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 2fta_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TPHPFMKGTL TL 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.936 174.090 -0.256 0.000 1.270 3 c CA 0.000 56.341 56.329 0.020 0.000 1.963 3 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 4 S N -0.629 114.867 115.700 -0.340 0.000 2.671 4 S HA 0.900 4.674 4.470 -1.160 0.000 0.277 4 S C -1.504 172.817 174.600 -0.467 0.000 1.165 4 S CA -0.661 57.116 58.200 -0.705 0.000 0.822 4 S CB 2.224 65.147 63.200 -0.461 0.000 1.150 4 S HN 0.947 nan 8.310 nan 0.000 0.479 5 V N 0.802 120.401 119.914 -0.525 0.000 2.891 5 V HA 0.517 3.941 4.120 -1.160 0.000 0.304 5 V C -2.204 173.695 176.094 -0.326 0.000 1.171 5 V CA -0.582 61.544 62.300 -0.289 0.000 0.943 5 V CB 2.138 33.877 31.823 -0.140 0.000 1.037 5 V HN 1.036 nan 8.190 nan 0.000 0.427 6 D N 6.257 126.524 120.400 -0.222 0.000 2.233 6 D HA 0.607 4.551 4.640 -1.160 0.000 0.240 6 D C -0.391 175.801 176.300 -0.180 0.000 1.074 6 D CA 0.300 54.181 54.000 -0.197 0.000 0.838 6 D CB 1.866 42.590 40.800 -0.127 0.000 1.124 6 D HN 0.509 nan 8.370 nan 0.000 0.475 7 I N 1.510 121.957 120.570 -0.206 0.000 2.569 7 I HA 0.254 3.728 4.170 -1.160 0.000 0.296 7 I C -0.084 176.020 176.117 -0.023 0.000 1.028 7 I CA -0.776 60.425 61.300 -0.164 0.000 1.082 7 I CB 1.935 39.717 38.000 -0.363 0.000 1.264 7 I HN -0.026 nan 8.210 nan 0.000 0.429 8 Q N 3.126 122.970 119.800 0.074 0.000 2.353 8 Q HA 0.625 4.269 4.340 -1.160 0.000 0.268 8 Q C -0.404 175.723 176.000 0.212 0.000 1.045 8 Q CA -0.731 55.147 55.803 0.124 0.000 0.811 8 Q CB 2.731 31.517 28.738 0.080 0.000 1.305 8 Q HN 0.842 nan 8.270 nan 0.000 0.447 9 G N 2.075 110.942 108.800 0.112 0.000 2.574 9 G HA2 0.389 3.653 3.960 -1.160 0.000 0.306 9 G HA3 0.389 3.653 3.960 -1.160 0.000 0.306 9 G C -0.663 174.056 174.900 -0.302 0.000 1.334 9 G CA -0.495 44.490 45.100 -0.192 0.000 0.954 9 G HN 0.635 nan 8.290 nan 0.000 0.500 10 N N 0.901 119.471 118.700 -0.218 0.000 2.566 10 N HA 0.274 4.318 4.740 -1.160 0.000 0.299 10 N C 0.331 175.846 175.510 0.009 0.000 1.277 10 N CA -0.877 52.113 53.050 -0.100 0.000 0.965 10 N CB 0.872 39.358 38.487 -0.000 0.000 1.142 10 N HN 0.120 nan 8.380 nan 0.000 0.596 11 D N -1.200 119.261 120.400 0.100 0.000 2.264 11 D HA -0.074 3.870 4.640 -1.160 0.000 0.208 11 D C 0.596 176.936 176.300 0.066 0.000 0.966 11 D CA 1.154 55.233 54.000 0.132 0.000 0.864 11 D CB -0.096 40.783 40.800 0.132 0.000 0.933 11 D HN 0.491 nan 8.370 nan 0.000 0.499 12 Q N -0.470 119.352 119.800 0.038 0.000 2.282 12 Q HA 0.251 3.895 4.340 -1.160 0.000 0.205 12 Q C 0.210 176.215 176.000 0.008 0.000 0.915 12 Q CA -0.151 55.664 55.803 0.020 0.000 0.949 12 Q CB -0.400 28.350 28.738 0.019 0.000 1.035 12 Q HN 0.204 nan 8.270 nan 0.000 0.484 13 M N 0.286 119.870 119.600 -0.026 0.000 2.298 13 M HA -0.298 3.486 4.480 -1.160 0.000 0.196 13 M C -1.093 175.133 176.300 -0.123 0.000 0.531 13 M CA 0.807 56.038 55.300 -0.114 0.000 0.459 13 M CB -1.739 30.867 32.600 0.009 0.000 1.279 13 M HN 0.217 nan 8.290 nan 0.000 0.915 14 Q N -0.381 119.296 119.800 -0.204 0.000 2.359 14 Q HA 0.726 4.369 4.340 -1.160 0.000 0.274 14 Q C -1.003 174.914 176.000 -0.138 0.000 1.074 14 Q CA -0.874 54.859 55.803 -0.117 0.000 0.810 14 Q CB 2.160 30.901 28.738 0.005 0.000 1.342 14 Q HN 0.181 nan 8.270 nan 0.000 0.427 15 F N 2.070 122.015 119.950 -0.008 0.000 2.397 15 F HA 0.212 4.019 4.527 -1.201 0.000 0.331 15 F C 1.094 176.937 175.800 0.072 0.000 1.090 15 F CA -1.273 56.753 58.000 0.044 0.000 1.065 15 F CB 0.958 40.077 39.000 0.197 0.000 1.184 15 F HN 0.565 nan 8.300 nan 0.000 0.499 16 N N 0.623 119.492 118.700 0.281 0.000 2.466 16 N HA 0.065 4.109 4.740 -1.160 0.000 0.251 16 N C -0.500 175.097 175.510 0.144 0.000 1.164 16 N CA 0.118 53.265 53.050 0.162 0.000 0.888 16 N CB 0.377 38.924 38.487 0.100 0.000 1.177 16 N HN 0.541 nan 8.380 nan 0.000 0.498 17 T N -0.015 114.669 114.554 0.217 0.000 3.128 17 T HA 0.171 3.825 4.350 -1.160 0.000 0.363 17 T C -1.186 173.745 174.700 0.385 0.000 1.610 17 T CA -0.690 61.537 62.100 0.212 0.000 1.126 17 T CB 0.410 69.340 68.868 0.103 0.000 1.416 17 T HN 0.325 nan 8.240 nan 0.000 0.480 18 N N 2.109 