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 2z2e_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIFSKcELAR KLKSMGMDGF HGYSLANWVc MAEYESNFNT QAFQGRQSQG DATA SEQUENCE SSDYGIFQLN SKWWcKSQSH SSANAcNIMc SKFLDDNIDD DIAcAKRVVK DATA SEQUENCE DPQGMSAWVA WVKHcKGKDL SKYLAScNL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.617 176.600 0.028 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 2 I N 4.978 125.556 120.570 0.012 0.000 2.312 2 I HA 0.327 3.504 4.170 -1.655 0.000 0.290 2 I C -0.225 175.927 176.117 0.058 0.000 1.008 2 I CA -0.471 60.888 61.300 0.099 0.000 1.226 2 I CB 0.494 38.554 38.000 0.101 0.000 1.371 2 I HN 0.337 nan 8.210 nan 0.000 0.468 3 F N 3.685 123.651 119.950 0.027 0.000 2.370 3 F HA 0.402 3.941 4.527 -1.646 0.000 0.324 3 F C 1.151 176.910 175.800 -0.069 0.000 1.116 3 F CA -0.116 57.842 58.000 -0.070 0.000 1.123 3 F CB 1.218 40.098 39.000 -0.200 0.000 1.238 3 F HN 0.497 nan 8.300 nan 0.000 0.536 4 S N 1.333 117.072 115.700 0.064 0.000 2.669 4 S HA 0.246 3.722 4.470 -1.655 0.000 0.270 4 S C 1.139 175.594 174.600 -0.242 0.000 1.225 4 S CA -0.547 57.658 58.200 0.008 0.000 0.991 4 S CB 1.334 64.537 63.200 0.005 0.000 0.987 4 S HN 0.761 nan 8.310 nan 0.000 0.552 5 K N 0.119 120.430 120.400 -0.148 0.000 2.032 5 K HA -0.114 3.213 4.320 -1.655 0.000 0.209 5 K C 1.966 178.450 176.600 -0.193 0.000 1.048 5 K CA 2.131 58.284 56.287 -0.223 0.000 0.927 5 K CB -0.912 31.610 32.500 0.036 0.000 0.712 5 K HN 0.726 nan 8.250 nan 0.000 0.441 6 c N 1.082 119.620 118.600 -0.104 0.000 2.457 6 c HA 0.013 3.590 4.570 -1.655 0.000 0.278 6 c C 2.563 176.629 174.090 -0.039 0.000 1.309 6 c CA 0.583 56.875 56.329 -0.061 0.000 1.735 6 c CB -0.737 41.749 42.510 -0.041 0.000 1.992 6 c HN 0.679 nan 8.230 nan 0.000 0.493 7 E N 0.956 121.142 120.200 -0.024 0.000 2.033 7 E HA -0.278 3.079 4.350 -1.655 0.000 0.199 7 E C 2.056 178.712 176.600 0.094 0.000 1.011 7 E CA 1.466 57.896 56.400 0.051 0.000 0.815 7 E CB -0.260 29.491 29.700 0.084 0.000 0.755 7 E HN 0.485 nan 8.360 nan 0.000 0.451 8 L N 0.871 122.100 121.223 0.009 0.000 2.042 8 L HA -0.137 3.210 4.340 -1.655 0.000 0.210 8 L C 2.277 179.056 176.870 -0.152 0.000 1.076 8 L CA 2.288 56.987 54.840 -0.234 0.000 0.749 8 L CB -0.709 41.005 42.059 -0.574 0.000 0.893 8 L HN 0.214 nan 8.230 nan 0.000 0.432 9 A N -0.568 122.195 122.820 -0.096 0.000 1.933 9 A HA -0.219 3.107 4.320 -1.655 0.000 0.218 9 A C 2.441 180.014 177.584 -0.017 0.000 1.175 9 A CA 1.841 53.862 52.037 -0.027 0.000 0.628 9 A CB -0.517 18.481 19.000 -0.003 0.000 0.814 9 A HN 0.515 nan 8.150 nan 0.000 0.444 10 R N -0.797 119.694 120.500 -0.014 0.000 2.066 10 R HA -0.111 3.236 4.340 -1.655 0.000 0.232 10 R C 2.322 178.617 176.300 -0.009 0.000 1.131 10 R CA 1.470 57.568 56.100 -0.002 0.000 0.955 10 R CB -0.242 30.062 30.300 0.007 0.000 0.851 10 R HN 0.403 nan 8.270 nan 0.000 0.432 11 K N 1.505 121.900 120.400 -0.007 0.000 2.034 11 K HA -0.157 3.170 4.320 -1.655 0.000 0.214 11 K C 1.815 178.374 176.600 -0.068 0.000 1.051 11 K CA 1.711 57.987 56.287 -0.018 0.000 0.931 11 K CB -0.561 31.938 32.500 -0.003 0.000 0.715 11 K HN 0.156 nan 8.250 nan 0.000 0.446 12 L N 0.136 121.300 121.223 -0.099 0.000 2.109 12 L HA -0.052 3.295 4.340 -1.655 0.000 0.207 12 L C 2.633 179.437 176.870 -0.110 0.000 1.086 12 L CA 1.358 56.114 54.840 -0.140 0.000 0.760 12 L CB -0.541 41.411 42.059 -0.178 0.000 0.910 12 L HN 0.228 nan 8.230 nan 0.000 0.437 13 K N 0.788 121.158 120.400 -0.050 0.000 2.063 13 K HA -0.228 3.098 4.320 -1.655 0.000 0.208 13 K C 2.448 179.030 176.600 -0.030 0.000 1.048 13 K CA 1.838 58.113 56.287 -0.020 0.000 0.928 13 K CB -0.094 32.408 32.500 0.003 0.000 0.713 13 K HN 0.316 nan 8.250 nan 0.000 0.442 14 S N 0.123 115.802 115.700 -0.035 0.000 2.383 14 S HA -0.130 3.347 4.470 -1.655 0.000 0.229 14 S C 1.570 176.144 174.600 -0.044 0.000 1.030 14 S CA 1.103 59.285 58.200 -0.030 0.000 1.002 14 S CB -0.124 63.063 63.200 -0.021 0.000 0.829 14 S HN 0.269 nan 8.310 nan 0.000 0.467 15 M N 1.169 120.723 119.600 -0.078 0.000 2.551 15 M HA 0.323 3.810 4.480 -1.655 0.000 0.252 15 M C 1.387 177.602 176.300 -0.141 0.000 1.219 15 M CA 0.464 55.700 55.300 -0.108 0.000 0.978 15 M CB -0.877 31.640 32.600 -0.139 0.000 1.533 15 M HN 0.630 nan 8.290 nan 0.000 0.474 16 G N 0.973 109.720 108.800 -0.088 0.000 2.198 16 G HA2 -0.258 2.709 3.960 -1.655 0.000 0.260 16 G HA3 -0.258 2.709 3.960 -1.655 0.000 0.260 16 G C 0.807 175.673 174.900 -0.056 0.000 1.025 16 G CA 0.299 45.371 45.100 -0.047 