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_F DATA FIRST_RESID 4 DATA SEQUENCE ETINLKQHLA AIKEYWQPEI INRHGFQFHL VKLLGDYGWH THGYSDKVLF DATA SEQUENCE AVEGDXAVDF ADGGSXTIRE GEXAVVPKSV SHRPRSENGC SLVLIELSD 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 0.000 176.584 176.600 -0.026 0.000 1.382 4 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 5 T N 0.614 115.153 114.554 -0.027 0.000 2.828 5 T HA 0.617 4.968 4.350 0.002 0.000 0.290 5 T C 0.679 175.335 174.700 -0.073 0.000 1.019 5 T CA -0.531 61.538 62.100 -0.050 0.000 1.031 5 T CB 0.326 69.179 68.868 -0.025 0.000 1.001 5 T HN 0.390 nan 8.240 nan 0.000 0.531 6 I N 2.428 122.922 120.570 -0.127 0.000 2.437 6 I HA 0.230 4.401 4.170 0.002 0.000 0.279 6 I C 0.410 176.495 176.117 -0.053 0.000 1.028 6 I CA -0.772 60.430 61.300 -0.162 0.000 1.142 6 I CB 1.004 38.758 38.000 -0.411 0.000 1.266 6 I HN 0.710 nan 8.210 nan 0.000 0.461 7 N N 6.097 124.848 118.700 0.085 0.000 2.416 7 N HA 0.014 4.755 4.740 0.002 0.000 0.265 7 N C 0.720 176.289 175.510 0.098 0.000 1.195 7 N CA -0.204 52.891 53.050 0.075 0.000 0.943 7 N CB 1.037 39.559 38.487 0.058 0.000 1.115 7 N HN 0.481 nan 8.380 nan 0.000 0.481 8 L N 5.108 126.349 121.223 0.029 0.000 1.988 8 L HA -0.113 4.228 4.340 0.002 0.000 0.207 8 L C 2.413 179.300 176.870 0.027 0.000 1.071 8 L CA 1.594 56.439 54.840 0.010 0.000 0.744 8 L CB -1.212 40.849 42.059 0.004 0.000 0.893 8 L HN 0.626 nan 8.230 nan 0.000 0.433 9 K N -0.201 120.206 120.400 0.012 0.000 2.015 9 K HA -0.321 4.000 4.320 0.002 0.000 0.220 9 K C 2.130 178.730 176.600 -0.001 0.000 1.055 9 K CA 2.548 58.833 56.287 -0.004 0.000 0.951 9 K CB -0.278 32.219 32.500 -0.005 0.000 0.725 9 K HN 0.561 nan 8.250 nan 0.000 0.449 10 Q N -0.849 118.954 119.800 0.005 0.000 2.084 10 Q HA -0.234 4.107 4.340 0.002 0.000 0.202 10 Q C 2.009 177.985 176.000 -0.039 0.000 0.978 10 Q CA 1.534 57.318 55.803 -0.031 0.000 0.844 10 Q CB -0.470 28.234 28.738 -0.056 0.000 0.898 10 Q HN 0.519 nan 8.270 nan 0.000 0.426 11 H N 0.316 119.351 119.070 -0.059 0.000 2.457 11 H HA -0.018 4.539 4.556 0.001 0.000 0.297 11 H C 2.011 177.296 175.328 -0.072 0.000 1.092 11 H CA 1.534 57.544 56.048 -0.064 0.000 1.309 11 H CB 0.288 30.009 29.762 -0.068 0.000 1.382 11 H HN 0.333 nan 8.280 nan 0.000 0.535 12 L N -0.727 120.526 121.223 0.050 0.000 2.168 12 L HA 0.027 4.368 4.340 0.002 0.000 0.203 12 L C 2.924 179.758 176.870 -0.059 0.000 1.078 12 L CA 0.635 55.462 54.840 -0.023 0.000 0.780 12 L CB -0.372 41.657 42.059 -0.050 0.000 0.939 12 L HN 0.121 nan 8.230 nan 0.000 0.451 13 A N 0.645 123.433 122.820 -0.054 0.000 1.927 13 A HA -0.286 4.035 4.320 0.002 0.000 0.220 13 A C 2.360 179.902 177.584 -0.071 0.000 1.185 13 A CA 2.062 54.061 52.037 -0.063 0.000 0.639 13 A CB -0.769 18.198 19.000 -0.054 0.000 0.820 13 A HN 0.413 nan 8.150 nan 0.000 0.451 14 A N -0.459 122.319 122.820 -0.070 0.000 2.216 14 A HA 0.239 4.560 4.320 0.002 0.000 0.214 14 A C 1.126 178.668 177.584 -0.069 0.000 1.160 14 A CA 0.858 52.850 52.037 -0.073 0.000 0.725 14 A CB -0.697 18.247 19.000 -0.093 0.000 0.784 14 A HN 0.987 