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 1rew_1_A DATA FIRST_RESID 12 DATA SEQUENCE SScKRHPLYV DFSDVGWNDW IVAPPGYHAF YcHGEcPFPL ADHLNSTNHA DATA SEQUENCE IVQTLVNSVN SKIPKACcVP TELSAISMLY LDENEKVVLK NYQDMVVEGc DATA SEQUENCE GcR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.643 174.600 0.071 0.000 1.055 12 S CA 0.000 58.245 58.200 0.075 0.000 1.107 12 S CB 0.000 63.266 63.200 0.110 0.000 0.593 13 S N 2.216 117.953 115.700 0.061 0.000 2.632 13 S HA 0.372 4.842 4.470 -0.000 0.000 0.267 13 S C 0.586 175.222 174.600 0.061 0.000 1.276 13 S CA -0.420 57.809 58.200 0.049 0.000 0.998 13 S CB 1.017 64.246 63.200 0.048 0.000 0.953 13 S HN 1.019 nan 8.310 nan 0.000 0.547 14 c N 3.379 122.001 118.600 0.037 0.000 2.298 14 c HA 0.192 4.762 4.570 -0.000 0.000 0.395 14 c C 0.273 174.394 174.090 0.051 0.000 1.526 14 c CA 0.431 56.786 56.329 0.044 0.000 1.458 14 c CB -2.266 40.256 42.510 0.020 0.000 2.506 14 c HN 0.904 nan 8.230 nan 0.000 0.604 15 K N 4.601 125.019 120.400 0.031 0.000 2.617 15 K HA 0.458 4.778 4.320 -0.000 0.000 0.293 15 K C -1.163 175.334 176.600 -0.171 0.000 1.034 15 K CA -0.992 55.245 56.287 -0.084 0.000 0.884 15 K CB 0.702 33.099 32.500 -0.172 0.000 1.541 15 K HN 0.664 nan 8.250 nan 0.000 0.409 16 R N 1.200 121.562 120.500 -0.231 0.000 2.441 16 R HA 0.226 4.566 4.340 -0.000 0.000 0.284 16 R C -0.766 175.287 176.300 -0.413 0.000 1.070 16 R CA -0.241 55.728 56.100 -0.218 0.000 1.047 16 R CB 0.539 30.717 30.300 -0.204 0.000 1.016 16 R HN 0.613 nan 8.270 nan 0.000 0.477 17 H N 3.391 122.308 119.070 -0.256 0.000 2.679 17 H HA 0.342 4.898 4.556 0.000 0.000 0.367 17 H C -2.228 173.073 175.328 -0.045 0.000 1.162 17 H CA -2.166 53.701 56.048 -0.303 0.000 1.181 17 H CB 1.964 31.236 29.762 -0.816 0.000 1.693 17 H HN 0.515 nan 8.280 nan 0.000 0.538 18 P HA 0.082 nan 4.420 nan 0.000 0.271 18 P C -0.658 176.748 177.300 0.176 0.000 1.216 18 P CA -0.259 62.960 63.100 0.198 0.000 0.776 18 P CB 0.880 32.667 31.700 0.144 0.000 0.881 19 L N 4.035 125.256 121.223 -0.003 0.000 2.753 19 L HA 0.387 4.727 4.340 -0.000 0.000 0.259 19 L C -1.983 174.748 176.870 -0.231 0.000 0.958 19 L CA -0.820 54.018 54.840 -0.004 0.000 0.955 19 L CB 1.005 43.152 42.059 0.147 0.000 1.317 19 L HN 0.221 nan 8.230 nan 0.000 0.436 20 Y N 4.649 124.732 120.300 -0.361 0.000 2.320 20 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 20 Y C -0.684 174.895 175.900 -0.536 0.000 1.055 20 Y CA -0.443 57.306 58.100 -0.586 0.000 1.143 20 Y CB 1.565 39.661 38.460 -0.607 0.000 1.193 20 Y HN 0.383 nan 8.280 nan 0.000 0.477 21 V N 6.896 126.077 119.914 -1.221 0.000 2.333 21 V HA 0.162 4.282 4.120 -0.000 0.000 0.274 21 V C -0.420 174.988 176.094 -1.143 0.000 1.028 21 V CA -0.762 60.960 62.300 -0.963 0.000 0.851 21 V CB 0.993 32.257 31.823 -0.931 0.000 1.000 21 V HN 0.725 nan 8.190 nan 0.000 0.456 22 D N 3.827 123.851 120.400 -0.628 0.000 2.280 22 D HA 0.251 4.891 4.640 -0.000 0.000 0.236 22 D C 0.514 176.637 176.300 -0.295 0.000 1.082 22 D CA -0.423 53.321 54.000 -0.427 0.000 0.834 22 D CB 1.448 42.215 40.800 -0.056 0.000 1.100 22 D HN 0.302 nan 8.370 nan 0.000 0.486 23 F N 1.789 121.686 119.950 -0.088 0.000 2.293 23 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 23 F C 2.612 178.384 175.800 -0.047 0.000 1.086 23 F CA 0.315 58.284 58.000 -0.051 0.000 1.375 23 F CB -0.633 38.381 39.000 0.023 0.000 1.045 23 F HN 0.323 nan 8.300 nan 0.000 0.516 24 S N -0.096 115.674 115.700 0.117 0.000 2.356 24 S HA -0.183 4.287 4.470 -0.000 0.000 0.223 24 S C 1.570 176.172 174.600 0.003 0.000 1.032 24 S CA 