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 3mk3_1_r DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.029 123.728 118.700 -0.001 0.000 2.509 2 N HA 0.796 5.536 4.740 0.000 0.000 0.287 2 N C -1.349 174.161 175.510 -0.001 0.000 1.121 2 N CA -0.687 52.362 53.050 -0.001 0.000 0.977 2 N CB 1.594 40.081 38.487 -0.001 0.000 1.167 2 N HN 0.638 nan 8.380 nan 0.000 0.476 3 I N 1.196 121.765 120.570 -0.001 0.000 2.647 3 I HA 0.351 4.521 4.170 0.000 0.000 0.295 3 I C -0.673 175.444 176.117 -0.000 0.000 1.078 3 I CA -1.001 60.298 61.300 -0.001 0.000 1.048 3 I CB 2.123 40.123 38.000 -0.000 0.000 1.239 3 I HN 0.519 nan 8.210 nan 0.000 0.421 4 I N 5.681 126.251 120.570 -0.000 0.000 2.382 4 I HA 0.345 4.515 4.170 0.000 0.000 0.285 4 I C -0.551 175.566 176.117 0.000 0.000 1.007 4 I CA -0.676 60.624 61.300 -0.000 0.000 1.142 4 I CB 0.980 38.980 38.000 -0.000 0.000 1.289 4 I HN 0.368 nan 8.210 nan 0.000 0.453 5 K N 5.601 126.001 120.400 0.000 0.000 2.274 5 K HA 0.763 5.083 4.320 0.000 0.000 0.262 5 K C -0.505 176.096 176.600 0.001 0.000 0.961 5 K CA -0.536 55.751 56.287 0.001 0.000 0.833 5 K CB 2.847 35.348 32.500 0.001 0.000 1.102 5 K HN 0.635 nan 8.250 nan 0.000 0.436 6 A N 2.752 125.573 122.820 0.001 0.000 2.256 6 A HA 0.365 4.685 4.320 0.000 0.000 0.318 6 A C -0.394 177.191 177.584 0.001 0.000 1.103 6 A CA -0.697 51.341 52.037 0.001 0.000 0.860 6 A CB 0.687 19.688 19.000 0.002 0.000 1.182 6 A HN 0.871 nan 8.150 nan 0.000 0.501 7 N N -0.692 118.009 118.700 0.002 0.000 2.404 7 N HA 0.361 5.101 4.740 0.000 0.000 0.297 7 N C 0.684 176.195 175.510 0.002 0.000 1.163 7 N CA -0.085 52.966 53.050 0.001 0.000 0.864 7 N CB 1.960 40.448 38.487 0.001 0.000 1.247 7 N HN 0.476 nan 8.380 nan 0.000 0.510 8 V N -0.485 119.430 119.914 0.001 0.000 3.235 8 V HA 0.332 4.452 4.120 0.000 0.000 0.259 8 V C 0.920 177.015 176.094 0.001 0.000 1.133 8 V CA 0.275 62.576 62.300 0.001 0.000 1.128 8 V CB -0.810 31.012 31.823 -0.000 0.000 0.757 8 V HN 0.589 nan 8.190 nan 0.000 0.469 9 A N 0.671 123.492 122.820 0.001 0.000 2.409 9 A HA 0.776 5.096 4.320 0.000 0.000 0.262 9 A C 0.408 177.994 177.584 0.003 0.000 1.113 9 A CA 0.471 52.509 52.037 0.002 0.000 0.790 9 A CB 0.023 19.024 19.000 0.001 0.000 1.046 9 A HN 1.746 nan 8.150 nan 0.000 0.496 10 A N 4.628 127.450 122.820 0.004 0.000 2.913 10 A HA 0.573 4.893 4.320 0.000 0.000 0.284 10 A C -2.128 175.460 177.584 0.007 0.000 1.273 10 A CA -0.463 51.577 52.037 0.005 0.000 0.899 10 A CB 0.576 19.580 19.000 0.006 0.000 1.444 10 A HN 0.511 nan 8.150 nan 0.000 0.586 11 P HA -0.033 nan 4.420 nan 0.000 0.220 11 P C 0.238 177.542 177.300 0.008 0.000 1.152 11 P CA 1.091 64.195 63.100 0.006 0.000 0.812 11 P CB 0.259 31.961 31.700 0.004 0.000 0.792 12 D N 0.042 120.446 120.400 0.006 0.000 2.323 12 D HA 0.188 4.828 4.640 0.000 0.000 0.239 12 D C 0.801 177.106 176.300 0.008 0.000 1.129 12 D CA 0.212 54.215 54.000 0.005 0.000 0.865 12 D CB -0.146 40.655 40.800 0.002 0.000 0.913 12 D HN 0.168 nan 8.370 nan 0.000 0.517 13 A N 0.261 123.089 122.820 0.014 0.000 2.279 13 A HA 0.747 5.067 4.320 0.000 0.000 0.303 13 A C 0.567 178.173 177.584 0.036 0.000 1.108 13 A CA -0.523 51.528 52.037 0.023 0.000 0.830 13 A CB 0.654 19.668 19.000 0.024 0.000 1.106 13 A HN 0.199 nan 8.150 nan 0.000 0.493 14 R N 0.793 121.328 120.500 0.057 0.000 2.409 14 R HA 0.641 4.981 4.340 0.000 0.000 0.313 14 R C -1.275 175.147 176.300 0.202 0.000 0.953 14 R CA -0.425 55.740 56.100 0.108 0.000 0.849 14 R CB 0.789 31.125 30.300 0.060 0.000 1.171 14 R HN 0.963 nan 8.270 nan 0.000 0.458 15 V N 1.124 121.139 119.914 0.168 0.000 2.628 15 V HA 0.883 5.003 4.120 0.000 0.000 0.306 15 V C 0.127 176.192 176.094 -0.048 0.000 1.045 15 V CA -0.956 61.392 62.300 0.081 0.000 0.905 15 V CB 1.969 33.799 31.823 0.012 0.000 0.997 15 V HN 1.122 nan 8.190 nan 0.000 0.436 16 A N 5.301 127.958 122.820 -0.272 0.000 2.318 16 A HA 0.865 5.185 4.320 0.000 0.000 0.324 16 A C -0.757 176.645 177.584 -0.303 0.000 1.170 16 A CA -0.496 51.242 52.037 -0.499 0.000 0.810 16 A CB 0.599 18.954 19.000 -1.076 0.000 1.198 16 A HN 0.758 nan 8.150 nan 0.000 0.484 17 I N 2.550 122.962 120.570 -0.265 0.000 2.354 17 I HA 0.337 4.507 4.170 0.000 0.000 0.292 17 I C 0.219 176.169 176.117 -0.279 0.000 0.989 17 I CA -0.313 60.842 61.300 -0.243 0.000 1.188 17 I CB 2.124 39.984 38.000 -0.232 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 5.054 119.458 114.554 -0.250 0.000 2.758 18 T HA 0.645 4.995 4.350 0.000 0.000 0.285 18 T C -0.343 174.192 174.700 -0.274 0.000 0.981 18 T CA -0.586 61.369 62.100 -0.242 0.000 0.965 18 T CB 1.290 70.058 68.868 -0.167 0.000 0.927 18 T HN 0.288 nan 8.240 nan 0.000 0.448 19 I N 2.307 122.652 120.570 -0.375 0.000 2.530 19 I HA 0.573 4.743 4.170 0.000 0.000 0.297 19 I C 0.366 176.405 176.117 -0.129 0.000 1.011 19 I CA -1.376 59.695 61.300 -0.381 0.000 1.107 19 I CB 1.948 39.450 38.000 -0.831 0.000 1.285 19 I HN 0.863 nan 8.210 nan 0.000 0.436 20 A N 6.041 128.856 122.820 -0.007 0.000 2.328 20 A HA 0.328 4.648 4.320 0.000 0.000 0.284 20 A C 1.170 178.947 177.584 0.322 0.000 1.160 20 A CA -0.549 51.581 52.037 0.155 0.000 0.818 20 A CB 0.345 19.418 19.000 0.121 0.000 1.087 20 A HN 0.921 nan 8.150 nan 0.000 0.504 21 R N 2.518 123.276 