0.000 0.769 16 G HN 0.390 nan 8.290 nan 0.000 0.507 17 M N -0.006 119.503 119.600 -0.151 0.000 2.447 17 M HA 0.116 3.603 4.480 -1.655 0.000 0.264 17 M C 0.931 177.289 176.300 0.096 0.000 1.095 17 M CA 0.274 55.446 55.300 -0.213 0.000 1.125 17 M CB -0.580 31.635 32.600 -0.642 0.000 1.389 17 M HN 0.231 nan 8.290 nan 0.000 0.459 18 D N 1.485 121.951 120.400 0.110 0.000 2.356 18 D HA 0.273 3.920 4.640 -1.655 0.000 0.272 18 D C 1.205 177.631 176.300 0.210 0.000 1.337 18 D CA 1.326 55.434 54.000 0.180 0.000 0.970 18 D CB -0.085 40.785 40.800 0.117 0.000 1.092 18 D HN 0.593 nan 8.370 nan 0.000 0.516 19 G N 3.798 112.768 108.800 0.284 0.000 2.175 19 G HA2 -0.294 2.673 3.960 -1.655 0.000 0.244 19 G HA3 -0.294 2.673 3.960 -1.655 0.000 0.244 19 G C 0.423 175.470 174.900 0.244 0.000 0.982 19 G CA -0.171 45.060 45.100 0.217 0.000 0.641 19 G HN 0.529 nan 8.290 nan 0.000 0.527 20 F N 2.442 122.557 119.950 0.275 0.000 2.495 20 F HA 0.416 3.936 4.527 -1.679 0.000 0.370 20 F C 1.342 177.424 175.800 0.469 0.000 1.117 20 F CA 0.939 59.123 58.000 0.307 0.000 1.060 20 F CB -0.386 38.742 39.000 0.214 0.000 1.065 20 F HN 0.423 nan 8.300 nan 0.000 0.571 21 H N 3.273 122.072 119.070 -0.452 0.000 2.886 21 H HA -0.139 3.441 4.556 -1.627 0.000 0.294 21 H C 1.219 176.459 175.328 -0.147 0.000 1.246 21 H CA 0.812 56.691 56.048 -0.281 0.000 1.142 21 H CB -1.162 28.443 29.762 -0.261 0.000 1.358 21 H HN 1.090 nan 8.280 nan 0.000 0.406 22 G N -1.702 107.027 108.800 -0.119 0.000 2.176 22 G HA2 -0.337 2.630 3.960 -1.655 0.000 0.253 22 G HA3 -0.337 2.630 3.960 -1.655 0.000 0.253 22 G C -0.106 174.641 174.900 -0.254 0.000 0.979 22 G CA 0.233 45.196 45.100 -0.229 0.000 0.641 22 G HN 0.540 nan 8.290 nan 0.000 0.530 23 Y N 2.215 122.536 120.300 0.035 0.000 2.353 23 Y HA 0.553 4.123 4.550 -1.633 0.000 0.340 23 Y C 1.171 177.146 175.900 0.125 0.000 0.972 23 Y CA -0.427 57.648 58.100 -0.042 0.000 1.157 23 Y CB 1.271 39.477 38.460 -0.423 0.000 1.157 23 Y HN 0.366 nan 8.280 nan 0.000 0.495 24 S N 2.446 118.273 115.700 0.212 0.000 2.559 24 S HA -0.078 3.399 4.470 -1.655 0.000 0.282 24 S C 1.142 175.926 174.600 0.307 0.000 1.336 24 S CA -0.686 57.643 58.200 0.215 0.000 1.037 24 S CB 0.686 63.974 63.200 0.148 0.000 0.853 24 S HN 0.761 nan 8.310 nan 0.000 0.523 25 L N 2.692 124.090 121.223 0.290 0.000 2.043 25 L HA -0.083 3.264 4.340 -1.655 0.000 0.212 25 L C 2.730 179.771 176.870 0.285 0.000 1.075 25 L CA 2.353 57.371 54.840 0.296 0.000 0.752 25 L CB -1.903 40.266 42.059 0.184 0.000 0.891 25 L HN 0.997 nan 8.230 nan 0.000 0.432 26 A N -0.640 122.328 122.820 0.245 0.000 1.903 26 A HA -0.304 3.023 4.320 -1.655 0.000 0.219 26 A C 2.208 179.872 177.584 0.133 0.000 1.191 26 A CA 2.173 54.369 52.037 0.265 0.000 0.638 26 A CB -0.842 18.288 19.000 0.217 0.000 0.823 26 A HN 0.640 nan 8.150 nan 0.000 0.451 27 N N -1.137 117.623 118.700 0.100 0.000 2.043 27 N HA -0.213 3.534 4.740 -1.655 0.000 0.193 27 N C 1.737 177.188 175.510 -0.099 0.000 1.037 27 N CA 1.832 54.900 53.050 0.030 0.000 0.851 27 N CB -0.419 38.064 38.487 -0.005 0.000 1.027 27 N HN 0.771 nan 8.380 nan 0.000 0.422 28 W N 1.274 122.503 121.300 -0.118 0.000 2.335 28 W HA -0.141 3.479 4.660 -1.733 0.000 0.311 28 W C 2.425 178.871 176.519 -0.121 0.000 1.213 28 W CA 0.389 57.573 57.345 -0.268 0.000 1.274 28 W CB -0.658 28.663 29.460 -0.233 0.000 1.148 28 W HN -0.147 nan 8.180 nan 0.000 0.498 29 V N -0.552 119.535 119.914 0.288 0.000 2.343 29 V HA -0.360 2.767 4.120 -1.655 0.000 0.247 29 V C 2.129 178.491 176.094 0.447 0.000 1.051 29 V CA 1.681 64.204 62.300 0.370 0.000 1.036 29 V CB -1.403 30.660 31.823 0.401 0.000 0.654 29 V HN 0.439 nan 8.190 nan 0.000 0.451 30 c N 0.034 118.766 118.600 0.220 0.000 2.432 30 c HA -0.195 3.382 4.570 -1.655 0.000 0.277 30 c C 2.832 177.069 174.090 0.245 0.000 1.249 30 c CA 1.711 58.096 56.329 0.094 0.000 1.725 30 c CB -0.742 41.628 42.510 -0.234 0.000 2.028 30 c HN 0.612 nan 8.230 nan 0.000 0.477 31 M N 1.587 121.294 119.600 0.178 0.000 2.065 31 M HA -0.113 3.374 4.480 -1.655 0.000 0.259 31 M C 2.380 178.718 176.300 0.062 0.000 1.071 31 M CA 2.755 58.098 55.300 0.071 0.000 1.109 31 M CB -1.446 30.921 32.600 -0.388 0.000 1.313 31 M HN 0.437 nan 8.290 nan 0.000 0.408 32 A N 0.219 123.114 122.820 0.125 0.000 1.892 32 A HA -0.272 3.055 4.320 -1.655 0.000 0.218 32 A C 2.099 179.688 177.584 0.008 0.000 1.188 32 A CA 2.320 54.507 52.037 0.249 0.000 0.631 32 A CB -1.125 18.178 19.000 0.505 0.000 0.822 32 A HN 0.772 nan 8.150 nan 0.000 0.447 