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 3hzq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKEFKEFAL KGNVLDLAIA VVMGAAFNKI ICSLVENIIM PLIGKIFGSV DATA SEQUENCE DFAKEWSFWG IKYGLFIQSV IDFIIIAFAL FIFVKIANTL MKKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 L N 0.554 121.776 121.223 -0.002 0.000 3.277 2 L HA 0.411 4.751 4.340 0.001 0.000 0.178 2 L C 0.110 176.980 176.870 0.001 0.000 1.384 2 L CA -0.336 54.507 54.840 0.004 0.000 1.254 2 L CB 0.044 42.108 42.059 0.009 0.000 1.593 2 L HN -0.063 nan 8.230 nan 0.000 0.748 3 K N 1.147 121.547 120.400 0.001 0.000 2.414 3 K HA 0.377 4.698 4.320 0.001 0.000 0.251 3 K C -0.822 175.769 176.600 -0.015 0.000 1.037 3 K CA -0.048 56.238 56.287 -0.002 0.000 0.980 3 K CB 1.793 34.307 32.500 0.023 0.000 1.280 3 K HN 0.261 nan 8.250 nan 0.000 0.451 4 E N 0.409 120.579 120.200 -0.050 0.000 4.087 4 E HA 0.279 4.629 4.350 0.001 0.000 0.195 4 E C -0.262 176.307 176.600 -0.052 0.000 0.963 4 E CA -0.554 55.828 56.400 -0.031 0.000 1.167 4 E CB 0.250 29.935 29.700 -0.025 0.000 1.838 4 E HN 0.280 nan 8.360 nan 0.000 0.390 5 F N 0.713 120.512 119.950 -0.251 0.000 2.667 5 F HA 0.322 4.849 4.527 0.001 0.000 0.288 5 F C 1.843 177.361 175.800 -0.470 0.000 1.086 5 F CA 0.490 58.261 58.000 -0.383 0.000 1.297 5 F CB 0.461 39.333 39.000 -0.214 0.000 1.059 5 F HN 0.052 nan 8.300 nan 0.000 0.624 6 K N 0.533 120.734 120.400 -0.333 0.000 2.155 6 K HA -0.120 4.201 4.320 0.001 0.000 0.203 6 K C -0.120 176.281 176.600 -0.332 0.000 1.052 6 K CA 1.182 57.269 56.287 -0.333 0.000 0.948 6 K CB 0.053 32.474 32.500 -0.131 0.000 0.728 6 K HN 0.103 nan 8.250 nan 0.000 0.448 7 E N -0.415 119.607 120.200 -0.297 0.000 2.267 7 E HA 0.156 4.507 4.350 0.001 0.000 0.248 7 E C -0.269 176.232 176.600 -0.165 0.000 0.899 7 E CA -0.343 55.960 56.400 -0.161 0.000 0.764 7 E CB 0.366 30.023 29.700 -0.071 0.000 1.227 7 E HN 0.048 nan 8.360 nan 0.000 0.421 8 F N 2.836 122.745 119.950 -0.069 0.000 2.171 8 F HA 0.011 4.539 4.527 0.001 0.000 0.300 8 F C 1.609 177.398 175.800 -0.017 0.000 1.090 8 F CA 1.394 59.371 58.000 -0.039 0.000 1.293 8 F CB 0.072 39.044 39.000 -0.048 0.000 1.013 8 F HN 0.602 nan 8.300 nan 0.000 0.486 9 A N -1.572 121.341 122.820 0.156 0.000 3.459 9 A HA 0.337 4.658 4.320 0.001 0.000 0.107 9 A C -0.813 176.806 177.584 0.059 0.000 1.325 9 A CA -0.376 51.712 52.037 0.085 0.000 1.399 9 A CB -0.024 19.027 19.000 0.084 0.000 1.167 9 A HN -0.040 nan 8.150 nan 0.000 0.528 10 L N 0.316 121.571 121.223 0.054 0.000 2.376 10 L HA 0.475 4.815 4.340 0.001 0.000 0.258 10 L C -0.576 176.310 176.870 0.028 0.000 1.013 10 L CA -1.014 53.845 54.840 0.032 0.000 0.822 10 L CB 1.917 43.987 42.059 0.018 0.000 1.388 10 L HN 0.296 nan 8.230 nan 0.000 0.413 11 K N 1.914 122.323 120.400 0.015 0.000 2.021 11 K HA 0.118 4.439 4.320 0.001 0.000 0.238 11 K C 0.685 177.274 176.600 -0.018 0.000 1.149 11 K CA -0.077 56.211 56.287 0.001 0.000 1.105 11 K CB -0.002 32.497 32.500 -0.001 0.000 1.246 11 K HN 0.820 nan 8.250 nan 0.000 0.307 12 G N 2.060 110.841 108.800 -0.031 0.000 2.045 12 G HA2 -0.268 3.693 3.960 0.001 0.000 0.747 12 G HA3 -0.268 3.693 3.960 0.001 0.000 0.747 12 G C 0.414 175.286 174.900 -0.048 0.000 1.330 12 G CA -0.332 44.741 45.100 -0.044 0.000 1.150 