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 2dst_1_B DATA FIRST_RESID 2 DATA SEQUENCE RRAGYLHLYG LNLVFDRVGK GPPVLLVAEE ASRWPEALPE GYAFYLLDLP DATA SEQUENCE GYGRTEGPRM APEELAHFVA GFAVMMNLGA PWVLLRGLGL ALGPHLEALG DATA SEQUENCE LRALPAEGVE VAEVLSSKLS YG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.004 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.312 30.300 0.020 0.000 0.687 3 R N 1.470 121.967 120.500 -0.005 0.000 2.566 3 R HA 0.669 5.027 4.340 0.031 0.000 0.271 3 R C -1.854 174.406 176.300 -0.067 0.000 1.071 3 R CA -0.365 55.719 56.100 -0.026 0.000 0.915 3 R CB 2.265 32.551 30.300 -0.023 0.000 1.228 3 R HN 0.660 nan 8.270 nan 0.000 0.449 4 A N 1.754 124.524 122.820 -0.083 0.000 2.312 4 A HA 0.879 5.217 4.320 0.031 0.000 0.328 4 A C -0.372 177.083 177.584 -0.215 0.000 1.158 4 A CA -0.066 51.883 52.037 -0.145 0.000 0.821 4 A CB 1.602 20.565 19.000 -0.062 0.000 1.170 4 A HN 0.868 nan 8.150 nan 0.000 0.490 5 G N -0.760 107.789 108.800 -0.419 0.000 2.606 5 G HA2 0.649 4.628 3.960 0.031 0.000 0.300 5 G HA3 0.649 4.628 3.960 0.031 0.000 0.300 5 G C -1.420 173.307 174.900 -0.287 0.000 1.360 5 G CA -0.006 44.872 45.100 -0.370 0.000 0.783 5 G HN 1.742 nan 8.290 nan 0.000 0.484 6 Y N -1.754 118.506 120.300 -0.067 0.000 2.597 6 Y HA 0.838 5.404 4.550 0.027 0.000 0.340 6 Y C -1.797 174.354 175.900 0.418 0.000 1.097 6 Y CA -1.653 56.592 58.100 0.243 0.000 1.037 6 Y CB 1.987 40.547 38.460 0.167 0.000 1.305 6 Y HN 0.724 nan 8.280 nan 0.000 0.463 7 L N 2.701 124.325 121.223 0.668 0.000 2.362 7 L HA 0.503 4.862 4.340 0.031 0.000 0.275 7 L C -1.298 175.854 176.870 0.470 0.000 0.998 7 L CA -0.643 54.468 54.840 0.452 0.000 0.820 7 L CB 1.471 43.776 42.059 0.410 0.000 1.270 7 L HN 0.920 nan 8.230 nan 0.000 0.415 8 H N 4.703 123.938 119.070 0.275 0.000 2.668 8 H HA 0.638 5.212 4.556 0.031 0.000 0.303 8 H C -1.432 173.983 175.328 0.145 0.000 1.074 8 H CA -0.025 56.168 56.048 0.242 0.000 1.406 8 H CB 0.980 30.857 29.762 0.192 0.000 1.442 8 H HN 0.613 nan 8.280 nan 0.000 0.482 9 L N 6.147 127.284 121.223 -0.144 0.000 2.505 9 L HA 0.235 4.593 4.340 0.031 0.000 0.266 9 L C -1.308 175.489 176.870 -0.121 0.000 0.954 9 L CA -0.404 54.325 54.840 -0.186 0.000 0.852 9 L CB 0.552 42.612 42.059 0.001 0.000 1.282 9 L HN 0.896 nan 8.230 nan 0.000 0.403 10 Y N 5.014 125.226 120.300 -0.147 0.000 3.168 10 Y HA -0.145 4.386 4.550 -0.032 0.000 0.207 10 Y C 1.623 177.505 175.900 -0.030 0.000 1.280 10 Y CA 1.137 59.167 58.100 -0.117 0.000 1.235 10 Y CB -1.351 36.934 38.460 -0.292 0.000 1.370 10 Y HN 1.164 nan 8.280 nan 0.000 0.537 11 G N -0.696 108.051 108.800 -0.089 0.000 2.205 11 G HA2 -0.331 3.647 3.960 0.031 0.000 0.269 11 G HA3 -0.331 3.647 3.960 0.031 0.000 0.269 11 G C 0.106 174.998 174.900 -0.013 0.000 0.977 11 G CA 0.682 45.754 45.100 -0.048 0.000 0.652 11 G HN 0.502 nan 8.290 nan 0.000 0.539 12 L N -0.532 120.678 121.223 -0.022 0.000 2.313 12 L HA 0.543 4.902 4.340 0.031 0.000 0.268 12 L C -0.390 176.552 176.870 0.120 0.000 1.010 12 L CA -1.194 53.708 54.840 0.104 0.000 0.814 12 L CB 1.549 43.718 42.059 0.185 0.000 1.304 12 L HN -0.076 nan 8.230 nan 0.000 0.441 13 N N 2.527 121.332 118.700 0.176 0.000 2.621 13 N HA 0.294 5.053 4.740 0.031 0.000 0.237 13 N C -0.874 174.775 175.510 0.231 0.000 0.997 13 N CA -0.238 52.964 53.050 0.253 0.000 0.918 13 N CB 1.723 40.236 38.487 0.042 0.000 1.122 13 N HN 0.438 nan 8.380 nan 0.000 0.510 14 L N 3.049 124.472 121.223 0.335 0.000 2.385 14 L HA 0.251 4.610 4.340 0.031 0.000 0.281 14 L C -0.397 176.737 176.870 0.440 0.000 1.106 14 L CA -0.409 54.621 54.840 0.316 0.000 0.856 14 L CB 0.426 42.690 42.059 0.342 0.000 1.186 14 L HN 0.058 nan 8.230 nan 0.000 0.453 15 V N 6.294 126.392 119.914 0.306 0.000 2.607 15 V HA 0.449 4.588 4.120 0.031 0.000 0.289 15 V C -0.063 176.236 176.094 0.341 0.000 1.053 15 V CA -0.182 62.292 62.300 0.290 0.000 0.996 15 V CB 1.087 32.992 31.823 0.137 0.000 0.995 15 V HN 0.716 nan 8.190 nan 0.000 0.476 16 F N 0.735 120.785 119.950 0.167 0.000 2.713 16 F HA 0.721 5.266 4.527 0.031 0.000 0.311 16 F C -1.202 174.679 175.800 0.135 0.000 1.141 16 F CA -1.194 56.879 