121.009 118.700 0.334 0.000 2.170 18 N HA 0.468 4.512 4.740 -1.160 0.000 0.222 18 N C -0.366 175.351 175.510 0.345 0.000 1.218 18 N CA 0.070 53.319 53.050 0.332 0.000 0.889 18 N CB 1.230 39.824 38.487 0.178 0.000 1.083 18 N HN 0.821 nan 8.380 nan 0.000 0.520 19 A N 0.800 123.860 122.820 0.399 0.000 2.480 19 A HA 0.567 4.191 4.320 -1.160 0.000 0.289 19 A C -1.513 176.226 177.584 0.259 0.000 1.044 19 A CA -0.679 51.562 52.037 0.340 0.000 0.761 19 A CB 0.977 20.090 19.000 0.188 0.000 1.289 19 A HN 0.103 nan 8.150 nan 0.000 0.401 20 I N 1.829 122.558 120.570 0.264 0.000 2.441 20 I HA 0.530 4.004 4.170 -1.160 0.000 0.295 20 I C 0.014 176.172 176.117 0.068 0.000 0.994 20 I CA -0.162 61.200 61.300 0.105 0.000 1.144 20 I CB 1.688 39.709 38.000 0.035 0.000 1.314 20 I HN 0.573 nan 8.210 nan 0.000 0.445 21 T N 5.381 119.943 114.554 0.013 0.000 2.792 21 T HA 0.521 4.174 4.350 -1.160 0.000 0.280 21 T C -0.218 174.389 174.700 -0.154 0.000 0.990 21 T CA -0.400 61.681 62.100 -0.031 0.000 0.960 21 T CB 1.870 70.742 68.868 0.007 0.000 0.939 21 T HN 0.232 nan 8.240 nan 0.000 0.439 22 V N 3.576 123.343 119.914 -0.245 0.000 2.384 22 V HA 0.282 3.705 4.120 -1.160 0.000 0.287 22 V C 0.033 176.025 176.094 -0.172 0.000 1.020 22 V CA -0.969 61.074 62.300 -0.428 0.000 0.850 22 V CB 1.612 33.055 31.823 -0.632 0.000 0.987 22 V HN 0.818 nan 8.190 nan 0.000 0.436 23 D N 4.677 125.022 120.400 -0.093 0.000 2.346 23 D HA 0.048 3.992 4.640 -1.160 0.000 0.260 23 D C 1.430 177.713 176.300 -0.029 0.000 1.252 23 D CA -0.169 53.812 54.000 -0.032 0.000 0.895 23 D CB 1.063 41.864 40.800 0.001 0.000 1.097 23 D HN 0.691 nan 8.370 nan 0.000 0.489 24 K N 1.659 122.048 120.400 -0.018 0.000 2.520 24 K HA -0.158 3.465 4.320 -1.160 0.000 0.197 24 K C 1.488 178.088 176.600 0.001 0.000 1.043 24 K CA 0.728 57.012 56.287 -0.004 0.000 0.944 24 K CB -0.017 32.489 32.500 0.009 0.000 0.770 24 K HN 0.180 nan 8.250 nan 0.000 0.480 25 S N 0.418 116.117 115.700 -0.000 0.000 2.436 25 S HA -0.019 3.754 4.470 -1.160 0.000 0.228 25 S C 0.692 175.293 174.600 0.001 0.000 1.014 25 S CA -0.069 58.132 58.200 0.002 0.000 0.950 25 S CB -0.251 62.950 63.200 0.002 0.000 0.784 25 S HN 0.494 nan 8.310 nan 0.000 0.504 26 c N 2.519 121.120 118.600 0.002 0.000 2.662 26 c HA 0.264 4.138 4.570 -1.160 0.000 0.420 26 c C 1.603 175.690 174.090 -0.005 0.000 1.314 26 c CA -0.325 56.006 56.329 0.003 0.000 1.963 26 c CB 0.213 42.742 42.510 0.031 0.000 2.686 26 c HN 0.553 nan 8.230 nan 0.000 0.609 27 K N 0.413 120.805 120.400 -0.013 0.000 2.352 27 K HA 0.101 3.725 4.320 -1.160 0.000 0.194 27 K C 0.324 176.906 176.600 -0.029 0.000 1.038 27 K CA 0.636 56.915 56.287 -0.012 0.000 1.023 27 K CB 0.266 32.760 32.500 -0.011 0.000 0.840 27 K HN 0.689 nan 8.250 nan 0.000 0.519 28 Q N -0.216 119.549 119.800 -0.057 0.000 2.345 28 Q HA 0.354 3.997 4.340 -1.160 0.000 0.275 28 Q C -1.856 174.052 176.000 -0.154 0.000 1.063 28 Q CA -0.708 55.023 55.803 -0.121 0.000 0.819 28 Q CB 2.256 30.926 28.738 -0.113 0.000 1.356 28 Q HN -0.062 nan 8.270 nan 0.000 0.418 29 F N 0.693 120.292 119.950 -0.585 0.000 2.520 29 F HA 0.590 4.405 4.527 -1.186 0.000 0.322 29 F C -0.890 174.522 175.800 -0.646 0.000 1.103 29 F CA -0.266 57.343 58.000 -0.653 0.000 0.926 29 F CB 2.058 40.533 39.000 -0.874 0.000 1.154 29 F HN 0.332 nan 8.300 nan 0.000 0.453 30 T N 5.195 119.059 114.554 -1.150 0.000 2.812 30 T HA 0.544 4.197 4.350 -1.160 0.000 0.282 30 T C -1.127 173.006 174.700 -0.946 0.000 0.990 30 T CA -0.554 61.061 62.100 -0.809 0.000 0.960 30 T CB 1.501 70.063 68.868 -0.511 0.000 0.948 30 T HN 0.330 nan 8.240 nan 0.000 0.438 31 V N 4.778 124.285 119.914 -0.679 0.000 2.370 31 V HA 0.385 3.809 4.120 -1.160 0.000 0.283 31 V C -0.199 175.598 176.094 -0.495 0.000 1.023 31 V CA -0.982 60.880 62.300 -0.730 0.000 0.857 31 V CB 1.223 32.379 31.823 -1.112 0.000 0.985 31 V HN 0.776 nan 8.190 nan 0.000 0.443 32 N N 4.814 123.263 118.700 -0.418 0.000 2.546 32 N HA 0.353 4.397 4.740 -1.160 0.000 0.238 32 N C -0.770 174.613 175.510 -0.213 0.000 0.984 32 N CA -0.401 52.493 53.050 -0.260 0.000 0.935 32 N CB 2.076 40.436 38.487 -0.211 0.000 1.122 32 N HN 0.497 nan 8.380 nan 0.000 0.510 33 L N 2.300 123.436 121.223 -0.144 0.000 2.312 33 L HA 0.445 4.089 4.340 -1.160 0.000 0.281 33 L C 0.200 177.095 176.870 0.042 0.000 1.070 33 L CA -0.054 54.761 54.840 -0.041 0.000 0.805 33 L CB 0.952 43.044 42.059 0.054 0.000 1.174 33 L HN 0.493 nan 8.230 nan 0.000 0.434 34 S N 2.747 118.497 115.700 0.084 0.000 2.632 34 S HA 0.558 4.332 4.470 -1.160 0.000 0.289 34 S C -1.031 173.699 174.600 0.217 0.000 1.115 34 S CA -0.721 57.553 58.200 0.124 0.000 0.889 34 S CB 1.542 64.785 63.200 0.073 0.000 1.116 34 S HN 0.766 nan 8.310 nan 0.000 0.486 35 H N 2.112 121.252 119.070 0.117 0.000 2.953 35 H HA 0.532 4.393 4.556 -1.159 0.000 0.290 35 H C -3.078 172.314 175.328 0.107 0.000 1.113 35 H CA -1.872 54.267 56.048 0.152 0.000 1.454 35 H CB 1.581 31.445 29.762 0.169 0.000 1.525 35 H HN 0.521 nan 8.280 nan 0.000 0.505 36 P HA 0.485 nan 4.420 nan 0.000 0.281 36 P C 0.201 177.695 177.300 0.325 0.000 1.249 36 P CA 0.272 63.520 63.100 0.246 0.000 0.810 36 P CB 2.266 34.047 31.700 0.136 0.000 1.008 37 G N 2.373 111.293 108.800 0.199 0.000 2.315 37 G HA2 -0.097 3.167 3.960 -1.160 0.000 0.296 37 G HA3 -0.097 3.167 3.960 -1.160 0.000 0.296 37 G C -0.195 174.757 174.900 0.086 0.000 1.289 37 G CA -0.158 45.044 45.100 0.170 0.000 0.996 37 G HN 0.472 nan 8.290 nan 0.000 0.487 38 N N -0.876 117.863 118.700 0.064 0.000 2.360 38 N HA 0.253 4.296 4.740 -1.160 0.000 0.211 38 N C 0.755 176.257 175.510 -0.014 0.000 1.147 38 N CA -0.307 52.752 53.050 0.015 0.000 0.866 38 N CB 0.373 38.874 38.487 0.023 0.000 1.206 38 N HN 0.496 nan 8.380 nan 0.000 0.478 39 L N 3.312 124.542 121.223 0.011 0.000 2.540 39 L HA 0.166 3.810 4.340 -1.160 0.000 0.276 39 L C -1.945 174.879 176.870 -0.076 0.000 1.212 39 L CA -1.275 53.564 54.840 -0.002 0.000 0.893 39 L CB -0.199 41.891 42.059 0.051 0.000 1.138 39 L HN 0.033 nan 8.230 nan 0.000 0.491 40 P HA 0.035 nan 4.420 nan 0.000 0.274 40 P C 0.080 177.350 177.300 -0.050 0.000 1.237 40 P CA -0.632 62.429 63.100 -0.066 0.000 0.793 40 P CB 0.967 32.648 31.700 -0.031 0.000 0.977 41 K N 2.178 122.548 120.400 -0.051 0.000 2.173 41 K HA -0.234 3.390 4.320 -1.160 0.000 0.207 41 K C 1.396 178.014 176.600 0.030 0.000 1.046 41 K CA 2.210 58.492 56.287 -0.008 0.000 0.929 41 K CB -0.371 32.129 32.500 -0.001 0.000 0.720 41 K HN 0.445 nan 8.250 nan 0.000 0.453 42 N N -0.101 118.613 118.700 0.022 0.000 2.457 42 N HA -0.091 3.953 4.740 -1.160 0.000 0.180 42 N C 1.329 176.874 175.510 0.059 0.000 1.050 42 N CA 1.107 54.183 53.050 0.043 0.000 0.906 42 N CB 0.066 38.568 38.487 0.024 0.000 0.968 42 N HN 0.097 nan 8.380 nan 0.000 0.445 43 V N -0.794 119.149 119.914 0.048 0.000 3.013 43 V HA 0.274 3.698 4.120 -1.160 0.000 0.238 43 V C 0.750 176.894 176.094 0.084 0.000 1.161 43 V CA 0.632 62.968 62.300 0.060 0.000 1.170 43 V CB -0.081 31.768 31.823 0.044 0.000 0.917 43 V HN 0.274 nan 8.190 nan 0.000 0.478 44 M N 1.361 120.999 119.600 0.064 0.000 3.189 44 M HA 0.550 4.334 4.480 -1.160 0.000 0.365 44 M C 0.205 176.470 176.300 -0.058 0.000 1.447 44 M CA -0.513 54.819 55.300 0.054 0.000 0.739 44 M CB 0.231 32.883 32.600 0.087 0.000 1.411 44 M HN 0.146 nan 8.290 nan 0.000 0.494 45 G N 0.888 109.690 108.800 0.004 0.000 2.403 45 G HA2 0.436 3.700 3.960 -1.160 0.000 0.259 45 G HA3 0.436 3.700 3.960 -1.160 0.000 0.259 45 G C -0.846 174.052 174.900 -0.004 0.000 1.244 45 G CA -0.120 44.997 45.100 0.029 0.000 0.849 45 G HN 0.606 nan 8.290 nan 0.000 0.532 46 H N 0.813 120.055 119.070 0.287 0.000 2.690 46 H HA 0.426 4.285 4.556 -1.162 0.000 0.368 46 H C -0.173 175.311 175.328 0.260 0.000 1.150 46 H CA -0.783 55.404 56.048 0.231 0.000 1.174 46 H CB 2.456 32.308 29.762 0.150 0.000 1.684 46 H HN 0.709 nan 8.280 nan 0.000 0.538 47 N N 0.137 119.086 118.700 0.414 0.000 2.571 47 N HA 0.216 4.260 4.740 -1.160 0.000 0.273 47 N C -1.689 174.104 175.510 0.472 0.000 1.340 47 N CA -0.968 52.306 53.050 0.374 0.000 0.789 47 N CB 1.740 40.382 38.487 0.258 0.000 1.514 47 N HN 0.604 nan 8.380 nan 0.000 0.499 48 W N 1.228 122.651 121.300 0.206 0.000 2.475 48 W HA 0.687 5.319 4.660 -0.047 0.000 0.320 48 W C -1.868 174.649 176.519 -0.004 0.000 1.022 48 W CA -0.545 56.874 57.345 0.123 0.000 1.240 48 W CB 1.066 30.531 29.460 0.008 0.000 1.328 48 W HN 0.383 nan 