120.500 0.430 0.000 2.153 21 R HA 0.013 4.353 4.340 0.000 0.000 0.218 21 R C 0.131 176.647 176.300 0.360 0.000 1.072 21 R CA 0.193 56.557 56.100 0.441 0.000 0.990 21 R CB -0.195 30.261 30.300 0.260 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.908 123.948 119.950 0.150 0.000 2.602 22 F HA 0.014 4.541 4.527 0.000 0.000 0.385 22 F C 0.117 175.993 175.800 0.128 0.000 1.063 22 F CA 0.172 58.243 58.000 0.118 0.000 1.233 22 F CB -0.163 38.902 39.000 0.109 0.000 1.067 22 F HN 0.311 nan 8.300 nan 0.000 0.564 23 N N 2.531 121.575 118.700 0.574 0.000 2.882 23 N HA -0.274 4.466 4.740 0.000 0.000 0.249 23 N C 1.418 177.086 175.510 0.263 0.000 1.079 23 N CA 1.189 54.394 53.050 0.259 0.000 0.800 23 N CB -1.326 37.170 38.487 0.015 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.704 119.274 119.800 0.297 0.000 2.248 24 Q HA -0.153 4.187 4.340 0.000 0.000 0.208 24 Q C 1.790 177.931 176.000 0.235 0.000 0.984 24 Q CA 1.529 57.497 55.803 0.274 0.000 0.875 24 Q CB -0.533 28.353 28.738 0.247 0.000 0.910 24 Q HN 0.478 nan 8.270 nan 0.000 0.433 25 F N 0.868 120.882 119.950 0.107 0.000 2.184 25 F HA -0.195 4.332 4.527 0.000 0.000 0.301 25 F C 1.565 177.404 175.800 0.066 0.000 1.076 25 F CA 1.604 59.650 58.000 0.076 0.000 1.295 25 F CB 0.061 39.100 39.000 0.065 0.000 1.026 25 F HN 0.110 nan 8.300 nan 0.000 0.494 26 I N -0.611 120.127 120.570 0.280 0.000 2.729 26 I HA -0.173 3.997 4.170 0.000 0.000 0.256 26 I C 1.867 178.026 176.117 0.069 0.000 1.115 26 I CA 0.387 61.782 61.300 0.159 0.000 1.446 26 I CB -0.454 37.652 38.000 0.177 0.000 1.176 26 I HN -0.037 nan 8.210 nan 0.000 0.446 27 N N 1.162 119.922 118.700 0.100 0.000 2.272 27 N HA -0.202 4.538 4.740 0.000 0.000 0.185 27 N C 1.261 176.810 175.510 0.065 0.000 1.014 27 N CA 1.284 54.376 53.050 0.069 0.000 0.870 27 N CB -0.442 38.113 38.487 0.114 0.000 0.975 27 N HN 0.332 nan 8.380 nan 0.000 0.433 28 D N 0.059 120.516 120.400 0.095 0.000 2.092 28 D HA -0.105 4.535 4.640 0.000 0.000 0.193 28 D C 1.881 178.186 176.300 0.008 0.000 0.994 28 D CA 0.923 54.974 54.000 0.084 0.000 0.828 28 D CB -0.409 40.412 40.800 0.034 0.000 0.963 28 D HN 0.106 nan 8.370 nan 0.000 0.450 29 S N -0.327 115.352 115.700 -0.036 0.000 2.382 29 S HA -0.112 4.358 4.470 0.000 0.000 0.228 29 S C 1.915 176.496 174.600 -0.031 0.000 1.027 29 S CA 0.292 58.467 58.200 -0.042 0.000 0.991 29 S CB -0.241 62.925 63.200 -0.057 0.000 0.823 29 S HN 0.038 nan 8.310 nan 0.000 0.469 30 L N 1.335 122.541 121.223 -0.028 0.000 2.043 30 L HA -0.067 4.273 4.340 0.000 0.000 0.212 30 L C 2.205 179.038 176.870 -0.062 0.000 1.075 30 L CA 1.499 56.312 54.840 -0.045 0.000 0.752 30 L CB -1.042 40.985 42.059 -0.053 0.000 0.891 30 L HN 0.368 nan 8.230 nan 0.000 0.432 31 L N -0.489 120.695 121.223 -0.065 0.000 1.948 31 L HA -0.212 4.128 4.340 0.000 0.000 0.212 31 L C 2.198 179.038 176.870 -0.051 0.000 1.074 31 L CA 1.889 56.678 54.840 -0.084 0.000 0.753 31 L CB -1.258 40.751 42.059 -0.083 0.000 0.888 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 D N -0.173 120.211 120.400 -0.026 0.000 2.191 32 D HA -0.246 4.394 4.640 0.000 0.000 0.190 32 D C 2.041 178.326 176.300 -0.025 0.000 1.007 32 D CA 1.695 55.684 54.000 -0.018 0.000 0.865 32 D CB -0.835 39.956 40.800 -0.015 0.000 0.929 32 D HN 0.564 nan 8.370 nan 0.000 0.447 33 G N 0.623 109.406 108.800 -0.029 0.000 2.459 33 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 33 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 33 G C 1.751 176.632 174.900 -0.032 0.000 1.183 33 G CA 1.950 47.033 45.100 -0.028 0.000 0.776 33 G HN 0.468 nan 8.290 nan 0.000 0.552 34 A N 0.154 122.947 122.820 -0.045 0.000 1.865 34 A HA -0.005 4.315 4.320 0.000 0.000 0.217 34 A C 2.661 180.219 177.584 -0.044 0.000 1.191 34 A CA 2.486 54.492 52.037 -0.052 0.000 0.623 34 A CB -0.914 18.040 19.000 -0.077 0.000 0.826 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 V N 0.722 120.609 119.914 -0.045 0.000 2.231 35 V HA -0.358 3.762 4.120 0.000 0.000 0.248 35 V C 2.326 178.408 176.094 -0.020 0.000 1.054 35 V CA 2.736 65.016 62.300 -0.033 0.000 1.015 35 V CB -1.289 30.519 31.823 -0.025 0.000 0.638 35 V HN 0.779 nan 8.190 nan 0.000 0.444 36 D N 0.401 120.791 120.400 -0.017 0.000 2.127 36 D HA -0.251 4.389 4.640 0.000 0.000 0.190 36 D C 2.069 178.362 176.300 -0.012 0.000 1.000 36 D CA 2.074 56.066 54.000 -0.012 0.000 0.839 36 D CB -0.310 40.483 40.800 -0.011 0.000 0.955 36 D HN 0.410 nan 8.370 nan 0.000 0.446 37 A N 0.346 123.157 122.820 -0.016 0.000 1.870 37 A HA -0.251 4.069 4.320 0.000 0.000 0.219 37 A C 2.474 180.051 177.584 -0.012 0.000 1.224 37 A CA 2.112 54.140 52.037 -0.014 0.000 0.650 37 A CB -1.357 17.633 19.000 -0.018 0.000 0.836 37 A HN 0.441 nan 8.150 nan 0.000 0.454 38 L N -0.727 120.487 121.223 -0.016 0.000 1.976 38 L HA -0.299 4.041 4.340 0.000 0.000 0.223 38 L C 3.147 180.013 176.870 -0.006 0.000 1.081 38 L CA 2.613 57.446 54.840 -0.012 0.000 0.784 38 L CB -1.228 40.821 42.059 -0.017 0.000 0.896 38 L HN 0.784 nan 8.230 nan 0.000 0.438 39 T N -1.955 112.596 114.554 -0.006 0.000 2.612 39 T HA -0.286 4.064 4.350 0.000 0.000 0.259 39 T C 1.941 176.641 174.700 -0.001 0.000 1.065 39 T CA 1.324 63.423 62.100 -0.002 0.000 1.167 39 T CB -0.526 68.342 68.868 -0.001 0.000 0.863 