12 G HN 0.706 nan 8.290 nan 0.000 0.592 13 N N -0.309 118.358 118.700 -0.055 0.000 2.926 13 N HA 0.101 4.842 4.740 0.001 0.000 0.284 13 N C 1.162 176.639 175.510 -0.054 0.000 1.303 13 N CA -0.488 52.533 53.050 -0.048 0.000 1.062 13 N CB -0.031 38.430 38.487 -0.044 0.000 1.389 13 N HN 0.140 nan 8.380 nan 0.000 0.538 14 V N 0.650 120.531 119.914 -0.055 0.000 3.644 14 V HA -0.062 4.059 4.120 0.001 0.000 0.267 14 V C 1.862 177.934 176.094 -0.036 0.000 1.277 14 V CA 0.135 62.403 62.300 -0.053 0.000 1.096 14 V CB 0.252 32.040 31.823 -0.059 0.000 0.828 14 V HN 0.390 nan 8.190 nan 0.000 0.446 15 L N 0.892 122.096 121.223 -0.032 0.000 1.990 15 L HA -0.216 4.125 4.340 0.001 0.000 0.213 15 L C 2.162 179.018 176.870 -0.023 0.000 1.072 15 L CA 2.461 57.286 54.840 -0.024 0.000 0.755 15 L CB -0.674 41.371 42.059 -0.022 0.000 0.889 15 L HN 0.357 nan 8.230 nan 0.000 0.432 16 D N -1.014 119.370 120.400 -0.026 0.000 2.144 16 D HA -0.184 4.457 4.640 0.001 0.000 0.200 16 D C 2.237 178.522 176.300 -0.025 0.000 0.978 16 D CA 1.266 55.250 54.000 -0.026 0.000 0.833 16 D CB 0.137 40.920 40.800 -0.027 0.000 0.961 16 D HN 0.342 nan 8.370 nan 0.000 0.470 17 L N 1.374 122.581 121.223 -0.027 0.000 1.989 17 L HA -0.144 4.197 4.340 0.001 0.000 0.211 17 L C 2.470 179.328 176.870 -0.019 0.000 1.071 17 L CA 2.408 57.234 54.840 -0.024 0.000 0.749 17 L CB -1.004 41.038 42.059 -0.028 0.000 0.890 17 L HN 0.022 nan 8.230 nan 0.000 0.431 18 A N -0.305 122.503 122.820 -0.019 0.000 1.883 18 A HA -0.238 4.083 4.320 0.001 0.000 0.217 18 A C 2.294 179.870 177.584 -0.012 0.000 1.186 18 A CA 2.287 54.316 52.037 -0.014 0.000 0.624 18 A CB -1.044 17.948 19.000 -0.014 0.000 0.822 18 A HN 0.543 nan 8.150 nan 0.000 0.444 19 I N -0.360 120.201 120.570 -0.015 0.000 2.335 19 I HA -0.315 3.856 4.170 0.001 0.000 0.251 19 I C 2.930 179.038 176.117 -0.015 0.000 1.129 19 I CA 0.903 62.195 61.300 -0.014 0.000 1.402 19 I CB -0.399 37.590 38.000 -0.018 0.000 1.069 19 I HN 0.412 nan 8.210 nan 0.000 0.424 20 A N 0.366 123.175 122.820 -0.018 0.000 1.835 20 A HA -0.205 4.116 4.320 0.001 0.000 0.215 20 A C 2.519 180.099 177.584 -0.008 0.000 1.199 20 A CA 2.019 54.045 52.037 -0.018 0.000 0.615 20 A CB -1.187 17.801 19.000 -0.019 0.000 0.838 20 A HN 0.239 nan 8.150 nan 0.000 0.444 21 V N -0.192 119.719 119.914 -0.005 0.000 2.343 21 V HA -0.196 3.925 4.120 0.001 0.000 0.247 21 V C 2.498 178.595 176.094 0.005 0.000 1.051 21 V CA 2.335 64.635 62.300 0.002 0.000 1.036 21 V CB -0.325 31.498 31.823 -0.001 0.000 0.654 21 V HN 0.338 nan 8.190 nan 0.000 0.451 22 V N -0.422 119.493 119.914 0.002 0.000 2.427 22 V HA -0.199 3.922 4.120 0.001 0.000 0.248 22 V C 2.329 178.431 176.094 0.013 0.000 1.051 22 V CA 1.974 64.277 62.300 0.005 0.000 1.048 22 V CB -0.509 31.315 31.823 0.001 0.000 0.666 22 V HN 0.434 nan 8.190 nan 0.000 0.456 23 M N 0.018 119.625 119.600 0.012 0.000 2.501 23 M HA 0.220 4.700 4.480 0.001 0.000 0.261 23 M C 2.152 178.485 176.300 0.054 0.000 1.129 23 M CA 1.120 56.435 55.300 0.025 0.000 1.126 23 M CB -1.287 31.315 32.600 0.004 0.000 1.359 23 M HN 0.364 nan 8.290 nan 0.000 0.471 24 G N 0.158 108.981 108.800 0.039 0.000 2.394 24 G HA2 -0.026 3.935 3.960 0.001 0.000 0.215 24 G HA3 -0.026 3.935 3.960 0.001 0.000 0.215 24 