1.559 59.798 58.200 0.064 0.000 1.005 24 S CB -0.338 62.888 63.200 0.044 0.000 0.867 24 S HN 0.323 nan 8.310 nan 0.000 0.449 25 D N 0.860 121.234 120.400 -0.043 0.000 2.264 25 D HA -0.055 4.585 4.640 -0.000 0.000 0.208 25 D C 1.742 177.957 176.300 -0.142 0.000 0.966 25 D CA 0.830 54.779 54.000 -0.084 0.000 0.864 25 D CB -0.160 40.581 40.800 -0.098 0.000 0.933 25 D HN 0.490 nan 8.370 nan 0.000 0.499 26 V N -3.996 115.794 119.914 -0.207 0.000 3.660 26 V HA 0.496 4.616 4.120 -0.000 0.000 0.276 26 V C 1.340 177.212 176.094 -0.370 0.000 1.317 26 V CA 0.453 62.521 62.300 -0.387 0.000 1.097 26 V CB 0.060 31.456 31.823 -0.713 0.000 0.863 26 V HN 0.145 nan 8.190 nan 0.000 0.438 27 G N -0.618 108.104 108.800 -0.130 0.000 2.142 27 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.225 27 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.225 27 G C -0.215 174.855 174.900 0.282 0.000 1.015 27 G CA 0.206 45.333 45.100 0.045 0.000 0.716 27 G HN 0.533 nan 8.290 nan 0.000 0.508 28 W N 0.461 121.826 121.300 0.107 0.000 3.102 28 W HA 0.367 5.027 4.660 0.000 0.000 0.401 28 W C 1.176 177.634 176.519 -0.102 0.000 1.070 28 W CA -0.968 56.388 57.345 0.018 0.000 1.921 28 W CB -0.510 28.824 29.460 -0.209 0.000 1.118 28 W HN 0.194 nan 8.180 nan 0.000 0.647 29 N N 1.083 119.909 118.700 0.211 0.000 2.364 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.183 29 N C 1.330 176.897 175.510 0.096 0.000 1.022 29 N CA 1.859 54.986 53.050 0.128 0.000 0.883 29 N CB -0.198 38.361 38.487 0.119 0.000 0.965 29 N HN 0.291 nan 8.380 nan 0.000 0.438 30 D N -1.031 119.460 120.400 0.152 0.000 2.271 30 D HA -0.085 4.555 4.640 -0.000 0.000 0.206 30 D C 1.782 178.200 176.300 0.196 0.000 0.967 30 D CA 0.362 54.457 54.000 0.158 0.000 0.867 30 D CB -0.749 40.157 40.800 0.176 0.000 0.960 30 D HN 0.528 nan 8.370 nan 0.000 0.509 31 W N 1.174 122.469 121.300 -0.009 0.000 2.842 31 W HA 0.375 5.035 4.660 -0.000 0.000 0.267 31 W C -0.009 176.479 176.519 -0.052 0.000 1.219 31 W CA -0.498 56.814 57.345 -0.055 0.000 1.458 31 W CB -0.121 29.252 29.460 -0.145 0.000 1.006 31 W HN -0.284 nan 8.180 nan 0.000 0.603 32 I N 2.907 123.104 120.570 -0.621 0.000 2.304 32 I HA 0.013 4.183 4.170 -0.000 0.000 0.291 32 I C 1.554 177.544 176.117 -0.211 0.000 1.018 32 I CA -0.363 60.584 61.300 -0.589 0.000 1.260 32 I CB 1.911 39.245 38.000 -1.111 0.000 1.390 32 I HN -0.174 nan 8.210 nan 0.000 0.475 33 V N 5.660 125.527 119.914 -0.079 0.000 3.052 33 V HA 0.447 4.566 4.120 -0.000 0.000 0.254 33 V C 0.691 176.796 176.094 0.019 0.000 1.100 33 V CA 1.104 63.399 62.300 -0.009 0.000 1.112 33 V CB 0.198 32.026 31.823 0.009 0.000 0.738 33 V HN 0.763 nan 8.190 nan 0.000 0.469 34 A N 0.763 123.594 122.820 0.018 0.000 2.577 34 A HA 0.803 5.123 4.320 -0.000 0.000 0.297 34 A C -3.220 174.418 177.584 0.090 0.000 1.060 34 A CA -1.034 51.044 52.037 0.069 0.000 0.697 34 A CB 1.279 20.311 19.000 0.054 0.000 1.281 34 A HN 0.194 nan 8.150 nan 0.000 0.402 35 P HA 0.427 nan 4.420 nan 0.000 0.282 35 P C -2.270 175.191 177.300 0.269 0.000 1.287 35 P CA -1.309 61.900 63.100 0.181 0.000 0.792 35 P CB 0.417 32.214 31.700 0.162 0.000 1.163 36 P HA 0.102 nan 4.420 nan 0.000 0.226 36 P C 0.521 177.817 177.300 -0.006 0.000 1.153 36 P CA 1.150 64.353 63.100 0.172 0.000 0.777 36 P CB -0.141 31.627 31.700 0.113 0.000 0.794 37 G N -1.736 106.953 108.800 -0.186 0.000 2.349 37 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 37 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 37 G C -2.259 172.344 174.900 -0.495 0.000 1.380 37 G CA -0.687 43.937 45.100 -0.795 