39 T HN 0.277 nan 8.240 nan 0.000 0.407 40 R N 0.386 120.884 120.500 -0.003 0.000 2.105 40 R HA -0.060 4.280 4.340 0.000 0.000 0.239 40 R C 2.255 178.554 176.300 -0.002 0.000 1.135 40 R CA 1.664 57.763 56.100 -0.002 0.000 0.967 40 R CB -0.262 30.037 30.300 -0.003 0.000 0.861 40 R HN 0.456 nan 8.270 nan 0.000 0.442 41 I N -0.616 119.952 120.570 -0.003 0.000 2.685 41 I HA 0.068 4.238 4.170 0.000 0.000 0.251 41 I C 2.237 178.353 176.117 -0.001 0.000 1.102 41 I CA 1.305 62.604 61.300 -0.002 0.000 1.442 41 I CB -1.198 36.800 38.000 -0.004 0.000 1.194 41 I HN 0.359 nan 8.210 nan 0.000 0.448 42 G N -0.350 108.449 108.800 -0.002 0.000 2.920 42 G HA2 -0.067 3.893 3.960 0.000 0.000 0.208 42 G HA3 -0.067 3.893 3.960 0.000 0.000 0.208 42 G C 0.793 175.694 174.900 0.001 0.000 1.159 42 G CA 0.109 45.209 45.100 -0.000 0.000 0.784 42 G HN 0.368 nan 8.290 nan 0.000 0.535 43 Q N -1.484 118.317 119.800 0.001 0.000 2.481 43 Q HA -0.164 4.176 4.340 0.000 0.000 0.258 43 Q C 0.370 176.372 176.000 0.004 0.000 0.961 43 Q CA 0.369 56.174 55.803 0.003 0.000 1.121 43 Q CB -2.189 26.551 28.738 0.003 0.000 1.503 43 Q HN 0.276 nan 8.270 nan 0.000 0.544 44 V N 1.261 121.178 119.914 0.005 0.000 2.572 44 V HA 0.100 4.220 4.120 0.000 0.000 0.291 44 V C 0.877 176.976 176.094 0.009 0.000 1.039 44 V CA -0.162 62.143 62.300 0.008 0.000 1.055 44 V CB 1.218 33.046 31.823 0.009 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.703 125.110 120.400 0.012 0.000 2.379 45 K HA 0.067 4.387 4.320 0.000 0.000 0.284 45 K C 0.997 177.607 176.600 0.016 0.000 1.044 45 K CA -0.135 56.159 56.287 0.012 0.000 0.974 45 K CB 0.672 33.178 32.500 0.011 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.991 122.400 120.400 0.014 0.000 2.348 46 D HA -0.119 4.521 4.640 0.000 0.000 0.248 46 D C -0.035 176.279 176.300 0.023 0.000 1.142 46 D CA 0.223 54.232 54.000 0.016 0.000 0.904 46 D CB -0.010 40.798 40.800 0.013 0.000 0.901 46 D HN 0.563 nan 8.370 nan 0.000 0.523 47 D N -1.288 119.127 120.400 0.025 0.000 2.398 47 D HA 0.005 4.645 4.640 0.000 0.000 0.210 47 D C 1.005 177.330 176.300 0.041 0.000 1.094 47 D CA -0.380 53.638 54.000 0.031 0.000 0.839 47 D CB -0.029 40.785 40.800 0.023 0.000 0.963 47 D HN -0.124 nan 8.370 nan 0.000 0.506 48 N N 0.356 119.082 118.700 0.043 0.000 2.299 48 N HA 0.160 4.900 4.740 0.000 0.000 0.187 48 N C -0.073 175.494 175.510 0.095 0.000 1.099 48 N CA 0.076 53.164 53.050 0.064 0.000 0.867 48 N CB 1.128 39.643 38.487 0.046 0.000 0.974 48 N HN 0.334 nan 8.380 nan 0.000 0.477 49 I N 1.524 122.131 120.570 0.062 0.000 2.325 49 I HA 0.073 4.243 4.170 0.000 0.000 0.291 49 I C 0.397 176.539 176.117 0.042 0.000 1.019 49 I CA -0.210 61.113 61.300 0.038 0.000 1.302 49 I CB 1.183 39.188 38.000 0.008 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.422 118.989 114.554 0.022 0.000 2.841 50 T HA 0.658 5.008 4.350 0.000 0.000 0.283 50 T C -0.787 173.850 174.700 -0.106 0.000 1.000 50 T CA -0.632 61.469 62.100 0.002 0.000 0.977 50 T CB 1.772 70.703 68.868 0.104 0.000 0.979 50 T HN 0.185 nan 8.240 nan 0.000 0.446 51 V N 4.237 124.104 119.914 -0.079 0.000 2.444 51 V HA 0.536 4.656 4.120 0.000 0.000 0.294 51 V C -0.486 175.522 176.094 -0.142 0.000 1.022 51 V CA -0.717 61.487 62.300 -0.161 0.000 0.850 51 V CB 1.756 33.492 31.823 -0.146 0.000 0.992 51 V HN 0.905 nan 8.190 nan 0.000 0.426 52 V N 4.376 124.159 119.914 -0.218 0.000 2.326 52 V HA 0.369 4.489 4.120 0.000 0.000 0.281 52 V C -0.798 175.212 176.094 -0.141 0.000 1.015 52 V CA -0.792 61.444 62.300 -0.107 0.000 0.823 52 V CB 1.205 32.977 31.823 -0.085 0.000 1.009 52 V HN 0.892 nan 8.190 nan 0.000 0.436 53 W N 5.096 126.388 121.300 -0.012 0.000 2.419 53 W HA 0.521 5.181 4.660 -0.000 0.000 0.312 53 W C 0.320 176.843 176.519 0.007 0.000 1.323 53 W CA -0.441 56.904 57.345 -0.000 0.000 1.293 53 W CB 0.992 30.457 29.460 0.008 0.000 1.324 53 W HN 0.527 nan 8.180 nan 0.000 0.512 54 V N 3.182 123.213 119.914 0.195 0.000 2.834 54 V HA 0.509 4.629 4.120 0.000 0.000 0.313 54 V C -1.461 174.750 176.094 0.196 0.000 1.060 54 V CA -2.289 60.103 62.300 0.154 0.000 0.989 54 V CB 1.543 33.416 31.823 0.082 0.000 1.041 54 V HN 0.305 nan 8.190 nan 0.000 0.459 55 P HA 0.057 nan 4.420 nan 0.000 0.210 55 P C 0.741 178.177 177.300 0.227 0.000 1.191 55 P CA 1.591 64.791 63.100 0.167 0.000 0.917 55 P CB -0.024 31.747 31.700 0.118 0.000 0.778 56 G N -1.822 107.115 108.800 0.229 0.000 2.491 56 G HA2 0.439 4.399 3.960 0.000 0.000 0.327 56 G HA3 0.439 4.399 3.960 0.000 0.000 0.327 56 G C 0.989 176.016 174.900 0.211 0.000 1.189 56 G CA 0.130 45.406 45.100 0.293 0.000 0.956 56 G HN 0.211 nan 8.290 nan 0.000 0.491 57 A N -0.332 122.596 122.820 0.180 0.000 2.015 57 A HA -0.027 4.293 4.320 0.000 0.000 0.219 57 A C 1.884 179.536 177.584 0.113 0.000 1.163 57 A CA 1.335 53.426 52.037 0.091 0.000 0.646 57 A CB -0.600 18.416 19.000 0.028 0.000 0.806 57 A HN 0.756 nan 8.150 nan 0.000 0.448 58 Y N 1.445 121.770 120.300 0.041 0.000 2.403 58 Y HA -0.167 4.383 4.550 0.000 0.000 0.291 58 Y C 1.893 177.813 175.900 0.034 0.000 1.143 58 Y CA 1.808 59.926 58.100 0.031 0.000 1.257 58 Y CB 0.127 38.618 38.460 0.051 0.000 0.984 58 Y HN 0.431 nan 8.280 nan 0.000 0.550 59 E N -0.178 120.041 120.200 0.031 0.000 2.318 59 E HA -0.079 