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 2i45_1_H DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THGYSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.610 176.600 0.016 0.000 1.382 4 E CA 0.000 56.420 56.400 0.033 0.000 0.976 4 E CB 0.000 29.718 29.700 0.029 0.000 0.812 5 T N 2.425 116.979 114.554 0.000 0.000 2.828 5 T HA 0.617 4.968 4.350 0.000 0.000 0.290 5 T C 0.274 174.946 174.700 -0.046 0.000 1.019 5 T CA -0.580 61.500 62.100 -0.033 0.000 1.031 5 T CB 0.305 69.153 68.868 -0.033 0.000 1.001 5 T HN 0.389 nan 8.240 nan 0.000 0.531 6 I N 3.303 123.805 120.570 -0.113 0.000 2.420 6 I HA 0.253 4.423 4.170 0.000 0.000 0.282 6 I C -0.086 175.948 176.117 -0.137 0.000 1.019 6 I CA -0.908 60.284 61.300 -0.180 0.000 1.130 6 I CB 1.136 38.903 38.000 -0.388 0.000 1.262 6 I HN 0.681 nan 8.210 nan 0.000 0.454 7 N N 5.980 124.684 118.700 0.007 0.000 2.402 7 N HA 0.082 4.822 4.740 0.000 0.000 0.259 7 N C 0.717 176.271 175.510 0.073 0.000 1.167 7 N CA -0.216 52.859 53.050 0.041 0.000 0.949 7 N CB 0.830 39.354 38.487 0.062 0.000 1.212 7 N HN 0.454 nan 8.380 nan 0.000 0.493 8 L N 3.758 124.962 121.223 -0.033 0.000 2.079 8 L HA -0.111 4.229 4.340 0.000 0.000 0.210 8 L C 2.195 179.065 176.870 -0.000 0.000 1.081 8 L CA 1.569 56.379 54.840 -0.050 0.000 0.752 8 L CB -0.704 41.315 42.059 -0.066 0.000 0.896 8 L HN 0.641 nan 8.230 nan 0.000 0.433 9 K N -0.515 119.886 120.400 0.001 0.000 1.985 9 K HA -0.142 4.178 4.320 0.000 0.000 0.210 9 K C 1.115 177.713 176.600 -0.003 0.000 1.047 9 K CA 0.895 57.175 56.287 -0.012 0.000 0.932 9 K CB -0.012 32.479 32.500 -0.015 0.000 0.716 9 K HN 0.515 nan 8.250 nan 0.000 0.439 10 Q N -1.296 118.510 119.800 0.010 0.000 2.397 10 Q HA -0.004 4.336 4.340 0.000 0.000 0.193 10 Q C 0.064 176.099 176.000 0.058 0.000 1.083 10 Q CA -0.274 55.521 55.803 -0.013 0.000 1.108 10 Q CB 0.370 29.078 28.738 -0.048 0.000 1.172 10 Q HN 0.347 nan 8.270 nan 0.000 0.617 11 H N -1.353 117.685 119.070 -0.054 0.000 4.955 11 H HA -0.248 4.308 4.556 0.000 0.000 0.059 11 H C 1.489 176.777 175.328 -0.066 0.000 0.580 11 H CA 2.399 58.412 56.048 -0.058 0.000 0.969 11 H CB -1.351 28.373 29.762 -0.063 0.000 0.469 11 H HN 0.636 nan 8.280 nan 0.000 0.792 12 L N -0.462 120.800 121.223 0.065 0.000 2.249 12 L HA 0.449 4.790 4.340 0.000 0.000 0.207 12 L C 2.799 179.638 176.870 -0.053 0.000 1.090 12 L CA 1.836 56.666 54.840 -0.017 0.000 0.802 12 L CB -0.643 41.388 42.059 -0.047 0.000 0.947 12 L HN 0.297 nan 8.230 nan 0.000 0.453 13 A N 0.857 123.648 122.820 -0.047 0.000 1.986 13 A HA -0.114 4.206 4.320 0.000 0.000 0.220 13 A C 2.504 180.048 177.584 -0.068 0.000 1.171 13 A CA 2.083 54.084 52.037 -0.059 0.000 0.640 13 A CB -0.963 18.007 19.000 -0.049 0.000 0.811 13 A HN 0.562 nan 8.150 nan 0.000 0.451 14 A N -0.274 122.505 122.820 -0.067 0.000 2.016 14 A HA 0.215 4.535 4.320 0.000 0.000 0.217 14 A C 1.059 178.600 177.584 -0.073 0.000 1.162 14 A CA 0.368 52.361 52.037 -0.074 0.000 0.662 14 A CB -0.436 18.508 19.000 -0.093 0.000 0.812 14 A HN 0.512 nan 8.150 nan 0.000 