nan 8.150 nan 0.000 0.472 15 I N -2.845 117.677 120.570 -0.080 0.000 2.330 15 I HA 0.401 4.572 4.170 0.002 0.000 0.286 15 I C -0.550 175.477 176.117 -0.150 0.000 1.025 15 I CA -0.761 60.479 61.300 -0.099 0.000 1.197 15 I CB 1.317 39.264 38.000 -0.090 0.000 1.358 15 I HN -0.156 nan 8.210 nan 0.000 0.467 16 K N 5.968 126.290 120.400 -0.129 0.000 2.811 16 K HA 0.336 4.657 4.320 0.002 0.000 0.217 16 K C -0.426 176.073 176.600 -0.169 0.000 1.115 16 K CA 0.115 56.318 56.287 -0.141 0.000 1.179 16 K CB 0.191 32.644 32.500 -0.079 0.000 0.994 16 K HN 0.853 nan 8.250 nan 0.000 0.464 17 E N 0.054 120.100 120.200 -0.256 0.000 2.422 17 E HA 0.185 4.536 4.350 0.002 0.000 0.289 17 E C -1.466 174.972 176.600 -0.270 0.000 0.985 17 E CA -0.609 55.675 56.400 -0.193 0.000 0.812 17 E CB 0.912 30.576 29.700 -0.059 0.000 1.226 17 E HN 0.014 nan 8.360 nan 0.000 0.419 18 Y N 1.956 122.254 120.300 -0.003 0.000 2.307 18 Y HA 0.240 4.791 4.550 0.002 0.000 0.324 18 Y C -0.057 175.840 175.900 -0.004 0.000 1.238 18 Y CA 0.577 58.616 58.100 -0.102 0.000 1.280 18 Y CB 0.619 39.037 38.460 -0.070 0.000 1.248 18 Y HN 0.685 nan 8.280 nan 0.000 0.508 19 W N 0.747 122.072 121.300 0.042 0.000 4.849 19 W HA -0.217 4.444 4.660 0.001 0.000 0.358 19 W C -0.665 175.785 176.519 -0.116 0.000 1.331 19 W CA -0.008 57.261 57.345 -0.128 0.000 0.844 19 W CB -1.606 27.593 29.460 -0.435 0.000 2.434 19 W HN 0.399 nan 8.180 nan 0.000 1.458 20 Q N 0.005 119.835 119.800 0.050 0.000 2.558 20 Q HA 0.284 4.625 4.340 0.002 0.000 0.252 20 Q C -2.179 173.824 176.000 0.004 0.000 1.015 20 Q CA -1.653 54.166 55.803 0.027 0.000 0.720 20 Q CB 1.570 30.311 28.738 0.006 0.000 1.215 20 Q HN -0.138 nan 8.270 nan 0.000 0.500 21 P HA 0.050 nan 4.420 nan 0.000 0.276 21 P C -0.384 176.912 177.300 -0.007 0.000 1.230 21 P CA -0.122 62.999 63.100 0.034 0.000 0.776 21 P CB 0.861 32.637 31.700 0.127 0.000 0.888 22 E N 2.967 123.154 120.200 -0.021 0.000 2.194 22 E HA 0.248 4.599 4.350 0.002 0.000 0.284 22 E C -0.721 175.822 176.600 -0.094 0.000 1.035 22 E CA -0.510 55.870 56.400 -0.033 0.000 0.836 22 E CB 0.239 29.941 29.700 0.005 0.000 1.070 22 E HN 0.356 nan 8.360 nan 0.000 0.401 23 I N 6.344 126.832 120.570 -0.137 0.000 2.321 23 I HA 0.302 4.473 4.170 0.002 0.000 0.291 23 I C -0.119 175.934 176.117 -0.107 0.000 0.998 23 I CA -0.396 60.763 61.300 -0.236 0.000 1.227 23 I CB 1.033 38.842 38.000 -0.318 0.000 1.368 23 I HN 0.416 nan 8.210 nan 0.000 0.466 24 I N 5.878 126.419 120.570 -0.048 0.000 2.530 24 I HA 0.375 4.546 4.170 0.002 0.000 0.297 24 I C -0.722 175.485 176.117 0.149 0.000 1.011 24 I CA -0.752 60.555 61.300 0.011 0.000 1.107 24 I CB 1.900 39.853 38.000 -0.079 0.000 1.285 24 I HN 0.548 nan 8.210 nan 0.000 0.436 25 N N 5.335 124.096 118.700 0.101 0.000 2.372 25 N HA 0.536 5.277 4.740 0.002 0.000 0.291 25 N C -1.072 174.514 175.510 0.127 0.000 1.024 25 N CA -0.980 52.164 53.050 0.156 0.000 0.873 25 N CB 1.429 39.957 38.487 0.067 0.000 1.206 25 N HN 0.311 nan 8.380 nan 0.000 0.486 26 R N 2.323 122.977 120.500 0.257 0.000 2.473 26 R HA 0.351 4.692 4.340 0.002 0.000 0.303 26 R