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 1el1_1_A DATA FIRST_RESID -1 DATA SEQUENCE SXKIFSKcEL ARKLKSMGMD GFHGYSLANW VcMAEYESNF NTQAFNGRNS DATA SEQUENCE NGSSDYGIFQ LNSKWWcKSN SHSSANAcNI McSKFLDDNI DDDIAcAKRV DATA SEQUENCE VKDPNGMSAW VAWVKHcKGK DLSKYLAScN L 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.597 174.600 -0.004 0.000 1.055 -1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 -1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 I N 5.487 126.052 120.570 -0.008 0.000 2.447 2 I HA 0.447 4.627 4.170 0.018 0.000 0.287 2 I C -0.523 175.618 176.117 0.041 0.000 1.023 2 I CA -0.913 60.452 61.300 0.109 0.000 1.083 2 I CB 1.007 39.051 38.000 0.073 0.000 1.245 2 I HN 0.395 nan 8.210 nan 0.000 0.434 3 F N 3.321 123.268 119.950 -0.005 0.000 2.370 3 F HA 0.433 4.971 4.527 0.019 0.000 0.319 3 F C 0.954 176.632 175.800 -0.203 0.000 1.129 3 F CA -0.396 57.533 58.000 -0.118 0.000 1.109 3 F CB 1.421 40.304 39.000 -0.196 0.000 1.262 3 F HN 0.390 nan 8.300 nan 0.000 0.534 4 S N 0.473 116.097 115.700 -0.127 0.000 2.501 4 S HA 0.329 4.809 4.470 0.018 0.000 0.301 4 S C 0.792 175.082 174.600 -0.517 0.000 1.096 4 S CA -0.915 57.140 58.200 -0.241 0.000 1.063 4 S CB 1.810 64.935 63.200 -0.125 0.000 1.042 4 S HN 0.767 nan 8.310 nan 0.000 0.494 5 K N 1.055 121.039 120.400 -0.693 0.000 2.066 5 K HA -0.264 4.067 4.320 0.018 0.000 0.221 5 K C 1.637 178.041 176.600 -0.327 0.000 1.056 5 K CA 2.626 58.538 56.287 -0.625 0.000 0.950 5 K CB -0.986 31.359 32.500 -0.259 0.000 0.726 5 K HN 0.790 nan 8.250 nan 0.000 0.456 6 c N 0.798 119.274 118.600 -0.207 0.000 2.419 6 c HA -0.039 4.541 4.570 0.018 0.000 0.281 6 c C 2.613 176.656 174.090 -0.079 0.000 1.336 6 c CA 0.959 57.217 56.329 -0.118 0.000 1.770 6 c CB -0.922 41.534 42.510 -0.091 0.000 1.929 6 c HN 0.691 nan 8.230 nan 0.000 0.509 7 E N 0.408 120.559 120.200 -0.082 0.000 2.076 7 E HA -0.131 4.230 4.350 0.018 0.000 0.190 7 E C 2.210 178.867 176.600 0.095 0.000 0.979 7 E CA 0.596 56.996 56.400 0.001 0.000 0.807 7 E CB -0.204 29.484 29.700 -0.019 0.000 0.761 7 E HN 0.483 nan 8.360 nan 0.000 0.454 8 L N 0.898 122.148 121.223 0.044 0.000 2.046 8 L HA -0.122 4.229 4.340 0.018 0.000 0.208 8 L C 2.351 179.199 176.870 -0.037 0.000 1.077 8 L CA 1.922 56.727 54.840 -0.058 0.000 0.747 8 L CB -1.106 40.772 42.059 -0.302 0.000 0.896 8 L HN 0.229 nan 8.230 nan 0.000 0.432 9 A N 0.205 123.006 122.820 -0.032 0.000 1.851 9 A HA -0.252 4.079 4.320 0.018 0.000 0.216 9 A C 2.306 179.898 177.584 0.013 0.000 1.195 9 A CA 1.709 53.755 52.037 0.014 0.000 0.622 9 A CB -0.642 18.366 19.000 0.013 0.000 0.831 9 A HN 0.430 nan 8.150 nan 0.000 0.444 10 R N -0.737 119.767 120.500 0.007 0.000 2.139 10 R HA -0.193 4.158 4.340 0.018 0.000 0.243 10 R C 2.294 178.600 176.300 0.011 0.000 1.145 10 R CA 1.775 57.881 56.100 0.010 0.000 0.976 10 R CB -0.204 30.100 30.300 0.007 0.000 0.866 10 R HN 0.517 nan 8.270 nan 0.000 0.449 11 K N 1.244 121.658 120.400 0.022 0.000 1.984 11 K HA -0.080 4.250 4.320 0.018 0.000 0.209 11 K C 1.792 178.373 176.600 -0.032 0.000 1.046 11 K CA 1.442 57.741 56.287 0.019 0.000 0.934 11 K CB -0.338 32.202 32.500 0.067 0.000 0.717 11 K HN 0.102 nan 8.250 nan 0.000 0.438 12 L N 0.579 121.768 121.223 -0.056 0.000 2.362 12 L HA -0.010 4.341 4.340 0.018 0.000 0.219 12 L C 2.415 179.221 176.870 -0.105 0.000 1.134 12 L CA 0.968 55.733 54.840 -0.127 0.000 0.807 12 L CB -0.384 41.583 42.059 -0.153 0.000 0.927 12 L HN 0.248 nan 8.230 nan 0.000 0.447 13 K N 0.548 120.925 120.400 -0.038 0.000 2.366 13 K HA -0.090 4.241 4.320 0.018 0.000 0.198 13 K C 2.089 178.679 176.600 -0.016 0.000 1.044 13 K CA 1.136 57.417 56.287 -0.010 0.000 0.973 13 K CB 0.187 32.698 32.500 0.018 0.000 0.767 13 K HN 0.289 nan 8.250 nan 0.000 0.475 14 S N -0.594 115.090 115.700 -0.028 0.000 2.535 14 S HA 0.092 4.572 4.470 0.018 0.000 0.214 14 S C 1.302 175.877 174.600 -0.042 0.000 0.980 14 S CA -0.258 57.928 58.200 -0.022 0.000 0.907 14 S CB 0.278 63.470 63.200 -0.013 0.000 0.790 14 S HN 0.147 nan 8.310 nan 0.000 0.510 15 M N 1.345 120.896 119.600 -0.081 0.000 2.475 15 M HA 0.344 4.834 4.480 0.018 0.000 0.261 15 M C 1.299 177.515 176.300 -0.140 0.000 1.177 15 M CA 0.428 55.656 55.300 -0.121 0.000 0.979 15 M CB -0.644 31.847 32.600 -0.181 0.000 1.482 15 M HN 0.563 nan 8.290 nan 0.000 0.484 16 G N 1.263 110.017 108.800 -0.076 0.000 2.249 16 G HA2 -0.265 3.706 3.960 0.018 0.000 0.273 16 G HA3 -0.265 3.706 3.960 0.018 0.000 0.273 16 G C 0.825 175.713 174.900 -0.019 0.000 