33 E N -1.339 118.753 120.200 -0.181 0.000 2.031 33 E HA -0.230 3.127 4.350 -1.655 0.000 0.193 33 E C 1.829 178.065 176.600 -0.606 0.000 0.994 33 E CA 1.631 57.531 56.400 -0.834 0.000 0.800 33 E CB -0.277 28.985 29.700 -0.730 0.000 0.752 33 E HN 0.762 nan 8.360 nan 0.000 0.447 34 Y N 0.576 120.768 120.300 -0.180 0.000 2.439 34 Y HA -0.061 3.493 4.550 -1.660 0.000 0.292 34 Y C 2.339 178.217 175.900 -0.037 0.000 1.130 34 Y CA 0.808 58.815 58.100 -0.155 0.000 1.254 34 Y CB 0.179 38.529 38.460 -0.184 0.000 1.000 34 Y HN 0.068 nan 8.280 nan 0.000 0.554 35 E N -0.672 119.590 120.200 0.104 0.000 2.140 35 E HA -0.046 3.311 4.350 -1.655 0.000 0.191 35 E C 1.667 178.310 176.600 0.073 0.000 0.973 35 E CA 1.384 57.862 56.400 0.130 0.000 0.829 35 E CB 0.029 29.836 29.700 0.178 0.000 0.781 35 E HN 0.471 nan 8.360 nan 0.000 0.466 36 S N -0.682 115.025 115.700 0.011 0.000 2.817 36 S HA 0.053 3.530 4.470 -1.655 0.000 0.262 36 S C 0.570 175.132 174.600 -0.063 0.000 1.051 36 S CA 0.054 58.257 58.200 0.005 0.000 1.185 36 S CB -0.022 63.208 63.200 0.050 0.000 1.152 36 S HN 0.235 nan 8.310 nan 0.000 0.653 37 N N 1.419 119.991 118.700 -0.214 0.000 2.725 37 N HA -0.245 3.502 4.740 -1.655 0.000 0.249 37 N C -0.357 175.040 175.510 -0.189 0.000 1.103 37 N CA 0.988 53.844 53.050 -0.323 0.000 0.707 37 N CB -1.736 36.638 38.487 -0.188 0.000 1.043 37 N HN 0.735 nan 8.380 nan 0.000 0.553 38 F N -2.733 117.221 119.950 0.007 0.000 2.988 38 F HA -0.265 3.265 4.527 -1.661 0.000 0.287 38 F C 0.541 176.397 175.800 0.093 0.000 0.781 38 F CA 0.565 58.592 58.000 0.045 0.000 1.221 38 F CB -2.035 37.018 39.000 0.089 0.000 1.392 38 F HN 0.311 nan 8.300 nan 0.000 0.425 39 N N 1.084 119.890 118.700 0.178 0.000 2.408 39 N HA 0.178 3.925 4.740 -1.655 0.000 0.257 39 N C 1.248 176.834 175.510 0.127 0.000 1.064 39 N CA 0.445 53.581 53.050 0.143 0.000 0.952 39 N CB 0.924 39.465 38.487 0.090 0.000 1.093 39 N HN 0.247 nan 8.380 nan 0.000 0.490 40 T N 0.895 115.539 114.554 0.151 0.000 2.881 40 T HA -0.166 3.191 4.350 -1.655 0.000 0.270 40 T C 1.355 176.131 174.700 0.127 0.000 1.068 40 T CA 1.152 63.326 62.100 0.123 0.000 1.131 40 T CB -0.011 68.948 68.868 0.150 0.000 0.871 40 T HN 0.492 nan 8.240 nan 0.000 0.479 41 Q N 0.900 120.772 119.800 0.121 0.000 2.403 41 Q HA 0.548 3.895 4.340 -1.655 0.000 0.203 41 Q C 0.921 177.008 176.000 0.146 0.000 0.932 41 Q CA 0.147 56.029 55.803 0.130 0.000 0.945 41 Q CB -0.045 28.750 28.738 0.094 0.000 1.045 41 Q HN 0.746 nan 8.270 nan 0.000 0.511 42 A N 0.774 123.670 122.820 0.126 0.000 2.565 42 A HA 0.228 3.555 4.320 -1.655 0.000 0.237 42 A C -0.565 177.118 177.584 0.166 0.000 1.053 42 A CA 0.472 52.582 52.037 0.122 0.000 0.755 42 A CB -0.180 18.871 19.000 0.084 0.000 0.980 42 A HN 0.394 nan 8.150 nan 0.000 0.506 43 F N 1.220 121.160 119.950 -0.016 0.000 2.608 43 F HA 0.562 4.102 4.527 -1.645 0.000 0.309 43 F C -0.628 175.126 175.800 -0.078 0.000 1.103 43 F CA -0.669 57.276 58.000 -0.092 0.000 0.954 43 F CB 2.007 40.940 39.000 -0.112 0.000 1.267 43 F HN 0.552 nan 8.300 nan 0.000 0.444 44 Q N 3.915 123.435 119.800 -0.465 0.000 2.350 44 Q HA 0.467 3.814 4.340 -1.655 0.000 0.255 44 Q C -0.948 174.831 176.000 -0.369 0.000 0.951 44 Q CA -0.484 55.187 55.803 -0.219 0.000 0.751 44 Q CB 1.883 30.552 28.738 -0.116 0.000 1.296 44 Q HN 0.906 nan 8.270 nan 0.000 0.453 45 G N 3.873 112.673 108.800 -0.000 0.000 2.351 45 G HA2 0.459 3.426 3.960 -1.655 0.000 0.287 45 G HA3 0.459 3.426 3.960 -1.655 0.000 0.287 45 G C -0.513 174.390 174.900 0.005 0.000 1.159 45 G CA -0.508 44.618 45.100 0.044 0.000 0.929 45 G HN 0.335 nan 8.290 nan 0.000 0.435 46 R N 1.569 122.052 120.500 -0.028 0.000 2.410 46 R HA 0.244 3.591 4.340 -1.655 0.000 0.288 46 R C 0.220 176.530 176.300 0.016 0.000 1.051 46 R CA -0.786 55.315 56.100 0.001 0.000 1.021 46 R CB 1.266 31.572 30.300 0.011 0.000 1.032 46 R HN 0.709 nan 8.270 nan 0.000 0.481 47 Q N 0.033 119.848 119.800 0.024 0.000 3.035 47 Q HA 0.368 3.715 4.340 -1.655 0.000 0.354 47 Q C -0.087 175.928 176.000 0.025 0.000 1.247 47 Q CA -0.253 55.564 55.803 0.024 0.000 1.068 47 Q CB 0.821 29.574 28.738 0.025 0.000 1.424 47 Q HN 0.429 nan 8.270 nan 0.000 0.486 48 S N 0.070 115.786 115.700 0.026 0.000 3.313 48 S HA 0.141 3.618 4.470 -1.655 0.000 0.247 48 S C 0.245 174.859 174.600 0.023 0.000 1.058 48 S CA 0.435 58.654 58.200 0.032 0.000 0.794 48 S CB 0.436 63.667 63.200 0.051 0.000 0.842 48 S HN 0.681 nan 8.310 nan 0.000 0.526 49 Q N -0.582 119.230 119.800 0.019 0.000 2.725 49 Q HA 