8.180 nan 0.000 0.439 49 V N 7.517 126.993 119.914 -0.730 0.000 2.604 49 V HA 0.500 3.924 4.120 -1.160 0.000 0.305 49 V C -0.956 174.302 176.094 -1.393 0.000 1.043 49 V CA -1.081 60.689 62.300 -0.883 0.000 0.888 49 V CB 1.458 32.802 31.823 -0.799 0.000 0.995 49 V HN 0.404 nan 8.190 nan 0.000 0.429 50 L N 4.634 125.292 121.223 -0.942 0.000 2.341 50 L HA 0.928 4.572 4.340 -1.160 0.000 0.278 50 L C -0.013 176.672 176.870 -0.308 0.000 1.005 50 L CA 0.543 54.961 54.840 -0.703 0.000 0.818 50 L CB 1.729 43.385 42.059 -0.672 0.000 1.259 50 L HN 0.979 nan 8.230 nan 0.000 0.418 51 S N 1.139 116.819 115.700 -0.034 0.000 2.643 51 S HA 0.688 4.462 4.470 -1.160 0.000 0.270 51 S C -0.421 174.346 174.600 0.278 0.000 1.166 51 S CA -0.214 58.070 58.200 0.139 0.000 0.815 51 S CB 0.895 64.251 63.200 0.260 0.000 1.139 51 S HN 0.868 nan 8.310 nan 0.000 0.472 52 T N -0.840 113.870 114.554 0.260 0.000 2.860 52 T HA 0.595 4.249 4.350 -1.160 0.000 0.299 52 T C 1.668 176.433 174.700 0.107 0.000 1.045 52 T CA -0.196 62.031 62.100 0.211 0.000 1.071 52 T CB 0.433 69.362 68.868 0.101 0.000 0.985 52 T HN 1.378 nan 8.240 nan 0.000 0.537 53 A N 1.484 124.320 122.820 0.027 0.000 1.940 53 A HA 0.130 3.754 4.320 -1.160 0.000 0.219 53 A C 2.634 180.193 177.584 -0.041 0.000 1.176 53 A CA 1.779 53.807 52.037 -0.014 0.000 0.631 53 A CB -1.500 17.474 19.000 -0.042 0.000 0.814 53 A HN 1.232 nan 8.150 nan 0.000 0.446 54 A N -0.383 122.418 122.820 -0.031 0.000 1.969 54 A HA -0.131 3.493 4.320 -1.160 0.000 0.218 54 A C 1.620 179.186 177.584 -0.031 0.000 1.169 54 A CA 1.788 53.804 52.037 -0.035 0.000 0.635 54 A CB -0.407 18.577 19.000 -0.026 0.000 0.810 54 A HN 0.422 nan 8.150 nan 0.000 0.445 55 D N -1.193 119.205 120.400 -0.004 0.000 2.347 55 D HA 0.002 3.946 4.640 -1.160 0.000 0.213 55 D C 1.679 177.963 176.300 -0.026 0.000 0.985 55 D CA 0.405 54.408 54.000 0.006 0.000 0.879 55 D CB -0.193 40.639 40.800 0.052 0.000 0.919 55 D HN 0.525 nan 8.370 nan 0.000 0.526 56 M N 0.221 119.760 119.600 -0.101 0.000 2.073 56 M HA -0.291 3.493 4.480 -1.160 0.000 0.258 56 M C 2.124 178.215 176.300 -0.347 0.000 1.070 56 M CA 1.696 56.783 55.300 -0.354 0.000 1.103 56 M CB 0.019 32.282 32.600 -0.562 0.000 1.321 56 M HN -0.090 nan 8.290 nan 0.000 0.405 57 Q N -0.686 118.975 119.800 -0.232 0.000 2.096 57 Q HA -0.159 3.485 4.340 -1.160 0.000 0.204 57 Q C 1.890 177.826 176.000 -0.107 0.000 0.982 57 Q CA 1.773 57.472 55.803 -0.172 0.000 0.850 57 Q CB -0.383 28.284 28.738 -0.119 0.000 0.901 57 Q HN 0.757 nan 8.270 nan 0.000 0.422 58 G N -0.196 108.562 108.800 -0.071 0.000 2.421 58 G HA2 -0.235 3.029 3.960 -1.160 0.000 0.216 58 G HA3 -0.235 3.029 3.960 -1.160 0.000 0.216 58 G C 1.423 176.315 174.900 -0.012 0.000 1.171 58 G CA 1.008 46.089 45.100 -0.032 0.000 0.775 58 G HN 0.292 nan 8.290 nan 0.000 0.543 59 V N 0.477 120.394 119.914 0.005 0.000 2.343 59 V HA -0.182 3.242 4.120 -1.160 0.000 0.247 59 V C 3.048 179.180 176.094 0.064 0.000 1.051 59 V CA 1.587 63.928 62.300 0.069 0.000 1.036 59 V CB -0.411 31.532 31.823 0.201 0.000 0.654 59 V HN 0.254 nan 8.190 nan 0.000 0.451 60 V N 0.784 120.694 119.914 -0.007 0.000 2.295 60 V HA -0.258 3.166 4.120 -1.160 0.000 0.246 60 V C 2.819 178.901 176.094 -0.021 0.000 1.049 60 V CA 2.592 64.879 62.300 -0.021 0.000 1.024 60 V CB -1.198 30.542 31.823 -0.138 0.000 0.648 60 V HN 0.842 nan 8.190 nan 0.000 0.447 61 T N -1.813 112.720 114.554 -0.034 0.000 2.701 61 T HA -0.228 3.426 4.350 -1.160 0.000 0.263 61 T C 1.603 176.304 174.700 0.002 0.000 1.040 61 T CA 1.656 63.743 62.100 -0.022 0.000 1.147 61 T CB -0.558 68.294 68.868 -0.026 0.000 0.865 61 T HN 0.401 nan 8.240 nan 0.000 0.426 62 D N 1.496 121.901 120.400 0.008 0.000 2.263 62 D HA 0.035 3.979 4.640 -1.160 0.000 0.208 62 D C 2.292 178.614 176.300 0.037 0.000 0.971 62 D CA 1.170 55.182 54.000 0.019 0.000 0.867 62 D CB -0.777 40.033 40.800 0.016 0.000 0.929 62 D HN 0.624 nan 8.370 nan 0.000 0.492 63 G N 0.648 109.477 108.800 0.048 0.000 2.394 63 G HA2 -0.192 3.072 3.960 -1.160 0.000 0.214 63 G HA3 -0.192 3.072 3.960 -1.160 0.000 0.214 63 G C 1.554 176.542 174.900 0.147 0.000 1.176 63 G CA 0.306 45.457 45.100 0.084 0.000 0.786 63 G HN 0.081 nan 8.290 nan 