58.000 0.122 0.000 0.939 16 F CB 1.488 40.554 39.000 0.110 0.000 1.325 16 F HN 0.314 nan 8.300 nan 0.000 0.453 17 D N 1.197 121.741 120.400 0.241 0.000 2.185 17 D HA 0.500 5.158 4.640 0.031 0.000 0.247 17 D C -1.043 175.393 176.300 0.226 0.000 1.027 17 D CA -0.371 53.696 54.000 0.112 0.000 0.861 17 D CB 2.205 43.055 40.800 0.084 0.000 1.202 17 D HN 0.646 nan 8.370 nan 0.000 0.453 18 R N 0.704 121.261 120.500 0.094 0.000 2.803 18 R HA 0.826 5.184 4.340 0.031 0.000 0.276 18 R C -1.855 174.432 176.300 -0.022 0.000 0.978 18 R CA -0.986 55.107 56.100 -0.012 0.000 0.939 18 R CB 1.418 31.718 30.300 -0.001 0.000 1.179 18 R HN 0.219 nan 8.270 nan 0.000 0.472 19 V N 2.341 122.230 119.914 -0.043 0.000 3.022 19 V HA 0.639 4.777 4.120 0.031 0.000 0.272 19 V C -0.934 175.199 176.094 0.064 0.000 1.584 19 V CA 0.530 62.848 62.300 0.031 0.000 0.974 19 V CB 1.349 33.216 31.823 0.074 0.000 1.219 19 V HN 1.375 nan 8.190 nan 0.000 0.450 20 G N 4.346 113.179 108.800 0.055 0.000 2.730 20 G HA2 -0.033 3.945 3.960 0.031 0.000 0.686 20 G HA3 -0.033 3.945 3.960 0.031 0.000 0.686 20 G C -1.121 173.769 174.900 -0.017 0.000 1.343 20 G CA -0.016 45.115 45.100 0.052 0.000 0.826 20 G HN 1.000 nan 8.290 nan 0.000 0.582 21 K N 0.135 120.517 120.400 -0.030 0.000 2.371 21 K HA 0.799 5.138 4.320 0.031 0.000 0.251 21 K C 0.487 177.031 176.600 -0.094 0.000 0.934 21 K CA 0.094 56.350 56.287 -0.051 0.000 0.798 21 K CB 2.066 34.544 32.500 -0.037 0.000 1.204 21 K HN 2.184 nan 8.250 nan 0.000 0.427 22 G N 1.799 110.540 108.800 -0.098 0.000 2.302 22 G HA2 -0.035 3.944 3.960 0.031 0.000 0.276 22 G HA3 -0.035 3.944 3.960 0.031 0.000 0.276 22 G C -3.032 171.793 174.900 -0.126 0.000 1.316 22 G CA -1.142 43.868 45.100 -0.151 0.000 0.988 22 G HN 0.410 nan 8.290 nan 0.000 0.479 23 P HA 0.282 nan 4.420 nan 0.000 0.267 23 P C -2.608 174.657 177.300 -0.059 0.000 1.200 23 P CA -0.538 62.493 63.100 -0.115 0.000 0.772 23 P CB 0.466 32.067 31.700 -0.166 0.000 0.855 24 P HA 0.192 nan 4.420 nan 0.000 0.284 24 P C -0.859 176.460 177.300 0.032 0.000 1.253 24 P CA -0.221 62.922 63.100 0.071 0.000 0.800 24 P CB 1.010 32.770 31.700 0.100 0.000 0.961 25 V N 4.128 124.085 119.914 0.071 0.000 2.623 25 V HA 0.302 4.440 4.120 0.031 0.000 0.304 25 V C 0.197 176.422 176.094 0.218 0.000 1.054 25 V CA -0.685 61.669 62.300 0.090 0.000 0.882 25 V CB 1.967 33.765 31.823 -0.042 0.000 1.002 25 V HN 0.388 nan 8.190 nan 0.000 0.424 26 L N 5.169 126.486 121.223 0.157 0.000 2.289 26 L HA 0.523 4.881 4.340 0.031 0.000 0.285 26 L C -0.961 175.880 176.870 -0.048 0.000 1.049 26 L CA -0.688 54.210 54.840 0.096 0.000 0.804 26 L CB 1.366 43.459 42.059 0.057 0.000 1.195 26 L HN 0.343 nan 8.230 nan 0.000 0.428 27 L N 4.822 125.911 121.223 -0.224 0.000 2.276 27 L HA 0.425 4.783 4.340 0.031 0.000 0.286 27 L C -0.265 176.409 176.870 -0.328 0.000 1.024 27 L CA -0.224 54.186 54.840 -0.716 0.000 0.826 27 L CB 1.583 42.727 42.059 -1.526 0.000 1.211 27 L HN 0.208 nan 8.230 nan 0.000 0.422 28 V N 3.701 123.645 119.914 0.049 0.000 2.350 28 V HA 0.900 5.038 4.120 0.031 0.000 0.285 28 V C 0.263 176.607 176.094 0.417 0.000 1.014 28 V CA -0.368 62.073 62.300 0.235 0.000 0.831 28 V CB 0.977 32.859 31.823 0.099 0.000 1.000 28 V HN 0.872 nan 8.190 nan 0.000 0.433 29 A N 3.531 126.586 122.820 0.393 0.000 2.539 29 A HA 0.813 5.152 4.320 0.031 0.000 0.272 29 A C 0.728 178.303 177.584 -0.014 0.000 1.286 29 A CA -0.384 51.730 52.037 0.127 0.000 0.792 29 A CB 0.725 19.705 19.000 -0.033 0.000 1.355 29 A HN 0.594 nan 8.150 nan 0.000 0.472 30 E N 0.075 120.178 120.200 -0.163 0.000 2.077 30 E HA 0.030 4.399 4.350 0.031 0.000 0.193 30 E C -0.097 176.444 176.600 -0.099 0.000 0.989 30 E CA 2.046 58.237 56.400 -0.348 0.000 0.800 30 E CB -0.067 29.373 29.700 -0.432 0.000 0.746 30 E HN 0.651 nan 8.360 nan 0.000 0.452 31 E N -2.821 117.386 120.200 0.013 0.000 2.437 31 E HA 0.591 4.960 4.350 0.031 0.000 0.280 31 E C 0.005 176.706 176.600 0.169 0.000 1.044 31 E CA -0.162 56.298 56.400 0.100 0.000 0.826 31 E CB 0.257 30.021 29.700 0.106 0.000 1.358 31 E HN -0.086 nan 8.360 nan 0.000 0.459 32 A N 0.808 123.747 122.820 0.199 0.000 1.997 