4.271 4.350 0.000 0.000 0.193 59 E C 2.354 178.913 176.600 -0.069 0.000 0.998 59 E CA 0.441 56.816 56.400 -0.040 0.000 0.859 59 E CB -0.562 29.170 29.700 0.053 0.000 0.812 59 E HN 0.503 nan 8.360 nan 0.000 0.492 60 L N 1.095 122.288 121.223 -0.050 0.000 2.054 60 L HA -0.225 4.115 4.340 0.000 0.000 0.220 60 L C -0.456 176.371 176.870 -0.072 0.000 1.081 60 L CA 1.977 56.780 54.840 -0.061 0.000 0.780 60 L CB -1.959 40.061 42.059 -0.064 0.000 0.893 60 L HN 0.144 nan 8.230 nan 0.000 0.438 61 P HA -0.220 nan 4.420 nan 0.000 0.208 61 P C 2.004 179.259 177.300 -0.074 0.000 1.195 61 P CA 1.246 64.297 63.100 -0.082 0.000 0.927 61 P CB -0.038 31.592 31.700 -0.117 0.000 0.778 62 L N -1.003 120.164 121.223 -0.093 0.000 2.030 62 L HA -0.344 3.996 4.340 0.000 0.000 0.222 62 L C 2.237 179.084 176.870 -0.038 0.000 1.082 62 L CA 2.474 57.278 54.840 -0.061 0.000 0.785 62 L CB -1.156 40.867 42.059 -0.060 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.546 122.251 122.820 -0.039 0.000 1.865 63 A HA -0.298 4.022 4.320 0.000 0.000 0.217 63 A C 2.312 179.870 177.584 -0.043 0.000 1.191 63 A CA 2.900 54.917 52.037 -0.033 0.000 0.623 63 A CB -1.193 17.786 19.000 -0.035 0.000 0.826 63 A HN 0.633 nan 8.150 nan 0.000 0.444 64 T N -1.937 112.584 114.554 -0.056 0.000 2.915 64 T HA -0.155 4.195 4.350 0.000 0.000 0.269 64 T C 1.724 176.406 174.700 -0.029 0.000 1.071 64 T CA 1.662 63.726 62.100 -0.060 0.000 1.132 64 T CB -0.340 68.489 68.868 -0.064 0.000 0.878 64 T HN 0.643 nan 8.240 nan 0.000 0.479 65 E N 1.360 121.546 120.200 -0.023 0.000 2.038 65 E HA -0.138 4.212 4.350 0.000 0.000 0.195 65 E C 2.527 179.131 176.600 0.008 0.000 1.000 65 E CA 1.232 57.627 56.400 -0.009 0.000 0.803 65 E CB -0.659 29.032 29.700 -0.015 0.000 0.750 65 E HN 0.632 nan 8.360 nan 0.000 0.448 66 A N 1.480 124.305 122.820 0.008 0.000 1.884 66 A HA -0.245 4.075 4.320 0.000 0.000 0.219 66 A C 2.307 179.926 177.584 0.058 0.000 1.197 66 A CA 1.967 54.020 52.037 0.027 0.000 0.637 66 A CB -1.052 17.962 19.000 0.024 0.000 0.827 66 A HN 0.390 nan 8.150 nan 0.000 0.450 67 L N -1.261 119.994 121.223 0.055 0.000 2.042 67 L HA -0.233 4.107 4.340 0.000 0.000 0.210 67 L C 3.082 180.065 176.870 0.189 0.000 1.076 67 L CA 1.287 56.203 54.840 0.127 0.000 0.749 67 L CB -0.695 41.327 42.059 -0.062 0.000 0.893 67 L HN 0.503 nan 8.230 nan 0.000 0.432 68 A N -0.359 122.516 122.820 0.092 0.000 1.897 68 A HA -0.118 4.202 4.320 0.000 0.000 0.215 68 A C 2.297 179.921 177.584 0.067 0.000 1.181 68 A CA 0.974 53.062 52.037 0.085 0.000 0.620 68 A CB -0.196 18.829 19.000 0.042 0.000 0.821 68 A HN 0.180 nan 8.150 nan 0.000 0.443 69 K N 0.399 120.828 120.400 0.048 0.000 2.147 69 K HA -0.116 4.204 4.320 0.000 0.000 0.205 69 K C 2.241 178.861 176.600 0.033 0.000 1.049 69 K CA 1.323 57.629 56.287 0.032 0.000 0.936 69 K CB -0.647 31.867 32.500 0.024 0.000 0.722 69 K HN 0.517 nan 8.250 nan 0.000 0.446 70 S N 0.119 115.852 115.700 0.054 0.000 2.420 70 S HA -0.158 4.312 4.470 0.000 0.000 0.237 70 S C 1.660 176.259 174.600 -0.002 0.000 1.023 70 S CA 2.010 60.233 58.200 0.037 0.000 0.991 70 S CB -0.410 62.839 63.200 0.082 0.000 0.792 70 S HN 0.545 nan 8.310 nan 0.000 0.488 71 G N 0.056 108.865 108.800 0.015 0.000 2.228 71 G HA2 -0.407 3.553 3.960 0.000 0.000 0.270 71 G HA3 -0.407 3.553 3.960 0.000 0.000 0.270 71 G C 1.040 175.890 174.900 -0.083 0.000 0.976 71 G CA 1.258 46.350 45.100 -0.014 0.000 0.636 71 G HN 1.157 nan 8.290 nan 0.000 0.542 72 K N -1.082 119.201 120.400 -0.194 0.000 2.362 72 K HA 0.361 4.681 4.320 0.000 0.000 0.200 72 K C 0.787 177.024 176.600 -0.604 0.000 1.046 72 K CA 1.536 57.544 56.287 -0.464 0.000 0.952 72 K CB -0.311 31.770 32.500 -0.700 0.000 0.753 72 K HN 0.744 nan 8.250 nan 0.000 0.466 73 Y N -0.532 119.763 120.300 -0.008 0.000 2.485 73 Y HA 0.324 4.874 4.550 0.000 0.000 0.345 73 Y C 0.637 176.531 175.900 -0.010 0.000 0.998 73 Y CA -1.505 56.589 58.100 -0.010 0.000 1.059 73 Y CB 2.190 40.641 38.460 -0.014 0.000 1.234 73 Y HN 0.022 nan 8.280 nan 0.000 0.461 74 D N 1.217 121.708 120.400 0.150 0.000 2.323 74 D HA 0.288 4.928 4.640 0.000 0.000 0.209 74 D C 0.046 176.385 176.300 0.066 0.000 0.973 74 D CA 0.789 54.836 54.000 0.078 0.000 0.874 74 D CB 0.524 41.355 40.800 0.052 0.000 0.930 74 D HN 0.536 nan 8.370 nan 0.000 0.521 75 A N -0.084 122.782 122.820 0.077 0.000 2.586 75 A HA 0.439 4.759 4.320 0.000 0.000 0.296 75 A C -1.511 176.069 177.584 -0.007 0.000 1.040 75 A CA -0.636 51.420 52.037 0.031 0.000 0.701 75 A CB 1.114 20.124 19.000 0.016 0.000 1.277 75 A HN -0.109 nan 8.150 nan 0.000 0.413 76 V N 1.346 121.238 119.914 -0.036 0.000 2.495 76 V HA 0.566 4.686 4.120 0.000 0.000 0.298 76 V C -0.222 175.824 176.094 -0.080 0.000 1.031 76 V CA -0.670 61.574 62.300 -0.094 0.000 0.871 76 V CB 1.655 33.415 31.823 -0.104 0.000 0.988 76 V HN 0.781 nan 8.190 nan 0.000 0.432 77 V N 3.909 123.759 119.914 -0.108 0.000 2.383 77 V HA 0.689 4.809 4.120 0.000 0.000 0.275 77 V C 0.514 176.527 176.094 -0.135 0.000 1.036 77 V CA -0.399 61.840 62.300 -0.102 0.000 0.889 77 V CB 1.485 33.247 31.823 -0.102 0.000 0.985 77 V HN 0.987 nan 8.190 nan 0.000 0.459 78 A N 6.446 129.189 122.820 -0.129 0.000 2.256 78 A HA 0.791 5.111 4.320 0.000 0.000 0.317 78 A C -0.966 176.491 177.584 -0.212 0.000 1.318 78 A CA -0.382 51.558 52.037 -0.162 0.000 0.894 78 A CB 0.314 19.236 19.000 -0.130 0.000 1.165 78 A HN 0.607 nan 8.150 nan 0.000 0.525 79 L N 2.295 123.392 121.223 -0.211 0.000 2.322 79 L HA 0.877 5.217 4.340 0.000 0.000 0.281 79 L C 0.579 177.339 176.870 -0.183 0.000 1.014 79 L CA 0.176 54.892 54.840 -0.208 0.000 0.815 79 L CB 1.548 43.485 42.059 -0.203 0.000 1.247 79 L HN 0.953 nan 8.230 nan 0.000 0.421 80 G N 0.995 109.690 108.800 -0.175 0.000 2.523 80 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 80 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 80 G C -1.602 173.232 174.900 -0.109 0.000 1.450 80 G CA -0.439 44.590 45.100 -0.117 0.000 0.790 80 G HN 0.364 nan 8.290 nan 0.000 0.496 81 T N -0.078 114.436 114.554 -0.067 0.000 2.861 81 T HA 0.595 4.945 4.350 0.000 0.000 0.287 81 T C -0.848 173.808 174.700 -0.073 0.000 1.003 81 T CA -0.328 61.740 62.100 -0.055 0.000 0.977 81 T CB 1.767 70.623 68.868 -0.019 0.000 0.996 81 T HN 0.652 nan 8.240 nan 0.000 0.448 82 V N 5.271 125.168 119.914 -0.027 0.000 2.357 82 V HA 0.456 4.576 4.120 0.000 0.000 0.281 82 V C -0.279 175.924 176.094 0.183 0.000 1.015 82 V CA -0.729 61.575 62.300 0.005 0.000 0.827 82 V CB 0.893 32.675 31.823 -0.068 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.838 124.478 120.570 0.117 0.000 2.396 83 I HA 0.465 4.635 4.170 0.000 0.000 0.292 83 I C 0.748 176.957 176.117 0.153 0.000 0.999 83 I CA -0.560 60.811 61.300 0.118 0.000 1.310 83 I CB 1.229 39.237 38.000 0.012 0.000 1.404 83 I HN 0.552 nan 8.210 nan 0.000 0.496 84 R N 4.116 124.545 120.500 -0.118 0.000 2.489 84 R HA 0.311 4.651 4.340 0.000 0.000 0.287 84 R C 0.204 176.427 176.300 -0.128 0.000 1.053 84 R CA 0.157 56.019 56.100 -0.397 0.000 1.036 84 R CB 0.600 30.333 30.300 -0.945 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.493 110.285 108.800 -0.013 0.000 2.857 85 G HA2 0.308 4.268 3.960 0.000 0.000 0.217 85 G HA3 0.308 4.268 3.960 0.000 0.000 0.217 85 G C 0.595 175.492 174.900 -0.004 0.000 1.357 85 G CA -0.282 44.826 45.100 0.013 0.000 1.033 85 G HN 0.679 nan 8.290 nan 0.000 0.571 86 G N -1.156 107.654 108.800 0.017 0.000 2.484 86 G HA2 0.260 4.220 3.960 0.000 0.000 0.218 86 G HA3 0.260 4.220 3.960 0.000 0.000 0.218 86 G C 0.961 175.879 174.900 0.030 0.000 1.130 86 G CA 1.701 46.808 45.100 0.011 0.000 0.784 86 G HN 0.959 nan 8.290 nan 0.000 0.543 87 T N -3.834 110.759 114.554 0.065 0.000 2.938 87 T HA 0.633 4.983 4.350 0.000 0.000 0.285 87 T C 0.973 175.753 174.700 0.134 0.000 1.028 87 T CA 0.059 62.217 62.100 0.097 0.000 1.005 87 T CB 1.975 70.913 68.868 0.117 0.000 1.157 87 T HN 0.197 nan 8.240 nan 0.000 0.550 88 A N -0.457 122.449 122.820 0.143 0.000 2.291 88 A HA 0.103 4.423 4.320 0.000 0.000 0.220 88 A C 1.788 179.455 177.584 0.139 0.000 1.262 88 A CA 0.211 52.312 52.037 0.106 0.000 0.867 88 A CB -1.443 17.586 19.000 0.047 0.000 0.888 88 A HN 1.048 nan 8.150 nan 0.000 0.487 89 H N -0.656 118.509 119.070 0.157 0.000 2.352 89 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 89 H C 1.750 177.150 175.328 0.120 0.000 1.097 89 H CA 2.227 58.383 56.048 0.180 0.000 1.311 89 H CB -0.261 29.582 29.762 0.135 0.000 1.377 89 H HN 0.613 nan 8.280 nan 0.000 0.504 90 F N 1.950 121.908 119.950 0.013 0.000 2.115 90 F HA -0.276 4.251 4.527 0.000 0.000 0.300 90 F C 2.431 178.138 175.800 -0.154 0.000 1.092 90 F CA 2.228 60.191 58.000 -0.063 0.000 1.245 90 F CB -0.351 38.632 39.000 -0.029 0.000 0.995 90 F HN 0.166 nan 8.300 nan 0.000 0.481 91 E N -0.585 119.490 120.200 -0.207 0.000 2.077 91 E HA -0.218 4.132 4.350 0.000 0.000 0.193 91 E C 1.932 178.226 176.600 -0.510 0.000 0.989 91 E CA 2.055 58.187 56.400 -0.448 0.000 0.800 91 E CB -0.479 28.864 29.700 -0.594 0.000 0.746 91 E HN 0.639 nan 8.360 nan 0.000 0.452 92 Y N -1.223 118.964 120.300 -0.188 0.000 2.365 92 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 92 Y C 2.078 177.869 175.900 -0.182 0.000 1.119 92 Y CA 0.355 58.356 58.100 -0.165 0.000 1.203 92 Y CB -0.438 37.928 38.460 -0.158 0.000 1.026 92 Y HN -0.080 nan 8.280 nan 0.000 0.549 93 V N 0.112 119.906 119.914 -0.200 0.000 2.221 93 V HA -0.304 3.816 4.120 0.000 0.000 0.242 93 V C 2.575 178.628 176.094 -0.068 0.000 1.041 93 V CA 1.986 64.210 62.300 -0.127 0.000 0.995 93 V CB -1.431 30.245 31.823 -0.246 0.000 0.635 93 V HN 0.388 nan 8.190 nan 0.000 0.448 94 A N 0.350 123.008 122.820 -0.270 0.000 1.978 94 A HA -0.123 4.197 4.320 0.000 0.000 0.220 94 A C 2.294 179.819 177.584 -0.098 0.000 1.170 94 A CA 2.137 54.036 52.037 -0.229 0.000 0.636 94 A CB -1.188 17.496 19.000 -0.526 0.000 0.810 94 A HN 0.586 nan 8.150 nan 0.000 0.448 95 G N -0.625 108.107 108.800 -0.114 0.000 2.454 95 G HA2 0.103 4.063 3.960 0.000 0.000 0.214 95 G HA3 0.103 4.063 3.960 0.000 0.000 0.214 95 G C 1.528 176.448 174.900 0.032 0.000 1.217 95 G CA 0.947 46.023 45.100 -0.040 0.000 0.799 95 G HN 0.749 nan 8.290 nan 0.000 0.538 96 G N 0.568 109.431 108.800 0.106 0.000 2.564 96 G HA2 0.152 4.112 3.960 0.000 0.000 0.216 96 G HA3 0.152 4.112 3.960 0.000 0.000 0.216 96 G C 1.636 176.568 174.900 0.053 0.000 1.124 96 G CA 1.515 46.696 45.100 0.134 0.000 0.764 96 G HN 0.686 nan 8.290 nan 0.000 0.550 97 A N 0.286 123.151 122.820 0.074 0.000 1.901 97 A HA 0.232 