G C 1.635 176.601 174.900 0.110 0.000 1.165 24 G CA 1.012 46.156 45.100 0.073 0.000 0.784 24 G HN 0.483 nan 8.290 nan 0.000 0.535 25 A N 1.364 124.217 122.820 0.056 0.000 1.877 25 A HA 0.232 4.552 4.320 0.001 0.000 0.216 25 A C 2.835 180.435 177.584 0.026 0.000 1.186 25 A CA 2.364 54.419 52.037 0.031 0.000 0.620 25 A CB -0.924 18.084 19.000 0.014 0.000 0.822 25 A HN 0.805 nan 8.150 nan 0.000 0.443 26 A N -1.175 121.669 122.820 0.040 0.000 1.908 26 A HA -0.096 4.224 4.320 0.001 0.000 0.218 26 A C 2.054 179.660 177.584 0.037 0.000 1.181 26 A CA 1.793 53.848 52.037 0.030 0.000 0.627 26 A CB -0.749 18.275 19.000 0.042 0.000 0.818 26 A HN 0.682 nan 8.150 nan 0.000 0.445 27 F N 1.477 121.382 119.950 -0.076 0.000 2.075 27 F HA -0.220 4.308 4.527 0.002 0.000 0.297 27 F C 2.010 177.723 175.800 -0.145 0.000 1.113 27 F CA 1.971 59.901 58.000 -0.116 0.000 1.218 27 F CB -0.702 38.234 39.000 -0.106 0.000 0.984 27 F HN 0.349 nan 8.300 nan 0.000 0.472 28 N N 0.777 119.413 118.700 -0.107 0.000 2.089 28 N HA -0.329 4.412 4.740 0.001 0.000 0.198 28 N C 1.861 177.211 175.510 -0.268 0.000 1.017 28 N CA 2.162 55.093 53.050 -0.198 0.000 0.880 28 N CB -0.439 38.010 38.487 -0.063 0.000 1.042 28 N HN 0.258 nan 8.380 nan 0.000 0.446 29 K N 1.221 121.508 120.400 -0.187 0.000 2.002 29 K HA -0.071 4.250 4.320 0.001 0.000 0.209 29 K C 2.108 178.566 176.600 -0.237 0.000 1.048 29 K CA 1.806 57.990 56.287 -0.171 0.000 0.930 29 K CB -0.943 31.493 32.500 -0.105 0.000 0.714 29 K HN 0.555 nan 8.250 nan 0.000 0.438 30 I N -1.103 119.296 120.570 -0.286 0.000 2.118 30 I HA -0.300 3.871 4.170 0.001 0.000 0.241 30 I C 1.852 177.709 176.117 -0.434 0.000 1.070 30 I CA 1.501 62.612 61.300 -0.315 0.000 1.327 30 I CB -0.735 37.077 38.000 -0.314 0.000 1.034 30 I HN -0.014 nan 8.210 nan 0.000 0.405 31 I N 1.866 122.023 120.570 -0.689 0.000 2.091 31 I HA -0.363 3.808 4.170 0.001 0.000 0.240 31 I C 3.000 178.899 176.117 -0.363 0.000 1.046 31 I CA 2.075 62.985 61.300 -0.650 0.000 1.306 31 I CB -1.472 36.119 38.000 -0.681 0.000 1.018 31 I HN 0.533 nan 8.210 nan 0.000 0.404 32 C N -0.122 119.007 119.300 -0.285 0.000 2.429 32 C HA -0.132 4.329 4.460 0.001 0.000 0.277 32 C C 3.275 178.178 174.990 -0.146 0.000 1.262 32 C CA 1.212 60.120 59.018 -0.185 0.000 1.733 32 C CB -1.001 26.649 27.740 -0.149 0.000 2.010 32 C HN 0.643 nan 8.230 nan 0.000 0.483 33 S N 0.928 116.540 115.700 -0.148 0.000 2.381 33 S HA -0.267 4.204 4.470 0.001 0.000 0.230 33 S C 1.797 176.343 174.600 -0.091 0.000 1.052 33 S CA 2.171 60.307 58.200 -0.106 0.000 1.068 33 S CB -0.527 62.612 63.200 -0.102 0.000 0.918 33 S HN 0.538 nan 8.310 nan 0.000 0.448 34 L N 2.111 123.267 121.223 -0.112 0.000 1.989 34 L HA -0.028 4.313 4.340 0.001 0.000 0.211 34 L C 2.543 179.372 176.870 -0.068 0.000 1.071 34 L CA 2.455 57.246 54.840 -0.082 0.000 0.749 34 L CB -0.939 41.062 42.059 -0.095 0.000 0.890 34 L HN 0.398 nan 8.230 nan 0.000 0.431 35 V N -2.101 117.759 119.914 -0.089 0.000 2.427 35 V HA -0.201 3.920 4.120 0.001 0.000 0.248 35 V C 2.158 178.226 176.094 -0.043 0.000 1.051 35 V CA 2.040 64.305 62.300 -0.060 0.000 1.048 35 V CB -0.818 30.960 31.823 -0.075 0.000 0.666 35 V HN 0.645 nan 8.190 nan 0.000 0.456 36 E N 0.541 120.707 120.200 -0.056 0.000 2.158 