0.450 15 I N -0.068 120.455 120.570 -0.077 0.000 2.505 15 I HA 0.109 4.279 4.170 0.000 0.000 0.287 15 I C 0.552 176.581 176.117 -0.147 0.000 1.104 15 I CA 0.231 61.470 61.300 -0.101 0.000 1.387 15 I CB 0.610 38.545 38.000 -0.108 0.000 1.404 15 I HN 0.021 nan 8.210 nan 0.000 0.528 16 K N 3.967 124.282 120.400 -0.141 0.000 2.387 16 K HA 0.306 4.626 4.320 0.000 0.000 0.203 16 K C -0.304 176.173 176.600 -0.205 0.000 1.030 16 K CA 0.182 56.375 56.287 -0.157 0.000 1.099 16 K CB 0.546 32.990 32.500 -0.093 0.000 0.863 16 K HN 0.610 nan 8.250 nan 0.000 0.529 17 E N -1.674 118.376 120.200 -0.249 0.000 2.433 17 E HA 0.299 4.649 4.350 0.000 0.000 0.278 17 E C -1.257 175.160 176.600 -0.305 0.000 0.976 17 E CA -0.894 55.363 56.400 -0.238 0.000 0.793 17 E CB 1.381 31.054 29.700 -0.047 0.000 1.311 17 E HN -0.073 nan 8.360 nan 0.000 0.460 18 Y N -0.367 119.936 120.300 0.005 0.000 2.374 18 Y HA 0.149 4.699 4.550 0.001 0.000 0.322 18 Y C -0.045 175.834 175.900 -0.035 0.000 1.275 18 Y CA 0.016 58.062 58.100 -0.091 0.000 1.307 18 Y CB 0.584 39.027 38.460 -0.028 0.000 1.282 18 Y HN 0.663 nan 8.280 nan 0.000 0.509 19 W N 0.334 121.643 121.300 0.015 0.000 5.400 19 W HA -0.244 4.416 4.660 0.000 0.000 0.357 19 W C -0.638 175.785 176.519 -0.160 0.000 1.291 19 W CA 0.271 57.484 57.345 -0.220 0.000 0.911 19 W CB -1.679 27.385 29.460 -0.661 0.000 2.382 19 W HN 0.381 nan 8.180 nan 0.000 1.557 20 Q N 0.550 120.373 119.800 0.038 0.000 2.394 20 Q HA 0.286 4.626 4.340 0.000 0.000 0.261 20 Q C -2.039 173.972 176.000 0.017 0.000 1.023 20 Q CA -1.824 54.003 55.803 0.039 0.000 0.720 20 Q CB 2.023 30.783 28.738 0.037 0.000 1.241 20 Q HN -0.144 nan 8.270 nan 0.000 0.483 21 P HA 0.129 nan 4.420 nan 0.000 0.278 21 P C -0.612 176.720 177.300 0.054 0.000 1.238 21 P CA -0.327 62.814 63.100 0.069 0.000 0.794 21 P CB 1.323 33.123 31.700 0.167 0.000 0.955 22 E N 1.845 122.068 120.200 0.039 0.000 2.146 22 E HA 0.309 4.659 4.350 0.000 0.000 0.282 22 E C -0.481 176.116 176.600 -0.006 0.000 0.989 22 E CA -0.706 55.711 56.400 0.029 0.000 0.799 22 E CB 0.533 30.262 29.700 0.048 0.000 1.088 22 E HN 0.373 nan 8.360 nan 0.000 0.397 23 I N 5.301 125.846 120.570 -0.041 0.000 2.385 23 I HA 0.323 4.493 4.170 0.000 0.000 0.294 23 I C -0.058 176.027 176.117 -0.055 0.000 0.988 23 I CA -0.203 61.009 61.300 -0.146 0.000 1.265 23 I CB 1.023 38.921 38.000 -0.170 0.000 1.388 23 I HN 0.366 nan 8.210 nan 0.000 0.480 24 I N 5.524 126.077 120.570 -0.029 0.000 2.569 24 I HA 0.356 4.526 4.170 0.000 0.000 0.290 24 I C -0.781 175.401 176.117 0.107 0.000 1.088 24 I CA -0.617 60.723 61.300 0.067 0.000 1.047 24 I CB 2.075 40.142 38.000 0.112 0.000 1.237 24 I HN 0.518 nan 8.210 nan 0.000 0.421 25 N N 4.777 123.520 118.700 0.073 0.000 2.370 25 N HA 0.631 5.371 4.740 0.000 0.000 0.303 25 N C -1.206 174.359 175.510 0.091 0.000 1.103 25 N CA -0.836 52.250 53.050 0.060 0.000 0.848 25 N CB 1.411 39.901 38.487 0.004 0.000 1.235 25 N HN 0.355 nan 8.380 nan 0.000 0.496 26 R N 1.755 122.326 120.500 0.118 0.000 2.745 26 R HA 0.210 4.550 4.340 0.000 0.000 