4.552 4.320 0.000 0.000 0.210 97 A C 2.539 180.214 177.584 0.150 0.000 1.208 97 A CA 1.580 53.660 52.037 0.072 0.000 0.644 97 A CB -0.721 18.331 19.000 0.086 0.000 0.863 97 A HN 0.377 nan 8.150 nan 0.000 0.454 98 S N 0.619 116.422 115.700 0.173 0.000 2.359 98 S HA -0.244 4.226 4.470 0.000 0.000 0.224 98 S C 1.757 176.334 174.600 -0.038 0.000 1.035 98 S CA 2.145 60.376 58.200 0.052 0.000 1.018 98 S CB -0.670 62.408 63.200 -0.203 0.000 0.876 98 S HN 0.699 nan 8.310 nan 0.000 0.448 99 N N 0.388 119.070 118.700 -0.029 0.000 2.171 99 N HA 0.083 4.823 4.740 0.000 0.000 0.184 99 N C 2.064 177.563 175.510 -0.019 0.000 1.021 99 N CA 0.756 53.786 53.050 -0.034 0.000 0.854 99 N CB -0.633 37.840 38.487 -0.022 0.000 0.994 99 N HN 0.494 nan 8.380 nan 0.000 0.426 100 G N 1.819 110.611 108.800 -0.014 0.000 2.553 100 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 100 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 100 G C 1.426 176.317 174.900 -0.015 0.000 1.195 100 G CA 0.739 45.820 45.100 -0.032 0.000 0.779 100 G HN 0.133 nan 8.290 nan 0.000 0.577 101 L N 0.696 121.930 121.223 0.018 0.000 2.042 101 L HA -0.107 4.233 4.340 0.000 0.000 0.210 101 L C 3.466 180.351 176.870 0.025 0.000 1.076 101 L CA 1.155 56.018 54.840 0.040 0.000 0.749 101 L CB -0.476 41.659 42.059 0.127 0.000 0.893 101 L HN 0.337 nan 8.230 nan 0.000 0.432 102 A N -1.019 121.806 122.820 0.007 0.000 1.902 102 A HA -0.243 4.077 4.320 0.000 0.000 0.217 102 A C 2.536 180.110 177.584 -0.017 0.000 1.181 102 A CA 2.094 54.120 52.037 -0.020 0.000 0.623 102 A CB -0.712 18.250 19.000 -0.062 0.000 0.818 102 A HN 0.381 nan 8.150 nan 0.000 0.443 103 S N -0.619 115.071 115.700 -0.017 0.000 2.343 103 S HA -0.150 4.320 4.470 0.000 0.000 0.219 103 S C 1.945 176.539 174.600 -0.010 0.000 1.033 103 S CA 1.686 59.877 58.200 -0.015 0.000 1.014 103 S CB -0.635 62.555 63.200 -0.016 0.000 0.915 103 S HN 0.326 nan 8.310 nan 0.000 0.435 104 V N 2.488 122.396 119.914 -0.009 0.000 2.250 104 V HA -0.309 3.811 4.120 0.000 0.000 0.253 104 V C 2.849 178.943 176.094 -0.001 0.000 1.065 104 V CA 2.225 64.521 62.300 -0.006 0.000 1.039 104 V CB -1.503 30.314 31.823 -0.009 0.000 0.647 104 V HN 0.655 nan 8.190 nan 0.000 0.446 105 A N -0.889 121.931 122.820 0.001 0.000 1.908 105 A HA -0.351 3.969 4.320 0.000 0.000 0.218 105 A C 2.270 179.855 177.584 0.001 0.000 1.181 105 A CA 2.388 54.427 52.037 0.003 0.000 0.627 105 A CB -0.622 18.382 19.000 0.006 0.000 0.818 105 A HN 0.680 nan 8.150 nan 0.000 0.445 106 Q N -0.779 119.019 119.800 -0.004 0.000 2.167 106 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 106 Q C 0.982 176.980 176.000 -0.003 0.000 0.970 106 Q CA 1.787 57.587 55.803 -0.005 0.000 0.855 106 Q CB -0.098 28.634 28.738 -0.010 0.000 0.911 106 Q HN 0.629 nan 8.270 nan 0.000 0.438 107 D N -0.149 120.249 120.400 -0.003 0.000 2.162 107 D HA -0.090 4.550 4.640 0.000 0.000 0.205 107 D C 2.003 178.304 176.300 0.002 0.000 0.964 107 D CA 1.477 55.476 54.000 -0.001 0.000 0.847 107 D CB -0.254 40.545 40.800 -0.002 0.000 0.988 107 D HN 0.329 nan 8.370 nan 0.000 0.480 108 S N -0.396 115.307 115.700 0.004 0.000 2.489 108 S HA 0.148 4.619 4.470 0.000 0.000 0.228 108 S C 1.926 176.532 174.600 0.010 0.000 0.995 108 S CA 1.005 59.211 58.200 0.009 0.000 0.934 108 S CB -0.140 63.068 63.200 0.014 0.000 0.771 108 S HN 0.325 nan 8.310 nan 0.000 0.522 109 G N 0.504 109.308 108.800 0.007 0.000 2.196 109 G HA2 -0.275 3.685 3.960 0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 0.000 0.000 0.268 109 G C 0.148 175.054 174.900 0.011 0.000 0.975 109 G CA 0.438 45.542 45.100 0.007 0.000 0.648 109 G HN 0.807 nan 8.290 nan 0.000 0.538 110 V N 1.817 121.741 119.914 0.015 0.000 2.583 110 V HA 0.406 4.527 4.120 0.000 0.000 0.287 110 V C -1.481 174.623 176.094 0.015 0.000 1.051 110 V CA -1.455 60.858 62.300 0.021 0.000 1.010 110 V CB 1.336 33.178 31.823 0.032 0.000 0.988 110 V HN 0.099 nan 8.190 nan 0.000 0.478 111 P HA 0.207 nan 4.420 nan 0.000 0.271 111 P C -0.845 176.461 177.300 0.009 0.000 1.220 111 P CA 0.036 63.143 63.100 0.012 0.000 0.768 111 P CB 0.599 32.306 31.700 0.011 0.000 0.848 112 V N 3.019 122.941 119.914 0.013 0.000 2.448 112 V HA 0.602 4.722 4.120 0.000 0.000 0.295 112 V C 0.223 176.339 176.094 0.037 0.000 1.025 112 V CA -0.921 61.388 62.300 0.015 0.000 0.859 112 V CB 1.522 33.357 31.823 0.020 0.000 0.988 112 V HN 0.596 nan 8.190 nan 0.000 0.431 113 A N 4.457 127.290 122.820 0.023 0.000 2.276 113 A HA 0.650 4.970 4.320 0.000 0.000 0.300 113 A C -0.644 176.980 177.584 0.066 0.000 1.235 113 A CA -0.292 51.769 52.037 0.040 0.000 0.867 113 A CB 0.070 19.070 19.000 -0.000 0.000 1.137 113 A HN 0.798 nan 8.150 nan 0.000 0.527 114 F N 3.805 123.733 119.950 -0.037 0.000 2.567 114 F HA 0.461 4.988 4.527 0.000 0.000 0.352 114 F C 1.080 176.859 175.800 -0.034 0.000 1.229 114 F CA -0.253 57.724 58.000 -0.037 0.000 1.228 114 F CB 0.284 39.264 39.000 -0.032 0.000 1.568 114 F HN 0.516 nan 8.300 nan 0.000 0.634 115 G N 4.945 113.562 108.800 -0.304 0.000 4.198 115 G HA2 0.432 4.392 3.960 0.000 0.000 0.282 115 G HA3 0.432 4.392 3.960 0.000 0.000 0.282 115 G C -1.061 173.584 174.900 -0.425 0.000 1.262 115 G CA -0.279 44.658 45.100 -0.271 0.000 1.473 115 G HN 0.339 nan 8.290 nan 0.000 