1.036 16 G CA 0.366 45.457 45.100 -0.015 0.000 0.824 16 G HN 0.338 nan 8.290 nan 0.000 0.504 17 M N 0.046 119.547 119.600 -0.165 0.000 2.288 17 M HA 0.087 4.577 4.480 0.018 0.000 0.266 17 M C 1.142 177.476 176.300 0.055 0.000 1.072 17 M CA 0.559 55.662 55.300 -0.327 0.000 1.132 17 M CB -0.847 31.299 32.600 -0.757 0.000 1.386 17 M HN 0.332 nan 8.290 nan 0.000 0.432 18 D N 1.411 121.879 120.400 0.114 0.000 2.419 18 D HA 0.236 4.887 4.640 0.018 0.000 0.281 18 D C 1.169 177.626 176.300 0.262 0.000 1.398 18 D CA 1.549 55.686 54.000 0.229 0.000 1.047 18 D CB -0.251 40.638 40.800 0.148 0.000 1.115 18 D HN 0.599 nan 8.370 nan 0.000 0.540 19 G N 3.526 112.550 108.800 0.374 0.000 2.176 19 G HA2 -0.283 3.688 3.960 0.018 0.000 0.232 19 G HA3 -0.283 3.688 3.960 0.018 0.000 0.232 19 G C 0.354 175.458 174.900 0.341 0.000 0.986 19 G CA -0.221 45.049 45.100 0.285 0.000 0.643 19 G HN 0.524 nan 8.290 nan 0.000 0.522 20 F N 2.058 122.231 119.950 0.371 0.000 2.590 20 F HA 0.420 4.955 4.527 0.012 0.000 0.389 20 F C 1.403 177.525 175.800 0.537 0.000 1.049 20 F CA 1.086 59.300 58.000 0.356 0.000 1.199 20 F CB 0.027 39.162 39.000 0.225 0.000 1.058 20 F HN 0.458 nan 8.300 nan 0.000 0.556 21 H N 3.711 122.617 119.070 -0.274 0.000 2.791 21 H HA -0.176 4.388 4.556 0.015 0.000 0.302 21 H C 1.145 176.459 175.328 -0.024 0.000 1.198 21 H CA 0.745 56.724 56.048 -0.115 0.000 1.145 21 H CB -1.092 28.708 29.762 0.063 0.000 1.385 21 H HN 1.165 nan 8.280 nan 0.000 0.409 22 G N -1.379 107.387 108.800 -0.057 0.000 2.155 22 G HA2 -0.336 3.634 3.960 0.018 0.000 0.257 22 G HA3 -0.336 3.634 3.960 0.018 0.000 0.257 22 G C -0.178 174.588 174.900 -0.223 0.000 0.983 22 G CA 0.359 45.354 45.100 -0.174 0.000 0.676 22 G HN 0.552 nan 8.290 nan 0.000 0.528 23 Y N 1.626 121.982 120.300 0.094 0.000 2.331 23 Y HA 0.563 5.121 4.550 0.015 0.000 0.338 23 Y C 1.146 177.136 175.900 0.151 0.000 0.992 23 Y CA -0.327 57.776 58.100 0.006 0.000 1.121 23 Y CB 1.574 39.846 38.460 -0.313 0.000 1.184 23 Y HN 0.382 nan 8.280 nan 0.000 0.469 24 S N 2.164 118.007 115.700 0.238 0.000 2.606 24 S HA 0.008 4.489 4.470 0.018 0.000 0.257 24 S C 0.977 175.802 174.600 0.375 0.000 1.327 24 S CA -0.580 57.775 58.200 0.257 0.000 0.984 24 S CB 0.609 63.918 63.200 0.182 0.000 0.941 24 S HN 0.741 nan 8.310 nan 0.000 0.576 25 L N 1.059 122.487 121.223 0.342 0.000 2.156 25 L HA 0.174 4.524 4.340 0.018 0.000 0.208 25 L C 2.568 179.654 176.870 0.359 0.000 1.095 25 L CA 2.029 57.092 54.840 0.371 0.000 0.770 25 L CB -1.523 40.678 42.059 0.236 0.000 0.914 25 L HN 0.927 nan 8.230 nan 0.000 0.439 26 A N -0.672 122.335 122.820 0.312 0.000 1.930 26 A HA -0.188 4.142 4.320 0.018 0.000 0.217 26 A C 2.134 179.856 177.584 0.229 0.000 1.175 26 A CA 1.673 53.930 52.037 0.367 0.000 0.627 26 A CB -0.670 18.524 19.000 0.323 0.000 0.815 26 A HN 0.578 nan 8.150 nan 0.000 0.443 27 N N -0.951 117.857 118.700 0.179 0.000 2.084 27 N HA -0.188 4.562 4.740 0.018 0.000 0.190 27 N C 1.675 177.195 175.510 0.018 0.000 1.030 27 N CA 1.570 54.710 53.050 0.150 0.000 0.849 27 N CB -0.363 38.189 38.487 0.108 0.000 1.012 27 N HN 0.756 nan 8.380 nan 0.000 0.423 28 W N 1.278 122.594 121.300 0.025 0.000 2.335 28 W HA -0.115 4.553 4.660 0.014 0.000 0.311 28 W C 2.416 178.933 176.519 -0.003 0.000 1.213 28 W CA 0.332 57.596 57.345 -0.135 0.000 1.274 28 W CB -0.734 28.638 29.460 -0.147 0.000 1.148 28 W HN -0.177 nan 8.180 nan 0.000 0.498 29 V N -0.383 119.772 119.914 0.402 0.000 2.270 29 V HA -0.354 3.777 4.120 0.018 0.000 0.245 29 V C 2.207 178.577 176.094 0.460 0.000 1.043 29 V CA 1.758 64.352 62.300 0.489 0.000 1.014 29 V CB -1.402 30.768 31.823 0.579 0.000 0.645 29 V HN 0.440 nan 8.190 nan 0.000 0.447 30 c N 0.141 118.912 118.600 0.286 0.000 2.396 30 c HA -0.264 4.317 4.570 0.018 0.000 0.277 30 c C 2.822 177.026 174.090 0.189 0.000 1.231 30 c CA 1.992 58.341 56.329 0.034 0.000 1.775 30 c CB -0.913 41.439 42.510 -0.264 0.000 2.036 30 c HN 0.616 nan 8.230 nan 0.000 0.484 31 M N 1.038 120.778 119.600 0.232 0.000 2.086 31 M HA -0.078 4.413 4.480 0.018 0.000 0.261 31 M C 2.365 178.690 176.300 0.042 0.000 1.067 31 M CA 2.518 57.915 55.300 0.163 0.000 1.116 31 M CB -1.079 31.417 32.600 -0.173 0.000 1.348 31 M HN 0.455 nan 8.290 nan 0.000 0.407 32 A N -0.008 122.865 122.820 0.088 0.000 1.933 32 A HA -0.213 4.117 4.320 0.018 0.000 0.218 32 A C 2.031 179.411 177.584 -0.341 0.000 1.175 32 A CA 1.901 53.979 52.037 0.068 0.000 0.628 32 A CB -0.893 18.323 19.000 0.360 0.000 0.814 32 A HN 0.735 nan 