0.000 0.533 64 M N 1.439 121.094 119.600 0.091 0.000 2.149 64 M HA 0.041 3.825 4.480 -1.160 0.000 0.261 64 M C 2.928 179.324 176.300 0.160 0.000 1.064 64 M CA 1.127 56.486 55.300 0.098 0.000 1.102 64 M CB -1.288 31.278 32.600 -0.057 0.000 1.369 64 M HN 0.318 nan 8.290 nan 0.000 0.408 65 A N -0.578 122.294 122.820 0.087 0.000 1.969 65 A HA -0.082 3.542 4.320 -1.160 0.000 0.218 65 A C 2.429 180.053 177.584 0.067 0.000 1.169 65 A CA 1.817 53.893 52.037 0.066 0.000 0.635 65 A CB -0.699 18.322 19.000 0.035 0.000 0.810 65 A HN 0.493 nan 8.150 nan 0.000 0.445 66 S N -1.048 114.695 115.700 0.071 0.000 2.447 66 S HA 0.334 4.107 4.470 -1.160 0.000 0.233 66 S C 1.190 175.789 174.600 -0.002 0.000 1.006 66 S CA 0.811 59.029 58.200 0.029 0.000 0.957 66 S CB -0.601 62.609 63.200 0.016 0.000 0.773 66 S HN 1.732 nan 8.310 nan 0.000 0.507 67 G N 0.667 109.496 108.800 0.049 0.000 2.746 67 G HA2 -0.156 3.108 3.960 -1.160 0.000 0.685 67 G HA3 -0.156 3.108 3.960 -1.160 0.000 0.685 67 G C 0.128 174.644 174.900 -0.641 0.000 1.350 67 G CA -0.244 44.794 45.100 -0.104 0.000 0.837 67 G HN 0.301 nan 8.290 nan 0.000 0.564 68 L N -0.080 120.624 121.223 -0.865 0.000 2.042 68 L HA 0.006 3.650 4.340 -1.160 0.000 0.210 68 L C 2.338 178.922 176.870 -0.477 0.000 1.076 68 L CA 3.103 57.357 54.840 -0.977 0.000 0.749 68 L CB -0.444 41.354 42.059 -0.434 0.000 0.893 68 L HN 0.645 nan 8.230 nan 0.000 0.432 69 D N -0.265 119.969 120.400 -0.276 0.000 2.350 69 D HA -0.129 3.814 4.640 -1.160 0.000 0.216 69 D C 1.205 177.422 176.300 -0.138 0.000 0.968 69 D CA 0.954 54.858 54.000 -0.159 0.000 0.894 69 D CB 0.011 40.751 40.800 -0.100 0.000 0.909 69 D HN 0.487 nan 8.370 nan 0.000 0.520 70 K N 0.762 121.054 120.400 -0.180 0.000 2.593 70 K HA 0.037 3.660 4.320 -1.160 0.000 0.208 70 K C -0.418 176.102 176.600 -0.133 0.000 1.051 70 K CA -0.237 55.978 56.287 -0.119 0.000 1.111 70 K CB 1.029 33.477 32.500 -0.087 0.000 0.849 70 K HN -0.179 nan 8.250 nan 0.000 0.479 71 D N 0.517 120.808 120.400 -0.181 0.000 2.882 71 D HA -0.223 3.721 4.640 -1.160 0.000 0.229 71 D C -0.793 175.492 176.300 -0.026 0.000 1.167 71 D CA 1.013 54.945 54.000 -0.114 0.000 0.759 71 D CB -1.157 39.630 40.800 -0.021 0.000 1.088 71 D HN 0.362 nan 8.370 nan 0.000 0.425 72 Y N -2.480 117.802 120.300 -0.030 0.000 3.305 72 Y HA -0.260 3.587 4.550 -1.173 0.000 0.212 72 Y C 0.443 176.317 175.900 -0.043 0.000 1.248 72 Y CA 0.616 58.696 58.100 -0.032 0.000 1.359 72 Y CB -1.663 36.778 38.460 -0.031 0.000 1.407 72 Y HN 0.331 nan 8.280 nan 0.000 0.572 73 L N -0.118 121.124 121.223 0.032 0.000 2.445 73 L HA 0.377 4.020 4.340 -1.160 0.000 0.262 73 L C 0.094 176.941 176.870 -0.038 0.000 0.974 73 L CA -1.191 53.626 54.840 -0.037 0.000 0.822 73 L CB 2.314 44.255 42.059 -0.197 0.000 1.339 73 L HN 0.042 nan 8.230 nan 0.000 0.409 74 K N 3.600 123.989 120.400 -0.019 0.000 2.383 74 K HA 0.279 3.903 4.320 -1.160 0.000 0.286 74 K C -2.326 174.262 176.600 -0.020 0.000 1.051 74 K CA -1.296 54.986 56.287 -0.009 0.000 0.974 74 K CB 0.850 33.353 32.500 0.006 0.000 0.968 74 K HN 0.159 nan 8.250 nan 0.000 0.475 75 P HA -0.058 nan 4.420 nan 0.000 0.262 75 P C -1.136 176.172 177.300 0.014 0.000 1.182 75 P CA 0.569 63.668 63.100 -0.001 0.000 0.761 75 P CB 0.332 32.033 31.700 0.002 0.000 0.795 76 D N -0.084 120.336 120.400 0.033 0.000 2.837 76 D HA -0.188 3.755 4.640 -1.160 0.000 0.230 76 D C 0.003 176.326 176.300 0.037 0.000 1.152 76 D CA 1.047 55.074 54.000 0.044 0.000 0.736 76 D CB -1.616 39.205 40.800 0.034 0.000 1.084 76 D HN 0.439 nan 8.370 nan 0.000 0.429 77 D N 0.183 120.601 120.400 0.031 0.000 2.389 77 D HA 0.040 3.984 4.640 -1.160 0.000 0.263 77 D C 1.259 177.582 176.300 0.038 0.000 1.255 77 D CA 0.764 54.781 54.000 0.028 0.000 0.914 77 D CB 0.661 41.472 40.800 0.019 0.000 1.116 77 D HN 0.199 nan 8.370 nan 0.000 0.502 78 S N 3.892 119.611 115.700 0.033 0.000 2.474 78 S HA -0.112 3.662 4.470 -1.160 0.000 0.235 78 S C 1.580 176.200 174.600 0.033 0.000 0.997 78 S CA 0.448 58.667 58.200 0.032 0.000 0.949 78 S CB 0.072 63.288 63.200 0.028 0.000 0.766 78 S HN 0.501 nan 8.310 nan 0.000 0.517 79 R N 0.462 120.984 120.500 0.037 0.000 2.240 79 R HA 0.214 3.858 4.340 -1.160 0.000 0.203 79 R C -0.193 176.133 176.300 0.044 0.000 1.011 79 R CA 0.270 56.397 56.100 0.045 0.000 1.007 79 R CB -0.060 30.271 30.300 0.051 0.000 0.911 79 R HN 0.279 nan 8.270 nan 0.000 0.468 80 V N 2.253 122.189 119.914 0.037 0.000 2.387 80 V HA 0.036 3.459 4.120 -1.160 0.000 0.260 80 V C 1.426 177.511 176.094 -0.015 0.000 1.054 80 V CA 0.172 62.483 62.300 0.018 0.000 0.967 80 V CB 0.885 32.744 31.823 0.060 0.000 1.036 80 V HN 0.222 nan 8.190 nan 0.000 0.481 81 I N 3.696 124.203 120.570 -0.104 0.000 2.315 81 I HA 0.072 3.546 4.170 -1.160 0.000 0.248 81 I C 1.122 177.107 176.117 -0.220 0.000 1.117 81 I CA 1.345 62.534 61.300 -0.185 0.000 1.404 81 I CB 0.056 37.851 38.000 -0.341 0.000 1.071 81 I HN 0.724 nan 8.210 nan 0.000 0.419 82 A N -0.286 122.404 122.820 -0.217 0.000 2.597 82 A HA 0.679 4.303 4.320 -1.160 0.000 0.292 82 A C -1.383 176.213 177.584 0.019 0.000 1.057 82 A CA -0.501 51.460 52.037 -0.127 0.000 0.674 82 A CB 0.957 19.804 19.000 -0.256 0.000 1.278 82 A HN 0.448 nan 8.150 nan 0.000 0.416 83 H N -1.689 117.441 119.070 0.101 0.000 3.060 83 H HA 0.749 4.587 4.556 -1.198 0.000 0.330 83 H C -0.327 175.118 175.328 0.195 0.000 1.305 83 H CA -0.091 56.035 56.048 0.130 0.000 1.209 83 H CB 0.582 30.350 29.762 0.010 0.000 1.913 83 H HN 1.048 nan 8.280 nan 0.000 0.534 84 T N -0.878 113.913 114.554 0.395 0.000 2.880 84 T HA 0.553 4.207 4.350 -1.160 0.000 0.279 84 T C 0.012 174.935 174.700 0.371 0.000 0.990 84 T CA -1.147 61.123 62.100 0.284 0.000 0.938 84 T CB 1.166 70.195 68.868 0.268 0.000 1.206 84 T HN 0.658 nan 8.240 nan 0.000 0.573 85 K N -0.346 120.199 120.400 0.241 0.000 2.109 85 K HA 0.560 4.184 4.320 -1.160 0.000 0.243 85 K C -0.593 176.120 176.600 0.189 0.000 1.006 85 K CA -0.943 55.465 56.287 0.203 0.000 0.917 85 K CB 0.621 33.201 32.500 0.133 0.000 1.081 85 K HN 0.395 nan 8.250 nan 0.000 0.468 86 L N 2.777 124.088 121.223 0.146 0.000 2.367 86 L HA 0.324 3.967 4.340 -1.160 0.000 0.275 86 L C -0.589 176.368 176.870 0.145 0.000 1.129 86 L CA 0.232 55.168 54.840 0.161 0.000 0.839 86 L CB 0.161 42.289 42.059 0.115 0.000 1.133 86 L HN 0.519 nan 8.230 nan 0.000 0.453 87 I N 1.757 122.442 120.570 0.192 0.000 2.689 87 I HA 0.870 4.343 4.170 -1.160 0.000 0.299 87 I C 0.171 176.383 176.117 0.158 0.000 1.059 87 I CA -0.691 60.707 61.300 0.163 0.000 1.055 87 I CB 1.904 40.017 38.000 0.189 0.000 1.243 87 I HN 0.628 nan 8.210 nan 0.000 0.425 88 G N 2.347 111.157 108.800 0.017 0.000 2.531 88 G HA2 0.491 3.755 3.960 -1.160 0.000 0.313 88 G HA3 0.491 3.755 3.960 -1.160 0.000 0.313 88 G C -0.300 174.319 174.900 -0.469 0.000 1.238 88 G CA -0.557 44.439 45.100 -0.174 0.000 0.994 88 G HN 0.946 nan 8.290 nan 0.000 0.493 89 S N -1.222 113.966 115.700 -0.854 0.000 2.552 89 S HA 0.394 4.168 4.470 -1.160 0.000 0.289 89 S C 1.458 175.925 174.600 -0.220 0.000 1.304 89 S CA 0.695 58.459 58.200 -0.727 0.000 1.063 89 S CB 0.785 63.736 63.200 -0.414 0.000 0.848 89 S HN 2.475 nan 8.310 nan 0.000 0.499 90 G N 2.030 110.790 108.800 -0.067 0.000 2.268 90 G HA2 -0.238 3.026 3.960 -1.160 0.000 0.240 90 G HA3 -0.238 3.026 3.960 -1.160 0.000 0.240 90 G C -0.016 174.891 174.900 0.011 0.000 1.010 90 G CA 0.288 45.383 45.100 -0.009 0.000 0.618 90 G HN 0.806 nan 8.290 nan 0.000 0.516 91 E N 0.727 120.933 120.200 0.010 0.000 2.405 91 E HA 0.579 4.233 4.350 -1.160 0.000 0.253 91 E C 0.350 176.994 176.600 0.073 0.000 1.257 91 E CA 0.128 56.550 56.400 0.036 0.000 0.960 91 E CB 0.505 30.227 29.700 0.036 0.000 1.077 91 E HN 0.605 nan 8.360 nan 0.000 0.512 92 K N 0.578 121.014 120.400 0.061 0.000 2.578 92 K HA 0.540 4.163 4.320 -1.160 0.000 0.269 92 K C -1.896 174.730 176.600 0.043 0.000 0.941 92 K CA -0.837 55.484 56.287 0.056 0.000 0.847 92 K CB 1.980 34.497 32.500 0.028 0.000 1.397 92 K HN 0.383 nan 8.250 nan 0.000 0.422 93 D N 0.425 120.849 120.400 0.039 0.000 2.803 93 D HA 0.387 4.330 4.640 -1.160 0.000 0.218 93 D C -1.578 174.716 176.300 -0.010 0.000 1.245 93 D CA -0.147 53.869 54.000 0.028 0.000 0.821 93 D CB 2.525 43.366 40.800 0.068 0.000 1.626 93 D HN 0.555 nan 8.370 nan 0.000 0.487 94 S N 0.863 116.541 115.700 -0.037 0.000 2.566 94 S HA 0.794 4.568 4.470 -1.160 0.000 0.298 94 S C -1.362 173.195 174.600 -0.072 0.000 