0.385 3.732 4.340 -1.655 0.000 0.340 49 Q C -0.689 175.314 176.000 0.005 0.000 0.715 49 Q CA -0.707 55.104 55.803 0.013 0.000 0.951 49 Q CB 0.106 28.846 28.738 0.004 0.000 1.256 49 Q HN 0.208 nan 8.270 nan 0.000 0.495 50 G N 1.242 110.049 108.800 0.011 0.000 3.008 50 G HA2 0.376 3.343 3.960 -1.655 0.000 0.272 50 G HA3 0.376 3.343 3.960 -1.655 0.000 0.272 50 G C -0.332 174.568 174.900 -0.001 0.000 0.764 50 G CA 0.513 45.607 45.100 -0.010 0.000 2.029 50 G HN 0.628 nan 8.290 nan 0.000 0.587 51 S N -0.079 115.621 115.700 0.000 0.000 2.571 51 S HA 0.815 4.291 4.470 -1.655 0.000 0.284 51 S C -0.434 174.181 174.600 0.025 0.000 1.128 51 S CA -0.611 57.636 58.200 0.078 0.000 0.970 51 S CB 2.381 65.676 63.200 0.159 0.000 1.039 51 S HN 0.195 nan 8.310 nan 0.000 0.485 52 S N 1.783 117.495 115.700 0.019 0.000 2.667 52 S HA 0.666 4.143 4.470 -1.655 0.000 0.292 52 S C -1.784 172.684 174.600 -0.221 0.000 1.126 52 S CA -0.939 57.111 58.200 -0.250 0.000 0.881 52 S CB 1.434 64.362 63.200 -0.454 0.000 1.132 52 S HN 0.829 nan 8.310 nan 0.000 0.492 53 D N 0.911 120.994 120.400 -0.529 0.000 2.362 53 D HA 0.445 4.092 4.640 -1.655 0.000 0.247 53 D C -1.414 174.551 176.300 -0.560 0.000 1.050 53 D CA -0.075 53.762 54.000 -0.271 0.000 0.839 53 D CB 1.298 42.026 40.800 -0.120 0.000 1.283 53 D HN 0.360 nan 8.370 nan 0.000 0.477 54 Y N 0.327 120.619 120.300 -0.014 0.000 2.393 54 Y HA 0.484 4.035 4.550 -1.665 0.000 0.341 54 Y C 1.253 177.221 175.900 0.112 0.000 0.988 54 Y CA -0.325 57.844 58.100 0.116 0.000 1.078 54 Y CB 1.957 40.605 38.460 0.313 0.000 1.203 54 Y HN 0.659 nan 8.280 nan 0.000 0.453 55 G N 2.201 111.166 108.800 0.274 0.000 2.692 55 G HA2 -0.336 2.631 3.960 -1.655 0.000 0.248 55 G HA3 -0.336 2.631 3.960 -1.655 0.000 0.248 55 G C 0.876 175.805 174.900 0.048 0.000 1.340 55 G CA 0.146 45.342 45.100 0.159 0.000 0.896 55 G HN 0.916 nan 8.290 nan 0.000 0.570 56 I N -0.997 119.522 120.570 -0.085 0.000 2.423 56 I HA -0.092 3.085 4.170 -1.655 0.000 0.254 56 I C 1.885 177.965 176.117 -0.062 0.000 1.151 56 I CA 1.794 62.993 61.300 -0.168 0.000 1.421 56 I CB -0.159 37.590 38.000 -0.418 0.000 1.079 56 I HN 0.382 nan 8.210 nan 0.000 0.431 57 F N 0.731 120.686 119.950 0.008 0.000 2.727 57 F HA 0.211 3.749 4.527 -1.649 0.000 0.302 57 F C 0.973 176.933 175.800 0.267 0.000 1.097 57 F CA -0.631 57.402 58.000 0.055 0.000 1.330 57 F CB -0.721 38.285 39.000 0.011 0.000 1.084 57 F HN 0.044 nan 8.300 nan 0.000 0.578 58 Q N 1.224 121.190 119.800 0.277 0.000 2.423 58 Q HA -0.212 3.135 4.340 -1.655 0.000 0.332 58 Q C -0.279 175.835 176.000 0.190 0.000 1.355 58 Q CA 0.473 56.393 55.803 0.195 0.000 0.947 58 Q CB -1.782 27.063 28.738 0.179 0.000 1.189 58 Q HN 0.453 nan 8.270 nan 0.000 0.418 59 L N 1.046 122.372 121.223 0.171 0.000 2.565 59 L HA 0.108 3.455 4.340 -1.655 0.000 0.275 59 L C 1.325 178.405 176.870 0.349 0.000 1.137 59 L CA 0.053 54.976 54.840 0.139 0.000 0.915 59 L CB 0.004 41.960 42.059 -0.173 0.000 1.232 59 L HN 0.176 nan 8.230 nan 0.000 0.473 60 N N 1.583 120.490 118.700 0.344 0.000 2.458 60 N HA -0.064 3.683 4.740 -1.655 0.000 0.258 60 N C 1.113 176.954 175.510 0.551 0.000 1.219 60 N CA 0.210 53.533 53.050 0.454 0.000 0.902 60 N CB 1.164 39.907 38.487 0.427 0.000 1.076 60 N HN 0.706 nan 8.380 nan 0.000 0.455 61 S N 2.952 118.930 115.700 0.464 0.000 2.461 61 S HA -0.093 3.384 4.470 -1.655 0.000 0.228 61 S C 1.690 176.394 174.600 0.172 0.000 1.005 61 S CA 0.536 58.936 58.200 0.334 0.000 0.942 61 S CB 0.078 63.493 63.200 0.357 0.000 0.776 61 S HN 0.639 nan 8.310 nan 0.000 0.514 62 K N 0.395 120.873 120.400 0.130 0.000 2.103 62 K HA -0.043 3.284 4.320 -1.655 0.000 0.207 62 K C 1.569 177.749 176.600 -0.701 0.000 1.048 62 K CA 1.836 57.864 56.287 -0.431 0.000 0.930 62 K CB -0.151 31.736 32.500 -1.022 0.000 0.716 62 K HN 0.622 nan 8.250 nan 0.000 0.444 63 W N -1.883 119.274 121.300 -0.239 0.000 3.033 63 W HA 0.084 3.758 4.660 -1.643 0.000 0.250 63 W C 1.530 177.738 176.519 -0.518 0.000 1.105 63 W CA -0.077 56.911 57.345 -0.594 0.000 1.655 63 W CB -0.644 28.044 29.460 -1.286 0.000 1.001 63 W HN 0.091 nan 8.180 nan 0.000 0.653 64 W N 0.831 122.325 121.300 0.324 0.000 2.574 64 W HA 0.079 4.626 4.660 -0.188 0.000 0.282 64 W C 1.043 177.682 176.519 0.201 0.000 1.197 64 W CA 0.671 58.152 57.345 0.228 0.000 1.376 64 W CB -0.619 28.949 29.460 0.180 0.000 1.091 64 W HN -0.321 nan 8.180 nan 0.000 0.569 65 c N -1.072 117.744 118.600 0.360 0.000 3.154 65 c HA 0.643 4.219 4.570 -1.655 0.000 0.312 65 c C -0.309 173.837 