0.290 26 R C -0.433 175.985 176.300 0.196 0.000 1.260 26 R CA -0.522 55.656 56.100 0.129 0.000 1.045 26 R CB -0.015 30.477 30.300 0.320 0.000 1.257 26 R HN 0.956 nan 8.270 nan 0.000 0.400 27 H N 0.616 119.756 119.070 0.117 0.000 1.452 27 H HA -0.296 4.260 4.556 0.000 0.000 0.090 27 H C 1.560 176.903 175.328 0.025 0.000 0.910 27 H CA 2.205 58.302 56.048 0.082 0.000 1.901 27 H CB -0.980 28.856 29.762 0.123 0.000 2.257 27 H HN 0.747 nan 8.280 nan 0.000 0.961 28 G N -0.004 108.864 108.800 0.114 0.000 2.650 28 G HA2 0.120 4.080 3.960 0.000 0.000 0.214 28 G HA3 0.120 4.080 3.960 0.000 0.000 0.214 28 G C -0.134 174.597 174.900 -0.281 0.000 1.136 28 G CA 0.270 45.288 45.100 -0.136 0.000 0.789 28 G HN 0.182 nan 8.290 nan 0.000 0.536 29 F N 0.149 120.027 119.950 -0.121 0.000 2.384 29 F HA 0.464 4.992 4.527 0.000 0.000 0.338 29 F C 0.614 176.135 175.800 -0.464 0.000 1.103 29 F CA -0.442 57.331 58.000 -0.378 0.000 1.157 29 F CB 1.419 40.056 39.000 -0.605 0.000 1.167 29 F HN -0.100 nan 8.300 nan 0.000 0.529 30 Q N 3.057 122.661 119.800 -0.327 0.000 2.340 30 Q HA 0.511 4.851 4.340 0.000 0.000 0.268 30 Q C -1.793 173.960 176.000 -0.412 0.000 1.031 30 Q CA -0.650 54.978 55.803 -0.291 0.000 0.804 30 Q CB 1.430 30.122 28.738 -0.077 0.000 1.286 30 Q HN 0.558 nan 8.270 nan 0.000 0.448 31 F N 1.842 121.807 119.950 0.024 0.000 2.495 31 F HA 0.440 4.968 4.527 0.000 0.000 0.327 31 F C 0.050 175.778 175.800 -0.120 0.000 1.103 31 F CA -0.882 57.139 58.000 0.036 0.000 0.949 31 F CB 1.377 40.380 39.000 0.004 0.000 1.142 31 F HN 0.395 nan 8.300 nan 0.000 0.457 32 H N 3.878 123.068 119.070 0.199 0.000 2.476 32 H HA 0.461 5.018 4.556 0.001 0.000 0.328 32 H C -1.124 174.256 175.328 0.086 0.000 1.073 32 H CA -0.794 55.325 56.048 0.118 0.000 1.229 32 H CB 2.018 31.834 29.762 0.089 0.000 1.432 32 H HN 0.353 nan 8.280 nan 0.000 0.477 33 L N 4.313 125.605 121.223 0.116 0.000 2.287 33 L HA 0.338 4.679 4.340 0.000 0.000 0.287 33 L C -0.083 176.797 176.870 0.015 0.000 1.022 33 L CA -0.557 54.308 54.840 0.042 0.000 0.814 33 L CB 1.418 43.477 42.059 0.000 0.000 1.217 33 L HN 0.358 nan 8.230 nan 0.000 0.420 34 V N 0.449 120.343 119.914 -0.033 0.000 3.114 34 V HA 0.641 4.761 4.120 0.000 0.000 0.308 34 V C -0.664 175.327 176.094 -0.172 0.000 1.168 34 V CA -1.194 61.049 62.300 -0.094 0.000 1.015 34 V CB 2.194 33.945 31.823 -0.120 0.000 1.050 34 V HN 0.547 nan 8.190 nan 0.000 0.433 35 K N 1.858 122.121 120.400 -0.229 0.000 2.244 35 K HA 0.745 5.066 4.320 0.000 0.000 0.260 35 K C -1.767 174.632 176.600 -0.335 0.000 0.951 35 K CA -0.746 55.411 56.287 -0.216 0.000 0.826 35 K CB 2.107 34.471 32.500 -0.227 0.000 1.108 35 K HN 0.362 nan 8.250 nan 0.000 0.433 36 L N 3.263 124.238 121.223 -0.413 0.000 2.317 36 L HA 0.527 4.867 4.340 0.000 0.000 0.281 36 L C -0.967 175.636 176.870 -0.446 0.000 1.024 36 L CA -0.679 53.660 54.840 -0.834 0.000 0.810 36 L CB 1.264 42.891 42.059 -0.720 0.000 1.240 36 L HN 0.465 nan 8.230 nan 0.000 0.427 37 L N 2.264 123.213 121.223 -0.457 0.000 2.445 37 L HA 0.872 5.212 4.340 0.000 