0.624 116 V N 1.768 121.208 119.914 -0.790 0.000 2.357 116 V HA 0.357 4.477 4.120 0.000 0.000 0.284 116 V C 0.419 176.322 176.094 -0.318 0.000 1.018 116 V CA -0.976 60.941 62.300 -0.639 0.000 0.841 116 V CB 1.457 32.721 31.823 -0.931 0.000 0.991 116 V HN 0.290 nan 8.190 nan 0.000 0.437 117 L N 4.711 125.847 121.223 -0.145 0.000 2.453 117 L HA 0.384 4.724 4.340 0.000 0.000 0.272 117 L C 0.517 177.406 176.870 0.031 0.000 1.182 117 L CA 0.291 55.115 54.840 -0.026 0.000 0.858 117 L CB 0.988 43.042 42.059 -0.008 0.000 1.120 117 L HN 0.838 nan 8.230 nan 0.000 0.474 118 T N -1.478 113.143 114.554 0.111 0.000 3.209 118 T HA 0.339 4.689 4.350 0.000 0.000 0.366 118 T C -0.063 174.790 174.700 0.255 0.000 1.293 118 T CA -0.840 61.390 62.100 0.217 0.000 1.417 118 T CB 0.621 69.615 68.868 0.210 0.000 1.013 118 T HN 0.672 nan 8.240 nan 0.000 0.572 119 T N -0.865 113.807 114.554 0.197 0.000 2.922 119 T HA 0.575 4.925 4.350 0.000 0.000 0.281 119 T C 0.569 175.247 174.700 -0.037 0.000 1.005 119 T CA -0.827 61.318 62.100 0.075 0.000 0.982 119 T CB 1.845 70.738 68.868 0.041 0.000 1.158 119 T HN 0.130 nan 8.240 nan 0.000 0.566 120 E N 0.266 120.413 120.200 -0.088 0.000 2.307 120 E HA 0.174 4.524 4.350 0.000 0.000 0.195 120 E C 0.825 177.358 176.600 -0.111 0.000 0.975 120 E CA 0.353 56.654 56.400 -0.167 0.000 0.878 120 E CB 0.349 29.969 29.700 -0.134 0.000 0.845 120 E HN 0.770 nan 8.360 nan 0.000 0.488 121 S N -0.703 114.962 115.700 -0.058 0.000 2.618 121 S HA 0.389 4.859 4.470 0.000 0.000 0.277 121 S C 0.766 175.355 174.600 -0.018 0.000 1.138 121 S CA -0.706 57.470 58.200 -0.040 0.000 0.844 121 S CB 1.015 64.195 63.200 -0.033 0.000 1.127 121 S HN -0.149 nan 8.310 nan 0.000 0.474 122 I N 1.148 121.708 120.570 -0.018 0.000 2.286 122 I HA -0.057 4.114 4.170 0.000 0.000 0.248 122 I C 2.652 178.775 176.117 0.009 0.000 1.115 122 I CA 1.715 63.011 61.300 -0.007 0.000 1.392 122 I CB -0.883 37.099 38.000 -0.031 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.260 121.461 120.200 0.001 0.000 2.048 123 E HA -0.309 4.041 4.350 0.000 0.000 0.202 123 E C 2.163 178.773 176.600 0.018 0.000 1.021 123 E CA 2.028 58.433 56.400 0.010 0.000 0.825 123 E CB -0.332 29.368 29.700 0.000 0.000 0.756 123 E HN 0.568 nan 8.360 nan 0.000 0.454 124 Q N -0.435 119.371 119.800 0.011 0.000 2.084 124 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 124 Q C 2.283 178.299 176.000 0.026 0.000 0.978 124 Q CA 1.434 57.246 55.803 0.015 0.000 0.844 124 Q CB -0.283 28.460 28.738 0.008 0.000 0.898 124 Q HN 0.457 nan 8.270 nan 0.000 0.426 125 A N 1.312 124.151 122.820 0.031 0.000 1.883 125 A HA -0.192 4.128 4.320 0.000 0.000 0.217 125 A C 2.020 179.635 177.584 0.052 0.000 1.186 125 A CA 1.278 53.340 52.037 0.041 0.000 0.624 125 A CB -0.643 18.385 19.000 0.047 0.000 0.822 125 A HN 0.301 nan 8.150 nan 0.000 0.444 126 I N -0.002 120.608 120.570 0.066 0.000 2.335 126 I HA -0.247 3.923 4.170 0.000 0.000 0.251 126 I C 2.170 178.317 176.117 0.049 0.000 1.129 126 I CA 1.646 62.992 61.300 0.078 0.000 1.402 126 I CB -1.610 36.446 38.000 0.093 0.000 1.069 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.757 120.979 120.200 0.037 0.000 2.204 127 E HA -0.155 4.195 4.350 0.000 0.000 0.194 127 E C 1.975 178.588 176.600 0.022 0.000 0.989 127 E CA 0.801 57.217 56.400 0.026 0.000 0.824 127 E CB 0.017 29.730 29.700 0.021 0.000 0.756 127 E HN 0.482 nan 8.360 nan 0.000 0.477 128 R N -0.521 119.993 120.500 0.023 0.000 2.362 128 R HA 0.222 4.562 4.340 0.000 0.000 0.227 128 R C 0.849 177.155 176.300 0.010 0.000 0.905 128 R CA 0.229 56.339 56.100 0.017 0.000 1.067 128 R CB 0.835 31.147 30.300 0.019 0.000 1.078 128 R HN -0.072 nan 8.270 nan 0.000 0.516 129 A N 0.579 123.408 122.820 0.016 0.000 2.577 129 A HA 0.446 4.766 4.320 0.000 0.000 0.280 129 A C 0.757 178.342 177.584 0.001 0.000 1.331 129 A CA 0.205 52.247 52.037 0.008 0.000 0.935 129 A CB 0.098 19.111 19.000 0.022 0.000 1.082 129 A HN 0.294 nan 8.150 nan 0.000 0.525 130 G N -0.654 108.148 108.800 0.002 0.000 2.245 130 G HA2 -0.001 3.959 3.960 0.000 0.000 0.130 130 G HA3 -0.001 3.959 3.960 0.000 0.000 0.130 130 G C 0.223 175.126 174.900 0.004 0.000 1.040 130 G CA 0.556 45.655 45.100 -0.002 0.000 0.713 130 G HN 1.374 nan 8.290 nan 0.000 0.488 131 T N -3.261 111.299 114.554 0.009 0.000 2.442 131 T HA 0.518 4.868 4.350 0.000 0.000 0.196 131 T C 1.558 176.264 174.700 0.010 0.000 0.744 131 T CA 0.639 62.746 62.100 0.012 0.000 1.320 131 T CB 0.419 69.298 68.868 0.018 0.000 1.899 131 T HN 0.061 nan 8.240 nan 0.000 0.464 132 K N 1.369 121.776 120.400 0.012 0.000 2.052 132 K HA -0.078 4.242 4.320 0.000 0.000 0.215 132 K C 1.821 178.427 176.600 0.009 0.000 1.053 132 K CA 1.851 58.144 56.287 0.010 0.000 0.934 132 K CB -0.628 31.879 32.500 0.011 0.000 0.717 132 K HN 0.606 nan 8.250 nan 0.000 0.450 133 A N 1.042 123.868 122.820 0.011 0.000 2.640 133 A HA 0.421 4.741 4.320 0.000 0.000 0.282 133 A C 0.718 178.307 177.584 0.009 0.000 1.357 133 A CA 0.344 52.387 52.037 0.011 0.000 0.946 133 A CB -0.676 18.333 19.000 0.014 0.000 1.065 133 A HN 0.444 nan 8.150 nan 0.000 0.541 134 G N 0.421 109.225 108.800 0.007 0.000 2.569 134 G HA2 -0.256 3.704 3.960 0.000 0.000 0.259 134 G HA3 -0.256 3.704 3.960 0.000 0.000 0.259 134 