8.150 nan 0.000 0.444 33 E N -1.470 118.358 120.200 -0.621 0.000 2.077 33 E HA -0.218 4.142 4.350 0.018 0.000 0.193 33 E C 1.482 177.592 176.600 -0.817 0.000 0.989 33 E CA 1.496 57.160 56.400 -1.227 0.000 0.800 33 E CB -0.173 28.947 29.700 -0.966 0.000 0.746 33 E HN 0.754 nan 8.360 nan 0.000 0.452 34 Y N 0.052 120.192 120.300 -0.267 0.000 2.503 34 Y HA 0.075 4.635 4.550 0.017 0.000 0.278 34 Y C 2.205 178.038 175.900 -0.111 0.000 1.111 34 Y CA 0.319 58.291 58.100 -0.212 0.000 1.270 34 Y CB 0.337 38.672 38.460 -0.208 0.000 1.063 34 Y HN -0.008 nan 8.280 nan 0.000 0.548 35 E N -0.243 119.980 120.200 0.039 0.000 2.051 35 E HA -0.092 4.268 4.350 0.018 0.000 0.189 35 E C 1.992 178.596 176.600 0.007 0.000 0.979 35 E CA 1.663 58.106 56.400 0.070 0.000 0.803 35 E CB -0.174 29.574 29.700 0.081 0.000 0.761 35 E HN 0.417 nan 8.360 nan 0.000 0.451 36 S N -1.282 114.372 115.700 -0.077 0.000 2.604 36 S HA 0.098 4.579 4.470 0.018 0.000 0.235 36 S C 0.599 175.122 174.600 -0.129 0.000 1.043 36 S CA 0.393 58.546 58.200 -0.077 0.000 0.997 36 S CB 0.105 63.265 63.200 -0.067 0.000 0.956 36 S HN 0.340 nan 8.310 nan 0.000 0.535 37 N N 0.363 118.887 118.700 -0.293 0.000 2.815 37 N HA -0.209 4.541 4.740 0.018 0.000 0.249 37 N C -0.747 174.649 175.510 -0.190 0.000 1.114 37 N CA 0.545 53.386 53.050 -0.349 0.000 0.717 37 N CB -1.473 36.926 38.487 -0.147 0.000 1.074 37 N HN 0.385 nan 8.380 nan 0.000 0.555 38 F N -2.581 117.341 119.950 -0.046 0.000 3.006 38 F HA -0.241 4.296 4.527 0.017 0.000 0.289 38 F C 0.633 176.449 175.800 0.027 0.000 0.772 38 F CA 0.881 58.864 58.000 -0.028 0.000 1.162 38 F CB -2.134 36.893 39.000 0.045 0.000 1.382 38 F HN 0.354 nan 8.300 nan 0.000 0.406 39 N N 1.055 119.827 118.700 0.120 0.000 2.414 39 N HA 0.198 4.949 4.740 0.018 0.000 0.256 39 N C 1.290 176.840 175.510 0.066 0.000 1.029 39 N CA 0.810 53.925 53.050 0.108 0.000 0.948 39 N CB 1.272 39.799 38.487 0.067 0.000 1.102 39 N HN 0.269 nan 8.380 nan 0.000 0.496 40 T N 1.027 115.647 114.554 0.109 0.000 2.962 40 T HA -0.109 4.251 4.350 0.018 0.000 0.270 40 T C 1.118 175.872 174.700 0.090 0.000 1.088 40 T CA 1.168 63.311 62.100 0.072 0.000 1.127 40 T CB 0.081 69.037 68.868 0.146 0.000 0.883 40 T HN 0.484 nan 8.240 nan 0.000 0.493 41 Q N 0.545 120.401 119.800 0.094 0.000 2.188 41 Q HA 0.605 4.956 4.340 0.018 0.000 0.212 41 Q C 0.482 176.551 176.000 0.116 0.000 0.846 41 Q CA -0.284 55.582 55.803 0.104 0.000 0.989 41 Q CB 0.420 29.203 28.738 0.074 0.000 1.114 41 Q HN 0.694 nan 8.270 nan 0.000 0.488 42 A N 0.647 123.530 122.820 0.105 0.000 2.498 42 A HA 0.319 4.650 4.320 0.018 0.000 0.239 42 A C -0.731 176.956 177.584 0.172 0.000 1.068 42 A CA 0.336 52.436 52.037 0.105 0.000 0.766 42 A CB 0.064 19.097 19.000 0.055 0.000 1.003 42 A HN 0.375 nan 8.150 nan 0.000 0.497 43 F N 1.429 121.351 119.950 -0.047 0.000 2.591 43 F HA 0.534 5.071 4.527 0.017 0.000 0.309 43 F C -0.453 175.296 175.800 -0.085 0.000 1.098 43 F CA -0.730 57.199 58.000 -0.118 0.000 0.937 43 F CB 1.953 40.859 39.000 -0.156 0.000 1.250 43 F HN 0.663 nan 8.300 nan 0.000 0.447 44 N N 2.860 121.078 118.700 -0.804 0.000 2.558 44 N HA 0.345 5.096 4.740 0.018 0.000 0.285 44 N C 0.014 175.076 175.510 -0.746 0.000 1.112 44 N CA -0.174 52.573 53.050 -0.506 0.000 0.857 44 N CB 1.482 39.818 38.487 -0.252 0.000 1.376 44 N HN 0.858 nan 8.380 nan 0.000 0.526 45 G N 1.847 110.351 108.800 -0.494 0.000 3.042 45 G HA2 0.023 3.994 3.960 0.018 0.000 0.212 45 G HA3 0.023 3.994 3.960 0.018 0.000 0.212 45 G C 0.767 175.600 174.900 -0.112 0.000 1.166 45 G CA 0.116 45.042 45.100 -0.289 0.000 0.767 45 G HN 0.458 nan 8.290 nan 0.000 0.546 46 R N 0.895 121.331 120.500 -0.107 0.000 2.698 46 R HA 0.143 4.493 4.340 0.018 0.000 0.422 46 R C 0.313 176.577 176.300 -0.061 0.000 1.073 46 R CA -0.507 55.560 56.100 -0.055 0.000 1.054 46 R CB -0.504 29.780 30.300 -0.027 0.000 1.373 46 R HN 0.448 nan 8.270 nan 0.000 0.593 47 N N 0.250 118.898 118.700 -0.086 0.000 2.150 47 N HA -0.122 4.629 4.740 0.018 0.000 0.222 47 N C 0.562 176.036 175.510 -0.060 0.000 1.280 47 N CA 0.695 53.701 53.050 -0.073 0.000 0.867 47 N CB 0.775 39.209 38.487 -0.089 0.000 1.077 47 N HN -0.041 nan 8.380 nan 0.000 0.444 48 S N 1.254 116.924 115.700 -0.049 0.000 2.407 48 S HA -0.176 4.304 4.470 0.018 0.000 0.235 48 S C 1.402 175.964 174.600 -0.065 0.000 1.036 48 S CA 1.610 59.785 58.200 -0.042 0.000 1.013 48 S CB -0.421 62.763 63.200 -0.026 0.000 0.820 48 S HN 0.603 nan 8.310 nan 0.000 0.476 49 N N 0.031 118.666 118.700 -0.108 0.000 2.143 49 N HA 0.183 4.933 4.740 0.018 0.000 0.190 49 N C 1.496 176.942 175.510 -0.106 0.000 1.058 49 N CA 0.870 53.832 53.050 -0.146 0.000 0.860 49 N CB -0.075 38.252 38.487 -0.267 0.000 1.044 49 N HN 0.472 nan 8.380 nan 0.000 0.445 50 G N -0.552 108.187 108.800 -0.101 0.000 4.080 50 G HA2 -0.090 3.880 3.960 0.018 0.000 0.219 50 G HA3 -0.090 3.880 3.960 0.018 0.000 0.219 50 G C 0.388 175.288 174.900 -0.000 0.000 0.843 50 G CA 0.335 45.407 45.100 -0.047 0.000 0.856 50 G HN 0.461 nan 8.290 nan 0.000 0.616 51 S N 0.271 115.957 115.700 -0.023 0.000 2.354 51 S HA 0.803 5.284 4.470 0.018 0.000 0.209 51 S C 0.418 175.061 174.600 0.071 0.000 1.248 51 S CA 0.344 58.627 58.200 0.139 0.000 1.211 51 S CB 0.819 64.066 63.200 0.079 0.000 0.896 51 S HN 0.550 nan 8.310 nan 0.000 0.447 52 S N 0.909 116.674 115.700 0.108 0.000 2.546 52 S HA 0.541 5.022 4.470 0.018 0.000 0.274 52 S C -2.036 172.554 174.600 -0.015 0.000 1.121 52 S CA -0.774 57.347 58.200 -0.131 0.000 0.887 52 S CB 1.548 64.606 63.200 -0.236 0.000 1.094 52 S HN 0.603 nan 8.310 nan 0.000 0.474 53 D N 1.524 121.777 120.400 -0.244 0.000 2.217 53 D HA 0.440 5.090 4.640 0.018 0.000 0.243 53 D C -1.186 175.107 176.300 -0.010 0.000 1.054 53 D CA 0.015 54.029 54.000 0.024 0.000 0.838 53 D CB 0.975 41.778 40.800 0.005 0.000 1.162 53 D HN 0.337 nan 8.370 nan 0.000 0.472 54 Y N 0.432 120.847 120.300 0.192 0.000 2.409 54 Y HA 0.497 5.058 4.550 0.019 0.000 0.339 54 Y C 1.269 177.304 175.900 0.225 0.000 1.033 54 Y CA -0.365 57.919 58.100 0.306 0.000 1.094 54 Y CB 1.849 40.601 38.460 0.487 0.000 1.210 54 Y HN 0.640 nan 8.280 nan 0.000 0.456 55 G N 2.035 111.044 108.800 0.348 0.000 2.752 55 G HA2 -0.320 3.651 3.960 0.018 0.000 0.234 55 G HA3 -0.320 3.651 3.960 0.018 0.000 0.234 55 G C 0.872 175.759 174.900 -0.021 0.000 1.367 55 G CA 0.021 45.216 45.100 0.158 0.000 0.879 55 G HN 0.927 nan 8.290 nan 0.000 0.563 56 I N -1.078 119.356 120.570 -0.226 0.000 2.381 56 I HA -0.132 4.048 4.170 0.018 0.000 0.255 56 I C 1.801 177.613 176.117 -0.508 0.000 1.140 56 I CA 2.056 63.076 61.300 -0.467 0.000 1.404 56 I CB -0.152 37.350 38.000 -0.830 0.000 1.075 56 I HN 0.390 nan 8.210 nan 0.000 0.433 57 F N 0.383 120.282 119.950 -0.084 0.000 2.661 57 F HA 0.261 4.799 4.527 0.019 0.000 0.306 57 F C 0.723 176.576 175.800 0.089 0.000 1.094 57 F CA -0.687 57.236 58.000 -0.128 0.000 1.254 57 F CB -0.290 38.585 39.000 -0.208 0.000 1.040 57 F HN -0.019 nan 8.300 nan 0.000 0.562 58 Q N 1.324 121.257 119.800 0.221 0.000 2.452 58 Q HA -0.193 4.158 4.340 0.018 0.000 0.318 58 Q C -0.427 175.779 176.000 0.343 0.000 1.386 58 Q CA 0.475 56.430 55.803 0.255 0.000 0.872 58 Q CB -1.863 27.009 28.738 0.224 0.000 1.151 58 Q HN 0.471 nan 8.270 nan 0.000 0.417 59 L N 0.970 122.387 121.223 0.324 0.000 2.418 59 L HA 0.164 4.514 4.340 0.018 0.000 0.274 59 L C 1.348 178.507 176.870 0.481 0.000 1.135 59 L CA -0.116 54.935 54.840 0.352 0.000 0.870 59 L CB 0.221 42.355 42.059 0.125 0.000 1.154 59 L HN 0.191 nan 8.230 nan 0.000 0.462 60 N N 1.611 120.594 118.700 0.471 0.000 2.416 60 N HA -0.053 4.698 4.740 0.018 0.000 0.246 60 N C 0.818 176.538 175.510 0.349 0.000 1.260 60 N CA 0.325 53.573 53.050 0.330 0.000 0.897 60 N CB 1.222 39.787 38.487 0.129 0.000 1.110 60 N HN 0.689 nan 8.380 nan 0.000 0.439 61 S N 1.203 117.068 115.700 0.275 0.000 2.577 61 S HA 0.039 4.520 4.470 0.018 0.000 0.219 61 S C 1.243 175.919 174.600 0.127 0.000 0.962 61 S CA -0.042 58.309 58.200 0.253 0.000 0.921 61 S CB -0.000 63.424 63.200 0.374 0.000 0.789 61 S HN 0.752 nan 8.310 nan 0.000 0.497 62 K N -0.567 119.758 120.400 -0.125 0.000 2.242 62 K HA 0.169 4.500 4.320 0.018 0.000 0.200 62 K C 1.221 177.702 176.600 -0.198 0.000 1.050 62 K CA 0.111 56.188 56.287 -0.350 0.000 0.981 62 K CB -0.154 31.949 32.500 -0.661 0.000 0.795 62 K HN 0.415 nan 8.250 nan 0.000 0.477 63 W N -0.387 120.698 121.300 -0.359 0.000 2.893 63 W HA 0.271 4.946 4.660 0.024 0.000 0.253 63 W C 1.106 177.091 176.519 -0.889 0.000 1.171 63 W CA -0.469 56.422 57.345 -0.757 0.000 1.480 63 W CB -0.661 28.066 29.460 -1.221 0.000 0.963 63 W HN 0.057 nan 8.180 nan 0.000 0.637 64 W N 0.466 121.946 121.300 0.300 0.000 2.762 64 W HA 0.154 4.819 4.660 0.007 0.000 0.265 64 W C 0.897 177.565 176.519 0.247 0.000 1.263 64 W CA 0.446 57.940 57.345 0.248 0.000 1.411 64 W CB -0.223 29.387 29.460 0.251 0.000 1.065 64 W HN -0.331 nan 8.180 nan 0.000 0.609 65 c N -0.741 118.076 118.600 0.361 0.000 2.971 65 c HA 0.740 5.321 4.570 0.018 0.000 0.310 65 