0.000 0.262 37 L C 0.280 177.234 176.870 0.140 0.000 0.974 37 L CA 0.606 55.256 54.840 -0.318 0.000 0.822 37 L CB 1.629 43.144 42.059 -0.907 0.000 1.339 37 L HN 0.751 nan 8.230 nan 0.000 0.409 38 G N 3.304 112.158 108.800 0.089 0.000 2.575 38 G HA2 -0.159 3.801 3.960 0.000 0.000 0.267 38 G HA3 -0.159 3.801 3.960 0.000 0.000 0.267 38 G C -0.867 174.195 174.900 0.270 0.000 1.264 38 G CA 0.293 45.477 45.100 0.140 0.000 0.935 38 G HN 1.172 nan 8.290 nan 0.000 0.568 39 D N -1.586 118.905 120.400 0.152 0.000 2.552 39 D HA 0.470 5.110 4.640 0.000 0.000 0.239 39 D C -1.045 175.085 176.300 -0.284 0.000 1.139 39 D CA -0.804 53.223 54.000 0.045 0.000 0.914 39 D CB 1.391 42.163 40.800 -0.046 0.000 1.461 39 D HN 0.548 nan 8.370 nan 0.000 0.462 40 Y N 0.162 119.934 120.300 -0.879 0.000 2.617 40 Y HA 0.396 4.946 4.550 0.001 0.000 0.328 40 Y C 1.318 176.948 175.900 -0.450 0.000 0.946 40 Y CA -0.025 57.614 58.100 -0.769 0.000 1.241 40 Y CB 0.713 38.573 38.460 -1.000 0.000 1.226 40 Y HN 0.904 nan 8.280 nan 0.000 0.582 41 G N 0.565 109.229 108.800 -0.227 0.000 2.562 41 G HA2 -0.335 3.625 3.960 0.000 0.000 0.250 41 G HA3 -0.335 3.625 3.960 0.000 0.000 0.250 41 G C -0.895 173.834 174.900 -0.284 0.000 1.269 41 G CA -0.440 44.556 45.100 -0.173 0.000 0.919 41 G HN 0.352 nan 8.290 nan 0.000 0.574 42 W N 0.847 122.097 121.300 -0.084 0.000 2.433 42 W HA 0.762 5.422 4.660 0.000 0.000 0.315 42 W C 0.481 176.943 176.519 -0.095 0.000 1.087 42 W CA -0.261 57.018 57.345 -0.111 0.000 1.205 42 W CB 1.123 30.531 29.460 -0.088 0.000 1.288 42 W HN 0.696 nan 8.180 nan 0.000 0.504 43 H N 0.691 119.620 119.070 -0.234 0.000 2.894 43 H HA 0.592 5.148 4.556 0.000 0.000 0.368 43 H C -1.095 174.022 175.328 -0.351 0.000 1.181 43 H CA -0.651 55.206 56.048 -0.319 0.000 1.146 43 H CB 2.619 32.143 29.762 -0.396 0.000 1.839 43 H HN 0.230 nan 8.280 nan 0.000 0.557 44 T N 2.931 116.965 114.554 -0.866 0.000 3.031 44 T HA 0.149 4.499 4.350 0.000 0.000 0.305 44 T C -0.896 173.459 174.700 -0.574 0.000 0.985 44 T CA -0.762 61.068 62.100 -0.450 0.000 1.008 44 T CB 0.566 69.274 68.868 -0.266 0.000 1.005 44 T HN 0.433 nan 8.240 nan 0.000 0.444 45 H N 2.013 121.093 119.070 0.018 0.000 2.800 45 H HA 0.234 4.790 4.556 0.000 0.000 0.291 45 H C 1.396 176.702 175.328 -0.038 0.000 1.076 45 H CA -0.102 55.988 56.048 0.070 0.000 1.452 45 H CB 1.326 31.178 29.762 0.149 0.000 1.461 45 H HN 0.912 nan 8.280 nan 0.000 0.488 46 G N 1.953 110.711 108.800 -0.071 0.000 2.572 46 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 46 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 46 G C 0.464 175.028 174.900 -0.560 0.000 1.133 46 G CA 0.355 45.135 45.100 -0.532 0.000 0.791 46 G HN 0.557 nan 8.290 nan 0.000 0.538 47 Y N -0.055 120.300 120.300 0.091 0.000 2.437 47 Y HA 0.281 4.831 4.550 0.001 0.000 0.266 47 Y C 0.816 176.747 175.900 0.052 0.000 1.077 47 Y CA -0.043 58.094 58.100 0.062 0.000 1.235 47 Y CB 0.788 39.280 38.460 0.053 0.000 1.303 47 Y HN 0.192 nan 8.280 nan 0.000 0.536 48 S N -0.325 115.479 115.700 0.173 0.000 2.536 48 S HA 