32 A HA -0.260 4.079 4.320 0.031 0.000 0.221 32 A C 2.060 179.792 177.584 0.246 0.000 1.172 32 A CA 2.599 54.798 52.037 0.270 0.000 0.645 32 A CB -1.014 18.090 19.000 0.173 0.000 0.813 32 A HN 0.576 nan 8.150 nan 0.000 0.454 33 S N -1.022 114.750 115.700 0.120 0.000 2.500 33 S HA -0.110 4.378 4.470 0.031 0.000 0.239 33 S C 1.690 176.274 174.600 -0.026 0.000 0.989 33 S CA 0.704 58.936 58.200 0.052 0.000 0.951 33 S CB -0.396 62.819 63.200 0.026 0.000 0.759 33 S HN 0.527 nan 8.310 nan 0.000 0.523 34 R N -0.245 120.184 120.500 -0.119 0.000 2.313 34 R HA 0.086 4.444 4.340 0.031 0.000 0.199 34 R C -0.790 175.101 176.300 -0.682 0.000 0.958 34 R CA 0.142 56.004 56.100 -0.398 0.000 1.047 34 R CB -0.390 29.607 30.300 -0.506 0.000 0.955 34 R HN 0.513 nan 8.270 nan 0.000 0.481 35 W N 1.499 122.771 121.300 -0.046 0.000 2.165 35 W HA 0.332 5.010 4.660 0.030 0.000 0.288 35 W C -1.543 174.935 176.519 -0.067 0.000 0.900 35 W CA -1.550 55.754 57.345 -0.069 0.000 1.914 35 W CB 1.008 30.413 29.460 -0.091 0.000 2.091 35 W HN -0.074 nan 8.180 nan 0.000 0.399 36 P HA -0.114 nan 4.420 nan 0.000 0.227 36 P C 0.587 177.906 177.300 0.031 0.000 1.161 36 P CA 0.962 64.082 63.100 0.033 0.000 0.788 36 P CB 0.331 32.027 31.700 -0.008 0.000 0.822 37 E N 1.430 121.650 120.200 0.034 0.000 2.422 37 E HA 0.144 4.512 4.350 0.031 0.000 0.260 37 E C -0.170 176.436 176.600 0.010 0.000 1.108 37 E CA -0.351 56.062 56.400 0.022 0.000 0.943 37 E CB 0.383 30.099 29.700 0.026 0.000 0.961 37 E HN 0.027 nan 8.360 nan 0.000 0.443 38 A N 3.781 126.607 122.820 0.010 0.000 2.492 38 A HA 0.297 4.635 4.320 0.031 0.000 0.254 38 A C 0.362 177.940 177.584 -0.009 0.000 1.091 38 A CA -0.383 51.659 52.037 0.008 0.000 0.768 38 A CB -0.106 18.908 19.000 0.023 0.000 1.028 38 A HN 0.569 nan 8.150 nan 0.000 0.498 39 L N 3.492 124.691 121.223 -0.041 0.000 2.399 39 L HA 0.379 4.737 4.340 0.031 0.000 0.266 39 L C -1.848 175.080 176.870 0.097 0.000 1.114 39 L CA -1.831 52.950 54.840 -0.098 0.000 0.804 39 L CB 0.701 42.548 42.059 -0.353 0.000 1.146 39 L HN 0.501 nan 8.230 nan 0.000 0.451 40 P HA 0.185 nan 4.420 nan 0.000 0.277 40 P C -0.810 176.730 177.300 0.400 0.000 1.240 40 P CA -0.627 62.656 63.100 0.306 0.000 0.798 40 P CB 0.576 32.487 31.700 0.352 0.000 0.979 41 E N 0.362 120.713 120.200 0.251 0.000 2.392 41 E HA 0.316 4.684 4.350 0.031 0.000 0.256 41 E C 1.139 177.797 176.600 0.096 0.000 1.145 41 E CA 0.505 57.002 56.400 0.161 0.000 0.929 41 E CB 0.193 29.939 29.700 0.076 0.000 0.998 41 E HN 0.796 nan 8.360 nan 0.000 0.442 42 G N 0.863 109.635 108.800 -0.047 0.000 2.157 42 G HA2 -0.261 3.717 3.960 0.031 0.000 0.248 42 G HA3 -0.261 3.717 3.960 0.031 0.000 0.248 42 G C -0.498 174.075 174.900 -0.545 0.000 0.979 42 G CA 0.277 45.198 45.100 -0.298 0.000 0.650 42 G HN 0.367 nan 8.290 nan 0.000 0.529 43 Y N -0.566 119.595 120.300 -0.232 0.000 2.524 43 Y HA 0.675 5.243 4.550 0.030 0.000 0.347 43 Y C 0.269 175.850 175.900 -0.532 0.000 1.005 43 Y CA -0.676 57.133 58.100 -0.485 0.000 1.025 43 Y CB 2.039 39.950 38.460 -0.914 0.000 1.275 43 Y HN 0.490 nan 8.280 nan 0.000 0.460 44 A N 3.452 126.125 122.820 -0.245 0.000 2.506 44 A HA 0.569 4.908 4.320 0.031 0.000 0.320 44 A C -1.172 176.281 177.584 -0.217 0.000 1.424 44 A CA -0.309 51.627 52.037 -0.169 0.000 1.044 44 A CB -0.926 18.081 19.000 0.013 0.000 1.140 44 A HN 0.623 nan 8.150 nan 0.000 0.538 45 F N 1.489 121.395 119.950 -0.073 0.000 2.396 45 F HA 0.439 4.983 4.527 0.030 0.000 0.343 45 F C -0.294 175.364 175.800 -0.237 0.000 1.104 45 F CA 0.168 58.120 58.000 -0.079 0.000 1.161 45 F CB 1.087 40.032 39.000 -0.092 0.000 1.146 45 F HN 0.514 nan 8.300 nan 0.000 0.522 46 Y N 3.710 124.142 120.300 0.220 0.000 2.332 46 Y HA 0.452 5.023 4.550 0.034 0.000 0.326 46 Y C -0.999 174.921 175.900 0.034 0.000 0.978 46 Y CA -1.081 57.130 58.100 0.185 0.000 1.205 46 Y CB 1.127 39.679 38.460 0.153 0.000 1.131 46 Y HN 0.281 nan 8.280 nan 0.000 0.462 47 L N 5.276 126.598 121.223 0.165 0.000 2.272 47 L HA 0.352 4.711 4.340 0.031 0.000 0.284 47 L C -0.662 176.281 176.870 0.121 0.000 1.045 47 L CA -0.275 54.582 54.840 0.028 0.000 0.842 47 L CB -0.047 