c C -0.388 173.742 174.090 0.066 0.000 1.285 65 c CA -1.678 54.764 56.329 0.189 0.000 1.593 65 c CB 1.359 43.933 42.510 0.107 0.000 2.076 65 c HN 0.086 nan 8.230 nan 0.000 0.472 66 K N 0.969 121.362 120.400 -0.012 0.000 2.138 66 K HA 0.723 5.053 4.320 0.018 0.000 0.263 66 K C 0.292 176.864 176.600 -0.046 0.000 0.965 66 K CA 0.170 56.453 56.287 -0.007 0.000 0.868 66 K CB 1.347 33.841 32.500 -0.009 0.000 1.083 66 K HN 1.128 nan 8.250 nan 0.000 0.443 67 S N 2.114 117.809 115.700 -0.008 0.000 4.205 67 S HA 0.378 4.858 4.470 0.018 0.000 0.268 67 S C -0.056 174.523 174.600 -0.034 0.000 1.082 67 S CA -0.496 57.683 58.200 -0.034 0.000 1.431 67 S CB 0.661 63.842 63.200 -0.032 0.000 1.370 67 S HN 0.720 nan 8.310 nan 0.000 0.740 68 N N -0.127 118.526 118.700 -0.078 0.000 2.268 68 N HA 0.272 5.023 4.740 0.018 0.000 0.256 68 N C 1.329 176.764 175.510 -0.125 0.000 1.090 68 N CA 0.598 53.607 53.050 -0.068 0.000 0.806 68 N CB -0.308 38.151 38.487 -0.045 0.000 1.644 68 N HN 0.363 nan 8.380 nan 0.000 0.544 69 S N 0.301 115.861 115.700 -0.233 0.000 2.434 69 S HA -0.187 4.293 4.470 0.018 0.000 0.243 69 S C 0.010 174.468 174.600 -0.237 0.000 1.045 69 S CA 1.921 59.951 58.200 -0.283 0.000 1.019 69 S CB -0.611 62.341 63.200 -0.413 0.000 0.811 69 S HN 0.694 nan 8.310 nan 0.000 0.485 70 H N -3.214 115.871 119.070 0.024 0.000 2.967 70 H HA 0.649 5.216 4.556 0.017 0.000 0.318 70 H C -0.424 174.908 175.328 0.007 0.000 1.375 70 H CA -0.894 55.160 56.048 0.011 0.000 1.132 70 H CB 0.003 29.767 29.762 0.003 0.000 1.848 70 H HN -0.140 nan 8.280 nan 0.000 0.524 71 S N -0.150 115.676 115.700 0.211 0.000 2.634 71 S HA 0.502 4.983 4.470 0.018 0.000 0.254 71 S C -0.072 174.613 174.600 0.141 0.000 1.299 71 S CA 0.208 58.483 58.200 0.125 0.000 0.974 71 S CB 0.296 63.532 63.200 0.061 0.000 1.001 71 S HN 0.775 nan 8.310 nan 0.000 0.584 72 S N -1.535 114.208 115.700 0.072 0.000 2.579 72 S HA 0.464 4.945 4.470 0.018 0.000 0.290 72 S C 0.198 174.811 174.600 0.023 0.000 1.123 72 S CA -0.099 58.130 58.200 0.048 0.000 0.894 72 S CB 0.550 63.801 63.200 0.086 0.000 1.095 72 S HN 0.807 nan 8.310 nan 0.000 0.450 73 A N 3.553 126.373 122.820 0.001 0.000 2.015 73 A HA 0.122 4.452 4.320 0.018 0.000 0.219 73 A C 1.032 178.610 177.584 -0.011 0.000 1.163 73 A CA 1.528 53.549 52.037 -0.026 0.000 0.646 73 A CB -0.974 17.975 19.000 -0.086 0.000 0.806 73 A HN 1.671 nan 8.150 nan 0.000 0.448 74 N N -1.566 117.141 118.700 0.011 0.000 2.689 74 N HA -0.228 4.522 4.740 0.018 0.000 0.263 74 N C 0.588 176.151 175.510 0.088 0.000 0.987 74 N CA 1.000 54.088 53.050 0.065 0.000 0.782 74 N CB -1.248 37.270 38.487 0.052 0.000 0.903 74 N HN 0.556 nan 8.380 nan 0.000 0.547 75 A N -0.433 122.439 122.820 0.088 0.000 2.178 75 A HA -0.057 4.274 4.320 0.018 0.000 0.218 75 A C 2.125 179.869 177.584 0.267 0.000 1.157 75 A CA 1.255 53.382 52.037 0.149 0.000 0.689 75 A CB -0.239 18.828 19.000 0.113 0.000 0.787 75 A HN 0.689 nan 8.150 nan 0.000 0.465 76 c N -0.487 118.303 118.600 0.317 0.000 2.906 76 c HA 0.243 4.823 4.570 0.018 0.000 0.274 76 c C 0.608 174.809 174.090 0.185 0.000 1.257 76 c CA -0.608 55.896 56.329 0.292 0.000 1.695 76 c CB -1.310 41.450 42.510 0.418 0.000 1.958 76 c HN 0.677 nan 8.230 nan 0.000 0.619 77 N N 1.603 120.385 118.700 0.136 0.000 2.650 77 N HA -0.183 4.568 4.740 0.018 0.000 0.272 77 N C -0.716 174.820 175.510 0.044 0.000 1.058 77 N CA 1.181 54.275 53.050 0.073 0.000 0.765 77 N CB -0.748 37.775 38.487 0.061 0.000 0.902 77 N HN 0.720 nan 8.380 nan 0.000 0.551 78 I N -0.107 120.467 120.570 0.006 0.000 2.800 78 I HA 0.197 4.377 4.170 0.018 0.000 0.294 78 I C -0.805 175.196 176.117 -0.194 0.000 1.538 78 I CA -0.799 60.448 61.300 -0.088 0.000 1.010 78 I CB 1.448 39.388 38.000 -0.099 0.000 1.381 78 I HN -0.138 nan 8.210 nan 0.000 0.462 79 M N 4.436 123.896 119.600 -0.233 0.000 2.243 79 M HA 0.168 4.659 4.480 0.018 0.000 0.341 79 M C 1.060 177.061 176.300 -0.498 0.000 1.130 79 M CA -0.046 55.096 55.300 -0.263 0.000 1.162 79 M CB 0.187 32.681 32.600 -0.177 0.000 1.497 79 M HN 0.761 nan 8.290 nan 0.000 0.456 80 c N 0.544 118.850 118.600 -0.491 0.000 2.422 80 c HA -0.130 4.450 4.570 0.018 0.000 0.279 80 c C 2.756 176.533 174.090 -0.522 0.000 1.305 80 c CA 1.284 57.165 56.329 -0.745 0.000 1.757 80 c CB -1.221 40.595 42.510 -1.157 0.000 1.962 80 c HN 1.018 nan 8.230 nan 0.000 0.499 81 S N 1.220 116.762 115.700 -0.262 0.000 2.400 81 S HA -0.196 4.285 4.470 0.018 0.000 0.232 81 S C 1.704 176.280 174.600 -0.040 0.000 1.025 81 S CA 