0.000 0.811 37 G HN 0.035 nan 8.290 nan 0.000 0.519 38 Y N -1.907 117.700 120.300 -1.156 0.000 2.656 38 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 38 Y C -1.117 174.324 175.900 -0.766 0.000 1.179 38 Y CA -1.658 56.071 58.100 -0.618 0.000 1.050 38 Y CB 0.583 38.895 38.460 -0.248 0.000 1.308 38 Y HN 0.649 nan 8.280 nan 0.000 0.456 39 H N 1.589 120.517 119.070 -0.236 0.000 2.864 39 H HA 0.612 5.168 4.556 -0.000 0.000 0.281 39 H C 0.415 175.503 175.328 -0.400 0.000 1.093 39 H CA 0.557 56.353 56.048 -0.420 0.000 1.453 39 H CB 1.676 31.221 29.762 -0.363 0.000 1.462 39 H HN 0.886 nan 8.280 nan 0.000 0.480 40 A N 4.072 126.584 122.820 -0.513 0.000 1.956 40 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 40 A C 0.031 177.741 177.584 0.211 0.000 1.188 40 A CA -0.021 51.958 52.037 -0.097 0.000 0.675 40 A CB -0.148 18.700 19.000 -0.254 0.000 0.845 40 A HN 0.680 nan 8.150 nan 0.000 0.455 41 F N -3.342 116.672 119.950 0.106 0.000 2.182 41 F HA -0.093 4.434 4.527 -0.000 0.000 0.318 41 F C -0.072 175.879 175.800 0.250 0.000 0.197 41 F CA 1.056 59.145 58.000 0.148 0.000 0.911 41 F CB -1.252 37.801 39.000 0.088 0.000 4.132 41 F HN 0.731 nan 8.300 nan 0.000 0.140 42 Y N -2.469 118.022 120.300 0.318 0.000 2.689 42 Y HA 0.746 5.296 4.550 0.000 0.000 0.333 42 Y C -1.209 174.856 175.900 0.275 0.000 1.208 42 Y CA -1.921 56.316 58.100 0.228 0.000 1.055 42 Y CB 1.200 39.745 38.460 0.142 0.000 1.304 42 Y HN 0.781 nan 8.280 nan 0.000 0.455 43 c N 2.104 120.907 118.600 0.338 0.000 2.382 43 c HA 0.786 5.356 4.570 -0.000 0.000 0.327 43 c C -0.804 173.530 174.090 0.406 0.000 1.250 43 c CA -0.057 56.423 56.329 0.253 0.000 1.707 43 c CB 0.006 42.627 42.510 0.186 0.000 2.272 43 c HN 0.967 nan 8.230 nan 0.000 0.506 44 H N -0.109 119.119 119.070 0.264 0.000 3.094 44 H HA 0.652 5.208 4.556 -0.000 0.000 0.346 44 H C -0.327 175.140 175.328 0.232 0.000 1.238 44 H CA 1.106 57.287 56.048 0.222 0.000 1.209 44 H CB 1.589 31.435 29.762 0.140 0.000 1.911 44 H HN 1.199 nan 8.280 nan 0.000 0.540 45 G N 2.243 110.813 108.800 -0.383 0.000 2.339 45 G HA2 0.073 4.033 3.960 -0.000 0.000 0.381 45 G HA3 0.073 4.033 3.960 -0.000 0.000 0.381 45 G C -1.259 173.558 174.900 -0.137 0.000 1.400 45 G CA -0.628 44.376 45.100 -0.160 0.000 1.002 45 G HN 0.734 nan 8.290 nan 0.000 0.633 46 E N -1.167 118.997 120.200 -0.060 0.000 2.404 46 E HA 0.375 4.725 4.350 -0.000 0.000 0.261 46 E C -0.275 176.313 176.600 -0.019 0.000 1.074 46 E CA -0.280 56.099 56.400 -0.036 0.000 0.917 46 E CB 0.530 30.228 29.700 -0.004 0.000 0.965 46 E HN 0.514 nan 8.360 nan 0.000 0.433 47 c N 6.860 125.453 118.600 -0.012 0.000 2.248 47 c HA 0.412 4.982 4.570 -0.000 0.000 0.320 47 c C -2.082 172.015 174.090 0.012 0.000 1.065 47 c CA -1.402 54.924 56.329 -0.005 0.000 1.558 47 c CB -0.580 41.931 42.510 0.002 0.000 1.787 47 c HN 0.566 nan 8.230 nan 0.000 0.426 48 P HA 0.301 nan 4.420 nan 0.000 0.278 48 P C -0.786 176.549 177.300 0.058 0.000 1.266 48 P CA -0.479 62.643 63.100 0.037 0.000 0.807 48 P CB 0.923 32.633 31.700 0.015 0.000 1.094 49 F N 2.459 122.397 119.950 -0.021 0.000 2.404 49 F HA 0.435 4.962 4.527 -0.000 0.000 0.345 49 F C -1.799 173.988 175.800 -0.022 0.000 1.110 49 F CA -1.914 56.072 58.000 -0.024 0.000 1.130 49 F CB 0.290 39.277 39.000 -0.021 0.000 1.129 49 F HN 0.199 nan 8.300 nan 0.000 0.500 50 P HA 0.338 nan 4.420 nan 0.000 0.281 50 P C -1.346 175.692 177.300 -0.436 0.000 1.264 50 P CA -0.619 61.791 63.100 -1.150 0.000 0.824 50 P CB 1.471 32.508 31.700 -1.105 0.000 1.092 51 L N 0.986 122.035 121.223 -0.290 0.000 2.315 