42.025 42.059 0.022 0.000 1.224 47 L HN 0.443 nan 8.230 nan 0.000 0.430 48 L N 2.649 123.881 121.223 0.014 0.000 2.417 48 L HA 0.271 4.629 4.340 0.031 0.000 0.268 48 L C 0.129 177.047 176.870 0.080 0.000 1.158 48 L CA 0.371 55.208 54.840 -0.004 0.000 0.819 48 L CB 0.343 42.282 42.059 -0.199 0.000 1.112 48 L HN 0.415 nan 8.230 nan 0.000 0.458 49 D N 2.683 123.143 120.400 0.100 0.000 2.427 49 D HA 0.384 5.042 4.640 0.031 0.000 0.226 49 D C -0.143 176.201 176.300 0.074 0.000 1.076 49 D CA -0.231 53.830 54.000 0.103 0.000 0.849 49 D CB 0.776 41.645 40.800 0.116 0.000 1.052 49 D HN 0.261 nan 8.370 nan 0.000 0.515 50 L N 3.247 124.500 121.223 0.051 0.000 2.467 50 L HA 0.206 4.565 4.340 0.031 0.000 0.270 50 L C -1.841 175.072 176.870 0.072 0.000 1.205 50 L CA -1.557 53.296 54.840 0.022 0.000 0.828 50 L CB 0.141 42.184 42.059 -0.028 0.000 1.101 50 L HN 0.099 nan 8.230 nan 0.000 0.479 51 P HA -0.037 nan 4.420 nan 0.000 0.261 51 P C 0.627 177.934 177.300 0.012 0.000 1.173 51 P CA 1.098 64.112 63.100 -0.145 0.000 0.760 51 P CB 0.535 31.956 31.700 -0.464 0.000 0.783 52 G N 1.028 109.789 108.800 -0.066 0.000 2.175 52 G HA2 -0.224 3.754 3.960 0.031 0.000 0.244 52 G HA3 -0.224 3.754 3.960 0.031 0.000 0.244 52 G C -0.417 174.188 174.900 -0.491 0.000 0.982 52 G CA -0.317 44.630 45.100 -0.255 0.000 0.641 52 G HN 0.459 nan 8.290 nan 0.000 0.527 53 Y N -0.766 119.511 120.300 -0.039 0.000 2.581 53 Y HA 0.594 5.161 4.550 0.028 0.000 0.345 53 Y C 1.286 177.181 175.900 -0.009 0.000 1.036 53 Y CA 0.030 58.117 58.100 -0.021 0.000 1.042 53 Y CB 1.179 39.629 38.460 -0.016 0.000 1.289 53 Y HN 1.160 nan 8.280 nan 0.000 0.471 54 G N 1.447 110.340 108.800 0.156 0.000 2.651 54 G HA2 -0.367 3.612 3.960 0.031 0.000 0.315 54 G HA3 -0.367 3.612 3.960 0.031 0.000 0.315 54 G C 0.849 175.783 174.900 0.056 0.000 1.258 54 G CA 0.923 46.080 45.100 0.095 0.000 1.002 54 G HN 0.747 nan 8.290 nan 0.000 0.551 55 R N 0.355 120.888 120.500 0.056 0.000 2.297 55 R HA 0.228 4.586 4.340 0.031 0.000 0.197 55 R C 0.584 176.900 176.300 0.026 0.000 0.943 55 R CA 0.847 56.967 56.100 0.033 0.000 1.038 55 R CB 0.139 30.460 30.300 0.036 0.000 0.957 55 R HN 0.339 nan 8.270 nan 0.000 0.484 56 T N 1.548 116.128 114.554 0.043 0.000 2.727 56 T HA 0.075 4.443 4.350 0.031 0.000 0.298 56 T C -0.295 174.402 174.700 -0.006 0.000 0.942 56 T CA -0.354 61.763 62.100 0.029 0.000 0.997 56 T CB 1.231 70.128 68.868 0.049 0.000 0.917 56 T HN 0.140 nan 8.240 nan 0.000 0.487 57 E N 2.395 122.584 120.200 -0.018 0.000 2.360 57 E HA 0.477 4.846 4.350 0.031 0.000 0.269 57 E C 0.359 176.935 176.600 -0.039 0.000 1.022 57 E CA -0.183 56.198 56.400 -0.032 0.000 0.887 57 E CB 0.273 29.957 29.700 -0.025 0.000 0.990 57 E HN 0.871 nan 8.360 nan 0.000 0.426 58 G N 3.847 112.612 108.800 -0.059 0.000 2.316 58 G HA2 0.189 4.167 3.960 0.031 0.000 0.296 58 G HA3 0.189 4.167 3.960 0.031 0.000 0.296 58 G C -2.957 171.894 174.900 -0.081 0.000 1.399 58 G CA -0.895 44.166 45.100 -0.065 0.000 0.833 58 G HN 0.521 nan 8.290 nan 0.000 0.565 59 P HA 0.516 nan 4.420 nan 0.000 0.281 59 P C -0.844 176.411 177.300 -0.074 0.000 1.264 59 P CA -0.662 62.401 63.100 -0.063 0.000 0.824 59 P CB 1.040 32.723 31.700 -0.029 0.000 1.092 60 R N 1.503 121.959 120.500 -0.074 0.000 2.316 60 R HA 0.402 4.760 4.340 0.031 0.000 0.314 60 R C 0.336 176.639 176.300 0.003 0.000 1.069 60 R CA 0.094 56.166 56.100 -0.046 0.000 0.959 60 R CB -0.377 29.886 30.300 -0.062 0.000 0.987 60 R HN 0.607 nan 8.270 nan 0.000 0.446 61 M N 1.197 120.819 119.600 0.036 0.000 2.664 61 M HA 0.488 4.986 4.480 0.031 0.000 0.314 61 M C 0.318 176.645 176.300 0.045 0.000 1.200 61 M CA -0.975 54.347 55.300 0.036 0.000 0.916 61 M CB 2.063 34.689 32.600 0.043 0.000 1.717 61 M HN 0.542 nan 8.290 nan 0.000 0.470 62 A N 1.572 124.407 122.820 0.024 0.000 2.386 62 A HA 0.329 4.667 4.320 0.031 0.000 0.246 62 A C -1.931 175.651 177.584 -0.004 0.000 1.089 62 A CA -1.037 51.006 52.037 0.010 0.000 0.790 62 A CB -0.596 18.397 19.000 -0.012 0.000 1.042 62 A HN 0.652 nan 8.150 nan 0.000 0.497 63 P HA -0.193 nan 4.420 nan 0.000 0.216 63 P C 1.281 178.483 177.300 -0.162 0.000 1.150 63 P