1.232 59.411 58.200 -0.035 0.000 0.993 81 S CB -0.346 62.837 63.200 -0.028 0.000 0.808 81 S HN 0.536 nan 8.310 nan 0.000 0.478 82 K N 0.992 121.274 120.400 -0.197 0.000 2.152 82 K HA 0.016 4.347 4.320 0.018 0.000 0.206 82 K C 1.299 177.936 176.600 0.061 0.000 1.048 82 K CA 0.908 57.117 56.287 -0.130 0.000 0.933 82 K CB -0.747 31.599 32.500 -0.258 0.000 0.721 82 K HN 0.536 nan 8.250 nan 0.000 0.447 83 F N 0.454 120.458 119.950 0.090 0.000 2.771 83 F HA 0.048 4.584 4.527 0.014 0.000 0.299 83 F C 1.624 177.527 175.800 0.172 0.000 1.177 83 F CA 0.314 58.396 58.000 0.135 0.000 1.450 83 F CB -0.535 38.578 39.000 0.188 0.000 1.114 83 F HN -0.102 nan 8.300 nan 0.000 0.587 84 L N -0.426 120.987 121.223 0.317 0.000 2.766 84 L HA 0.166 4.517 4.340 0.018 0.000 0.242 84 L C 0.095 177.053 176.870 0.146 0.000 1.136 84 L CA -0.297 54.687 54.840 0.239 0.000 0.933 84 L CB -0.209 41.990 42.059 0.233 0.000 1.241 84 L HN -0.011 nan 8.230 nan 0.000 0.522 85 D N -2.231 118.249 120.400 0.133 0.000 2.437 85 D HA 0.085 4.735 4.640 0.018 0.000 0.259 85 D C 0.279 176.638 176.300 0.099 0.000 1.118 85 D CA -0.584 53.471 54.000 0.092 0.000 1.017 85 D CB 0.745 41.588 40.800 0.071 0.000 1.120 85 D HN -0.147 nan 8.370 nan 0.000 0.541 86 D N -1.287 119.162 120.400 0.082 0.000 2.339 86 D HA -0.031 4.620 4.640 0.018 0.000 0.217 86 D C -0.259 176.111 176.300 0.116 0.000 1.050 86 D CA 0.295 54.352 54.000 0.094 0.000 0.856 86 D CB -0.139 40.693 40.800 0.053 0.000 0.922 86 D HN 0.358 nan 8.370 nan 0.000 0.518 87 N N 1.378 120.139 118.700 0.101 0.000 2.485 87 N HA 0.145 4.895 4.740 0.018 0.000 0.243 87 N C 0.978 176.549 175.510 0.102 0.000 0.987 87 N CA -0.311 52.798 53.050 0.099 0.000 0.940 87 N CB 0.668 39.197 38.487 0.070 0.000 1.122 87 N HN -0.002 nan 8.380 nan 0.000 0.509 88 I N -0.723 119.903 120.570 0.094 0.000 3.684 88 I HA 0.237 4.418 4.170 0.018 0.000 0.308 88 I C 0.050 176.193 176.117 0.043 0.000 1.263 88 I CA 0.040 61.357 61.300 0.029 0.000 1.174 88 I CB -0.004 37.923 38.000 -0.122 0.000 1.021 88 I HN 0.308 nan 8.210 nan 0.000 0.451 89 D N 2.674 123.108 120.400 0.057 0.000 2.144 89 D HA -0.189 4.462 4.640 0.018 0.000 0.200 89 D C 1.570 177.900 176.300 0.050 0.000 0.978 89 D CA 1.788 55.810 54.000 0.037 0.000 0.833 89 D CB -0.019 40.801 40.800 0.034 0.000 0.961 89 D HN 0.741 nan 8.370 nan 0.000 0.470 90 D N -0.975 119.492 120.400 0.112 0.000 2.339 90 D HA -0.034 4.617 4.640 0.018 0.000 0.217 90 D C 0.652 177.102 176.300 0.249 0.000 1.050 90 D CA 0.256 54.356 54.000 0.166 0.000 0.856 90 D CB -0.059 40.853 40.800 0.187 0.000 0.922 90 D HN 0.047 nan 8.370 nan 0.000 0.518 91 D N 0.453 120.964 120.400 0.184 0.000 2.162 91 D HA 0.036 4.686 4.640 0.018 0.000 0.203 91 D C 1.935 178.273 176.300 0.064 0.000 0.967 91 D CA 0.545 54.560 54.000 0.026 0.000 0.840 91 D CB 0.026 40.810 40.800 -0.026 0.000 0.972 91 D HN 0.256 nan 8.370 nan 0.000 0.482 92 I N 1.093 121.696 120.570 0.054 0.000 2.252 92 I HA -0.221 3.960 4.170 0.018 0.000 0.245 92 I C 2.368 178.335 176.117 -0.249 0.000 1.102 92 I CA 0.908 62.120 61.300 -0.146 0.000 1.385 92 I CB -0.250 37.643 38.000 -0.179 0.000 1.064 92 I HN -0.020 nan 8.210 nan 0.000 0.414 93 A N -0.484 122.259 122.820 -0.128 0.000 1.972 93 A HA -0.282 4.049 4.320 0.018 0.000 0.219 93 A C 2.460 179.997 177.584 -0.079 0.000 1.169 93 A CA 1.919 53.891 52.037 -0.109 0.000 0.635 93 A CB -1.162 17.828 19.000 -0.015 0.000 0.810 93 A HN 0.621 nan 8.150 nan 0.000 0.446 94 c N -1.263 117.316 118.600 -0.034 0.000 2.495 94 c HA 0.428 5.008 4.570 0.018 0.000 0.275 94 c C 2.952 176.946 174.090 -0.161 0.000 1.392 94 c CA 0.663 56.980 56.329 -0.019 0.000 1.766 94 c CB -1.106 41.458 42.510 0.091 0.000 1.933 94 c HN 0.647 nan 8.230 nan 0.000 0.519 95 A N 0.195 122.899 122.820 -0.193 0.000 2.067 95 A HA 0.001 4.332 4.320 0.018 0.000 0.217 95 A C 2.178 179.684 177.584 -0.131 0.000 1.156 95 A CA 1.018 52.960 52.037 -0.157 0.000 0.683 95 A CB -0.389 18.332 19.000 -0.465 0.000 0.808 95 A HN 0.718 nan 8.150 nan 0.000 0.455 96 K N -0.575 119.664 120.400 -0.267 0.000 2.103 96 K HA -0.092 4.238 4.320 0.018 0.000 0.204 96 K C 2.251 178.862 176.600 0.018 0.000 1.052 96 K CA 1.246 57.417 56.287 -0.192 0.000 0.945 96 K CB -0.090 32.112 32.500 -0.497 0.000 0.722 96 K HN 0.305 nan 8.250 nan 0.000 0.443 97 R N 1.582 122.036 120.500 -0.076 0.000 2.081 97 R HA -0.101 4.250 4.340 0.018 0.000 0.235 97 R C 1.873 178.041 176.300 -0.220 0.000 1.131 97 R CA 1.356 57.416 56.100 -0.066 0.000 0.960 97 R CB -0.804 