174.090 0.094 0.000 1.349 65 c CA -1.841 54.609 56.329 0.202 0.000 1.518 65 c CB 1.232 43.851 42.510 0.182 0.000 1.934 65 c HN 0.101 nan 8.230 nan 0.000 0.462 66 K N 1.149 121.559 120.400 0.017 0.000 2.174 66 K HA 0.545 3.872 4.320 -1.655 0.000 0.275 66 K C 0.270 176.888 176.600 0.030 0.000 1.015 66 K CA 0.037 56.333 56.287 0.014 0.000 0.933 66 K CB 1.066 33.557 32.500 -0.015 0.000 1.025 66 K HN 0.839 nan 8.250 nan 0.000 0.463 67 S N 1.818 117.591 115.700 0.123 0.000 3.006 67 S HA 0.208 3.685 4.470 -1.655 0.000 0.225 67 S C 0.773 175.348 174.600 -0.042 0.000 1.097 67 S CA -0.505 57.842 58.200 0.244 0.000 1.260 67 S CB 0.607 64.378 63.200 0.952 0.000 1.085 67 S HN 0.692 nan 8.310 nan 0.000 0.568 68 Q N -0.024 119.427 119.800 -0.580 0.000 2.435 68 Q HA 0.272 3.619 4.340 -1.655 0.000 0.180 68 Q C 2.264 177.927 176.000 -0.562 0.000 0.699 68 Q CA 0.163 55.639 55.803 -0.546 0.000 0.805 68 Q CB -0.592 27.909 28.738 -0.395 0.000 1.157 68 Q HN 0.422 nan 8.270 nan 0.000 0.570 69 S N 1.406 116.645 115.700 -0.768 0.000 2.356 69 S HA -0.120 3.357 4.470 -1.655 0.000 0.223 69 S C 0.494 174.960 174.600 -0.224 0.000 1.032 69 S CA 1.061 59.100 58.200 -0.269 0.000 1.005 69 S CB -0.676 62.515 63.200 -0.015 0.000 0.867 69 S HN 0.461 nan 8.310 nan 0.000 0.449 70 H N 2.605 121.697 119.070 0.035 0.000 3.440 70 H HA 0.382 3.944 4.556 -1.657 0.000 0.232 70 H C 0.606 175.941 175.328 0.010 0.000 1.130 70 H CA -0.098 55.966 56.048 0.027 0.000 1.459 70 H CB -0.650 29.149 29.762 0.062 0.000 1.607 70 H HN 0.181 nan 8.280 nan 0.000 0.515 71 S N 2.815 118.521 115.700 0.011 0.000 2.589 71 S HA 0.369 3.846 4.470 -1.655 0.000 0.265 71 S C 0.171 174.762 174.600 -0.015 0.000 1.342 71 S CA -0.690 57.500 58.200 -0.017 0.000 1.005 71 S CB 1.318 64.496 63.200 -0.036 0.000 0.909 71 S HN 0.581 nan 8.310 nan 0.000 0.555 72 S N -0.092 115.589 115.700 -0.031 0.000 2.709 72 S HA 0.754 4.231 4.470 -1.655 0.000 0.302 72 S C 0.974 175.515 174.600 -0.098 0.000 1.127 72 S CA -0.432 57.729 58.200 -0.065 0.000 0.905 72 S CB 1.364 64.557 63.200 -0.011 0.000 1.151 72 S HN 1.031 nan 8.310 nan 0.000 0.510 73 A N 0.926 123.651 122.820 -0.158 0.000 2.119 73 A HA 0.148 3.475 4.320 -1.655 0.000 0.216 73 A C 0.870 178.411 177.584 -0.072 0.000 1.152 73 A CA 0.612 52.558 52.037 -0.151 0.000 0.708 73 A CB -0.831 18.023 19.000 -0.244 0.000 0.805 73 A HN 0.832 nan 8.150 nan 0.000 0.460 74 N N -1.362 117.321 118.700 -0.028 0.000 2.689 74 N HA -0.246 3.501 4.740 -1.655 0.000 0.263 74 N C 0.845 176.415 175.510 0.101 0.000 0.987 74 N CA 0.874 53.955 53.050 0.053 0.000 0.782 74 N CB -1.249 37.260 38.487 0.037 0.000 0.903 74 N HN 0.571 nan 8.380 nan 0.000 0.547 75 A N -0.513 122.387 122.820 0.133 0.000 1.917 75 A HA -0.219 3.108 4.320 -1.655 0.000 0.219 75 A C 2.421 180.176 177.584 0.285 0.000 1.182 75 A CA 1.729 53.896 52.037 0.217 0.000 0.633 75 A CB -0.654 18.504 19.000 0.263 0.000 0.819 75 A HN 0.697 nan 8.150 nan 0.000 0.448 76 c N -0.982 117.828 118.600 0.351 0.000 2.539 76 c HA 0.172 3.749 4.570 -1.655 0.000 0.268 76 c C 0.962 175.157 174.090 0.175 0.000 1.395 76 c CA 0.094 56.595 56.329 0.286 0.000 1.757 76 c CB -1.493 41.246 42.510 0.382 0.000 1.851 76 c HN 0.692 nan 8.230 nan 0.000 0.545 77 N N 0.735 119.514 118.700 0.133 0.000 2.708 77 N HA -0.178 3.569 4.740 -1.655 0.000 0.255 77 N C -0.751 174.775 175.510 0.027 0.000 1.046 77 N CA 0.902 53.992 53.050 0.067 0.000 0.715 77 N CB -0.911 37.611 38.487 0.059 0.000 0.895 77 N HN 0.653 nan 8.380 nan 0.000 0.545 78 I N -0.236 120.333 120.570 -0.002 0.000 3.004 78 I HA 0.310 3.487 4.170 -1.655 0.000 0.305 78 I C -0.652 175.367 176.117 -0.165 0.000 1.312 78 I CA -0.823 60.407 61.300 -0.117 0.000 0.992 78 I CB 1.450 39.311 38.000 -0.232 0.000 1.282 78 I HN -0.138 nan 8.210 nan 0.000 0.449 79 M N 4.330 123.801 119.600 -0.215 0.000 2.188 79 M HA 0.151 3.638 4.480 -1.655 0.000 0.354 79 M C 0.929 177.003 176.300 -0.376 0.000 1.342 79 M CA -0.020 55.156 55.300 -0.208 0.000 1.117 79 M CB 0.290 32.798 32.600 -0.153 0.000 1.670 79 M HN 0.783 nan 8.290 nan 0.000 0.466 80 c N 1.060 119.443 118.600 -0.361 0.000 2.398 80 c HA -0.157 3.420 4.570 -1.655 0.000 0.282 80 c C 2.804 176.554 174.090 -0.567 0.000 1.275 80 c CA 1.402 57.352 56.329 -0.631 0.000 1.797 80 c CB -1.211 40.673 42.510 -1.043 0.000 1.991 80 c HN 0.984 nan 8.230 nan 0.000 0.505 81 S N 0.365 115.907 115.700 -0.263 0.000 2.423 81 S HA -0.148 3.329 4.470 -1.655 0.000 0.231 81 S C 1.930 176.509 174.600 -0.035 0.000 1.014 81 S CA 1.210 