C 0.061 176.499 176.300 0.230 0.000 1.002 26 R CA -0.552 55.653 56.100 0.174 0.000 0.884 26 R CB 0.094 30.560 30.300 0.277 0.000 1.173 26 R HN 0.802 nan 8.270 nan 0.000 0.464 27 H N 1.226 120.375 119.070 0.132 0.000 1.452 27 H HA -0.243 4.314 4.556 0.002 0.000 0.090 27 H C 0.925 176.266 175.328 0.021 0.000 1.472 27 H CA 1.892 57.982 56.048 0.070 0.000 1.901 27 H CB -0.862 28.946 29.762 0.076 0.000 2.257 27 H HN 0.757 nan 8.280 nan 0.000 0.961 28 G N 0.658 109.487 108.800 0.048 0.000 3.424 28 G HA2 0.394 4.355 3.960 0.002 0.000 0.263 28 G HA3 0.394 4.355 3.960 0.002 0.000 0.263 28 G C -0.674 174.033 174.900 -0.322 0.000 1.310 28 G CA 0.008 45.009 45.100 -0.164 0.000 1.089 28 G HN 0.115 nan 8.290 nan 0.000 0.534 29 F N -0.717 119.272 119.950 0.065 0.000 2.540 29 F HA 0.490 5.019 4.527 0.003 0.000 0.317 29 F C 0.009 175.760 175.800 -0.080 0.000 1.104 29 F CA -1.317 56.640 58.000 -0.072 0.000 0.913 29 F CB 2.488 41.410 39.000 -0.131 0.000 1.170 29 F HN -0.024 nan 8.300 nan 0.000 0.450 30 Q N 2.899 122.719 119.800 0.034 0.000 2.312 30 Q HA 0.617 4.958 4.340 0.002 0.000 0.263 30 Q C -1.826 174.088 176.000 -0.143 0.000 0.995 30 Q CA -0.514 55.314 55.803 0.042 0.000 0.853 30 Q CB 1.429 30.220 28.738 0.088 0.000 1.300 30 Q HN 0.576 nan 8.270 nan 0.000 0.448 31 F N 2.130 122.131 119.950 0.085 0.000 2.495 31 F HA 0.428 4.955 4.527 0.001 0.000 0.327 31 F C -0.011 175.800 175.800 0.019 0.000 1.103 31 F CA -0.743 57.301 58.000 0.073 0.000 0.949 31 F CB 1.545 40.534 39.000 -0.017 0.000 1.142 31 F HN 0.456 nan 8.300 nan 0.000 0.457 32 H N 4.079 123.216 119.070 0.112 0.000 2.466 32 H HA 0.465 5.022 4.556 0.002 0.000 0.338 32 H C -1.223 174.121 175.328 0.026 0.000 1.091 32 H CA -0.970 55.106 56.048 0.047 0.000 1.207 32 H CB 2.209 31.975 29.762 0.006 0.000 1.466 32 H HN 0.298 nan 8.280 nan 0.000 0.493 33 L N 4.331 125.595 121.223 0.069 0.000 2.298 33 L HA 0.279 4.620 4.340 0.002 0.000 0.284 33 L C -0.080 176.780 176.870 -0.017 0.000 1.013 33 L CA -0.665 54.181 54.840 0.009 0.000 0.824 33 L CB 1.312 43.353 42.059 -0.029 0.000 1.221 33 L HN 0.361 nan 8.230 nan 0.000 0.418 34 V N 0.408 120.290 119.914 -0.054 0.000 3.001 34 V HA 0.686 4.807 4.120 0.002 0.000 0.314 34 V C -0.439 175.544 176.094 -0.184 0.000 1.099 34 V CA -1.155 61.077 62.300 -0.114 0.000 0.989 34 V CB 2.142 33.888 31.823 -0.128 0.000 1.040 34 V HN 0.571 nan 8.190 nan 0.000 0.434 35 K N 2.311 122.560 120.400 -0.252 0.000 2.274 35 K HA 0.749 5.070 4.320 0.002 0.000 0.262 35 K C -1.728 174.695 176.600 -0.296 0.000 0.961 35 K CA -0.600 55.536 56.287 -0.252 0.000 0.833 35 K CB 1.799 34.056 32.500 -0.404 0.000 1.102 35 K HN 0.422 nan 8.250 nan 0.000 0.436 36 L N 3.654 124.672 121.223 -0.341 0.000 2.322 36 L HA 0.553 4.894 4.340 0.002 0.000 0.281 36 L C -0.857 175.816 176.870 -0.328 0.000 1.014 36 L CA -0.656 53.736 54.840 -0.747 0.000 0.815 36 L CB 1.157 42.785 42.059 -0.719 0.000 1.247 36 L HN 0.476 nan 8.230 nan 0.000 0.421 37 L N 1.679 122.685 121.223 -0.362 0.000 2.393 37 L HA 0.951 5.292 4.340 0.002 0.000 0.260 37 L C 0.571 177.566 176.870 0.208 0.000 1.002 