29.495 30.300 -0.002 0.000 0.856 97 R HN -0.050 nan 8.270 nan 0.000 0.436 98 V N 0.811 120.428 119.914 -0.494 0.000 2.233 98 V HA -0.274 3.857 4.120 0.018 0.000 0.247 98 V C 2.342 178.191 176.094 -0.409 0.000 1.050 98 V CA 2.017 63.835 62.300 -0.803 0.000 1.010 98 V CB -0.857 30.344 31.823 -1.037 0.000 0.637 98 V HN 0.454 nan 8.190 nan 0.000 0.444 99 V N -1.475 118.324 119.914 -0.192 0.000 2.982 99 V HA -0.216 3.914 4.120 0.018 0.000 0.265 99 V C 2.064 178.011 176.094 -0.244 0.000 1.122 99 V CA 1.810 64.033 62.300 -0.129 0.000 1.143 99 V CB -1.220 30.664 31.823 0.102 0.000 0.726 99 V HN 0.549 nan 8.190 nan 0.000 0.507 100 K N 0.284 120.518 120.400 -0.276 0.000 2.296 100 K HA 0.029 4.359 4.320 0.018 0.000 0.200 100 K C 0.613 177.172 176.600 -0.069 0.000 1.048 100 K CA 0.676 56.791 56.287 -0.287 0.000 0.966 100 K CB -0.186 32.223 32.500 -0.151 0.000 0.754 100 K HN 0.515 nan 8.250 nan 0.000 0.466 101 D N 0.606 120.973 120.400 -0.056 0.000 2.362 101 D HA -0.011 4.639 4.640 0.018 0.000 0.238 101 D C -1.550 174.749 176.300 -0.002 0.000 1.212 101 D CA -1.237 52.753 54.000 -0.017 0.000 0.902 101 D CB 0.345 41.138 40.800 -0.012 0.000 1.180 101 D HN -0.200 nan 8.370 nan 0.000 0.445 102 P HA -0.125 nan 4.420 nan 0.000 0.216 102 P C 0.142 177.455 177.300 0.021 0.000 1.153 102 P CA 1.257 64.363 63.100 0.010 0.000 0.858 102 P CB 0.157 31.850 31.700 -0.012 0.000 0.789 103 N N -1.148 117.551 118.700 -0.002 0.000 2.434 103 N HA 0.146 4.897 4.740 0.018 0.000 0.196 103 N C 1.172 176.690 175.510 0.015 0.000 1.183 103 N CA 0.846 53.905 53.050 0.015 0.000 0.849 103 N CB -0.511 37.979 38.487 0.005 0.000 0.992 103 N HN 0.088 nan 8.380 nan 0.000 0.460 104 G N 1.354 110.166 108.800 0.019 0.000 2.627 104 G HA2 -0.393 3.578 3.960 0.018 0.000 0.312 104 G HA3 -0.393 3.578 3.960 0.018 0.000 0.312 104 G C 0.749 175.517 174.900 -0.221 0.000 1.299 104 G CA 0.409 45.522 45.100 0.022 0.000 0.989 104 G HN 0.300 nan 8.290 nan 0.000 0.547 105 M N 1.023 120.326 119.600 -0.495 0.000 2.691 105 M HA 0.103 4.593 4.480 0.018 0.000 0.227 105 M C 2.057 178.181 176.300 -0.292 0.000 1.120 105 M CA 0.788 55.665 55.300 -0.706 0.000 1.034 105 M CB 0.005 31.461 32.600 -1.906 0.000 1.675 105 M HN 0.330 nan 8.290 nan 0.000 0.514 106 S N 0.276 115.951 115.700 -0.041 0.000 2.603 106 S HA 0.105 4.586 4.470 0.018 0.000 0.220 106 S C 1.839 176.494 174.600 0.092 0.000 0.967 106 S CA 0.457 58.794 58.200 0.228 0.000 0.920 106 S CB 0.001 63.337 63.200 0.227 0.000 0.773 106 S HN 0.577 nan 8.310 nan 0.000 0.529 107 A N 0.613 123.348 122.820 -0.142 0.000 2.067 107 A HA -0.030 4.300 4.320 0.018 0.000 0.219 107 A C 0.478 177.883 177.584 -0.297 0.000 1.158 107 A CA 0.457 52.314 52.037 -0.301 0.000 0.661 107 A CB -0.107 18.466 19.000 -0.711 0.000 0.801 107 A HN 0.593 nan 8.150 nan 0.000 0.452 108 W N 0.243 121.593 121.300 0.082 0.000 2.288 108 W HA 0.404 5.074 4.660 0.017 0.000 0.325 108 W C 0.614 177.249 176.519 0.192 0.000 1.019 108 W CA -1.076 56.344 57.345 0.125 0.000 1.403 108 W CB 0.814 30.327 29.460 0.090 0.000 1.226 108 W HN -0.034 nan 8.180 nan 0.000 0.391 109 V N 3.617 123.713 119.914 0.304 0.000 2.324 109 V HA -0.357 3.773 4.120 0.018 0.000 0.250 109 V C 2.355 178.587 176.094 0.229 0.000 1.060 109 V CA 2.793 65.227 62.300 0.223 0.000 1.042 109 V CB -1.026 30.884 31.823 0.144 0.000 0.650 109 V HN 0.662 nan 8.190 nan 0.000 0.450 110 A N -1.080 121.903 122.820 0.272 0.000 1.940 110 A HA -0.292 4.039 4.320 0.018 0.000 0.219 110 A C 1.950 179.685 177.584 0.251 0.000 1.176 110 A CA 1.963 54.155 52.037 0.259 0.000 0.631 110 A CB -0.907 18.251 19.000 0.263 0.000 0.814 110 A HN 0.783 nan 8.150 nan 0.000 0.446 111 W N 0.422 121.810 121.300 0.146 0.000 2.402 111 W HA -0.116 4.558 4.660 0.023 0.000 0.286 111 W C 1.762 178.301 176.519 0.034 0.000 1.221 111 W CA 1.843 59.234 57.345 0.076 0.000 1.257 111 W CB -0.130 29.365 29.460 0.059 0.000 1.120 111 W HN 0.091 nan 8.180 nan 0.000 0.551 112 V N 1.489 121.442 119.914 0.065 0.000 2.453 112 V HA -0.262 3.868 4.120 0.018 0.000 0.247 112 V C 2.519 178.449 176.094 -0.274 0.000 1.048 112 V CA 1.907 64.117 62.300 -0.150 0.000 1.049 112 V CB -0.741 31.131 31.823 0.082 0.000 0.672 112 V HN 0.042 nan 8.190 nan 0.000 0.457 113 K N 0.110 120.386 120.400 -0.206 0.000 2.025 113 K HA -0.095 4.235 4.320 0.018 0.000 0.207 113 K C 1.673 177.889 176.600 -0.639 0.000 1.049 113 K CA 1.609 57.660 56.287 -0.393 0.000 0.933 113 K CB -0.299 31.970 32.500 -0.384 0.000 0.714 113 K HN 0.615 nan 8.250 nan 0.000 