59.394 58.200 -0.027 0.000 0.965 81 S CB -0.326 62.886 63.200 0.020 0.000 0.785 81 S HN 0.580 nan 8.310 nan 0.000 0.495 82 K N 0.028 120.303 120.400 -0.208 0.000 2.209 82 K HA -0.032 3.295 4.320 -1.655 0.000 0.204 82 K C 1.240 177.772 176.600 -0.114 0.000 1.048 82 K CA 0.970 57.122 56.287 -0.225 0.000 0.940 82 K CB -0.378 31.876 32.500 -0.410 0.000 0.729 82 K HN 0.529 nan 8.250 nan 0.000 0.451 83 F N 0.262 120.247 119.950 0.058 0.000 2.512 83 F HA 0.055 3.610 4.527 -1.621 0.000 0.296 83 F C 1.755 177.652 175.800 0.161 0.000 1.110 83 F CA 0.276 58.339 58.000 0.106 0.000 1.446 83 F CB -0.308 38.779 39.000 0.145 0.000 1.092 83 F HN -0.131 nan 8.300 nan 0.000 0.554 84 L N -0.037 121.398 121.223 0.354 0.000 2.660 84 L HA 0.056 3.403 4.340 -1.655 0.000 0.238 84 L C -0.329 176.649 176.870 0.179 0.000 1.161 84 L CA 0.206 55.223 54.840 0.296 0.000 0.937 84 L CB -0.682 41.588 42.059 0.353 0.000 1.122 84 L HN -0.069 nan 8.230 nan 0.000 0.435 85 D N -0.788 119.706 120.400 0.157 0.000 2.229 85 D HA 0.085 3.732 4.640 -1.655 0.000 0.249 85 D C 0.846 177.204 176.300 0.096 0.000 1.027 85 D CA -0.350 53.712 54.000 0.104 0.000 0.923 85 D CB 1.261 42.113 40.800 0.087 0.000 1.174 85 D HN -0.062 nan 8.370 nan 0.000 0.443 86 D N 0.017 120.458 120.400 0.068 0.000 2.310 86 D HA -0.125 3.521 4.640 -1.655 0.000 0.212 86 D C 0.155 176.498 176.300 0.073 0.000 0.965 86 D CA 0.751 54.786 54.000 0.058 0.000 0.879 86 D CB 0.161 40.973 40.800 0.020 0.000 0.921 86 D HN 0.218 nan 8.370 nan 0.000 0.510 87 N N 1.331 120.074 118.700 0.071 0.000 2.439 87 N HA 0.076 3.823 4.740 -1.655 0.000 0.249 87 N C 1.042 176.603 175.510 0.085 0.000 1.003 87 N CA -0.221 52.872 53.050 0.072 0.000 0.942 87 N CB 1.260 39.774 38.487 0.046 0.000 1.115 87 N HN 0.054 nan 8.380 nan 0.000 0.505 88 I N 0.701 121.325 120.570 0.090 0.000 3.444 88 I HA 0.047 3.224 4.170 -1.655 0.000 0.287 88 I C 0.719 176.840 176.117 0.008 0.000 1.302 88 I CA 0.399 61.710 61.300 0.018 0.000 1.368 88 I CB 0.097 38.032 38.000 -0.107 0.000 1.048 88 I HN 0.170 nan 8.210 nan 0.000 0.487 89 D N 2.835 123.254 120.400 0.032 0.000 2.092 89 D HA -0.225 3.422 4.640 -1.655 0.000 0.193 89 D C 1.641 177.969 176.300 0.047 0.000 0.994 89 D CA 2.221 56.233 54.000 0.020 0.000 0.828 89 D CB -0.385 40.423 40.800 0.013 0.000 0.963 89 D HN 0.680 nan 8.370 nan 0.000 0.450 90 D N 0.656 121.116 120.400 0.100 0.000 2.149 90 D HA -0.119 3.527 4.640 -1.655 0.000 0.201 90 D C 1.464 177.970 176.300 0.342 0.000 0.972 90 D CA 0.647 54.755 54.000 0.180 0.000 0.835 90 D CB -0.473 40.406 40.800 0.131 0.000 0.966 90 D HN 0.130 nan 8.370 nan 0.000 0.476 91 D N 0.573 121.180 120.400 0.345 0.000 2.126 91 D HA -0.182 3.465 4.640 -1.655 0.000 0.190 91 D C 2.183 178.562 176.300 0.132 0.000 1.001 91 D CA 1.132 55.207 54.000 0.124 0.000 0.841 91 D CB -0.156 40.615 40.800 -0.049 0.000 0.949 91 D HN 0.295 nan 8.370 nan 0.000 0.446 92 I N 1.409 122.039 120.570 0.099 0.000 2.142 92 I HA -0.261 2.916 4.170 -1.655 0.000 0.240 92 I C 2.682 178.715 176.117 -0.139 0.000 1.078 92 I CA 1.193 62.494 61.300 0.001 0.000 1.343 92 I CB -0.267 37.674 38.000 -0.098 0.000 1.046 92 I HN -0.080 nan 8.210 nan 0.000 0.405 93 A N -0.554 122.219 122.820 -0.078 0.000 1.978 93 A HA -0.307 3.020 4.320 -1.655 0.000 0.220 93 A C 2.489 180.057 177.584 -0.028 0.000 1.170 93 A CA 2.052 54.044 52.037 -0.075 0.000 0.636 93 A CB -1.318 17.675 19.000 -0.011 0.000 0.810 93 A HN 0.669 nan 8.150 nan 0.000 0.448 94 c N -1.113 117.512 118.600 0.041 0.000 2.486 94 c HA 0.255 3.832 4.570 -1.655 0.000 0.279 94 c C 3.131 177.159 174.090 -0.104 0.000 1.302 94 c CA 0.931 57.283 56.329 0.039 0.000 1.720 94 c CB -1.285 41.310 42.510 0.141 0.000 2.030 94 c HN 0.695 nan 8.230 nan 0.000 0.490 95 A N 0.967 123.737 122.820 -0.084 0.000 1.883 95 A HA -0.222 3.105 4.320 -1.655 0.000 0.217 95 A C 2.150 179.684 177.584 -0.083 0.000 1.186 95 A CA 2.152 54.148 52.037 -0.068 0.000 0.624 95 A CB -0.685 18.134 19.000 -0.300 0.000 0.822 95 A HN 0.757 nan 8.150 nan 0.000 0.444 96 K N -0.927 119.318 120.400 -0.258 0.000 2.152 96 K HA -0.198 3.129 4.320 -1.655 0.000 0.206 96 K C 2.272 178.911 176.600 0.065 0.000 1.048 96 K CA 1.596 57.755 56.287 -0.214 0.000 0.933 96 K CB -0.140 31.959 32.500 -0.669 0.000 0.721 96 K HN 0.370 nan 8.250 nan 0.000 0.447 97 R N 1.379 121.863 120.500 -0.027 0.000 2.062 97 R HA -0.059 3.288 4.340 -1.655 0.000 0.229 97 R C 1.852 178.075 176.300 -0.129 0.000 1.128 97 R CA 1.365 57.460 56.100 -0.008 0.000 0.960 97 R CB -0.862 