51 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 51 L C 0.990 177.727 176.870 -0.221 0.000 1.089 51 L CA -0.615 54.110 54.840 -0.192 0.000 0.833 51 L CB 0.344 42.338 42.059 -0.108 0.000 1.170 51 L HN 0.476 nan 8.230 nan 0.000 0.442 52 A N 2.407 125.063 122.820 -0.273 0.000 2.313 52 A HA 0.048 4.368 4.320 -0.000 0.000 0.261 52 A C 1.209 178.614 177.584 -0.299 0.000 1.090 52 A CA -0.323 51.533 52.037 -0.301 0.000 0.807 52 A CB 0.367 19.133 19.000 -0.391 0.000 1.055 52 A HN 0.867 nan 8.150 nan 0.000 0.492 53 D N 0.148 120.430 120.400 -0.196 0.000 2.133 53 D HA -0.276 4.364 4.640 -0.000 0.000 0.192 53 D C 1.445 177.690 176.300 -0.092 0.000 1.001 53 D CA 2.300 56.237 54.000 -0.104 0.000 0.844 53 D CB -0.214 40.566 40.800 -0.034 0.000 0.944 53 D HN 0.878 nan 8.370 nan 0.000 0.447 54 H N -0.579 118.469 119.070 -0.038 0.000 2.560 54 H HA 0.042 4.598 4.556 -0.000 0.000 0.283 54 H C 1.973 177.281 175.328 -0.034 0.000 1.028 54 H CA 0.519 56.545 56.048 -0.037 0.000 1.221 54 H CB -0.618 29.118 29.762 -0.043 0.000 1.363 54 H HN 0.208 nan 8.280 nan 0.000 0.594 55 L N 0.033 121.139 121.223 -0.196 0.000 2.591 55 L HA 0.081 4.421 4.340 -0.000 0.000 0.228 55 L C 0.012 176.853 176.870 -0.049 0.000 1.133 55 L CA 0.038 54.814 54.840 -0.107 0.000 0.880 55 L CB -0.530 41.437 42.059 -0.154 0.000 1.033 55 L HN 0.329 nan 8.230 nan 0.000 0.450 56 N N 0.420 119.096 118.700 -0.041 0.000 2.698 56 N HA -0.175 4.565 4.740 -0.000 0.000 0.258 56 N C -0.248 175.257 175.510 -0.009 0.000 0.978 56 N CA 0.191 53.230 53.050 -0.017 0.000 0.777 56 N CB -0.712 37.775 38.487 -0.000 0.000 0.907 56 N HN 0.221 nan 8.380 nan 0.000 0.543 57 S N -0.298 115.391 115.700 -0.018 0.000 2.617 57 S HA 0.360 4.830 4.470 -0.000 0.000 0.269 57 S C 1.039 175.648 174.600 0.015 0.000 1.292 57 S CA -0.650 57.550 58.200 -0.001 0.000 1.010 57 S CB 1.046 64.239 63.200 -0.011 0.000 0.944 57 S HN 0.378 nan 8.310 nan 0.000 0.536 58 T N 0.615 115.191 114.554 0.036 0.000 2.874 58 T HA 0.267 4.617 4.350 -0.000 0.000 0.281 58 T C 1.151 175.884 174.700 0.055 0.000 0.994 58 T CA -0.853 61.277 62.100 0.049 0.000 1.015 58 T CB 0.314 69.227 68.868 0.074 0.000 1.028 58 T HN 0.418 nan 8.240 nan 0.000 0.523 59 N N 0.529 119.261 118.700 0.054 0.000 2.091 59 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 59 N C 1.678 177.224 175.510 0.060 0.000 1.021 59 N CA 1.555 54.635 53.050 0.049 0.000 0.862 59 N CB -0.781 37.734 38.487 0.047 0.000 1.018 59 N HN 0.766 nan 8.380 nan 0.000 0.429 60 H N 0.648 119.727 119.070 0.014 0.000 2.353 60 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 60 H C 1.714 177.053 175.328 0.019 0.000 1.090 60 H CA 1.675 57.732 56.048 0.016 0.000 1.327 60 H CB 0.086 29.856 29.762 0.014 0.000 1.383 60 H HN 0.211 nan 8.280 nan 0.000 0.508 61 A N 1.023 123.919 122.820 0.125 0.000 1.930 61 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 61 A C 2.768 180.357 177.584 0.009 0.000 1.175 61 A CA 1.205 53.286 52.037 0.075 0.000 0.627 61 A CB -0.702 18.346 19.000 0.080 0.000 0.815 61 A HN 0.428 nan 8.150 nan 0.000 0.443 62 I N -0.517 120.060 120.570 0.012 0.000 2.179 62 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 62 I C 2.373 178.494 176.117 0.006 0.000 1.088 62 I CA 1.240 62.555 61.300 0.025 0.000 1.357 62 I CB -0.284 37.733 38.000 0.027 0.000 1.051 62 I HN 0.162 nan 8.210 nan 0.000 0.409 63 V N 0.289 120.169 119.914 -0.058 0.000 2.295 63 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 63 V C 2.443 178.457 176.094 -0.134 0.000 1.049 63 V CA 2.064 64.305 62.300 -0.099 0.000 1.024 63 V CB -0.738 