0.339 4.810 4.470 0.000 0.000 0.271 48 S C -1.373 173.258 174.600 0.051 0.000 1.134 48 S CA -1.159 57.095 58.200 0.091 0.000 0.897 48 S CB 2.083 65.320 63.200 0.061 0.000 1.094 48 S HN 0.029 nan 8.310 nan 0.000 0.473 49 D N 1.468 121.885 120.400 0.029 0.000 2.419 49 D HA 0.251 4.891 4.640 0.000 0.000 0.236 49 D C -0.136 176.152 176.300 -0.021 0.000 1.165 49 D CA 0.506 54.513 54.000 0.012 0.000 0.882 49 D CB 0.470 41.279 40.800 0.015 0.000 1.201 49 D HN 0.462 nan 8.370 nan 0.000 0.443 50 K N 0.002 120.382 120.400 -0.034 0.000 2.502 50 K HA 0.435 4.755 4.320 0.000 0.000 0.257 50 K C -1.303 175.298 176.600 0.001 0.000 0.938 50 K CA -0.804 55.451 56.287 -0.054 0.000 0.819 50 K CB 2.416 34.800 32.500 -0.193 0.000 1.333 50 K HN 0.098 nan 8.250 nan 0.000 0.434 51 V N 3.574 123.514 119.914 0.045 0.000 2.483 51 V HA 0.448 4.568 4.120 0.000 0.000 0.295 51 V C -0.372 175.784 176.094 0.103 0.000 1.035 51 V CA -0.895 61.450 62.300 0.076 0.000 0.896 51 V CB 1.324 33.206 31.823 0.098 0.000 0.986 51 V HN 0.519 nan 8.190 nan 0.000 0.447 52 L N 4.897 126.187 121.223 0.111 0.000 2.313 52 L HA 0.560 4.900 4.340 0.000 0.000 0.283 52 L C -1.026 175.972 176.870 0.214 0.000 1.013 52 L CA -0.266 54.654 54.840 0.133 0.000 0.816 52 L CB 1.587 43.702 42.059 0.094 0.000 1.236 52 L HN 0.579 nan 8.230 nan 0.000 0.419 53 F N 3.215 123.182 119.950 0.028 0.000 2.477 53 F HA 0.655 5.182 4.527 0.000 0.000 0.335 53 F C -0.237 175.564 175.800 0.001 0.000 1.130 53 F CA -1.473 56.535 58.000 0.014 0.000 0.948 53 F CB 1.711 40.717 39.000 0.009 0.000 1.154 53 F HN 0.453 nan 8.300 nan 0.000 0.439 54 A N 6.267 129.020 122.820 -0.112 0.000 2.621 54 A HA 0.525 4.845 4.320 0.000 0.000 0.329 54 A C 0.413 177.685 177.584 -0.519 0.000 1.458 54 A CA -0.329 51.567 52.037 -0.235 0.000 1.052 54 A CB -0.073 18.886 19.000 -0.070 0.000 1.142 54 A HN 0.725 nan 8.150 nan 0.000 0.523 55 V N 1.754 121.271 119.914 -0.660 0.000 2.453 55 V HA -0.141 3.979 4.120 0.000 0.000 0.247 55 V C 2.099 177.978 176.094 -0.358 0.000 1.048 55 V CA 2.591 64.461 62.300 -0.716 0.000 1.049 55 V CB -0.220 31.274 31.823 -0.548 0.000 0.672 55 V HN 1.018 nan 8.190 nan 0.000 0.457 56 E N -1.578 118.479 120.200 -0.238 0.000 2.571 56 E HA 0.235 4.585 4.350 0.000 0.000 0.204 56 E C 1.187 177.732 176.600 -0.092 0.000 0.851 56 E CA 0.683 56.998 56.400 -0.141 0.000 1.358 56 E CB 0.917 30.547 29.700 -0.117 0.000 1.327 56 E HN 0.445 nan 8.360 nan 0.000 0.665 57 G N 0.099 108.848 108.800 -0.085 0.000 3.075 57 G HA2 0.361 4.321 3.960 0.000 0.000 0.253 57 G HA3 0.361 4.321 3.960 0.000 0.000 0.253 57 G C -0.793 174.076 174.900 -0.051 0.000 1.353 57 G CA -0.451 44.617 45.100 -0.054 0.000 1.051 57 G HN 0.052 nan 8.290 nan 0.000 0.553 61 V N 1.819 121.718 119.914 -0.025 0.000 2.487 61 V HA 0.491 4.611 4.120 0.000 0.000 0.298 61 V C -0.938 175.005 176.094 -0.251 0.000 1.028 61 V CA -0.868 61.315 62.300 -0.196 0.000 0.860 61 V CB 1.686 33.300 31.823 -0.347 0.000 0.991 61 V HN 0.827 nan 8.190 nan 0.000 0.427 62 D N 3.169 123.373 120.400 -0.327 0.000 2.304 62 D HA 