37 L CA 0.533 55.233 54.840 -0.233 0.000 0.818 37 L CB 1.773 43.371 42.059 -0.768 0.000 1.369 37 L HN 0.735 nan 8.230 nan 0.000 0.412 38 G N 2.913 111.786 108.800 0.121 0.000 2.602 38 G HA2 -0.238 3.723 3.960 0.002 0.000 0.306 38 G HA3 -0.238 3.723 3.960 0.002 0.000 0.306 38 G C -0.673 174.418 174.900 0.320 0.000 1.301 38 G CA 0.850 46.044 45.100 0.157 0.000 0.974 38 G HN 1.404 nan 8.290 nan 0.000 0.547 39 D N -3.283 117.224 120.400 0.178 0.000 2.615 39 D HA 0.596 5.237 4.640 0.002 0.000 0.267 39 D C -0.951 175.102 176.300 -0.412 0.000 1.236 39 D CA -0.839 53.204 54.000 0.072 0.000 0.839 39 D CB 0.930 41.707 40.800 -0.038 0.000 1.380 39 D HN 0.546 nan 8.370 nan 0.000 0.433 40 Y N 0.082 119.950 120.300 -0.721 0.000 2.685 40 Y HA 0.552 5.103 4.550 0.002 0.000 0.284 40 Y C 0.615 176.279 175.900 -0.394 0.000 0.944 40 Y CA 0.301 57.972 58.100 -0.716 0.000 1.107 40 Y CB 1.279 39.009 38.460 -1.216 0.000 1.188 40 Y HN 1.056 nan 8.280 nan 0.000 0.635 41 G N -0.205 108.435 108.800 -0.267 0.000 2.582 41 G HA2 -0.233 3.728 3.960 0.002 0.000 0.222 41 G HA3 -0.233 3.728 3.960 0.002 0.000 0.222 41 G C -1.243 173.364 174.900 -0.489 0.000 1.311 41 G CA -0.985 43.941 45.100 -0.290 0.000 0.915 41 G HN 0.146 nan 8.290 nan 0.000 0.528 42 W N 0.409 121.510 121.300 -0.332 0.000 2.520 42 W HA 0.774 5.435 4.660 0.001 0.000 0.323 42 W C 0.337 176.539 176.519 -0.528 0.000 1.062 42 W CA -0.337 56.826 57.345 -0.303 0.000 1.215 42 W CB 1.523 30.875 29.460 -0.181 0.000 1.340 42 W HN 0.790 nan 8.180 nan 0.000 0.516 43 H N -0.485 118.485 119.070 -0.167 0.000 2.864 43 H HA 0.495 5.052 4.556 0.001 0.000 0.354 43 H C 0.476 175.710 175.328 -0.157 0.000 1.208 43 H CA -0.715 55.247 56.048 -0.144 0.000 1.191 43 H CB 2.058 31.735 29.762 -0.141 0.000 1.889 43 H HN 0.336 nan 8.280 nan 0.000 0.574 44 T N -1.616 113.039 114.554 0.170 0.000 3.138 44 T HA 0.152 4.503 4.350 0.002 0.000 0.245 44 T C -0.817 173.963 174.700 0.133 0.000 0.982 44 T CA 0.362 62.550 62.100 0.145 0.000 1.134 44 T CB -0.202 68.742 68.868 0.126 0.000 1.032 44 T HN 0.822 nan 8.240 nan 0.000 0.442 45 H N -0.709 118.495 119.070 0.225 0.000 4.006 45 H HA -0.099 4.458 4.556 0.002 0.000 0.327 45 H C 0.748 176.165 175.328 0.148 0.000 0.849 45 H CA -0.391 55.763 56.048 0.176 0.000 0.958 45 H CB -1.051 28.805 29.762 0.156 0.000 1.340 45 H HN 0.460 nan 8.280 nan 0.000 0.342 46 G N 1.552 110.516 108.800 0.273 0.000 2.510 46 G HA2 -0.124 3.837 3.960 0.002 0.000 0.212 46 G HA3 -0.124 3.837 3.960 0.002 0.000 0.212 46 G C 0.981 175.997 174.900 0.194 0.000 1.151 46 G CA 0.885 46.106 45.100 0.202 0.000 0.817 46 G HN 0.623 nan 8.290 nan 0.000 0.534 47 Y N 1.361 121.720 120.300 0.097 0.000 2.266 47 Y HA 0.329 4.880 4.550 0.003 0.000 0.294 47 Y C 1.237 177.170 175.900 0.054 0.000 1.127 47 Y CA 1.013 59.150 58.100 0.062 0.000 1.140 47 Y CB 0.498 38.985 38.460 0.044 0.000 1.071 47 Y HN 0.258 nan 8.280 nan 0.000 0.525 48 S N -0.419 115.344 115.700 0.106 0.000 2.607 48 S HA 0.345 4.816 4.470 0.002 0.000 0.273 48 S C -1.539 173.109 174.600 0.079 0.000 1.148 48 S CA -1.112 57.099 58.200 0.018 0.000 