31.000 31.823 -0.142 0.000 0.648 63 V HN 0.508 nan 8.190 nan 0.000 0.447 64 Q N -0.373 119.298 119.800 -0.215 0.000 2.096 64 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 64 Q C 2.273 178.240 176.000 -0.056 0.000 0.982 64 Q CA 2.261 57.969 55.803 -0.159 0.000 0.850 64 Q CB -0.195 28.453 28.738 -0.149 0.000 0.901 64 Q HN 0.666 nan 8.270 nan 0.000 0.422 65 T N 1.154 115.700 114.554 -0.013 0.000 2.720 65 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 65 T C 1.746 176.456 174.700 0.016 0.000 1.037 65 T CA 1.255 63.379 62.100 0.039 0.000 1.144 65 T CB -0.169 68.763 68.868 0.107 0.000 0.864 65 T HN 0.238 nan 8.240 nan 0.000 0.444 66 L N 0.494 121.711 121.223 -0.010 0.000 2.093 66 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 66 L C 2.614 179.420 176.870 -0.105 0.000 1.085 66 L CA 0.719 55.496 54.840 -0.106 0.000 0.755 66 L CB -0.475 41.529 42.059 -0.092 0.000 0.904 66 L HN 0.133 nan 8.230 nan 0.000 0.435 67 V N 0.233 120.102 119.914 -0.076 0.000 2.343 67 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 67 V C 2.344 178.405 176.094 -0.054 0.000 1.051 67 V CA 2.028 64.288 62.300 -0.066 0.000 1.036 67 V CB -0.794 30.992 31.823 -0.061 0.000 0.654 67 V HN 0.617 nan 8.190 nan 0.000 0.451 68 N N 0.859 119.534 118.700 -0.042 0.000 2.205 68 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 68 N C 2.021 177.507 175.510 -0.040 0.000 1.015 68 N CA 1.954 54.987 53.050 -0.028 0.000 0.862 68 N CB -0.008 38.474 38.487 -0.009 0.000 0.986 68 N HN 0.602 nan 8.380 nan 0.000 0.429 69 S N -0.425 115.234 115.700 -0.068 0.000 2.453 69 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 69 S C 2.075 176.622 174.600 -0.090 0.000 1.005 69 S CA 0.714 58.858 58.200 -0.093 0.000 0.949 69 S CB -0.208 62.883 63.200 -0.181 0.000 0.774 69 S HN 0.120 nan 8.310 nan 0.000 0.510 70 V N 1.589 121.452 119.914 -0.084 0.000 2.446 70 V HA 0.205 4.325 4.120 -0.000 0.000 0.244 70 V C 0.817 176.884 176.094 -0.045 0.000 1.039 70 V CA 1.089 63.348 62.300 -0.068 0.000 1.045 70 V CB -0.642 31.140 31.823 -0.068 0.000 0.681 70 V HN 0.621 nan 8.190 nan 0.000 0.459 71 N N -0.622 118.055 118.700 -0.038 0.000 2.549 71 N HA 0.071 4.811 4.740 -0.000 0.000 0.290 71 N C 0.640 176.139 175.510 -0.019 0.000 1.122 71 N CA 0.564 53.599 53.050 -0.025 0.000 0.885 71 N CB 2.071 40.545 38.487 -0.021 0.000 1.455 71 N HN 0.127 nan 8.380 nan 0.000 0.521 72 S N 2.608 118.300 115.700 -0.014 0.000 2.603 72 S HA -0.011 4.459 4.470 -0.000 0.000 0.229 72 S C 1.256 175.855 174.600 -0.002 0.000 0.972 72 S CA 0.574 58.770 58.200 -0.007 0.000 0.935 72 S CB -0.031 63.166 63.200 -0.004 0.000 0.769 72 S HN 0.560 nan 8.310 nan 0.000 0.536 73 K N 0.263 120.662 120.400 -0.002 0.000 2.280 73 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 73 K C 0.035 176.638 176.600 0.004 0.000 1.047 73 K CA 0.527 56.815 56.287 0.002 0.000 0.942 73 K CB -0.101 32.399 32.500 0.000 0.000 0.739 73 K HN 0.393 nan 8.250 nan 0.000 0.457 74 I N 3.155 123.726 120.570 0.001 0.000 2.352 74 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 74 I C -2.110 174.012 176.117 0.009 0.000 1.036 74 I CA -3.447 57.856 61.300 0.005 0.000 1.336 74 I CB 0.350 38.348 38.000 -0.004 0.000 1.407 74 I HN -0.095 nan 8.210 nan 0.000 0.497 75 P HA 0.155 nan 4.420 nan 0.000 0.272 75 P C -0.304 177.009 177.300 0.022 0.000 1.240 75 P CA -0.519 62.594 63.100 0.021 0.000 0.791 75 P CB 0.954 32.671 31.700 0.028 0.000 0.978 76 K N 0.313 120.727 120.400 0.022 0.000 2.180 76 K HA 0.409 4.729 4.320 -0.000 0.000 0.251 76 K C 0.690 177.309 176.600 0.033 0.000 1.014 76 