36 E HA -0.056 4.295 4.350 0.001 0.000 0.191 36 E C 1.795 178.375 176.600 -0.033 0.000 0.982 36 E CA 1.232 57.605 56.400 -0.046 0.000 0.823 36 E CB -0.090 29.578 29.700 -0.053 0.000 0.766 36 E HN 0.678 nan 8.360 nan 0.000 0.468 37 N N -0.373 118.307 118.700 -0.033 0.000 2.368 37 N HA 0.130 4.870 4.740 0.001 0.000 0.178 37 N C 1.473 176.975 175.510 -0.012 0.000 1.076 37 N CA 0.461 53.498 53.050 -0.022 0.000 0.889 37 N CB 0.994 39.466 38.487 -0.025 0.000 1.040 37 N HN 0.142 nan 8.380 nan 0.000 0.463 38 I N 0.484 121.047 120.570 -0.012 0.000 4.049 38 I HA 0.050 4.220 4.170 0.001 0.000 0.237 38 I C 1.843 177.969 176.117 0.015 0.000 1.076 38 I CA -0.163 61.138 61.300 0.001 0.000 1.610 38 I CB 0.023 38.022 38.000 -0.002 0.000 1.544 38 I HN -0.210 nan 8.210 nan 0.000 0.458 39 I N 1.389 121.970 120.570 0.018 0.000 2.094 39 I HA -0.411 3.760 4.170 0.001 0.000 0.236 39 I C 2.700 178.847 176.117 0.050 0.000 1.016 39 I CA 2.250 63.584 61.300 0.058 0.000 1.294 39 I CB -1.260 36.783 38.000 0.072 0.000 1.006 39 I HN 0.362 nan 8.210 nan 0.000 0.397 40 M N -0.025 119.589 119.600 0.024 0.000 2.088 40 M HA -0.201 4.280 4.480 0.001 0.000 0.256 40 M C -0.008 176.299 176.300 0.011 0.000 1.071 40 M CA 2.545 57.849 55.300 0.007 0.000 1.097 40 M CB -1.738 30.853 32.600 -0.015 0.000 1.315 40 M HN 0.149 nan 8.290 nan 0.000 0.406 41 P HA -0.148 nan 4.420 nan 0.000 0.214 41 P C 1.549 178.869 177.300 0.034 0.000 1.163 41 P CA 1.277 64.388 63.100 0.018 0.000 0.883 41 P CB -0.149 31.559 31.700 0.013 0.000 0.788 42 L N -0.858 120.390 121.223 0.041 0.000 1.951 42 L HA -0.241 4.099 4.340 0.001 0.000 0.222 42 L C 2.410 179.324 176.870 0.074 0.000 1.078 42 L CA 1.797 56.674 54.840 0.062 0.000 0.778 42 L CB -1.316 40.785 42.059 0.069 0.000 0.893 42 L HN -0.094 nan 8.230 nan 0.000 0.436 43 I N -0.095 120.501 120.570 0.044 0.000 2.576 43 I HA -0.278 3.893 4.170 0.001 0.000 0.263 43 I C 2.298 178.459 176.117 0.074 0.000 1.183 43 I CA 1.285 62.599 61.300 0.025 0.000 1.432 43 I CB -0.860 37.106 38.000 -0.056 0.000 1.100 43 I HN 0.405 nan 8.210 nan 0.000 0.452 44 G N 0.357 109.193 108.800 0.060 0.000 2.492 44 G HA2 -0.069 3.891 3.960 0.001 0.000 0.214 44 G HA3 -0.069 3.891 3.960 0.001 0.000 0.214 44 G C 1.646 176.586 174.900 0.066 0.000 1.147 44 G CA -0.019 45.116 45.100 0.059 0.000 0.809 44 G HN 0.313 nan 8.290 nan 0.000 0.533 45 K N -0.197 120.244 120.400 0.069 0.000 2.367 45 K HA 0.292 4.613 4.320 0.001 0.000 0.194 45 K C 1.532 178.177 176.600 0.076 0.000 1.027 45 K CA 0.160 56.484 56.287 0.061 0.000 1.075 45 K CB 0.258 32.787 32.500 0.049 0.000 0.845 45 K HN 0.571 nan 8.250 nan 0.000 0.529 46 I N -4.371 116.271 120.570 0.120 0.000 4.786 46 I HA 0.168 4.338 4.170 0.001 0.000 0.248 46 I C 0.935 177.158 176.117 0.176 0.000 0.841 46 I CA -0.303 61.084 61.300 0.145 0.000 2.395 46 I CB -0.515 37.616 38.000 0.219 0.000 1.493 46 I HN -0.278 nan 8.210 nan 0.000 0.494 47 F N 2.497 122.452 119.950 0.008 0.000 2.354 47 F HA 0.142 4.670 4.527 0.001 0.000 0.300 47 F C 1.360 177.163 175.800 0.006 0.000 1.052 47 F CA 1.444 59.445 58.000 0.001 0.000 1.425 47 F CB -1.040 37.952 39.000 -0.012 0.000 1.095 47 F HN 0.706 nan 8.300 nan 0.000 0.560 48 G N -1.673 107.238 108.800 0.185 0.000 2.356 48 G HA2 0.206 4.167 