CA 1.804 64.892 63.100 -0.020 0.000 0.843 63 P CB 0.267 32.012 31.700 0.074 0.000 0.787 64 E N 0.108 120.046 120.200 -0.438 0.000 2.208 64 E HA -0.176 4.192 4.350 0.031 0.000 0.193 64 E C 1.729 178.306 176.600 -0.039 0.000 0.988 64 E CA 1.355 57.433 56.400 -0.537 0.000 0.828 64 E CB -0.612 28.716 29.700 -0.619 0.000 0.763 64 E HN 0.273 nan 8.360 nan 0.000 0.478 65 E N -0.003 120.205 120.200 0.013 0.000 2.072 65 E HA -0.092 4.277 4.350 0.031 0.000 0.190 65 E C 2.163 178.913 176.600 0.250 0.000 0.982 65 E CA 0.987 57.458 56.400 0.117 0.000 0.803 65 E CB -0.119 29.622 29.700 0.069 0.000 0.755 65 E HN 0.288 nan 8.360 nan 0.000 0.453 66 L N 0.756 122.090 121.223 0.184 0.000 2.046 66 L HA -0.191 4.167 4.340 0.031 0.000 0.208 66 L C 2.605 179.612 176.870 0.229 0.000 1.077 66 L CA 0.975 55.946 54.840 0.218 0.000 0.747 66 L CB -0.513 41.603 42.059 0.095 0.000 0.896 66 L HN 0.162 nan 8.230 nan 0.000 0.432 67 A N -0.632 122.264 122.820 0.127 0.000 1.978 67 A HA -0.262 4.076 4.320 0.031 0.000 0.220 67 A C 1.912 179.520 177.584 0.039 0.000 1.170 67 A CA 1.750 53.830 52.037 0.072 0.000 0.636 67 A CB -0.798 18.221 19.000 0.032 0.000 0.810 67 A HN 0.456 nan 8.150 nan 0.000 0.448 68 H N -2.343 116.775 119.070 0.080 0.000 2.423 68 H HA 0.006 4.589 4.556 0.045 0.000 0.297 68 H C 1.591 176.979 175.328 0.100 0.000 1.075 68 H CA 1.811 57.875 56.048 0.026 0.000 1.342 68 H CB -0.221 29.450 29.762 -0.151 0.000 1.395 68 H HN 0.559 nan 8.280 nan 0.000 0.530 69 F N -0.620 119.467 119.950 0.229 0.000 2.186 69 F HA -0.180 4.381 4.527 0.057 0.000 0.299 69 F C 2.276 178.204 175.800 0.214 0.000 1.090 69 F CA 0.781 58.946 58.000 0.275 0.000 1.307 69 F CB -0.225 38.892 39.000 0.195 0.000 1.019 69 F HN -0.021 nan 8.300 nan 0.000 0.489 70 V N -0.607 119.489 119.914 0.304 0.000 2.453 70 V HA -0.226 3.913 4.120 0.031 0.000 0.247 70 V C 2.450 178.651 176.094 0.177 0.000 1.048 70 V CA 1.609 64.024 62.300 0.191 0.000 1.049 70 V CB -1.086 30.803 31.823 0.110 0.000 0.672 70 V HN 0.332 nan 8.190 nan 0.000 0.457 71 A N 0.469 123.365 122.820 0.127 0.000 1.969 71 A HA -0.013 4.326 4.320 0.031 0.000 0.218 71 A C 2.374 180.018 177.584 0.099 0.000 1.169 71 A CA 1.676 53.761 52.037 0.079 0.000 0.635 71 A CB -1.000 18.009 19.000 0.015 0.000 0.810 71 A HN 0.509 nan 8.150 nan 0.000 0.445 72 G N -1.237 107.655 108.800 0.154 0.000 2.402 72 G HA2 -0.199 3.780 3.960 0.031 0.000 0.216 72 G HA3 -0.199 3.780 3.960 0.031 0.000 0.216 72 G C 1.443 176.376 174.900 0.056 0.000 1.162 72 G CA 1.071 46.227 45.100 0.094 0.000 0.777 72 G HN 0.472 nan 8.290 nan 0.000 0.539 73 F N 2.392 122.333 119.950 -0.015 0.000 2.102 73 F HA 0.029 4.572 4.527 0.027 0.000 0.298 73 F C 2.819 178.527 175.800 -0.153 0.000 1.105 73 F CA 1.478 59.429 58.000 -0.082 0.000 1.239 73 F CB -0.241 38.716 39.000 -0.071 0.000 0.991 73 F HN 0.224 nan 8.300 nan 0.000 0.474 74 A N -0.553 122.281 122.820 0.024 0.000 1.908 74 A HA -0.185 4.153 4.320 0.031 0.000 0.218 74 A C 2.339 179.817 177.584 -0.177 0.000 1.181 74 A CA 1.974 53.949 52.037 -0.102 0.000 0.627 74 A CB -1.453 17.547 19.000 -0.001 0.000 0.818 74 A HN 0.370 nan 8.150 nan 0.000 0.445 75 V N -0.849 118.992 119.914 -0.121 0.000 2.649 75 V HA -0.095 4.043 4.120 0.031 0.000 0.248 75 V C 2.310 178.306 176.094 -0.163 0.000 1.054 75 V CA 1.938 64.167 62.300 -0.118 0.000 1.073 75 V CB -0.271 31.512 31.823 -0.066 0.000 0.699 75 V HN 0.607 nan 8.190 nan 0.000 0.463 76 M N -0.980 118.498 119.600 -0.204 0.000 2.394 76 M HA 0.003 4.501 4.480 0.031 0.000 0.264 76 M C 1.541 177.676 176.300 -0.276 0.000 1.073 76 M CA 1.309 56.482 55.300 -0.213 0.000 1.111 76 M CB 0.015 32.494 32.600 -0.202 0.000 1.401 76 M HN 0.262 nan 8.290 nan 0.000 0.448 77 M N -1.101 118.248 119.600 -0.419 0.000 2.371 77 M HA 0.090 4.588 4.480 0.031 0.000 0.246 77 M C 0.308 176.426 176.300 -0.302 0.000 1.103 77 M CA 0.345 55.375 55.300 -0.451 0.000 1.010 77 M CB -0.801 31.289 32.600 -0.851 0.000 1.457 77 M HN 0.378 nan 8.290 nan 0.000 0.486 78 N N 1.587 120.146 118.700 -0.234 0.000 2.738 78 N HA -0.169 4.589 4.740 0.031 0.000 0.249 78 N C -0.116 175.300 175.510 -0.156 0.000 1.047 78 N CA -0.118 