K CA -0.468 55.833 56.287 0.024 0.000 0.913 76 K CB 0.188 32.700 32.500 0.021 0.000 1.008 76 K HN 0.513 nan 8.250 nan 0.000 0.490 77 A N 0.757 123.599 122.820 0.037 0.000 2.366 77 A HA 0.099 4.419 4.320 -0.000 0.000 0.250 77 A C -0.290 177.314 177.584 0.033 0.000 1.099 77 A CA -0.330 51.736 52.037 0.048 0.000 0.794 77 A CB 0.361 19.390 19.000 0.049 0.000 1.056 77 A HN 0.767 nan 8.150 nan 0.000 0.499 78 C N -0.015 119.308 119.300 0.038 0.000 2.507 78 C HA 0.561 5.021 4.460 -0.000 0.000 0.319 78 C C 0.294 175.303 174.990 0.031 0.000 1.208 78 C CA -0.729 58.306 59.018 0.029 0.000 1.619 78 C CB 0.352 28.116 27.740 0.041 0.000 2.230 78 C HN 0.946 nan 8.230 nan 0.000 0.492 79 c N 6.857 125.470 118.600 0.022 0.000 2.464 79 c HA 0.699 5.269 4.570 -0.000 0.000 0.370 79 c C 0.141 174.278 174.090 0.077 0.000 1.267 79 c CA 0.074 56.426 56.329 0.038 0.000 1.781 79 c CB -1.941 40.581 42.510 0.020 0.000 2.431 79 c HN 0.814 nan 8.230 nan 0.000 0.556 80 V N 4.042 124.002 119.914 0.077 0.000 3.160 80 V HA 0.744 4.864 4.120 -0.000 0.000 0.310 80 V C -2.902 173.244 176.094 0.086 0.000 1.181 80 V CA -2.543 59.813 62.300 0.093 0.000 1.047 80 V CB 1.511 33.381 31.823 0.078 0.000 1.068 80 V HN 0.560 nan 8.190 nan 0.000 0.441 81 P HA 0.285 nan 4.420 nan 0.000 0.271 81 P C 0.510 177.847 177.300 0.062 0.000 1.216 81 P CA 0.346 63.497 63.100 0.084 0.000 0.771 81 P CB 0.706 32.469 31.700 0.106 0.000 0.864 82 T N -1.119 113.463 114.554 0.046 0.000 3.003 82 T HA 0.208 4.558 4.350 -0.000 0.000 0.261 82 T C 0.183 174.902 174.700 0.033 0.000 1.003 82 T CA -0.085 62.037 62.100 0.037 0.000 0.917 82 T CB 0.190 69.075 68.868 0.028 0.000 1.084 82 T HN 0.435 nan 8.240 nan 0.000 0.522 83 E N 0.522 120.742 120.200 0.034 0.000 2.304 83 E HA 0.614 4.964 4.350 -0.000 0.000 0.277 83 E C -1.870 174.759 176.600 0.047 0.000 0.898 83 E CA -0.807 55.612 56.400 0.033 0.000 0.764 83 E CB 1.713 31.423 29.700 0.017 0.000 1.216 83 E HN 0.243 nan 8.360 nan 0.000 0.419 84 L N 2.050 123.309 121.223 0.060 0.000 2.350 84 L HA 0.625 4.965 4.340 -0.000 0.000 0.260 84 L C -0.401 176.518 176.870 0.081 0.000 1.015 84 L CA -0.728 54.163 54.840 0.085 0.000 0.821 84 L CB 2.224 44.343 42.059 0.101 0.000 1.370 84 L HN 0.641 nan 8.230 nan 0.000 0.416 85 S N 0.130 115.891 115.700 0.103 0.000 2.671 85 S HA 0.931 5.401 4.470 -0.000 0.000 0.299 85 S C -0.625 174.038 174.600 0.105 0.000 1.116 85 S CA -0.695 57.561 58.200 0.093 0.000 0.912 85 S CB 1.942 65.197 63.200 0.092 0.000 1.130 85 S HN 0.767 nan 8.310 nan 0.000 0.501 86 A N 0.818 123.690 122.820 0.087 0.000 2.279 86 A HA 0.839 5.159 4.320 -0.000 0.000 0.303 86 A C -0.024 177.604 177.584 0.073 0.000 1.108 86 A CA -1.020 51.067 52.037 0.084 0.000 0.830 86 A CB -0.030 19.012 19.000 0.070 0.000 1.106 86 A HN 1.329 nan 8.150 nan 0.000 0.493 87 I N -1.894 118.709 120.570 0.056 0.000 2.828 87 I HA 0.704 4.874 4.170 -0.000 0.000 0.302 87 I C -0.297 175.870 176.117 0.084 0.000 1.101 87 I CA -0.557 60.760 61.300 0.028 0.000 1.031 87 I CB 2.349 40.283 38.000 -0.110 0.000 1.231 87 I HN 0.339 nan 8.210 nan 0.000 0.427 88 S N 5.093 120.840 115.700 0.078 0.000 2.578 88 S HA 0.749 5.219 4.470 -0.000 0.000 0.283 88 S C -0.378 174.296 174.600 0.124 0.000 1.195 88 S CA -0.702 57.564 58.200 0.110 0.000 1.050 88 S CB 1.149 64.389 63.200 0.067 0.000 1.012 88 S HN 0.559 nan 8.310 nan 0.000 0.511 89 M N 2.373 122.088 119.600 0.191 0.000 2.484 89 M HA 0.443 4.923 4.480 -0.000 0.000 0.289 89 M C -1.818 174.576 176.300 0.157 0.000 1.206 89 M CA -0.766 54.627 55.300 0.156 0.000 0.892 89 M CB 1.877 34.547 