0.578 5.218 4.640 0.000 0.000 0.247 62 D C -0.605 175.488 176.300 -0.345 0.000 1.089 62 D CA 0.259 54.144 54.000 -0.192 0.000 0.910 62 D CB 1.515 42.185 40.800 -0.217 0.000 1.199 62 D HN 0.311 nan 8.370 nan 0.000 0.426 63 F N -0.343 119.759 119.950 0.252 0.000 2.598 63 F HA 0.417 4.944 4.527 0.000 0.000 0.327 63 F C 1.396 177.469 175.800 0.454 0.000 1.057 63 F CA -1.050 57.161 58.000 0.353 0.000 0.957 63 F CB 1.366 40.485 39.000 0.197 0.000 1.278 63 F HN 0.356 nan 8.300 nan 0.000 0.484 64 A N 0.242 123.379 122.820 0.529 0.000 2.024 64 A HA -0.205 4.116 4.320 0.000 0.000 0.220 64 A C 1.533 179.203 177.584 0.143 0.000 1.164 64 A CA 2.075 54.227 52.037 0.193 0.000 0.643 64 A CB -1.033 18.025 19.000 0.098 0.000 0.806 64 A HN 0.818 nan 8.150 nan 0.000 0.451 65 D N -2.633 117.884 120.400 0.196 0.000 2.349 65 D HA 0.289 4.930 4.640 0.000 0.000 0.224 65 D C 1.192 177.573 176.300 0.134 0.000 1.029 65 D CA 0.984 55.056 54.000 0.120 0.000 0.879 65 D CB -0.436 40.414 40.800 0.082 0.000 0.906 65 D HN 0.741 nan 8.370 nan 0.000 0.528 66 G N -0.887 108.039 108.800 0.211 0.000 2.175 66 G HA2 -0.164 3.797 3.960 0.000 0.000 0.244 66 G HA3 -0.164 3.797 3.960 0.000 0.000 0.244 66 G C 0.660 175.679 174.900 0.198 0.000 0.982 66 G CA -0.103 45.112 45.100 0.191 0.000 0.641 66 G HN 0.782 nan 8.290 nan 0.000 0.527 67 G N 0.095 109.029 108.800 0.224 0.000 2.441 67 G HA2 0.525 4.485 3.960 0.000 0.000 0.243 67 G HA3 0.525 4.485 3.960 0.000 0.000 0.243 67 G C 0.209 175.314 174.900 0.342 0.000 1.281 67 G CA 1.157 46.382 45.100 0.209 0.000 0.854 67 G HN 0.858 nan 8.290 nan 0.000 0.560 71 I N 3.393 123.997 120.570 0.056 0.000 2.405 71 I HA 0.420 4.590 4.170 0.000 0.000 0.280 71 I C 0.807 176.945 176.117 0.035 0.000 1.027 71 I CA -0.837 60.497 61.300 0.055 0.000 1.161 71 I CB 0.999 39.037 38.000 0.062 0.000 1.300 71 I HN 0.306 nan 8.210 nan 0.000 0.463 72 R N 3.309 123.830 120.500 0.036 0.000 2.652 72 R HA 0.259 4.599 4.340 0.000 0.000 0.272 72 R C 0.284 176.592 176.300 0.013 0.000 1.162 72 R CA -0.742 55.370 56.100 0.021 0.000 1.199 72 R CB 0.754 31.068 30.300 0.023 0.000 1.166 72 R HN 0.564 nan 8.270 nan 0.000 0.597 73 E N 0.022 120.219 120.200 -0.005 0.000 2.392 73 E HA 0.034 4.385 4.350 0.000 0.000 0.264 73 E C 0.262 176.872 176.600 0.017 0.000 1.024 73 E CA 0.671 57.055 56.400 -0.028 0.000 0.903 73 E CB 0.376 30.052 29.700 -0.040 0.000 0.963 73 E HN 0.737 nan 8.360 nan 0.000 0.432 74 G N 3.238 112.053 108.800 0.024 0.000 2.225 74 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 74 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 74 G C -0.058 175.001 174.900 0.264 0.000 1.024 74 G CA 0.812 46.034 45.100 0.203 0.000 0.784 74 G HN 0.603 nan 8.290 nan 0.000 0.507 78 V N -0.056 119.894 119.914 0.062 0.000 2.769 78 V HA 0.735 4.855 4.120 0.000 0.000 0.312 78 V C -0.537 175.592 176.094 0.059 0.000 1.058 78 V CA -0.586 61.743 62.300 0.049 0.000 0.952 78 V CB 1.792 33.637 31.823 0.036 0.000 1.019 78 V HN 0.896 nan 8.190 nan 0.000 0.445 79 V N 4.809 124.740 119.914 0.029 0.000 2.482 79 V