1.083 94 S CA -0.778 57.368 58.200 -0.089 0.000 0.978 94 S CB 1.968 65.098 63.200 -0.117 0.000 1.073 94 S HN 0.421 nan 8.310 nan 0.000 0.491 95 V N 2.147 122.001 119.914 -0.100 0.000 2.733 95 V HA 0.706 4.130 4.120 -1.160 0.000 0.306 95 V C -1.162 174.901 176.094 -0.052 0.000 1.084 95 V CA -0.087 62.191 62.300 -0.037 0.000 0.905 95 V CB 2.164 34.019 31.823 0.054 0.000 1.010 95 V HN 0.939 nan 8.190 nan 0.000 0.424 96 T N 7.644 122.181 114.554 -0.029 0.000 2.841 96 T HA 0.787 4.441 4.350 -1.160 0.000 0.283 96 T C -0.891 173.845 174.700 0.060 0.000 1.000 96 T CA -0.151 61.890 62.100 -0.098 0.000 0.977 96 T CB 1.148 69.934 68.868 -0.137 0.000 0.979 96 T HN 0.738 nan 8.240 nan 0.000 0.446 97 F N -0.483 119.472 119.950 0.008 0.000 2.629 97 F HA 0.673 4.505 4.527 -1.157 0.000 0.316 97 F C -0.599 175.223 175.800 0.036 0.000 1.081 97 F CA -1.477 56.538 58.000 0.024 0.000 0.954 97 F CB 0.938 39.966 39.000 0.047 0.000 1.337 97 F HN 0.282 nan 8.300 nan 0.000 0.474 98 D N 1.516 122.061 120.400 0.243 0.000 2.339 98 D HA 0.123 4.067 4.640 -1.160 0.000 0.256 98 D C 1.198 177.625 176.300 0.213 0.000 1.214 98 D CA 0.156 54.236 54.000 0.134 0.000 0.877 98 D CB 1.857 42.719 40.800 0.102 0.000 1.111 98 D HN 0.493 nan 8.370 nan 0.000 0.478 99 V N 3.518 123.491 119.914 0.097 0.000 2.660 99 V HA -0.221 3.202 4.120 -1.160 0.000 0.257 99 V C 2.197 178.358 176.094 0.111 0.000 1.088 99 V CA 1.519 63.887 62.300 0.112 0.000 1.106 99 V CB -0.341 31.495 31.823 0.022 0.000 0.686 99 V HN 0.505 nan 8.190 nan 0.000 0.481 100 S N -0.800 114.953 115.700 0.088 0.000 2.603 100 S HA -0.024 3.749 4.470 -1.160 0.000 0.229 100 S C 1.757 176.401 174.600 0.073 0.000 0.972 100 S CA 0.400 58.642 58.200 0.070 0.000 0.935 100 S CB -0.153 63.078 63.200 0.053 0.000 0.769 100 S HN 0.517 nan 8.310 nan 0.000 0.536 101 K N 0.851 121.305 120.400 0.089 0.000 2.418 101 K HA 0.205 3.829 4.320 -1.160 0.000 0.195 101 K C 0.355 176.951 176.600 -0.007 0.000 1.035 101 K CA 0.269 56.583 56.287 0.045 0.000 1.003 101 K CB -0.030 32.495 32.500 0.043 0.000 0.793 101 K HN 0.382 nan 8.250 nan 0.000 0.494 102 L N 0.799 122.031 121.223 0.015 0.000 2.334 102 L HA 0.357 4.000 4.340 -1.160 0.000 0.275 102 L C 0.057 177.030 176.870 0.171 0.000 1.036 102 L CA -0.700 54.140 54.840 0.000 0.000 0.807 102 L CB 1.444 43.476 42.059 -0.044 0.000 1.231 102 L HN -0.206 nan 8.230 nan 0.000 0.438 103 K N 1.223 121.827 120.400 0.341 0.000 2.259 103 K HA 0.359 3.983 4.320 -1.160 0.000 0.252 103 K C -0.853 175.855 176.600 0.179 0.000 0.936 103 K CA -0.689 55.722 56.287 0.208 0.000 0.810 103 K CB 1.590 34.188 32.500 0.164 0.000 1.143 103 K HN 0.491 nan 8.250 nan 0.000 0.427 104 E N 0.643 120.903 120.200 0.100 0.000 2.360 104 E HA 0.151 3.805 4.350 -1.160 0.000 0.269 104 E C 0.661 177.278 176.600 0.028 0.000 1.022 104 E CA 0.530 56.970 56.400 0.066 0.000 0.887 104 E CB 0.753 30.480 29.700 0.045 0.000 0.990 104 E HN 0.888 nan 8.360 nan 0.000 0.426 105 G N 2.771 111.576 108.800 0.009 0.000 2.253 105 G HA2 -0.354 2.909 3.960 -1.160 0.000 0.251 105 G HA3 -0.354 2.909 3.960 -1.160 0.000 0.251 105 G C 0.293 175.144 174.900 -0.081 0.000 0.998 105 G CA 0.438 45.523 45.100 -0.025 0.000 0.621 105 G HN 0.575 nan 8.290 nan 0.000 0.524 106 E N 0.749 120.864 120.200 -0.142 0.000 2.349 106 E HA 0.534 4.188 4.350 -1.160 0.000 0.265 106 E C 0.266 176.572 176.600 -0.489 0.000 1.064 106 E CA -0.471 55.738 56.400 -0.319 0.000 0.886 106 E CB 0.350 29.803 29.700 -0.413 0.000 1.036 106 E HN 0.363 nan 8.360 nan 0.000 0.413 107 Q N 2.604 122.133 119.800 -0.453 0.000 2.322 107 Q HA 0.197 3.840 4.340 -1.160 0.000 0.256 107 Q C -1.336 174.412 176.000 -0.421 0.000 0.960 107 Q CA -0.310 55.291 55.803 -0.336 0.000 0.934 107 Q CB 0.822 29.464 28.738 -0.161 0.000 1.200 107 Q HN 0.450 nan 8.270 nan 0.000 0.435 108 Y N 1.363 121.686 120.300 0.038 0.000 2.446 108 Y HA 0.471 4.324 4.550 -1.161 0.000 0.338 108 Y C 0.182 176.126 175.900 0.074 0.000 1.055 108 Y CA -0.878 57.251 58.100 0.048 0.000 1.101 108 Y CB 1.360 39.847 38.460 0.045 0.000 1.221 108 Y HN 0.408 nan 8.280 nan 0.000 0.460 109 M N 4.139 123.897 119.600 0.263 0.000 2.393 109 M HA 0.386 4.170 4.480 -1.160 0.000 0.316 109 M C -1.110 