52.838 53.050 -0.156 0.000 0.707 78 N CB -0.681 37.739 38.487 -0.112 0.000 0.937 78 N HN 0.397 nan 8.380 nan 0.000 0.545 79 L N -0.214 120.891 121.223 -0.196 0.000 2.607 79 L HA 0.235 4.593 4.340 0.031 0.000 0.228 79 L C 1.913 178.724 176.870 -0.098 0.000 1.123 79 L CA 0.560 55.298 54.840 -0.170 0.000 0.890 79 L CB -0.102 41.798 42.059 -0.265 0.000 1.103 79 L HN 0.575 nan 8.230 nan 0.000 0.468 80 G N 1.377 110.127 108.800 -0.083 0.000 2.601 80 G HA2 -0.384 3.594 3.960 0.031 0.000 0.306 80 G HA3 -0.384 3.594 3.960 0.031 0.000 0.306 80 G C 0.335 175.222 174.900 -0.022 0.000 1.172 80 G CA 0.161 45.233 45.100 -0.046 0.000 0.966 80 G HN 0.492 nan 8.290 nan 0.000 0.542 81 A N 2.137 124.959 122.820 0.003 0.000 3.165 81 A HA 0.724 5.062 4.320 0.031 0.000 0.331 81 A C -1.413 176.224 177.584 0.088 0.000 1.034 81 A CA 0.070 52.134 52.037 0.045 0.000 0.906 81 A CB 0.503 19.539 19.000 0.061 0.000 1.054 81 A HN 0.718 nan 8.150 nan 0.000 0.484 82 P HA 0.076 nan 4.420 nan 0.000 0.270 82 P C -0.609 176.846 177.300 0.257 0.000 1.223 82 P CA -0.071 63.090 63.100 0.103 0.000 0.785 82 P CB 0.586 32.316 31.700 0.051 0.000 0.923 83 W N 0.806 122.113 121.300 0.011 0.000 2.218 83 W HA 0.263 4.940 4.660 0.029 0.000 0.326 83 W C -0.294 176.230 176.519 0.008 0.000 1.276 83 W CA -0.187 57.164 57.345 0.011 0.000 1.210 83 W CB 0.284 29.752 29.460 0.013 0.000 1.143 83 W HN -0.019 nan 8.180 nan 0.000 0.563 84 V N 6.032 126.051 119.914 0.174 0.000 2.378 84 V HA 0.302 4.440 4.120 0.031 0.000 0.288 84 V C 0.127 176.261 176.094 0.067 0.000 1.016 84 V CA -1.039 61.319 62.300 0.097 0.000 0.840 84 V CB 0.769 32.630 31.823 0.064 0.000 0.994 84 V HN 0.223 nan 8.190 nan 0.000 0.431 85 L N 6.127 127.386 121.223 0.060 0.000 2.312 85 L HA 0.571 4.929 4.340 0.031 0.000 0.281 85 L C -0.441 176.554 176.870 0.207 0.000 1.070 85 L CA -0.271 54.627 54.840 0.096 0.000 0.805 85 L CB 1.314 43.387 42.059 0.024 0.000 1.174 85 L HN 0.440 nan 8.230 nan 0.000 0.434 86 L N 3.573 124.948 121.223 0.253 0.000 2.346 86 L HA 0.667 5.025 4.340 0.031 0.000 0.274 86 L C -0.352 176.650 176.870 0.219 0.000 1.007 86 L CA -0.711 54.280 54.840 0.251 0.000 0.818 86 L CB 2.238 44.362 42.059 0.109 0.000 1.284 86 L HN 0.568 nan 8.230 nan 0.000 0.424 87 R N 0.083 120.656 120.500 0.121 0.000 2.680 87 R HA 0.607 4.966 4.340 0.031 0.000 0.269 87 R C 0.221 176.443 176.300 -0.131 0.000 1.026 87 R CA 0.447 56.471 56.100 -0.127 0.000 0.889 87 R CB 1.984 31.944 30.300 -0.567 0.000 1.241 87 R HN 0.780 nan 8.270 nan 0.000 0.463 88 G N 2.433 111.142 108.800 -0.152 0.000 2.660 88 G HA2 -0.409 3.569 3.960 0.031 0.000 0.321 88 G HA3 -0.409 3.569 3.960 0.031 0.000 0.321 88 G C 0.763 175.605 174.900 -0.098 0.000 1.246 88 G CA 0.563 45.583 45.100 -0.132 0.000 1.000 88 G HN 0.612 nan 8.290 nan 0.000 0.550 89 L N 1.830 122.975 121.223 -0.131 0.000 2.265 89 L HA 0.162 4.521 4.340 0.031 0.000 0.215 89 L C 2.852 179.678 176.870 -0.072 0.000 1.117 89 L CA 2.400 57.165 54.840 -0.125 0.000 0.782 89 L CB -0.873 41.028 42.059 -0.263 0.000 0.914 89 L HN 0.760 nan 8.230 nan 0.000 0.441 90 G N 0.361 109.132 108.800 -0.049 0.000 2.442 90 G HA2 -0.267 3.711 3.960 0.031 0.000 0.219 90 G HA3 -0.267 3.711 3.960 0.031 0.000 0.219 90 G C 1.506 176.421 174.900 0.026 0.000 1.141 90 G CA 0.912 46.023 45.100 0.017 0.000 0.763 90 G HN 0.396 nan 8.290 nan 0.000 0.554 91 L N 0.773 122.000 121.223 0.006 0.000 2.051 91 L HA -0.193 4.166 4.340 0.031 0.000 0.214 91 L C 3.314 180.191 176.870 0.012 0.000 1.076 91 L CA 1.260 56.103 54.840 0.005 0.000 0.758 91 L CB -0.433 41.618 42.059 -0.014 0.000 0.890 91 L HN 0.311 nan 8.230 nan 0.000 0.433 92 A N -0.578 122.254 122.820 0.020 0.000 2.178 92 A HA -0.075 4.264 4.320 0.031 0.000 0.218 92 A C 2.160 179.812 177.584 0.113 0.000 1.157 92 A CA 0.973 53.040 52.037 0.051 0.000 0.689 92 A CB -0.457 18.576 19.000 0.055 0.000 0.787 92 A HN 0.396 nan 8.150 nan 0.000 0.465 93 L N -1.382 119.900 121.223 0.098 0.000 2.270 93 L HA -0.011 4.347 4.340 0.031 0.000 0.210 93 L C 2.726 179.650 176.870 0.090 0.000 1.104 93 L CA 0.891 55.819 54.840 0.148 0.000 0.804 93 L CB -1.284 40.833 42.059 0.096 0.000 