0.438 114 H N -2.212 116.560 119.070 -0.496 0.000 2.784 114 H HA 0.220 4.787 4.556 0.017 0.000 0.273 114 H C 1.078 176.094 175.328 -0.520 0.000 1.112 114 H CA -0.357 55.313 56.048 -0.629 0.000 1.162 114 H CB 0.191 29.162 29.762 -1.319 0.000 1.586 114 H HN 0.085 nan 8.280 nan 0.000 0.548 115 c N -0.921 117.379 118.600 -0.500 0.000 2.485 115 c HA 0.105 4.686 4.570 0.018 0.000 0.445 115 c C 2.499 176.149 174.090 -0.733 0.000 1.404 115 c CA -0.108 55.858 56.329 -0.604 0.000 2.577 115 c CB 0.156 42.205 42.510 -0.769 0.000 2.780 115 c HN 0.499 nan 8.230 nan 0.000 0.574 116 K N 1.449 121.142 120.400 -1.179 0.000 2.059 116 K HA -0.178 4.153 4.320 0.018 0.000 0.212 116 K C 1.702 178.078 176.600 -0.373 0.000 1.050 116 K CA 2.232 57.986 56.287 -0.889 0.000 0.927 116 K CB -0.574 31.376 32.500 -0.916 0.000 0.714 116 K HN 0.531 nan 8.250 nan 0.000 0.447 117 G N 0.934 109.543 108.800 -0.320 0.000 2.985 117 G HA2 -0.057 3.913 3.960 0.018 0.000 0.209 117 G HA3 -0.057 3.913 3.960 0.018 0.000 0.209 117 G C 0.223 175.034 174.900 -0.149 0.000 1.165 117 G CA -0.290 44.696 45.100 -0.190 0.000 0.776 117 G HN 0.251 nan 8.290 nan 0.000 0.541 118 K N 0.730 121.028 120.400 -0.170 0.000 2.087 118 K HA 0.196 4.527 4.320 0.018 0.000 0.255 118 K C -1.088 175.474 176.600 -0.063 0.000 0.988 118 K CA -0.736 55.486 56.287 -0.108 0.000 0.915 118 K CB 0.836 33.268 32.500 -0.114 0.000 1.043 118 K HN -0.098 nan 8.250 nan 0.000 0.457 119 D N 4.146 124.532 120.400 -0.024 0.000 2.365 119 D HA 0.106 4.756 4.640 0.018 0.000 0.237 119 D C 0.109 176.429 176.300 0.033 0.000 1.190 119 D CA -0.063 53.941 54.000 0.007 0.000 0.867 119 D CB 0.517 41.327 40.800 0.016 0.000 1.050 119 D HN 0.474 nan 8.370 nan 0.000 0.491 120 L N 3.036 124.284 121.223 0.041 0.000 2.872 120 L HA 0.039 4.390 4.340 0.018 0.000 0.245 120 L C 2.125 179.082 176.870 0.144 0.000 1.211 120 L CA -0.182 54.712 54.840 0.090 0.000 1.013 120 L CB 0.004 42.077 42.059 0.025 0.000 1.326 120 L HN 0.288 nan 8.230 nan 0.000 0.525 121 S N -0.405 115.358 115.700 0.105 0.000 2.419 121 S HA -0.099 4.382 4.470 0.018 0.000 0.233 121 S C 1.555 176.222 174.600 0.111 0.000 1.016 121 S CA 0.791 59.050 58.200 0.099 0.000 0.974 121 S CB -0.056 63.184 63.200 0.068 0.000 0.786 121 S HN 0.333 nan 8.310 nan 0.000 0.492 122 K N -0.263 120.213 120.400 0.127 0.000 2.387 122 K HA 0.252 4.583 4.320 0.018 0.000 0.203 122 K C 0.791 177.481 176.600 0.150 0.000 1.030 122 K CA -0.171 56.184 56.287 0.113 0.000 1.099 122 K CB -0.379 32.172 32.500 0.084 0.000 0.863 122 K HN 0.470 nan 8.250 nan 0.000 0.529 123 Y N 1.508 121.850 120.300 0.069 0.000 2.256 123 Y HA -0.129 4.432 4.550 0.017 0.000 0.288 123 Y C 1.206 177.154 175.900 0.080 0.000 1.155 123 Y CA 1.552 59.702 58.100 0.083 0.000 1.203 123 Y CB 0.098 38.621 38.460 0.105 0.000 0.980 123 Y HN -0.046 nan 8.280 nan 0.000 0.530 124 L N -1.138 120.106 121.223 0.034 0.000 2.906 124 L HA 0.337 4.688 4.340 0.018 0.000 0.255 124 L C 2.167 179.029 176.870 -0.014 0.000 1.166 124 L CA 0.388 55.197 54.840 -0.052 0.000 0.977 124 L CB -0.300 41.784 42.059 0.041 0.000 1.313 124 L HN 0.095 nan 8.230 nan 0.000 0.549 125 A N 0.924 123.752 122.820 0.012 0.000 1.986 125 A HA -0.241 4.090 4.320 0.018 0.000 0.220 125 A C 2.380 179.962 177.584 -0.003 0.000 1.171 125 A CA 2.295 54.342 52.037 0.016 0.000 0.640 125 A CB -0.410 18.608 19.000 0.029 0.000 0.811 125 A HN 0.511 nan 8.150 nan 0.000 0.451 126 S N -2.102 113.584 115.700 -0.023 0.000 2.603 126 S HA 0.111 4.592 4.470 0.018 0.000 0.220 126 S C 0.520 175.100 174.600 -0.033 0.000 0.967 126 S CA 0.065 58.250 58.200 -0.026 0.000 0.920 126 S CB -1.104 62.076 63.200 -0.034 0.000 0.773 126 S HN 0.445 nan 8.310 nan 0.000 0.529 127 c N 2.642 121.221 118.600 -0.036 0.000 2.463 127 c HA 0.448 5.028 4.570 0.018 0.000 0.380 127 c C 0.492 174.573 174.090 -0.016 0.000 1.264 127 c CA -0.913 55.395 56.329 -0.035 0.000 2.161 127 c CB -0.189 42.295 42.510 -0.043 0.000 2.515 127 c HN 0.568 nan 8.230 nan 0.000 0.565 128 N N 2.449 121.139 118.700 -0.017 0.000 2.457 128 N HA 0.584 5.334 4.740 0.018 0.000 0.250 128 N C -0.842 174.665 175.510 -0.005 0.000 0.982 128 N CA -0.319 52.725 53.050 -0.009 0.000 0.941 128 N CB 0.713 39.193 38.487 -0.011 0.000 1.120 128 N HN 0.492 nan 8.380 nan 0.000 0.505 129 L N 0.000 121.225 121.223 0.004 0.000 2.949 129 L HA 0.000 4.351 4.340 0.018 0.000 0.249 129 L CA 0.000 54.845 54.840 0.009 0.000 0.813 129 L CB 0.000 42.070 42.059 0.018 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502