32.600 0.117 0.000 1.712 89 M HN 0.336 nan 8.290 nan 0.000 0.462 90 L N 2.963 124.231 121.223 0.075 0.000 2.307 90 L HA 0.659 4.999 4.340 -0.000 0.000 0.284 90 L C -1.032 175.867 176.870 0.049 0.000 1.023 90 L CA -0.201 54.647 54.840 0.014 0.000 0.810 90 L CB 1.133 43.187 42.059 -0.009 0.000 1.231 90 L HN 0.621 nan 8.230 nan 0.000 0.423 91 Y N 1.986 122.280 120.300 -0.011 0.000 2.677 91 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 91 Y C -1.620 174.314 175.900 0.057 0.000 1.154 91 Y CA -1.573 56.524 58.100 -0.006 0.000 1.070 91 Y CB 1.127 39.608 38.460 0.035 0.000 1.294 91 Y HN 0.285 nan 8.280 nan 0.000 0.475 92 L N 2.989 124.441 121.223 0.380 0.000 2.295 92 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 92 L C -0.717 176.382 176.870 0.381 0.000 1.035 92 L CA -0.703 54.287 54.840 0.250 0.000 0.806 92 L CB 1.236 43.408 42.059 0.188 0.000 1.214 92 L HN 0.845 nan 8.230 nan 0.000 0.426 93 D N 0.690 121.226 120.400 0.227 0.000 2.539 93 D HA 0.055 4.695 4.640 -0.000 0.000 0.276 93 D C 0.811 177.164 176.300 0.089 0.000 1.206 93 D CA -0.572 53.553 54.000 0.207 0.000 1.081 93 D CB 0.480 41.386 40.800 0.177 0.000 1.142 93 D HN 0.429 nan 8.370 nan 0.000 0.595 94 E N -0.533 119.694 120.200 0.045 0.000 2.136 94 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 94 E C 1.028 177.636 176.600 0.014 0.000 1.019 94 E CA 1.570 57.975 56.400 0.009 0.000 0.819 94 E CB -0.147 29.550 29.700 -0.005 0.000 0.739 94 E HN 0.584 nan 8.360 nan 0.000 0.458 95 N N -0.261 118.451 118.700 0.020 0.000 2.270 95 N HA -0.055 4.685 4.740 -0.000 0.000 0.198 95 N C -0.295 175.227 175.510 0.019 0.000 1.117 95 N CA 0.282 53.340 53.050 0.014 0.000 0.845 95 N CB 0.616 39.107 38.487 0.007 0.000 0.980 95 N HN 0.120 nan 8.380 nan 0.000 0.486 96 E N -0.563 119.656 120.200 0.032 0.000 2.833 96 E HA -0.142 4.208 4.350 -0.000 0.000 0.289 96 E C -1.022 175.590 176.600 0.021 0.000 0.980 96 E CA 0.355 56.776 56.400 0.036 0.000 0.897 96 E CB -0.875 28.842 29.700 0.029 0.000 1.440 96 E HN 0.376 nan 8.360 nan 0.000 0.410 97 K N -0.120 120.286 120.400 0.011 0.000 2.156 97 K HA 0.444 4.764 4.320 -0.000 0.000 0.250 97 K C -0.353 176.216 176.600 -0.053 0.000 0.955 97 K CA -0.439 55.837 56.287 -0.018 0.000 0.855 97 K CB 1.668 34.153 32.500 -0.025 0.000 1.101 97 K HN 0.079 nan 8.250 nan 0.000 0.434 98 V N 0.954 120.824 119.914 -0.073 0.000 2.385 98 V HA 0.511 4.630 4.120 -0.000 0.000 0.269 98 V C -0.458 175.517 176.094 -0.197 0.000 1.043 98 V CA -0.662 61.564 62.300 -0.123 0.000 0.906 98 V CB 1.032 32.811 31.823 -0.074 0.000 0.995 98 V HN 0.332 nan 8.190 nan 0.000 0.467 99 V N 6.569 126.252 119.914 -0.386 0.000 2.513 99 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 99 V C -0.077 175.780 176.094 -0.395 0.000 1.035 99 V CA -0.644 61.402 62.300 -0.424 0.000 0.889 99 V CB 1.712 33.173 31.823 -0.604 0.000 0.988 99 V HN 0.949 nan 8.190 nan 0.000 0.440 100 L N 5.163 126.265 121.223 -0.202 0.000 2.292 100 L HA 0.607 4.947 4.340 -0.000 0.000 0.284 100 L C -0.321 176.504 176.870 -0.074 0.000 1.065 100 L CA 0.306 55.085 54.840 -0.102 0.000 0.806 100 L CB 0.796 42.822 42.059 -0.056 0.000 1.175 100 L HN 0.714 nan 8.230 nan 0.000 0.431 101 K N 3.724 124.127 120.400 0.006 0.000 2.443 101 K HA 0.389 4.708 4.320 -0.000 0.000 0.252 101 K C -1.125 175.430 176.600 -0.076 0.000 0.933 101 K CA -0.682 55.573 56.287 -0.053 0.000 0.792 101 K CB 1.243 33.723 32.500 -0.033 0.000 1.185 101 K HN 0.722 nan 8.250 nan 0.000 0.425 102 N N 2.815 121.441 118.700 -0.123 0.000 2.430 102 N HA 0.140 4.880 4.740 -0.000 0.000 0.265 102 