29.468 30.300 0.051 0.000 0.855 97 R HN -0.020 nan 8.270 nan 0.000 0.432 98 V N 0.263 119.908 119.914 -0.449 0.000 2.250 98 V HA -0.268 2.859 4.120 -1.655 0.000 0.250 98 V C 2.384 178.302 176.094 -0.295 0.000 1.060 98 V CA 2.069 63.864 62.300 -0.842 0.000 1.030 98 V CB -0.859 30.280 31.823 -1.141 0.000 0.643 98 V HN 0.262 nan 8.190 nan 0.000 0.445 99 V N 0.351 120.238 119.914 -0.045 0.000 2.453 99 V HA -0.326 2.800 4.120 -1.655 0.000 0.252 99 V C 2.555 178.651 176.094 0.004 0.000 1.068 99 V CA 2.414 64.750 62.300 0.060 0.000 1.070 99 V CB -0.615 31.389 31.823 0.301 0.000 0.664 99 V HN 0.684 nan 8.190 nan 0.000 0.461 100 K N -0.407 119.958 120.400 -0.059 0.000 2.063 100 K HA -0.129 3.198 4.320 -1.655 0.000 0.208 100 K C 0.809 177.432 176.600 0.039 0.000 1.048 100 K CA 1.072 57.309 56.287 -0.083 0.000 0.928 100 K CB -0.467 31.970 32.500 -0.105 0.000 0.713 100 K HN 0.454 nan 8.250 nan 0.000 0.442 101 D N 1.075 121.526 120.400 0.085 0.000 2.383 101 D HA -0.054 3.593 4.640 -1.655 0.000 0.233 101 D C -1.545 174.800 176.300 0.075 0.000 1.233 101 D CA -0.835 53.229 54.000 0.107 0.000 0.881 101 D CB 0.265 41.168 40.800 0.171 0.000 1.212 101 D HN -0.085 nan 8.370 nan 0.000 0.467 102 P HA -0.167 nan 4.420 nan 0.000 0.215 102 P C 1.067 178.401 177.300 0.057 0.000 1.153 102 P CA 1.176 64.310 63.100 0.058 0.000 0.853 102 P CB 0.178 31.906 31.700 0.047 0.000 0.788 103 Q N -0.819 119.008 119.800 0.044 0.000 2.291 103 Q HA 0.032 3.378 4.340 -1.655 0.000 0.205 103 Q C 1.347 177.374 176.000 0.045 0.000 0.970 103 Q CA 0.859 56.686 55.803 0.040 0.000 0.876 103 Q CB -0.677 28.065 28.738 0.005 0.000 0.935 103 Q HN 0.176 nan 8.270 nan 0.000 0.455 104 G N 0.698 109.519 108.800 0.035 0.000 2.634 104 G HA2 -0.424 2.543 3.960 -1.655 0.000 0.309 104 G HA3 -0.424 2.543 3.960 -1.655 0.000 0.309 104 G C 0.596 175.407 174.900 -0.148 0.000 1.265 104 G CA 0.524 45.638 45.100 0.024 0.000 0.998 104 G HN 0.387 nan 8.290 nan 0.000 0.551 105 M N 0.701 120.053 119.600 -0.414 0.000 2.632 105 M HA 0.022 3.509 4.480 -1.655 0.000 0.256 105 M C 2.316 178.453 176.300 -0.272 0.000 1.080 105 M CA 1.347 56.163 55.300 -0.806 0.000 1.084 105 M CB -0.101 31.110 32.600 -2.315 0.000 1.439 105 M HN 0.315 nan 8.290 nan 0.000 0.509 106 S N 0.403 116.131 115.700 0.047 0.000 2.603 106 S HA 0.142 3.619 4.470 -1.655 0.000 0.220 106 S C 1.840 176.498 174.600 0.097 0.000 0.967 106 S CA 0.420 58.791 58.200 0.284 0.000 0.920 106 S CB -0.059 63.308 63.200 0.278 0.000 0.773 106 S HN 0.531 nan 8.310 nan 0.000 0.529 107 A N 0.757 123.532 122.820 -0.076 0.000 2.019 107 A HA -0.064 3.263 4.320 -1.655 0.000 0.219 107 A C 0.597 178.011 177.584 -0.283 0.000 1.164 107 A CA 0.587 52.450 52.037 -0.291 0.000 0.644 107 A CB -0.149 18.489 19.000 -0.603 0.000 0.805 107 A HN 0.610 nan 8.150 nan 0.000 0.449 108 W N 0.479 121.742 121.300 -0.061 0.000 2.311 108 W HA 0.399 4.158 4.660 -1.502 0.000 0.317 108 W C 0.698 177.282 176.519 0.108 0.000 1.065 108 W CA -0.995 56.350 57.345 -0.000 0.000 1.364 108 W CB 0.895 30.328 29.460 -0.045 0.000 1.233 108 W HN 0.012 nan 8.180 nan 0.000 0.409 109 V N 4.156 124.214 119.914 0.241 0.000 2.220 109 V HA -0.368 2.759 4.120 -1.655 0.000 0.246 109 V C 2.435 178.621 176.094 0.154 0.000 1.049 109 V CA 2.905 65.294 62.300 0.149 0.000 1.003 109 V CB -1.365 30.496 31.823 0.064 0.000 0.634 109 V HN 0.686 nan 8.190 nan 0.000 0.444 110 A N -0.718 122.241 122.820 0.231 0.000 1.915 110 A HA -0.363 2.964 4.320 -1.655 0.000 0.220 110 A C 1.951 179.686 177.584 0.252 0.000 1.198 110 A CA 2.720 54.959 52.037 0.337 0.000 0.647 110 A CB -1.236 17.983 19.000 0.365 0.000 0.825 110 A HN 0.776 nan 8.150 nan 0.000 0.456 111 W N 0.603 121.951 121.300 0.081 0.000 2.317 111 W HA -0.233 3.458 4.660 -1.616 0.000 0.318 111 W C 2.130 178.605 176.519 -0.072 0.000 1.227 111 W CA 2.802 60.130 57.345 -0.028 0.000 1.269 111 W CB -0.617 28.789 29.460 -0.091 0.000 1.155 111 W HN 0.134 nan 8.180 nan 0.000 0.484 112 V N 1.604 121.453 119.914 -0.107 0.000 2.252 112 V HA -0.368 2.759 4.120 -1.655 0.000 0.249 112 V C 2.112 177.969 176.094 -0.396 0.000 1.056 112 V CA 2.878 64.993 62.300 -0.310 0.000 1.022 112 V CB -1.169 30.623 31.823 -0.052 0.000 0.641 112 V HN 0.274 nan 8.190 nan 0.000 0.445 113 K N -1.147 119.042 120.400 -0.352 0.000 2.432 113 K HA 0.012 3.339 4.320 -1.655 0.000 0.196 113 K C 1.547 177.738 176.600 -0.680 0.000 1.038 113 K CA 1.011 56.993 56.287 -0.508 0.000 0.986 113 K CB -0.067 32.099 32.500 -0.556 0.000 0.782 113 K HN 0.579 nan 8.250 