0.833 48 S CB 1.352 64.598 63.200 0.077 0.000 1.130 48 S HN 0.156 nan 8.310 nan 0.000 0.470 49 D N 1.623 122.062 120.400 0.066 0.000 2.378 49 D HA 0.282 4.923 4.640 0.002 0.000 0.238 49 D C -0.151 176.168 176.300 0.032 0.000 1.180 49 D CA 0.442 54.504 54.000 0.102 0.000 0.895 49 D CB 0.455 41.296 40.800 0.070 0.000 1.192 49 D HN 0.478 nan 8.370 nan 0.000 0.438 50 K N 0.233 120.641 120.400 0.014 0.000 2.203 50 K HA 0.493 4.814 4.320 0.002 0.000 0.251 50 K C -0.731 175.858 176.600 -0.017 0.000 0.944 50 K CA -0.951 55.281 56.287 -0.092 0.000 0.829 50 K CB 2.187 34.513 32.500 -0.291 0.000 1.125 50 K HN 0.077 nan 8.250 nan 0.000 0.430 51 V N 3.742 123.636 119.914 -0.034 0.000 2.509 51 V HA 0.244 4.365 4.120 0.002 0.000 0.284 51 V C -0.232 175.872 176.094 0.015 0.000 1.047 51 V CA -0.668 61.628 62.300 -0.007 0.000 0.952 51 V CB 0.960 32.763 31.823 -0.032 0.000 0.988 51 V HN 0.502 nan 8.190 nan 0.000 0.469 52 L N 5.443 126.698 121.223 0.052 0.000 2.333 52 L HA 0.565 4.906 4.340 0.002 0.000 0.280 52 L C -0.774 176.196 176.870 0.167 0.000 1.004 52 L CA -0.190 54.696 54.840 0.077 0.000 0.820 52 L CB 1.449 43.540 42.059 0.053 0.000 1.247 52 L HN 0.611 nan 8.230 nan 0.000 0.416 53 F N 2.957 122.899 119.950 -0.012 0.000 2.529 53 F HA 0.728 5.256 4.527 0.001 0.000 0.320 53 F C -0.557 175.238 175.800 -0.009 0.000 1.118 53 F CA -1.453 56.542 58.000 -0.008 0.000 0.915 53 F CB 1.941 40.938 39.000 -0.004 0.000 1.161 53 F HN 0.462 nan 8.300 nan 0.000 0.445 54 A N 5.808 128.491 122.820 -0.229 0.000 2.316 54 A HA 0.577 4.898 4.320 0.002 0.000 0.324 54 A C 0.011 177.201 177.584 -0.657 0.000 1.375 54 A CA -0.395 51.435 52.037 -0.344 0.000 0.882 54 A CB 0.353 19.293 19.000 -0.100 0.000 1.152 54 A HN 0.711 nan 8.150 nan 0.000 0.512 55 V N 1.621 121.085 119.914 -0.750 0.000 2.719 55 V HA 0.047 4.168 4.120 0.002 0.000 0.252 55 V C 0.908 176.814 176.094 -0.313 0.000 1.065 55 V CA 1.823 63.692 62.300 -0.718 0.000 1.086 55 V CB -0.503 30.988 31.823 -0.554 0.000 0.700 55 V HN 0.875 nan 8.190 nan 0.000 0.467 56 E N -1.430 118.638 120.200 -0.220 0.000 2.347 56 E HA 0.471 4.822 4.350 0.002 0.000 0.285 56 E C -0.056 176.490 176.600 -0.091 0.000 0.925 56 E CA 0.289 56.617 56.400 -0.119 0.000 0.779 56 E CB 1.750 31.392 29.700 -0.096 0.000 1.233 56 E HN 0.290 nan 8.360 nan 0.000 0.414 57 G N 3.220 111.987 108.800 -0.056 0.000 2.698 57 G HA2 -0.195 3.766 3.960 0.002 0.000 0.233 57 G HA3 -0.195 3.766 3.960 0.002 0.000 0.233 57 G C -0.772 174.104 174.900 -0.039 0.000 1.352 57 G CA 0.115 45.192 45.100 -0.038 0.000 0.879 57 G HN 0.609 nan 8.290 nan 0.000 0.567 61 V N 1.730 121.599 119.914 -0.075 0.000 2.623 61 V HA 0.487 4.608 4.120 0.002 0.000 0.304 61 V C -1.376 174.495 176.094 -0.372 0.000 1.054 61 V CA -0.715 61.457 62.300 -0.213 0.000 0.882 61 V CB 1.984 33.657 31.823 -0.249 0.000 1.002 61 V HN 0.862 nan 8.190 nan 0.000 0.424 62 D N 3.162 123.317 120.400 -0.409 0.000 2.163 62 D HA 0.598 5.239 4.640 0.002 0.000 0.248 62 D C -0.792 175.312 176.300 -0.327 0.000 1.035 62 D CA 0.055 53.901 54.000 -0.258 0.000 0.872 62 D CB 1.978 42.688 40.800 -0.151 0.000 1.183 62 D HN 0.245 nan 8.370 nan 0.000 0.445 63 F N 0.078 120.239 119.950 0.353 0.000 2.507 63 F HA 0.399 4.927 4.527 0.001 0.000 0.327 63 F C 1.450 177.462 175.800 0.352 0.000 1.068 63 F CA -1.016 57.218 58.000 0.389 0.000 0.965 63 F CB 1.387 40.507 39.000 0.199 0.000 1.192 63 F HN 0.392 nan 8.300 nan 0.000 0.476 64 A N 0.531 123.544 122.820 0.322 0.000 2.076 64 A HA -0.181 4.141 4.320 0.002 0.000 0.220 64 A C 1.551 179.139 177.584 0.007 0.000 1.160 64 A CA 1.867 53.840 52.037 -0.108 0.000 0.653 64 A CB -0.919 17.940 19.000 -0.236 0.000 0.801 64 A HN 0.791 nan 8.150 nan 0.000 0.455 65 D N -2.879 117.595 120.400 0.123 0.000 2.339 65 D HA 0.308 4.949 4.640 0.002 0.000 0.217 65 D C 1.161 177.531 176.300 0.117 0.000 1.050 65 D CA 0.977 55.028 54.000 0.085 0.000 0.856 65 D CB -0.285 40.551 40.800 0.060 0.000 0.922 65 D HN 0.663 nan 8.370 nan 0.000 0.518 66 G N -0.672 108.241 108.800 0.187 0.000 2.254 66 G HA2 -0.166 3.795 3.960 0.002 0.000 0.225 66 G HA3 -0.166 3.795 3.960 0.002 0.000 0.225 66 G C 0.742 175.764 174.900 0.203 0.000 1.003 66 G CA -0.080 45.124 45.100 0.173 0.000 0.622 66 G HN 0.770 nan 8.290 nan 0.000 0.507 67 G N 0.325 109.269 108.800 0.241 0.000 2.491 67 G HA2 0.508 4.469 3.960 0.002 0.000 0.238 67 G HA3 0.508 4.469 3.960 0.002 0.000 0.238 67 G C 0.131 175.271 174.900 0.400 0.000 1.277 67 G CA 1.357 46.620 45.100 0.271 0.000 0.851 67 G HN 1.041 nan 8.290 nan 0.000 0.573 71 I N 3.006 123.602 120.570 0.044 0.000 2.468 71 I HA 0.421 4.592 4.170 0.002 0.000 0.284 71 I C 0.395 176.535 176.117 0.039 0.000 1.038 71 I CA -0.912 60.419 61.300 0.050 0.000 1.083 71 I CB 1.630 39.662 38.000 0.054 0.000 1.223 71 I HN 0.353 nan 8.210 nan 0.000 0.443 72 R N 3.312 123.839 120.500 0.046 0.000 2.577 72 R HA 0.245 4.586 4.340 0.002 0.000 0.269 72 R C 0.205 176.531 176.300 0.043 0.000 1.084 72 R CA -0.784 55.337 56.100 0.036 0.000 1.163 72 R CB 0.989 31.311 30.300 0.036 0.000 1.100 72 R HN 0.583 nan 8.270 nan 0.000 0.547 73 E N 0.391 120.603 120.200 0.020 0.000 2.558 73 E HA -0.064 4.287 4.350 0.002 0.000 0.255 73 E C 0.434 177.079 176.600 0.075 0.000 0.968 73 E CA 1.050 57.454 56.400 0.007 0.000 0.939 73 E CB 0.112 29.806 29.700 -0.010 0.000 0.921 73 E HN 0.780 nan 8.360 nan 0.000 0.477 74 G N 3.458 112.351 108.800 0.155 0.000 2.157 74 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 74 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 74 G C 0.018 175.112 174.900 0.325 0.000 0.979 74 G CA 0.399 45.700 45.100 0.334 0.000 0.650 74 G HN 0.598 nan 8.290 nan 0.000 0.529 78 V N 1.013 120.958 119.914 0.052 0.000 2.384 78 V HA 0.515 4.636 4.120 0.002 0.000 0.287 78 V C -0.116 176.023 176.094 0.075 0.000 1.020 78 V CA -0.650 61.681 62.300 0.052 0.000 0.850 78 V CB 1.402 33.248 31.823 0.038 0.000 0.987 78 V HN 0.747 nan 8.190 nan 0.000 0.436 79 V N 7.948 127.910 119.914 0.079 0.000 2.432 79 V HA 0.303 4.424 4.120 0.002 0.000 0.275 79 V C -2.056 174.102 176.094 0.107 0.000 1.043 79 V CA -1.774 60.565 62.300 0.066 0.000 0.925 79 V CB 1.453 33.201 31.823 -0.126 0.000 0.985 79 V HN 0.733 nan 