3.960 0.001 0.000 0.288 48 G HA3 0.206 4.167 3.960 0.001 0.000 0.288 48 G C -1.126 173.839 174.900 0.107 0.000 1.302 48 G CA -0.464 44.708 45.100 0.119 0.000 0.887 48 G HN 0.085 nan 8.290 nan 0.000 0.521 49 S N -1.477 114.284 115.700 0.101 0.000 2.593 49 S HA 0.394 4.864 4.470 0.001 0.000 0.269 49 S C 1.691 176.360 174.600 0.116 0.000 1.334 49 S CA 0.518 58.778 58.200 0.100 0.000 1.015 49 S CB 1.343 64.605 63.200 0.103 0.000 0.912 49 S HN 1.890 nan 8.310 nan 0.000 0.541 50 V N 2.658 122.617 119.914 0.075 0.000 2.220 50 V HA 0.026 4.147 4.120 0.001 0.000 0.242 50 V C 0.496 176.589 176.094 -0.002 0.000 1.041 50 V CA 2.068 64.387 62.300 0.032 0.000 0.990 50 V CB -0.401 31.424 31.823 0.003 0.000 0.634 50 V HN 0.931 nan 8.190 nan 0.000 0.452 51 D N -1.925 118.464 120.400 -0.019 0.000 2.531 51 D HA 0.487 5.128 4.640 0.001 0.000 0.244 51 D C -1.560 174.727 176.300 -0.021 0.000 1.090 51 D CA -0.001 53.887 54.000 -0.187 0.000 0.989 51 D CB 2.084 42.742 40.800 -0.236 0.000 1.433 51 D HN 0.323 nan 8.370 nan 0.000 0.492 52 F N -1.399 118.525 119.950 -0.045 0.000 2.915 52 F HA 0.658 5.186 4.527 0.001 0.000 0.350 52 F C -0.199 175.561 175.800 -0.067 0.000 1.248 52 F CA -0.874 57.103 58.000 -0.039 0.000 1.084 52 F CB 0.992 39.981 39.000 -0.019 0.000 1.391 52 F HN 0.376 nan 8.300 nan 0.000 0.548 53 A N 2.918 125.729 122.820 -0.016 0.000 2.631 53 A HA 0.107 4.428 4.320 0.001 0.000 0.179 53 A C 0.995 178.517 177.584 -0.104 0.000 1.492 53 A CA -0.177 51.792 52.037 -0.113 0.000 1.077 53 A CB -0.099 18.763 19.000 -0.230 0.000 1.249 53 A HN 0.651 nan 8.150 nan 0.000 0.466 54 K N 1.090 121.463 120.400 -0.045 0.000 2.914 54 K HA 0.111 4.432 4.320 0.001 0.000 0.246 54 K C 0.260 176.913 176.600 0.089 0.000 0.949 54 K CA 0.727 56.997 56.287 -0.029 0.000 1.136 54 K CB -0.180 32.313 32.500 -0.011 0.000 0.976 54 K HN 0.557 nan 8.250 nan 0.000 0.473 55 E N 0.078 120.345 120.200 0.112 0.000 2.170 55 E HA -0.042 4.309 4.350 0.001 0.000 0.191 55 E C 0.034 176.963 176.600 0.549 0.000 0.981 55 E CA 0.590 57.160 56.400 0.283 0.000 0.830 55 E CB 0.129 29.997 29.700 0.280 0.000 0.775 55 E HN 0.356 nan 8.360 nan 0.000 0.470 56 W N 0.327 121.754 121.300 0.212 0.000 2.848 56 W HA 0.548 5.209 4.660 0.001 0.000 0.396 56 W C 0.152 176.653 176.519 -0.029 0.000 1.553 56 W CA -1.009 56.388 57.345 0.087 0.000 1.488 56 W CB 0.841 30.335 29.460 0.057 0.000 1.732 56 W HN -0.310 nan 8.180 nan 0.000 0.681 57 S N 0.252 115.996 115.700 0.073 0.000 2.715 57 S HA 0.439 4.910 4.470 0.001 0.000 0.290 57 S C -2.068 172.386 174.600 -0.243 0.000 1.008 57 S CA -0.648 57.466 58.200 -0.143 0.000 0.850 57 S CB -0.012 63.078 63.200 -0.185 0.000 1.059 57 S HN 0.487 nan 8.310 nan 0.000 0.455 58 F N 4.094 123.715 119.950 -0.547 0.000 3.098 58 F HA 0.368 4.896 4.527 0.001 0.000 0.403 58 F C -0.738 174.701 175.800 -0.602 0.000 1.195 58 F CA -0.782 56.783 58.000 -0.724 0.000 1.220 58 F CB -0.169 38.592 39.000 -0.398 0.000 2.443 58 F HN 0.850 nan 8.300 nan 0.000 0.632 59 W N 1.912 123.072 121.300 -0.233 0.000 5.692 59 W HA -0.088 4.573 4.660 0.001 0.000 0.371 59 W C 0.848 177.266 176.519 -0.169 0.000 1.354 59 W CA 0.635 57.827 57.345 -0.255 0.000 0.955 59 W CB -1.587 27.624 29.460 -0.415 0.000 2.465 59 W HN 0.887 nan 8.180 