000 2.534 89 Q HA 0.485 4.825 4.340 0.000 0.000 0.290 89 Q C -3.467 172.532 176.000 -0.003 0.000 0.991 89 Q CA -2.415 53.389 55.803 0.000 0.000 0.783 89 Q CB 0.845 29.582 28.738 -0.000 0.000 1.470 89 Q HN -0.170 nan 8.270 nan 0.000 0.406 90 P HA 0.033 nan 4.420 nan 0.000 0.266 90 P C -1.232 176.059 177.300 -0.015 0.000 1.215 90 P CA 0.096 63.184 63.100 -0.019 0.000 0.763 90 P CB 0.412 32.096 31.700 -0.027 0.000 0.806 91 K N 4.585 124.975 120.400 -0.017 0.000 2.316 91 K HA 0.267 4.587 4.320 0.000 0.000 0.289 91 K C -0.371 176.223 176.600 -0.010 0.000 1.070 91 K CA -0.365 55.916 56.287 -0.009 0.000 0.928 91 K CB -0.020 32.476 32.500 -0.007 0.000 1.039 91 K HN 0.419 nan 8.250 nan 0.000 0.480 92 I N 4.690 125.260 120.570 0.001 0.000 2.353 92 I HA 0.197 4.367 4.170 0.000 0.000 0.293 92 I C -0.588 175.545 176.117 0.027 0.000 0.992 92 I CA -1.024 60.282 61.300 0.009 0.000 1.268 92 I CB 1.746 39.753 38.000 0.010 0.000 1.387 92 I HN 0.233 nan 8.210 nan 0.000 0.478 93 V N 6.590 126.529 119.914 0.042 0.000 2.444 93 V HA 0.292 4.412 4.120 0.000 0.000 0.294 93 V C 0.012 176.167 176.094 0.102 0.000 1.022 93 V CA -1.026 61.315 62.300 0.068 0.000 0.850 93 V CB 1.596 33.465 31.823 0.077 0.000 0.992 93 V HN 0.642 nan 8.190 nan 0.000 0.426 94 K N 3.022 123.487 120.400 0.107 0.000 2.326 94 K HA 0.153 4.473 4.320 0.000 0.000 0.275 94 K C -0.472 176.262 176.600 0.224 0.000 1.018 94 K CA -0.414 55.963 56.287 0.150 0.000 0.962 94 K CB 1.087 33.650 32.500 0.106 0.000 0.953 94 K HN 0.678 nan 8.250 nan 0.000 0.475 95 W N 4.218 125.573 121.300 0.091 0.000 2.368 95 W HA 0.018 4.678 4.660 0.000 0.000 0.316 95 W C -0.524 176.061 176.519 0.110 0.000 1.375 95 W CA -0.074 57.332 57.345 0.103 0.000 1.261 95 W CB 0.265 29.792 29.460 0.112 0.000 1.298 95 W HN 0.420 nan 8.180 nan 0.000 0.539 96 D N 5.669 125.903 120.400 -0.277 0.000 2.440 96 D HA 0.224 4.864 4.640 0.000 0.000 0.239 96 D C 1.220 177.175 176.300 -0.576 0.000 1.084 96 D CA -0.380 53.384 54.000 -0.393 0.000 0.843 96 D CB 1.016 41.739 40.800 -0.129 0.000 1.097 96 D HN 0.570 nan 8.370 nan 0.000 0.531 97 R N 1.882 121.889 120.500 -0.822 0.000 2.133 97 R HA -0.145 4.195 4.340 0.000 0.000 0.247 97 R C 0.217 176.423 176.300 -0.157 0.000 1.151 97 R CA 1.305 57.087 56.100 -0.530 0.000 0.971 97 R CB 0.073 30.124 30.300 -0.416 0.000 0.866 97 R HN 0.440 nan 8.270 nan 0.000 0.447 98 D N -0.494 119.823 120.400 -0.139 0.000 2.352 98 D HA 0.122 4.762 4.640 0.000 0.000 0.236 98 D C 0.511 176.799 176.300 -0.020 0.000 1.148 98 D CA 0.656 54.624 54.000 -0.054 0.000 0.844 98 D CB 0.220 40.988 40.800 -0.054 0.000 0.933 98 D HN 0.208 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.601 119.600 0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.620 32.600 0.034 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411