0.937 93 L HN 0.481 nan 8.230 nan 0.000 0.450 94 G N 2.016 110.830 108.800 0.024 0.000 2.703 94 G HA2 -0.280 3.699 3.960 0.031 0.000 0.222 94 G HA3 -0.280 3.699 3.960 0.031 0.000 0.222 94 G C -0.650 174.204 174.900 -0.076 0.000 1.183 94 G CA 1.130 46.216 45.100 -0.024 0.000 0.775 94 G HN 0.323 nan 8.290 nan 0.000 0.615 95 P HA -0.062 nan 4.420 nan 0.000 0.216 95 P C 1.561 178.715 177.300 -0.243 0.000 1.153 95 P CA 1.325 64.277 63.100 -0.246 0.000 0.848 95 P CB -0.144 31.335 31.700 -0.370 0.000 0.787 96 H N -0.803 118.254 119.070 -0.022 0.000 2.387 96 H HA -0.016 4.560 4.556 0.033 0.000 0.299 96 H C 2.064 177.355 175.328 -0.062 0.000 1.090 96 H CA 1.035 57.062 56.048 -0.036 0.000 1.332 96 H CB -0.991 28.755 29.762 -0.025 0.000 1.386 96 H HN 0.156 nan 8.280 nan 0.000 0.516 97 L N 0.742 121.997 121.223 0.053 0.000 2.083 97 L HA -0.150 4.208 4.340 0.031 0.000 0.209 97 L C 2.580 179.441 176.870 -0.014 0.000 1.083 97 L CA 0.959 55.805 54.840 0.010 0.000 0.752 97 L CB -0.233 41.835 42.059 0.016 0.000 0.899 97 L HN 0.136 nan 8.230 nan 0.000 0.433 98 E N 0.504 120.686 120.200 -0.030 0.000 2.058 98 E HA -0.213 4.155 4.350 0.031 0.000 0.194 98 E C 2.292 178.875 176.600 -0.028 0.000 0.997 98 E CA 1.510 57.886 56.400 -0.039 0.000 0.801 98 E CB -0.299 29.366 29.700 -0.058 0.000 0.746 98 E HN 0.455 nan 8.360 nan 0.000 0.450 99 A N 0.706 123.511 122.820 -0.024 0.000 2.070 99 A HA -0.078 4.260 4.320 0.031 0.000 0.220 99 A C 2.143 179.719 177.584 -0.012 0.000 1.159 99 A CA 0.769 52.799 52.037 -0.011 0.000 0.656 99 A CB -0.433 18.572 19.000 0.008 0.000 0.800 99 A HN 0.182 nan 8.150 nan 0.000 0.453 100 L N -1.432 119.774 121.223 -0.028 0.000 2.592 100 L HA 0.230 4.588 4.340 0.031 0.000 0.227 100 L C 1.522 178.384 176.870 -0.014 0.000 1.127 100 L CA 0.504 55.321 54.840 -0.039 0.000 0.884 100 L CB -0.066 41.935 42.059 -0.096 0.000 1.065 100 L HN 0.552 nan 8.230 nan 0.000 0.457 101 G N 0.543 109.339 108.800 -0.007 0.000 2.131 101 G HA2 -0.238 3.741 3.960 0.031 0.000 0.223 101 G HA3 -0.238 3.741 3.960 0.031 0.000 0.223 101 G C -0.047 174.863 174.900 0.016 0.000 0.990 101 G CA -0.376 44.727 45.100 0.005 0.000 0.671 101 G HN 0.199 nan 8.290 nan 0.000 0.521 102 L N 0.550 121.779 121.223 0.010 0.000 2.305 102 L HA 0.508 4.866 4.340 0.031 0.000 0.284 102 L C 0.953 177.821 176.870 -0.002 0.000 1.013 102 L CA -1.023 53.833 54.840 0.027 0.000 0.819 102 L CB 1.661 43.740 42.059 0.033 0.000 1.227 102 L HN 0.233 nan 8.230 nan 0.000 0.417 103 R N 2.793 123.285 120.500 -0.014 0.000 2.401 103 R HA 0.464 4.823 4.340 0.031 0.000 0.299 103 R C -0.423 175.792 176.300 -0.142 0.000 1.064 103 R CA -0.179 55.845 56.100 -0.127 0.000 1.000 103 R CB 0.848 30.981 30.300 -0.278 0.000 0.973 103 R HN 0.711 nan 8.270 nan 0.000 0.438 104 A N 6.007 128.746 122.820 -0.134 0.000 2.292 104 A HA 0.460 4.799 4.320 0.031 0.000 0.319 104 A C -1.090 176.412 177.584 -0.136 0.000 1.206 104 A CA -0.738 51.242 52.037 -0.095 0.000 0.835 104 A CB 0.962 19.930 19.000 -0.053 0.000 1.164 104 A HN 0.534 nan 8.150 nan 0.000 0.505 105 L N 3.975 125.136 121.223 -0.104 0.000 2.342 105 L HA 0.397 4.755 4.340 0.031 0.000 0.276 105 L C -2.570 174.296 176.870 -0.007 0.000 0.997 105 L CA -1.845 52.935 54.840 -0.100 0.000 0.838 105 L CB 1.130 43.108 42.059 -0.136 0.000 1.224 105 L HN 0.397 nan 8.230 nan 0.000 0.416 106 P HA 0.167 nan 4.420 nan 0.000 0.267 106 P C -0.205 177.125 177.300 0.050 0.000 1.205 106 P CA 0.078 63.191 63.100 0.021 0.000 0.765 106 P CB 1.017 32.712 31.700 -0.008 0.000 0.828 107 A N 2.411 125.287 122.820 0.094 0.000 2.610 107 A HA 0.213 4.551 4.320 0.031 0.000 0.290 107 A C 0.286 177.890 177.584 0.034 0.000 1.001 107 A CA -0.092 52.015 52.037 0.117 0.000 1.004 107 A CB -0.410 18.760 19.000 0.283 0.000 1.220 107 A HN 0.416 nan 8.150 nan 0.000 0.507 108 E N 0.112 120.304 120.200 -0.013 0.000 2.324 108 E HA 0.433 4.802 4.350 0.031 0.000 0.271 108 E C 1.307 177.875 176.600 -0.054 0.000 1.028 108 E CA 1.161 57.520 56.400 -0.068 0.000 0.890 108 E CB 0.365 30.030 29.700 -0.059 0.000 1.004 108 E HN 1.015 nan 8.360 nan 0.000 0.431 109 G N 2.705 111.459 108.800 -0.077 0.000 2.166 