nan 0.000 1.554 60 G N -0.776 107.968 108.800 -0.095 0.000 2.344 60 G HA2 0.414 4.375 3.960 0.001 0.000 0.282 60 G HA3 0.414 4.375 3.960 0.001 0.000 0.282 60 G C -1.603 173.237 174.900 -0.101 0.000 1.281 60 G CA -0.575 44.499 45.100 -0.042 0.000 0.877 60 G HN 0.519 nan 8.290 nan 0.000 0.494 61 I N 0.793 121.303 120.570 -0.101 0.000 2.714 61 I HA 0.342 4.513 4.170 0.001 0.000 0.274 61 I C -0.235 175.687 176.117 -0.325 0.000 1.261 61 I CA -0.820 60.353 61.300 -0.212 0.000 1.008 61 I CB 0.553 38.401 38.000 -0.254 0.000 1.289 61 I HN 0.376 nan 8.210 nan 0.000 0.529 62 K N 4.502 124.827 120.400 -0.125 0.000 2.731 62 K HA 0.486 4.807 4.320 0.001 0.000 0.284 62 K C -1.060 175.478 176.600 -0.104 0.000 1.027 62 K CA -0.193 56.067 56.287 -0.044 0.000 1.040 62 K CB 0.385 32.990 32.500 0.176 0.000 1.334 62 K HN 0.410 nan 8.250 nan 0.000 0.498 63 Y N -2.606 117.837 120.300 0.237 0.000 2.571 63 Y HA 0.284 4.835 4.550 0.001 0.000 0.341 63 Y C 1.083 176.604 175.900 -0.631 0.000 1.076 63 Y CA -0.969 57.125 58.100 -0.010 0.000 1.029 63 Y CB 2.461 40.900 38.460 -0.034 0.000 1.308 63 Y HN 0.655 nan 8.280 nan 0.000 0.461 64 G N 1.024 109.247 108.800 -0.962 0.000 2.880 64 G HA2 -0.051 3.909 3.960 0.001 0.000 0.209 64 G HA3 -0.051 3.909 3.960 0.001 0.000 0.209 64 G C 1.211 175.798 174.900 -0.523 0.000 1.157 64 G CA -0.040 44.247 45.100 -1.356 0.000 0.779 64 G HN 0.700 nan 8.290 nan 0.000 0.539 65 L N -0.030 121.014 121.223 -0.299 0.000 2.263 65 L HA -0.089 4.252 4.340 0.001 0.000 0.216 65 L C 2.435 179.236 176.870 -0.115 0.000 1.111 65 L CA 1.056 55.772 54.840 -0.208 0.000 0.773 65 L CB -0.236 41.693 42.059 -0.216 0.000 0.906 65 L HN 0.276 nan 8.230 nan 0.000 0.439 66 F N 0.486 120.288 119.950 -0.247 0.000 2.069 66 F HA -0.307 4.220 4.527 0.001 0.000 0.298 66 F C 2.078 177.768 175.800 -0.183 0.000 1.113 66 F CA 1.989 59.879 58.000 -0.184 0.000 1.214 66 F CB -0.703 38.184 39.000 -0.188 0.000 0.978 66 F HN 0.049 nan 8.300 nan 0.000 0.474 67 I N 0.902 121.167 120.570 -0.508 0.000 2.118 67 I HA -0.346 3.825 4.170 0.001 0.000 0.241 67 I C 2.713 178.592 176.117 -0.397 0.000 1.070 67 I CA 1.986 62.946 61.300 -0.567 0.000 1.327 67 I CB -0.968 36.813 38.000 -0.365 0.000 1.034 67 I HN 0.416 nan 8.210 nan 0.000 0.405 68 Q N -0.022 119.585 119.800 -0.320 0.000 2.118 68 Q HA -0.332 4.009 4.340 0.001 0.000 0.211 68 Q C 2.311 178.182 176.000 -0.215 0.000 0.998 68 Q CA 3.083 58.715 55.803 -0.285 0.000 0.872 68 Q CB -0.297 28.290 28.738 -0.253 0.000 0.925 68 Q HN 0.713 nan 8.270 nan 0.000 0.414 69 S N -1.157 114.440 115.700 -0.172 0.000 2.419 69 S HA -0.115 4.356 4.470 0.001 0.000 0.233 69 S C 1.854 176.410 174.600 -0.073 0.000 1.016 69 S CA 1.386 59.531 58.200 -0.092 0.000 0.974 69 S CB -0.412 62.770 63.200 -0.030 0.000 0.786 69 S HN 0.275 nan 8.310 nan 0.000 0.492 70 V N 1.825 121.625 119.914 -0.191 0.000 2.346 70 V HA 0.022 4.143 4.120 0.001 0.000 0.244 70 V C 2.465 178.533 176.094 -0.043 0.000 1.037 70 V CA 1.362 63.569 62.300 -0.155 0.000 1.029 70 V CB -0.785 30.811 31.823 -0.378 0.000 0.663 70 V HN 0.436 nan 8.190 nan 0.000 0.454 71 I N 0.628 121.114 120.570 -0.139 0.000 2.185 71 I HA -0.321 3.850 4.170 0.001 0.000 0.246 71 I C 2.281 178.353 176.117 -0.075 0.000 1.088 71 I CA 1.970 63.195 