8.190 nan 0.000 0.466 80 P HA 0.131 nan 4.420 nan 0.000 0.269 80 P C -0.667 176.708 177.300 0.124 0.000 1.215 80 P CA -0.559 62.594 63.100 0.087 0.000 0.780 80 P CB 0.338 32.065 31.700 0.045 0.000 0.898 81 K N 0.472 120.970 120.400 0.163 0.000 2.485 81 K HA 0.236 4.557 4.320 0.002 0.000 0.277 81 K C 0.169 176.824 176.600 0.092 0.000 0.990 81 K CA -0.042 56.344 56.287 0.165 0.000 0.994 81 K CB -0.639 31.937 32.500 0.126 0.000 0.906 81 K HN 0.455 nan 8.250 nan 0.000 0.488 82 S N -1.558 114.200 115.700 0.097 0.000 3.635 82 S HA -0.154 4.317 4.470 0.002 0.000 0.328 82 S C -0.059 174.591 174.600 0.085 0.000 1.135 82 S CA 0.517 58.767 58.200 0.084 0.000 0.942 82 S CB -2.968 60.272 63.200 0.066 0.000 0.930 82 S HN 1.205 nan 8.310 nan 0.000 0.512 83 V N -2.325 117.654 119.914 0.109 0.000 2.487 83 V HA 0.880 5.001 4.120 0.002 0.000 0.298 83 V C 0.306 176.563 176.094 0.272 0.000 1.028 83 V CA -0.312 62.092 62.300 0.173 0.000 0.860 83 V CB 1.827 33.769 31.823 0.198 0.000 0.991 83 V HN 0.504 nan 8.190 nan 0.000 0.427 84 S N 5.027 120.878 115.700 0.250 0.000 2.549 84 S HA 0.413 4.884 4.470 0.002 0.000 0.283 84 S C -0.199 174.700 174.600 0.497 0.000 1.320 84 S CA -0.052 58.319 58.200 0.285 0.000 1.058 84 S CB -0.312 62.975 63.200 0.145 0.000 0.882 84 S HN 1.357 nan 8.310 nan 0.000 0.498 85 H N 2.446 121.743 119.070 0.378 0.000 3.046 85 H HA 0.434 4.991 4.556 0.001 0.000 0.361 85 H C -1.072 174.195 175.328 -0.102 0.000 1.235 85 H CA -1.194 54.955 56.048 0.168 0.000 1.146 85 H CB 0.901 30.582 29.762 -0.135 0.000 1.859 85 H HN 0.661 nan 8.280 nan 0.000 0.548 86 R N 2.651 122.797 120.500 -0.590 0.000 2.352 86 R HA 0.344 4.685 4.340 0.002 0.000 0.304 86 R C -2.954 173.133 176.300 -0.354 0.000 1.104 86 R CA -1.677 53.914 56.100 -0.848 0.000 0.991 86 R CB 1.288 30.476 30.300 -1.854 0.000 1.140 86 R HN 0.355 nan 8.270 nan 0.000 0.540 87 P HA 0.155 nan 4.420 nan 0.000 0.274 87 P C -1.263 176.099 177.300 0.103 0.000 1.231 87 P CA -0.124 63.006 63.100 0.049 0.000 0.790 87 P CB 0.950 32.737 31.700 0.144 0.000 0.951 88 R N -0.268 120.287 120.500 0.092 0.000 2.741 88 R HA 0.748 5.089 4.340 0.002 0.000 0.276 88 R C -1.644 174.697 176.300 0.069 0.000 1.028 88 R CA -0.982 55.202 56.100 0.141 0.000 0.865 88 R CB 0.691 31.007 30.300 0.027 0.000 1.268 88 R HN 0.430 nan 8.270 nan 0.000 0.475 89 S N -0.467 115.273 115.700 0.068 0.000 2.543 89 S HA 0.163 4.634 4.470 0.002 0.000 0.271 89 S C -0.066 174.535 174.600 0.002 0.000 1.148 89 S CA -0.589 57.616 58.200 0.008 0.000 0.914 89 S CB 2.181 65.360 63.200 -0.035 0.000 1.096 89 S HN 0.871 nan 8.310 nan 0.000 0.471 90 E N 3.071 123.268 120.200 -0.005 0.000 2.107 90 E HA 0.097 4.448 4.350 0.002 0.000 0.191 90 E C 1.173 177.762 176.600 -0.018 0.000 0.982 90 E CA 1.497 57.893 56.400 -0.007 0.000 0.809 90 E CB 0.078 29.776 29.700 -0.003 0.000 0.756 90 E HN 0.716 nan 8.360 nan 0.000 0.459 91 N N -1.226 117.460 118.700 -0.022 0.000 2.159 91 N HA 0.177 4.918 4.740 0.002 0.000 0.217 91 N C -0.798 174.694 175.510 -0.031 0.000 1.223 91 N CA 0.599 53.634 53.050 -0.025 0.000 0.896 91 N CB 1.681 40.161 