nan 0.000 0.485 114 H N -1.920 116.887 119.070 -0.437 0.000 3.643 114 H HA 0.258 3.819 4.556 -1.659 0.000 0.256 114 H C 0.875 175.796 175.328 -0.678 0.000 1.107 114 H CA 0.110 55.772 56.048 -0.643 0.000 1.175 114 H CB 0.785 29.930 29.762 -1.028 0.000 1.519 114 H HN 0.190 nan 8.280 nan 0.000 0.565 115 c N -0.496 117.764 118.600 -0.567 0.000 3.484 115 c HA 0.156 3.733 4.570 -1.655 0.000 0.543 115 c C 2.517 176.168 174.090 -0.731 0.000 1.395 115 c CA -0.305 55.661 56.329 -0.604 0.000 2.412 115 c CB 0.910 43.078 42.510 -0.570 0.000 3.532 115 c HN 0.285 nan 8.230 nan 0.000 0.584 116 K N 1.810 121.535 120.400 -1.126 0.000 2.032 116 K HA -0.124 3.203 4.320 -1.655 0.000 0.209 116 K C 1.854 178.183 176.600 -0.452 0.000 1.048 116 K CA 2.062 57.750 56.287 -0.999 0.000 0.927 116 K CB -0.469 31.366 32.500 -1.109 0.000 0.712 116 K HN 0.528 nan 8.250 nan 0.000 0.441 117 G N 0.753 109.327 108.800 -0.377 0.000 2.813 117 G HA2 -0.055 2.912 3.960 -1.655 0.000 0.209 117 G HA3 -0.055 2.912 3.960 -1.655 0.000 0.209 117 G C 0.305 175.098 174.900 -0.179 0.000 1.150 117 G CA -0.084 44.876 45.100 -0.234 0.000 0.785 117 G HN 0.058 nan 8.290 nan 0.000 0.535 118 K N 1.039 121.317 120.400 -0.204 0.000 2.118 118 K HA 0.145 3.472 4.320 -1.655 0.000 0.264 118 K C -1.068 175.478 176.600 -0.089 0.000 1.000 118 K CA -0.508 55.696 56.287 -0.139 0.000 0.929 118 K CB 1.498 33.902 32.500 -0.161 0.000 1.021 118 K HN 0.038 nan 8.250 nan 0.000 0.463 119 D N 3.521 123.894 120.400 -0.046 0.000 2.441 119 D HA 0.076 3.723 4.640 -1.655 0.000 0.221 119 D C 0.414 176.725 176.300 0.019 0.000 1.156 119 D CA -0.155 53.838 54.000 -0.012 0.000 0.896 119 D CB 0.108 40.905 40.800 -0.004 0.000 1.028 119 D HN 0.337 nan 8.370 nan 0.000 0.509 120 L N 2.771 124.010 121.223 0.027 0.000 2.627 120 L HA 0.017 3.364 4.340 -1.655 0.000 0.232 120 L C 2.223 179.178 176.870 0.141 0.000 1.150 120 L CA 0.020 54.910 54.840 0.083 0.000 0.917 120 L CB -0.338 41.725 42.059 0.006 0.000 1.104 120 L HN 0.332 nan 8.230 nan 0.000 0.445 121 S N -0.513 115.244 115.700 0.095 0.000 2.419 121 S HA -0.131 3.346 4.470 -1.655 0.000 0.235 121 S C 1.796 176.451 174.600 0.091 0.000 1.019 121 S CA 0.835 59.085 58.200 0.084 0.000 0.982 121 S CB -0.046 63.187 63.200 0.054 0.000 0.789 121 S HN 0.281 nan 8.310 nan 0.000 0.490 122 K N -0.283 120.180 120.400 0.106 0.000 2.360 122 K HA 0.321 3.648 4.320 -1.655 0.000 0.196 122 K C 1.245 177.916 176.600 0.119 0.000 1.049 122 K CA 0.012 56.354 56.287 0.091 0.000 1.049 122 K CB -0.865 31.678 32.500 0.071 0.000 0.881 122 K HN 0.479 nan 8.250 nan 0.000 0.542 123 Y N 1.802 122.137 120.300 0.058 0.000 2.096 123 Y HA -0.241 3.317 4.550 -1.653 0.000 0.278 123 Y C 1.467 177.413 175.900 0.076 0.000 1.192 123 Y CA 1.891 60.036 58.100 0.076 0.000 1.143 123 Y CB -0.081 38.435 38.460 0.094 0.000 0.963 123 Y HN -0.058 nan 8.280 nan 0.000 0.505 124 L N -1.053 120.203 121.223 0.055 0.000 2.554 124 L HA 0.142 3.489 4.340 -1.655 0.000 0.225 124 L C 2.589 179.454 176.870 -0.008 0.000 1.104 124 L CA 0.451 55.285 54.840 -0.009 0.000 0.866 124 L CB -0.832 41.274 42.059 0.078 0.000 1.047 124 L HN 0.254 nan 8.230 nan 0.000 0.468 125 A N 1.374 124.200 122.820 0.011 0.000 1.957 125 A HA -0.374 2.953 4.320 -1.655 0.000 0.224 125 A C 2.441 180.022 177.584 -0.005 0.000 1.287 125 A CA 2.719 54.762 52.037 0.010 0.000 0.682 125 A CB -0.929 18.081 19.000 0.017 0.000 0.833 125 A HN 0.559 nan 8.150 nan 0.000 0.482 126 S N -2.006 113.681 115.700 -0.023 0.000 2.603 126 S HA 0.069 3.546 4.470 -1.655 0.000 0.229 126 S C 0.543 175.130 174.600 -0.022 0.000 0.972 126 S CA 0.352 58.538 58.200 -0.023 0.000 0.935 126 S CB -1.235 61.945 63.200 -0.032 0.000 0.769 126 S HN 0.534 nan 8.310 nan 0.000 0.536 127 c N 3.719 122.306 118.600 -0.022 0.000 2.347 127 c HA 0.453 4.030 4.570 -1.655 0.000 0.353 127 c C 0.346 174.433 174.090 -0.004 0.000 1.273 127 c CA -1.440 54.879 56.329 -0.016 0.000 1.861 127 c CB -0.419 42.078 42.510 -0.022 0.000 2.420 127 c HN 0.486 nan 8.230 nan 0.000 0.542 128 N N 3.732 122.429 118.700 -0.005 0.000 2.402 128 N HA 0.414 4.161 4.740 -1.655 0.000 0.252 128 N C -0.613 174.898 175.510 0.002 0.000 1.118 128 N CA -0.017 53.033 53.050 -0.000 0.000 0.945 128 N CB 0.874 39.359 38.487 -0.002 0.000 1.147 128 N HN 0.507 nan 8.380 nan 0.000 0.495 129 L N 0.000 121.227 121.223 0.007 0.000 2.949 129 L HA 0.000 3.347 4.340 -1.655 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.069 42.059 0.017 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502