61.300 -0.124 0.000 1.347 71 I CB -0.424 37.434 38.000 -0.238 0.000 1.041 71 I HN 0.425 nan 8.210 nan 0.000 0.415 72 D N 0.044 120.400 120.400 -0.074 0.000 2.194 72 D HA -0.163 4.478 4.640 0.001 0.000 0.204 72 D C 1.977 178.270 176.300 -0.011 0.000 0.964 72 D CA 0.970 54.938 54.000 -0.054 0.000 0.846 72 D CB -0.149 40.610 40.800 -0.068 0.000 0.962 72 D HN 0.313 nan 8.370 nan 0.000 0.490 73 F N 2.116 122.013 119.950 -0.088 0.000 2.154 73 F HA -0.195 4.333 4.527 0.001 0.000 0.301 73 F C 2.071 177.845 175.800 -0.044 0.000 1.087 73 F CA 1.162 59.125 58.000 -0.061 0.000 1.274 73 F CB -0.133 38.826 39.000 -0.069 0.000 1.009 73 F HN -0.156 nan 8.300 nan 0.000 0.485 74 I N 0.842 121.484 120.570 0.119 0.000 2.162 74 I HA -0.254 3.917 4.170 0.001 0.000 0.238 74 I C 2.523 178.621 176.117 -0.032 0.000 1.076 74 I CA 1.776 63.104 61.300 0.047 0.000 1.353 74 I CB -0.631 37.397 38.000 0.048 0.000 1.063 74 I HN 0.272 nan 8.210 nan 0.000 0.408 75 I N -0.628 119.925 120.570 -0.027 0.000 2.676 75 I HA -0.186 3.985 4.170 0.001 0.000 0.259 75 I C 2.392 178.551 176.117 0.071 0.000 1.194 75 I CA 1.448 62.770 61.300 0.037 0.000 1.473 75 I CB -0.262 37.737 38.000 -0.000 0.000 1.096 75 I HN 0.173 nan 8.210 nan 0.000 0.443 76 I N 1.320 121.854 120.570 -0.060 0.000 2.546 76 I HA -0.139 4.032 4.170 0.001 0.000 0.255 76 I C 2.644 178.667 176.117 -0.158 0.000 1.163 76 I CA 1.163 62.391 61.300 -0.120 0.000 1.457 76 I CB 0.007 37.904 38.000 -0.172 0.000 1.092 76 I HN 0.339 nan 8.210 nan 0.000 0.434 77 A N 0.809 123.510 122.820 -0.199 0.000 1.854 77 A HA -0.243 4.078 4.320 0.001 0.000 0.214 77 A C 2.140 179.726 177.584 0.003 0.000 1.192 77 A CA 1.470 53.401 52.037 -0.178 0.000 0.611 77 A CB -1.154 17.706 19.000 -0.234 0.000 0.832 77 A HN 0.537 nan 8.150 nan 0.000 0.442 78 F N 1.564 121.463 119.950 -0.085 0.000 2.045 78 F HA -0.284 4.243 4.527 0.001 0.000 0.297 78 F C 2.478 178.338 175.800 0.100 0.000 1.114 78 F CA 1.681 59.687 58.000 0.010 0.000 1.207 78 F CB -0.929 38.048 39.000 -0.039 0.000 0.964 78 F HN 0.257 nan 8.300 nan 0.000 0.486 79 A N 0.366 122.987 122.820 -0.332 0.000 1.958 79 A HA -0.234 4.087 4.320 0.001 0.000 0.221 79 A C 2.192 179.644 177.584 -0.221 0.000 1.178 79 A CA 1.999 53.780 52.037 -0.427 0.000 0.642 79 A CB -1.412 17.452 19.000 -0.226 0.000 0.816 79 A HN 0.587 nan 8.150 nan 0.000 0.453 80 L N -1.655 119.508 121.223 -0.101 0.000 2.017 80 L HA -0.089 4.252 4.340 0.001 0.000 0.208 80 L C 2.144 179.086 176.870 0.120 0.000 1.073 80 L CA 2.254 57.107 54.840 0.023 0.000 0.745 80 L CB -0.795 41.286 42.059 0.037 0.000 0.894 80 L HN 0.430 nan 8.230 nan 0.000 0.432 81 F N 0.530 120.436 119.950 -0.073 0.000 2.025 81 F HA -0.342 4.185 4.527 0.001 0.000 0.297 81 F C 2.472 178.220 175.800 -0.087 0.000 1.171 81 F CA 2.374 60.347 58.000 -0.044 0.000 1.204 81 F CB -0.974 38.029 39.000 0.005 0.000 0.948 81 F HN 0.188 nan 8.300 nan 0.000 0.512 82 I N -0.722 119.667 120.570 -0.302 0.000 2.381 82 I HA -0.347 3.824 4.170 0.001 0.000 0.255 82 I C 2.323 178.301 176.117 -0.232 0.000 1.140 82 I CA 1.614 62.682 61.300 -0.387 0.000 1.404 82 I CB -0.470 37.265 38.000 -0.441 0.000 1.075 82 I HN 0.340 nan 8.210 nan 0.000 0.433 83 F N 0.753 120.555 119.950 -0.247 0.000 2.084 83 F HA -0.170 4.357 