38.487 -0.011 0.000 1.064 91 N HN 0.152 nan 8.380 nan 0.000 0.518 92 G N 1.664 110.438 108.800 -0.043 0.000 3.367 92 G HA2 -0.106 3.855 3.960 0.002 0.000 0.686 92 G HA3 -0.106 3.855 3.960 0.002 0.000 0.686 92 G C -1.090 173.815 174.900 0.008 0.000 1.146 92 G CA -0.696 44.400 45.100 -0.007 0.000 0.913 92 G HN 0.226 nan 8.290 nan 0.000 0.554 93 C N 2.667 121.962 119.300 -0.009 0.000 2.626 93 C HA 0.891 5.352 4.460 0.002 0.000 0.310 93 C C 0.490 175.431 174.990 -0.082 0.000 1.191 93 C CA -0.045 58.940 59.018 -0.055 0.000 1.517 93 C CB 1.331 29.023 27.740 -0.080 0.000 2.102 93 C HN 1.244 nan 8.230 nan 0.000 0.479 94 S N 4.404 120.037 115.700 -0.113 0.000 2.457 94 S HA 0.652 5.123 4.470 0.002 0.000 0.289 94 S C -0.678 173.812 174.600 -0.184 0.000 1.163 94 S CA -0.429 57.681 58.200 -0.149 0.000 1.078 94 S CB 1.200 64.311 63.200 -0.148 0.000 0.987 94 S HN 0.777 nan 8.310 nan 0.000 0.482 95 L N 4.276 125.399 121.223 -0.165 0.000 2.362 95 L HA 0.754 5.095 4.340 0.002 0.000 0.271 95 L C -1.211 175.599 176.870 -0.099 0.000 1.002 95 L CA -0.533 54.217 54.840 -0.150 0.000 0.818 95 L CB 1.709 43.696 42.059 -0.119 0.000 1.298 95 L HN 0.430 nan 8.230 nan 0.000 0.420 96 V N 5.662 125.535 119.914 -0.068 0.000 2.459 96 V HA 0.500 4.621 4.120 0.002 0.000 0.295 96 V C -0.208 175.936 176.094 0.083 0.000 1.029 96 V CA -0.482 61.846 62.300 0.046 0.000 0.874 96 V CB 1.522 33.418 31.823 0.122 0.000 0.985 96 V HN 0.655 nan 8.190 nan 0.000 0.438 97 L N 5.648 126.924 121.223 0.088 0.000 2.334 97 L HA 0.664 5.005 4.340 0.002 0.000 0.276 97 L C -0.693 176.188 176.870 0.018 0.000 1.014 97 L CA -0.166 54.689 54.840 0.025 0.000 0.815 97 L CB 1.717 43.738 42.059 -0.063 0.000 1.268 97 L HN 0.503 nan 8.230 nan 0.000 0.428 98 I N 3.104 123.622 120.570 -0.087 0.000 2.569 98 I HA 0.458 4.629 4.170 0.002 0.000 0.290 98 I C -0.803 175.210 176.117 -0.173 0.000 1.088 98 I CA -0.476 60.672 61.300 -0.254 0.000 1.047 98 I CB 2.074 39.887 38.000 -0.313 0.000 1.237 98 I HN 0.645 nan 8.210 nan 0.000 0.421 99 E N 6.250 126.375 120.200 -0.125 0.000 2.433 99 E HA 0.430 4.781 4.350 0.002 0.000 0.278 99 E C -1.769 174.924 176.600 0.155 0.000 0.976 99 E CA -0.930 55.478 56.400 0.013 0.000 0.793 99 E CB 2.557 32.239 29.700 -0.029 0.000 1.311 99 E HN 0.325 nan 8.360 nan 0.000 0.460 100 L N 2.909 124.243 121.223 0.185 0.000 2.360 100 L HA 0.205 4.546 4.340 0.002 0.000 0.276 100 L C 0.052 177.013 176.870 0.152 0.000 1.121 100 L CA 0.255 55.178 54.840 0.139 0.000 0.845 100 L CB 0.926 43.069 42.059 0.140 0.000 1.143 100 L HN 0.777 nan 8.230 nan 0.000 0.452 101 S N 2.952 118.663 115.700 0.018 0.000 2.584 101 S HA 0.446 4.917 4.470 0.002 0.000 0.273 101 S C -0.397 174.023 174.600 -0.299 0.000 1.311 101 S CA -0.870 57.266 58.200 -0.106 0.000 1.034 101 S CB 2.448 65.611 63.200 -0.063 0.000 0.939 101 S HN 0.633 nan 8.310 nan 0.000 0.513 102 D N 0.000 120.012 120.400 -0.646 0.000 6.856 102 D HA 0.000 4.641 4.640 0.002 0.000 0.175 102 D CA 0.000 53.704 54.000 -0.493 0.000 0.868 102 D CB 0.000 40.437 40.800 -0.606 0.000 0.688 102 D HN 0.000 nan 8.370 nan 0.000 0.683