HA 0.399 4.519 4.120 0.000 0.000 0.295 79 V C -2.501 173.610 176.094 0.028 0.000 1.026 79 V CA -1.680 60.635 62.300 0.024 0.000 0.856 79 V CB 2.028 33.757 31.823 -0.156 0.000 1.001 79 V HN 0.754 nan 8.190 nan 0.000 0.424 80 P HA 0.184 nan 4.420 nan 0.000 0.272 80 P C -0.349 176.995 177.300 0.074 0.000 1.230 80 P CA -0.573 62.558 63.100 0.052 0.000 0.788 80 P CB 0.442 32.169 31.700 0.045 0.000 0.949 81 K N 0.430 120.869 120.400 0.065 0.000 2.580 81 K HA -0.047 4.273 4.320 0.000 0.000 0.278 81 K C 0.059 176.689 176.600 0.050 0.000 0.960 81 K CA 0.530 56.860 56.287 0.071 0.000 0.988 81 K CB -0.747 31.777 32.500 0.040 0.000 0.887 81 K HN 0.522 nan 8.250 nan 0.000 0.509 82 S N -1.633 114.081 115.700 0.024 0.000 3.261 82 S HA -0.121 4.349 4.470 0.000 0.000 0.287 82 S C -0.112 174.523 174.600 0.058 0.000 1.281 82 S CA 0.922 59.118 58.200 -0.006 0.000 1.053 82 S CB -1.576 61.603 63.200 -0.034 0.000 1.251 82 S HN 0.511 nan 8.310 nan 0.000 0.659 83 V N 2.278 122.274 119.914 0.137 0.000 2.347 83 V HA 0.531 4.651 4.120 0.000 0.000 0.280 83 V C 0.592 176.886 176.094 0.333 0.000 1.021 83 V CA -0.338 62.094 62.300 0.219 0.000 0.847 83 V CB 1.698 33.670 31.823 0.248 0.000 0.990 83 V HN 0.442 nan 8.190 nan 0.000 0.444 84 S N 5.736 121.604 115.700 0.280 0.000 2.549 84 S HA 0.318 4.788 4.470 0.000 0.000 0.283 84 S C -0.328 174.567 174.600 0.491 0.000 1.320 84 S CA -0.240 58.149 58.200 0.316 0.000 1.058 84 S CB -0.150 63.178 63.200 0.214 0.000 0.882 84 S HN 0.998 nan 8.310 nan 0.000 0.498 85 H N 2.472 121.664 119.070 0.204 0.000 3.042 85 H HA 0.441 4.997 4.556 0.000 0.000 0.346 85 H C -1.225 173.866 175.328 -0.394 0.000 1.294 85 H CA -1.164 54.797 56.048 -0.146 0.000 1.141 85 H CB 0.896 30.468 29.762 -0.316 0.000 1.872 85 H HN 0.635 nan 8.280 nan 0.000 0.541 86 R N 2.358 122.417 120.500 -0.734 0.000 2.407 86 R HA 0.321 4.661 4.340 0.000 0.000 0.298 86 R C -3.011 173.054 176.300 -0.392 0.000 1.166 86 R CA -1.709 53.891 56.100 -0.834 0.000 1.006 86 R CB 1.455 30.809 30.300 -1.576 0.000 1.145 86 R HN 0.395 nan 8.270 nan 0.000 0.538 87 P HA 0.199 nan 4.420 nan 0.000 0.279 87 P C -1.372 175.981 177.300 0.087 0.000 1.239 87 P CA -0.224 62.887 63.100 0.019 0.000 0.789 87 P CB 1.157 32.946 31.700 0.149 0.000 0.933 88 R N 0.032 120.571 120.500 0.065 0.000 2.716 88 R HA 0.758 5.098 4.340 0.000 0.000 0.271 88 R C -1.637 174.692 176.300 0.048 0.000 1.028 88 R CA -0.980 55.188 56.100 0.113 0.000 0.883 88 R CB 0.810 31.134 30.300 0.040 0.000 1.250 88 R HN 0.305 nan 8.270 nan 0.000 0.465 89 S N -0.273 115.455 115.700 0.047 0.000 2.720 89 S HA 0.126 4.596 4.470 0.000 0.000 0.278 89 S C 0.009 174.600 174.600 -0.014 0.000 1.172 89 S CA -0.710 57.483 58.200 -0.011 0.000 1.019 89 S CB 1.756 64.919 63.200 -0.062 0.000 1.049 89 S HN 0.802 nan 8.310 nan 0.000 0.483 90 E N 3.152 123.346 120.200 -0.010 0.000 2.051 90 E HA -0.108 4.242 4.350 0.000 0.000 0.192 90 E C 0.527 177.111 176.600 -0.027 0.000 0.991 90 E CA 1.095 57.489 56.400 -0.012 0.000 0.799 90 E CB 0.064 29.762 29.700 -0.004 0.000 0.748 90 E HN 