4.527 0.001 0.000 0.296 83 F C 2.214 177.947 175.800 -0.113 0.000 1.111 83 F CA 2.192 60.101 58.000 -0.153 0.000 1.224 83 F CB -0.621 38.317 39.000 -0.103 0.000 0.991 83 F HN -0.130 nan 8.300 nan 0.000 0.471 84 V N 2.289 122.225 119.914 0.037 0.000 2.231 84 V HA -0.405 3.715 4.120 0.001 0.000 0.248 84 V C 2.524 178.495 176.094 -0.205 0.000 1.054 84 V CA 2.693 64.962 62.300 -0.052 0.000 1.015 84 V CB -1.196 30.653 31.823 0.044 0.000 0.638 84 V HN 0.479 nan 8.190 nan 0.000 0.444 85 K N 0.461 120.705 120.400 -0.259 0.000 2.057 85 K HA -0.154 4.167 4.320 0.001 0.000 0.207 85 K C 2.070 178.524 176.600 -0.242 0.000 1.049 85 K CA 2.220 58.352 56.287 -0.259 0.000 0.931 85 K CB -0.570 31.724 32.500 -0.343 0.000 0.714 85 K HN 0.417 nan 8.250 nan 0.000 0.440 86 I N 1.378 121.781 120.570 -0.278 0.000 2.493 86 I HA -0.195 3.975 4.170 0.001 0.000 0.254 86 I C 2.534 178.483 176.117 -0.280 0.000 1.160 86 I CA 1.042 62.194 61.300 -0.248 0.000 1.445 86 I CB -0.234 37.623 38.000 -0.238 0.000 1.086 86 I HN 0.390 nan 8.210 nan 0.000 0.433 87 A N 0.263 122.849 122.820 -0.390 0.000 1.956 87 A HA -0.051 4.270 4.320 0.001 0.000 0.212 87 A C 1.991 179.437 177.584 -0.230 0.000 1.188 87 A CA 0.538 52.343 52.037 -0.386 0.000 0.675 87 A CB -0.364 18.224 19.000 -0.687 0.000 0.845 87 A HN 0.270 nan 8.150 nan 0.000 0.455 88 N N 0.229 118.813 118.700 -0.194 0.000 2.192 88 N HA -0.120 4.621 4.740 0.001 0.000 0.188 88 N C 1.539 176.990 175.510 -0.099 0.000 1.013 88 N CA 2.086 55.064 53.050 -0.120 0.000 0.863 88 N CB -0.308 38.120 38.487 -0.098 0.000 0.990 88 N HN 0.515 nan 8.380 nan 0.000 0.430 89 T N 0.346 114.835 114.554 -0.109 0.000 2.925 89 T HA 0.191 4.542 4.350 0.001 0.000 0.245 89 T C 1.318 175.970 174.700 -0.080 0.000 1.025 89 T CA 0.006 62.055 62.100 -0.084 0.000 1.149 89 T CB 0.109 68.929 68.868 -0.080 0.000 0.866 89 T HN 0.068 nan 8.240 nan 0.000 0.437 90 L N 2.150 123.315 121.223 -0.097 0.000 2.912 90 L HA 0.266 4.607 4.340 0.001 0.000 0.246 90 L C 0.094 176.916 176.870 -0.082 0.000 1.371 90 L CA -0.030 54.759 54.840 -0.084 0.000 1.196 90 L CB -0.724 41.280 42.059 -0.093 0.000 1.596 90 L HN 0.229 nan 8.230 nan 0.000 0.429 91 M N 1.038 120.595 119.600 -0.071 0.000 2.974 91 M HA 0.142 4.623 4.480 0.001 0.000 0.301 91 M C 0.085 176.360 176.300 -0.041 0.000 1.409 91 M CA 0.289 55.554 55.300 -0.059 0.000 1.515 91 M CB -0.100 32.468 32.600 -0.054 0.000 1.163 91 M HN 0.152 nan 8.290 nan 0.000 0.520 92 K N 1.754 122.131 120.400 -0.037 0.000 2.218 92 K HA 0.326 4.647 4.320 0.001 0.000 0.276 92 K C -0.244 176.344 176.600 -0.020 0.000 1.022 92 K CA -0.412 55.859 56.287 -0.027 0.000 0.946 92 K CB 1.069 33.554 32.500 -0.026 0.000 1.000 92 K HN 0.086 nan 8.250 nan 0.000 0.468 93 K N 3.297 123.687 120.400 -0.016 0.000 2.394 93 K HA 0.073 4.394 4.320 0.001 0.000 0.260 93 K C -0.585 176.010 176.600 -0.010 0.000 0.967 93 K CA -0.478 55.802 56.287 -0.012 0.000 0.855 93 K CB 0.761 33.254 32.500 -0.012 0.000 1.101 93 K HN 0.580 nan 8.250 nan 0.000 0.433 94 E N 0.000 120.196 120.200 -0.007 0.000 2.725 94 E HA 0.000 4.351 4.350 0.001 0.000 0.291 94 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 94 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 94 E HN 0.000 nan 8.360 nan 0.000 0.440