175.323 176.300 0.223 0.000 1.087 109 M CA -0.879 54.537 55.300 0.194 0.000 0.937 109 M CB 1.555 34.251 32.600 0.161 0.000 1.668 109 M HN 0.647 nan 8.290 nan 0.000 0.438 110 F N 2.094 122.069 119.950 0.042 0.000 2.492 110 F HA 0.963 4.693 4.527 -1.327 0.000 0.327 110 F C -1.160 174.573 175.800 -0.111 0.000 1.079 110 F CA -1.150 56.592 58.000 -0.430 0.000 0.967 110 F CB 1.145 39.815 39.000 -0.550 0.000 1.169 110 F HN 0.524 nan 8.300 nan 0.000 0.472 111 F N 0.355 120.206 119.950 -0.165 0.000 2.817 111 F HA 0.561 4.577 4.527 -0.853 0.000 0.317 111 F C -1.620 174.271 175.800 0.150 0.000 1.168 111 F CA -1.985 56.026 58.000 0.018 0.000 0.911 111 F CB 0.526 39.469 39.000 -0.095 0.000 1.337 111 F HN 0.831 nan 8.300 nan 0.000 0.464 112 C N 1.997 121.521 119.300 0.374 0.000 2.303 112 C HA 0.539 4.302 4.460 -1.160 0.000 0.326 112 C C 1.627 176.727 174.990 0.183 0.000 1.285 112 C CA 0.615 59.773 59.018 0.235 0.000 1.675 112 C CB 0.293 28.077 27.740 0.073 0.000 2.289 112 C HN 1.055 nan 8.230 nan 0.000 0.512 113 T N 2.675 117.330 114.554 0.168 0.000 2.821 113 T HA -0.020 3.634 4.350 -1.160 0.000 0.267 113 T C -0.734 173.886 174.700 -0.134 0.000 1.046 113 T CA 1.631 63.790 62.100 0.098 0.000 1.139 113 T CB -1.141 67.802 68.868 0.125 0.000 0.871 113 T HN 0.732 nan 8.240 nan 0.000 0.454 114 P HA 0.076 nan 4.420 nan 0.000 0.245 114 P C -0.423 176.475 177.300 -0.672 0.000 1.206 114 P CA 0.830 63.564 63.100 -0.610 0.000 0.781 114 P CB -0.265 30.945 31.700 -0.816 0.000 0.994 115 H N 0.058 118.977 119.070 -0.252 0.000 2.514 115 H HA 0.199 4.052 4.556 -1.172 0.000 0.226 115 H C -1.814 173.103 175.328 -0.684 0.000 1.421 115 H CA -1.585 54.097 56.048 -0.610 0.000 1.394 115 H CB 0.788 30.125 29.762 -0.708 0.000 1.701 115 H HN 0.023 nan 8.280 nan 0.000 0.515 116 P HA -0.206 nan 4.420 nan 0.000 0.226 116 P C 0.959 178.193 177.300 -0.111 0.000 1.146 116 P CA 0.942 63.959 63.100 -0.138 0.000 0.773 116 P CB -0.207 31.428 31.700 -0.109 0.000 0.772 117 F N -2.424 117.537 119.950 0.018 0.000 2.710 117 F HA 0.264 4.113 4.527 -1.129 0.000 0.298 117 F C 1.228 177.028 175.800 0.000 0.000 1.137 117 F CA -0.375 57.622 58.000 -0.005 0.000 1.444 117 F CB -1.359 37.634 39.000 -0.011 0.000 1.111 117 F HN -0.293 nan 8.300 nan 0.000 0.580 118 M N 3.713 123.105 119.600 -0.345 0.000 2.319 118 M HA 0.263 4.047 4.480 -1.160 0.000 0.343 118 M C -0.451 175.912 176.300 0.105 0.000 1.364 118 M CA 0.208 55.381 55.300 -0.211 0.000 1.292 118 M CB 0.325 32.495 32.600 -0.717 0.000 1.432 118 M HN 0.273 nan 8.290 nan 0.000 0.448 119 K N 1.486 121.957 120.400 0.117 0.000 2.533 119 K HA 0.979 4.603 4.320 -1.160 0.000 0.284 119 K C -0.784 175.531 176.600 -0.476 0.000 1.025 119 K CA -1.141 55.070 56.287 -0.127 0.000 0.900 119 K CB 2.121 34.572 32.500 -0.082 0.000 1.519 119 K HN 0.522 nan 8.250 nan 0.000 0.432 120 G N -0.097 108.057 108.800 -1.077 0.000 2.488 120 G HA2 0.452 3.716 3.960 -1.160 0.000 0.301 120 G HA3 0.452 3.716 3.960 -1.160 0.000 0.301 120 G C -1.364 173.231 174.900 -0.508 0.000 1.339 120 G CA -0.440 44.143 45.100 -0.861 0.000 0.803 120 G HN 0.825 nan 8.290 nan 0.000 0.482 121 T N -1.465 113.123 114.554 0.056 0.000 2.943 121 T HA 0.727 4.381 4.350 -1.160 0.000 0.284 121 T C -0.624 174.339 174.700 0.438 0.000 1.015 121 T CA -0.815 61.407 62.100 0.203 0.000 1.042 121 T CB 1.886 70.835 68.868 0.135 0.000 1.055 121 T HN 0.910 nan 8.240 nan 0.000 0.500 122 L N 2.057 123.502 121.223 0.370 0.000 2.376 122 L HA 0.647 4.291 4.340 -1.160 0.000 0.275 122 L C -1.049 175.982 176.870 0.268 0.000 0.987 122 L CA -0.177 54.864 54.840 0.335 0.000 0.828 122 L CB 1.433 43.704 42.059 0.353 0.000 1.249 122 L HN 1.057 nan 8.230 nan 0.000 0.409 123 T N 5.327 119.979 114.554 0.164 0.000 2.912 123 T HA 0.552 4.206 4.350 -1.160 0.000 0.299 123 T C 0.143 174.880 174.700 0.062 0.000 1.052 123 T CA -0.484 61.695 62.100 0.132 0.000 0.996 123 T CB 2.239 71.160 68.868 0.088 0.000 1.070 123 T HN 0.460 nan 8.240 nan 0.000 0.465 124 L N 0.000 121.270 121.223 0.079 0.000 2.949 124 L HA 0.000 3.644 4.340 -1.160 0.000 0.249 124 L CA 0.000 54.857 54.840 0.029 0.000 0.813 124 L CB 0.000 42.097 42.059 0.064 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502