109 G HA2 -0.242 3.737 3.960 0.031 0.000 0.260 109 G HA3 -0.242 3.737 3.960 0.031 0.000 0.260 109 G C -0.129 174.756 174.900 -0.025 0.000 0.986 109 G CA 0.457 45.526 45.100 -0.052 0.000 0.683 109 G HN 0.867 nan 8.290 nan 0.000 0.527 110 V N -0.325 119.584 119.914 -0.009 0.000 2.733 110 V HA 0.593 4.731 4.120 0.031 0.000 0.306 110 V C 0.189 176.311 176.094 0.047 0.000 1.084 110 V CA -0.940 61.372 62.300 0.019 0.000 0.905 110 V CB 1.674 33.514 31.823 0.028 0.000 1.010 110 V HN 0.356 nan 8.190 nan 0.000 0.424 111 E N 3.489 123.717 120.200 0.047 0.000 2.437 111 E HA 0.068 4.437 4.350 0.031 0.000 0.263 111 E C 0.902 177.554 176.600 0.086 0.000 1.030 111 E CA 0.099 56.538 56.400 0.064 0.000 0.934 111 E CB 1.625 31.353 29.700 0.047 0.000 0.943 111 E HN 0.630 nan 8.360 nan 0.000 0.444 112 V N 2.870 122.837 119.914 0.089 0.000 2.332 112 V HA -0.329 3.810 4.120 0.031 0.000 0.248 112 V C 2.103 178.229 176.094 0.053 0.000 1.055 112 V CA 2.390 64.722 62.300 0.053 0.000 1.038 112 V CB -0.758 30.998 31.823 -0.112 0.000 0.651 112 V HN 0.859 nan 8.190 nan 0.000 0.450 113 A N -0.632 122.223 122.820 0.057 0.000 1.940 113 A HA -0.234 4.104 4.320 0.031 0.000 0.219 113 A C 2.238 179.884 177.584 0.105 0.000 1.176 113 A CA 1.830 53.924 52.037 0.095 0.000 0.631 113 A CB -0.388 18.668 19.000 0.094 0.000 0.814 113 A HN 0.541 nan 8.150 nan 0.000 0.446 114 E N -0.355 119.899 120.200 0.089 0.000 2.107 114 E HA -0.065 4.303 4.350 0.031 0.000 0.191 114 E C 2.244 178.902 176.600 0.096 0.000 0.982 114 E CA 1.086 57.540 56.400 0.090 0.000 0.809 114 E CB -0.426 29.316 29.700 0.070 0.000 0.756 114 E HN 0.402 nan 8.360 nan 0.000 0.459 115 V N 1.779 121.750 119.914 0.095 0.000 2.261 115 V HA -0.246 3.892 4.120 0.031 0.000 0.246 115 V C 2.560 178.742 176.094 0.147 0.000 1.047 115 V CA 1.459 63.820 62.300 0.102 0.000 1.015 115 V CB -0.560 31.326 31.823 0.105 0.000 0.642 115 V HN 0.216 nan 8.190 nan 0.000 0.446 116 L N -0.252 121.061 121.223 0.151 0.000 2.191 116 L HA -0.156 4.203 4.340 0.031 0.000 0.212 116 L C 2.537 179.545 176.870 0.230 0.000 1.103 116 L CA 1.442 56.402 54.840 0.199 0.000 0.769 116 L CB -0.584 41.477 42.059 0.004 0.000 0.908 116 L HN 0.315 nan 8.230 nan 0.000 0.438 117 S N -1.063 114.749 115.700 0.188 0.000 2.348 117 S HA -0.155 4.334 4.470 0.031 0.000 0.219 117 S C 2.189 176.881 174.600 0.153 0.000 1.033 117 S CA 1.338 59.653 58.200 0.190 0.000 0.974 117 S CB -0.054 63.256 63.200 0.182 0.000 0.868 117 S HN 0.328 nan 8.310 nan 0.000 0.459 118 S N 1.007 116.776 115.700 0.114 0.000 2.353 118 S HA -0.063 4.425 4.470 0.031 0.000 0.222 118 S C 1.099 175.735 174.600 0.061 0.000 1.035 118 S CA 1.360 59.594 58.200 0.056 0.000 1.025 118 S CB -0.188 63.038 63.200 0.042 0.000 0.902 118 S HN 0.180 nan 8.310 nan 0.000 0.440 119 K N 0.748 121.219 120.400 0.119 0.000 3.006 119 K HA 0.432 4.770 4.320 0.031 0.000 0.262 119 K C -0.054 176.734 176.600 0.314 0.000 1.289 119 K CA -0.000 56.381 56.287 0.158 0.000 1.245 119 K CB 0.411 32.965 32.500 0.090 0.000 1.614 119 K HN 0.335 nan 8.250 nan 0.000 0.322 120 L N -2.364 118.983 121.223 0.207 0.000 1.240 120 L HA 0.026 4.384 4.340 0.031 0.000 0.056 120 L C -0.371 176.587 176.870 0.147 0.000 1.516 120 L CA 0.212 55.174 54.840 0.204 0.000 1.123 120 L CB -0.449 41.747 42.059 0.228 0.000 2.272 120 L HN 0.060 nan 8.230 nan 0.000 0.440 121 S N 1.196 117.000 115.700 0.173 0.000 2.573 121 S HA 0.127 4.615 4.470 0.031 0.000 0.297 121 S C -0.029 174.702 174.600 0.218 0.000 1.280 121 S CA 0.496 58.853 58.200 0.262 0.000 1.061 121 S CB -0.286 63.132 63.200 0.364 0.000 0.812 121 S HN 0.677 nan 8.310 nan 0.000 0.500 122 Y N 2.087 122.418 120.300 0.050 0.000 3.082 122 Y HA 0.045 4.614 4.550 0.031 0.000 0.226 122 Y C 0.476 176.401 175.900 0.042 0.000 1.014 122 Y CA 0.360 58.484 58.100 0.040 0.000 0.735 122 Y CB -1.965 36.514 38.460 0.033 0.000 1.049 122 Y HN 1.126 nan 8.280 nan 0.000 0.397 123 G N 0.000 108.782 108.800 -0.030 0.000 5.446 123 G HA2 0.000 3.978 3.960 0.031 0.000 0.244 123 G HA3 0.000 3.978 3.960 0.031 0.000 0.244 123 G CA 0.000 45.052 45.100 -0.081 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925