0.686 nan 8.360 nan 0.000 0.449 91 N N -0.775 117.908 118.700 -0.028 0.000 2.205 91 N HA 0.140 4.880 4.740 0.000 0.000 0.201 91 N C -0.071 175.421 175.510 -0.030 0.000 1.128 91 N CA 0.767 53.801 53.050 -0.027 0.000 0.867 91 N CB 1.779 40.258 38.487 -0.013 0.000 0.996 91 N HN 0.154 nan 8.380 nan 0.000 0.503 92 G N 0.722 109.491 108.800 -0.051 0.000 2.885 92 G HA2 -0.056 3.904 3.960 0.000 0.000 0.685 92 G HA3 -0.056 3.904 3.960 0.000 0.000 0.685 92 G C -1.366 173.518 174.900 -0.027 0.000 1.216 92 G CA -0.823 44.262 45.100 -0.026 0.000 0.790 92 G HN 0.234 nan 8.290 nan 0.000 0.631 93 C N 1.934 121.210 119.300 -0.041 0.000 2.701 93 C HA 0.796 5.256 4.460 0.000 0.000 0.336 93 C C 0.361 175.288 174.990 -0.105 0.000 1.123 93 C CA -0.172 58.798 59.018 -0.081 0.000 1.326 93 C CB 1.281 28.958 27.740 -0.106 0.000 1.833 93 C HN 1.209 nan 8.230 nan 0.000 0.473 94 S N 4.177 119.807 115.700 -0.118 0.000 2.452 94 S HA 0.670 5.140 4.470 0.000 0.000 0.284 94 S C -0.674 173.825 174.600 -0.168 0.000 1.171 94 S CA -0.376 57.740 58.200 -0.141 0.000 1.064 94 S CB 1.051 64.168 63.200 -0.138 0.000 0.967 94 S HN 0.701 nan 8.310 nan 0.000 0.484 95 L N 4.697 125.836 121.223 -0.139 0.000 2.410 95 L HA 0.716 5.057 4.340 0.000 0.000 0.270 95 L C -1.270 175.578 176.870 -0.036 0.000 0.983 95 L CA -0.523 54.254 54.840 -0.104 0.000 0.822 95 L CB 1.717 43.725 42.059 -0.086 0.000 1.285 95 L HN 0.389 nan 8.230 nan 0.000 0.409 96 V N 5.692 125.614 119.914 0.014 0.000 2.398 96 V HA 0.490 4.610 4.120 0.000 0.000 0.286 96 V C -0.401 175.805 176.094 0.187 0.000 1.026 96 V CA -0.475 61.893 62.300 0.113 0.000 0.868 96 V CB 1.391 33.306 31.823 0.154 0.000 0.982 96 V HN 0.652 nan 8.190 nan 0.000 0.443 97 L N 6.475 127.832 121.223 0.223 0.000 2.307 97 L HA 0.654 4.994 4.340 0.000 0.000 0.284 97 L C -0.456 176.590 176.870 0.292 0.000 1.023 97 L CA 0.162 55.126 54.840 0.207 0.000 0.810 97 L CB 1.437 43.580 42.059 0.140 0.000 1.231 97 L HN 0.504 nan 8.230 nan 0.000 0.423 98 I N 3.700 124.406 120.570 0.226 0.000 2.530 98 I HA 0.557 4.727 4.170 0.000 0.000 0.297 98 I C -0.504 175.673 176.117 0.101 0.000 1.011 98 I CA -0.512 60.924 61.300 0.227 0.000 1.107 98 I CB 2.016 40.203 38.000 0.312 0.000 1.285 98 I HN 0.586 nan 8.210 nan 0.000 0.436 99 E N 5.464 125.684 120.200 0.033 0.000 2.390 99 E HA 0.620 4.970 4.350 0.000 0.000 0.277 99 E C -2.144 174.397 176.600 -0.097 0.000 0.939 99 E CA -0.814 55.580 56.400 -0.011 0.000 0.769 99 E CB 3.060 32.755 29.700 -0.009 0.000 1.251 99 E HN 0.448 nan 8.360 nan 0.000 0.450 100 L N 2.555 123.678 121.223 -0.167 0.000 2.482 100 L HA 0.590 4.931 4.340 0.000 0.000 0.269 100 L C -0.034 176.684 176.870 -0.253 0.000 0.967 100 L CA 0.274 54.885 54.840 -0.382 0.000 0.851 100 L CB 1.052 42.731 42.059 -0.633 0.000 1.242 100 L HN 0.851 nan 8.230 nan 0.000 0.404 101 S N 0.000 115.559 115.700 -0.235 0.000 2.498 101 S HA 0.000 4.470 4.470 0.000 0.000 0.327 101 S CA 0.000 58.118 58.200 -0.137 0.000 1.107 101 S CB 0.000 63.125 63.200 -0.124 0.000 0.593 101 S HN 0.000 nan 8.310 nan 0.000 0.517