N C -1.722 173.690 175.510 -0.164 0.000 1.100 102 N CA -0.065 52.948 53.050 -0.061 0.000 0.961 102 N CB 0.399 38.868 38.487 -0.030 0.000 1.075 102 N HN 0.381 nan 8.380 nan 0.000 0.478 103 Y N 2.361 122.664 120.300 0.005 0.000 2.369 103 Y HA 0.268 4.818 4.550 0.000 0.000 0.337 103 Y C 0.350 176.254 175.900 0.007 0.000 0.961 103 Y CA -0.839 57.262 58.100 0.002 0.000 1.186 103 Y CB 0.937 39.383 38.460 -0.024 0.000 1.139 103 Y HN 0.354 nan 8.280 nan 0.000 0.494 104 Q N 2.090 121.965 119.800 0.126 0.000 2.417 104 Q HA 0.054 4.394 4.340 -0.000 0.000 0.241 104 Q C 0.055 176.128 176.000 0.122 0.000 1.008 104 Q CA 0.130 55.992 55.803 0.099 0.000 0.901 104 Q CB 0.455 29.232 28.738 0.065 0.000 1.259 104 Q HN 0.724 nan 8.270 nan 0.000 0.489 105 D N 0.584 121.049 120.400 0.107 0.000 2.723 105 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 105 D C 0.437 176.823 176.300 0.143 0.000 1.138 105 D CA 0.554 54.623 54.000 0.115 0.000 0.676 105 D CB -0.383 40.480 40.800 0.104 0.000 1.069 105 D HN 0.463 nan 8.370 nan 0.000 0.430 106 M N -0.970 118.721 119.600 0.151 0.000 2.514 106 M HA 0.092 4.572 4.480 -0.000 0.000 0.258 106 M C 0.634 177.116 176.300 0.303 0.000 1.159 106 M CA 0.578 55.988 55.300 0.183 0.000 1.116 106 M CB 0.885 33.509 32.600 0.040 0.000 1.333 106 M HN -0.139 nan 8.290 nan 0.000 0.487 107 V N 1.231 121.307 119.914 0.270 0.000 2.531 107 V HA 0.316 4.436 4.120 -0.000 0.000 0.301 107 V C -0.155 176.102 176.094 0.271 0.000 1.034 107 V CA -0.979 61.530 62.300 0.349 0.000 0.865 107 V CB 2.578 34.615 31.823 0.357 0.000 0.995 107 V HN -0.134 nan 8.190 nan 0.000 0.424 108 V N 4.958 125.059 119.914 0.311 0.000 2.470 108 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 108 V C 1.072 177.174 176.094 0.013 0.000 1.040 108 V CA 0.106 62.507 62.300 0.168 0.000 1.008 108 V CB 0.969 32.902 31.823 0.183 0.000 0.990 108 V HN 0.949 nan 8.190 nan 0.000 0.477 109 E N 3.280 123.473 120.200 -0.013 0.000 2.389 109 E HA 0.238 4.588 4.350 -0.000 0.000 0.199 109 E C 0.834 177.369 176.600 -0.108 0.000 0.978 109 E CA 0.590 56.936 56.400 -0.090 0.000 0.912 109 E CB 1.292 30.974 29.700 -0.029 0.000 0.907 109 E HN 0.801 nan 8.360 nan 0.000 0.494 110 G N 0.077 108.844 108.800 -0.056 0.000 2.742 110 G HA2 0.435 4.395 3.960 -0.000 0.000 0.296 110 G HA3 0.435 4.395 3.960 -0.000 0.000 0.296 110 G C -1.106 173.788 174.900 -0.009 0.000 1.436 110 G CA -0.499 44.574 45.100 -0.045 0.000 0.928 110 G HN 0.042 nan 8.290 nan 0.000 0.520 111 c N -0.137 118.460 118.600 -0.004 0.000 2.529 111 c HA 1.075 5.645 4.570 -0.000 0.000 0.329 111 c C 0.784 174.890 174.090 0.027 0.000 1.194 111 c CA 0.213 56.556 56.329 0.024 0.000 1.779 111 c CB 1.245 43.771 42.510 0.027 0.000 2.322 111 c HN 1.268 nan 8.230 nan 0.000 0.500 112 G N -0.012 108.807 108.800 0.032 0.000 2.649 112 G HA2 0.578 4.538 3.960 -0.000 0.000 0.290 112 G HA3 0.578 4.538 3.960 -0.000 0.000 0.290 112 G C -1.675 173.239 174.900 0.023 0.000 1.426 112 G CA -0.298 44.814 45.100 0.020 0.000 0.794 112 G HN 0.789 nan 8.290 nan 0.000 0.483 113 c N 0.988 119.594 118.600 0.010 0.000 2.347 113 c HA 0.862 5.432 4.570 -0.000 0.000 0.353 113 c C 0.324 174.434 174.090 0.033 0.000 1.273 113 c CA -0.709 55.631 56.329 0.017 0.000 1.861 113 c CB -0.091 42.419 42.510 0.000 0.000 2.420 113 c HN 0.602 nan 8.230 nan 0.000 0.542 114 R N 0.000 120.528 120.500 0.047 0.000 2.786 114 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 114 R CA 0.000 56.138 56.100 0.062 0.000 0.921 114 R CB 0.000 30.328 30.300 0.047 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535