G C -0.207 174.694 174.900 0.001 0.000 1.263 134 G CA 0.074 45.176 45.100 0.003 0.000 0.928 134 G HN 0.861 nan 8.290 nan 0.000 0.572 135 N N 0.419 119.118 118.700 -0.003 0.000 2.609 135 N HA 0.262 5.002 4.740 0.000 0.000 0.268 135 N C 1.091 176.592 175.510 -0.014 0.000 1.106 135 N CA -0.464 52.581 53.050 -0.009 0.000 0.823 135 N CB 1.158 39.637 38.487 -0.013 0.000 1.263 135 N HN 0.561 nan 8.380 nan 0.000 0.533 136 K N 1.056 121.448 120.400 -0.015 0.000 2.286 136 K HA -0.107 4.213 4.320 0.000 0.000 0.203 136 K C 1.481 178.057 176.600 -0.039 0.000 1.045 136 K CA 1.239 57.513 56.287 -0.021 0.000 0.935 136 K CB 0.076 32.562 32.500 -0.024 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.460 137 G N 1.151 109.924 108.800 -0.046 0.000 2.484 137 G HA2 -0.267 3.693 3.960 0.000 0.000 0.215 137 G HA3 -0.267 3.693 3.960 0.000 0.000 0.215 137 G C 1.610 176.481 174.900 -0.048 0.000 1.219 137 G CA 1.058 46.123 45.100 -0.060 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.481 123.280 122.820 -0.035 0.000 1.978 138 A HA -0.065 4.255 4.320 0.000 0.000 0.220 138 A C 2.178 179.750 177.584 -0.021 0.000 1.170 138 A CA 2.144 54.165 52.037 -0.027 0.000 0.636 138 A CB -0.437 18.551 19.000 -0.019 0.000 0.810 138 A HN 0.559 nan 8.150 nan 0.000 0.448 139 E N -0.168 120.021 120.200 -0.017 0.000 2.072 139 E HA -0.056 4.294 4.350 0.000 0.000 0.190 139 E C 2.107 178.702 176.600 -0.008 0.000 0.982 139 E CA 0.889 57.284 56.400 -0.008 0.000 0.803 139 E CB -0.254 29.446 29.700 -0.001 0.000 0.755 139 E HN 0.514 nan 8.360 nan 0.000 0.453 140 A N 1.315 124.124 122.820 -0.018 0.000 1.930 140 A HA -0.060 4.260 4.320 0.000 0.000 0.217 140 A C 2.395 179.965 177.584 -0.024 0.000 1.175 140 A CA 1.658 53.684 52.037 -0.019 0.000 0.627 140 A CB -0.714 18.259 19.000 -0.046 0.000 0.815 140 A HN 0.417 nan 8.150 nan 0.000 0.443 141 A N -0.529 122.272 122.820 -0.033 0.000 1.883 141 A HA -0.043 4.277 4.320 0.000 0.000 0.217 141 A C 2.029 179.602 177.584 -0.019 0.000 1.186 141 A CA 1.773 53.791 52.037 -0.032 0.000 0.624 141 A CB -0.560 18.419 19.000 -0.036 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.444 142 L N 0.412 121.627 121.223 -0.013 0.000 2.017 142 L HA -0.136 4.204 4.340 0.000 0.000 0.208 142 L C 3.008 179.876 176.870 -0.003 0.000 1.073 142 L CA 2.610 57.446 54.840 -0.007 0.000 0.745 142 L CB -1.380 40.677 42.059 -0.005 0.000 0.894 142 L HN 0.660 nan 8.230 nan 0.000 0.432 143 T N -3.533 111.021 114.554 0.000 0.000 2.881 143 T HA -0.132 4.218 4.350 0.000 0.000 0.270 143 T C 1.878 176.581 174.700 0.005 0.000 1.068 143 T CA 0.975 63.078 62.100 0.006 0.000 1.131 143 T CB -0.501 68.375 68.868 0.014 0.000 0.871 143 T HN 0.254 nan 8.240 nan 0.000 0.479 144 A N 2.139 124.959 122.820 -0.001 0.000 1.841 144 A HA 0.159 4.479 4.320 0.000 0.000 0.214 144 A C 2.427 180.012 177.584 0.001 0.000 1.195 144 A CA 1.378 53.414 52.037 -0.002 0.000 0.611 144 A CB -0.987 18.006 19.000 -0.013 0.000 0.835 144 A HN 0.506 nan 8.150 nan 0.000 0.443 145 L N -0.748 120.474 121.223 -0.001 0.000 1.971 145 L HA -0.288 4.052 4.340 0.000 0.000 0.215 145 L C 2.733 179.605 176.870 0.003 0.000 1.072 145 L CA 2.200 57.041 54.840 0.002 0.000 0.758 145 L CB -0.781 41.278 42.059 -0.000 0.000 0.889 145 L HN 0.624 nan 8.230 nan 0.000 0.433 146 E N -0.251 119.950 120.200 0.003 0.000 2.114 146 E HA -0.289 4.061 4.350 0.000 0.000 0.199 146 E C 2.342 178.944 176.600 0.004 0.000 1.008 146 E CA 1.514 57.916 56.400 0.003 0.000 0.810 146 E CB 0.048 29.750 29.700 0.003 0.000 0.739 146 E HN 0.298 nan 8.360 nan 0.000 0.456 147 M N 0.333 119.936 119.600 0.005 0.000 2.117 147 M HA -0.151 4.329 4.480 0.000 0.000 0.262 147 M C 2.324 178.628 176.300 0.006 0.000 1.065 147 M CA 1.208 56.512 55.300 0.006 0.000 1.114 147 M CB -0.810 31.794 32.600 0.007 0.000 1.361 147 M HN 0.252 nan 8.290 nan 0.000 0.408 148 I N 0.650 121.225 120.570 0.008 0.000 2.087 148 I HA -0.399 3.771 4.170 0.000 0.000 0.240 148 I C 2.030 178.151 176.117 0.007 0.000 1.054 148 I CA 1.475 62.781 61.300 0.009 0.000 1.311 148 I CB -0.700 37.307 38.000 0.011 0.000 1.024 148 I HN 0.326 nan 8.210 nan 0.000 0.402 149 N N 0.507 119.210 118.700 0.006 0.000 2.084 149 N HA -0.124 4.616 4.740 0.000 0.000 0.190 149 N C 1.882 177.394 175.510 0.003 0.000 1.030 149 N CA 1.151 54.203 53.050 0.004 0.000 0.849 149 N CB -0.793 37.696 38.487 0.003 0.000 1.012 149 N HN 0.147 nan 8.380 nan 0.000 0.423 150 V N 1.649 121.565 119.914 0.003 0.000 2.317 150 V HA -0.232 3.888 4.120 0.000 0.000 0.251 150 V C 2.343 178.438 176.094 0.002 0.000 1.065 150 V CA 1.423 63.725 62.300 0.002 0.000 1.049 150 V CB -0.598 31.226 31.823 0.002 0.000 0.651 150 V HN 0.252 nan 8.190 nan 0.000 0.450 151 L N -0.475 120.750 121.223 0.003 0.000 1.988 151 L HA -0.184 4.156 4.340 0.000 0.000 0.207 151 L C 2.608 179.479 176.870 0.003 0.000 1.071 151 L CA 2.054 56.895 54.840 0.003 0.000 0.744 151 L CB -0.679 41.383 42.059 0.005 0.000 0.893 151 L HN 0.268 nan 8.230 nan 0.000 0.433 152 K N 0.664 121.066 120.400 0.003 0.000 2.189 152 K HA -0.233 4.087 4.320 0.000 0.000 0.207 152 K C 1.372 177.973 176.600 0.002 0.000 1.046 152 K CA 1.558 57.846 56.287 0.003 0.000 0.928 152 K CB -0.130 32.371 32.500 0.003 0.000 0.720 152 K HN 0.326 nan 8.250 nan 0.000 0.458 153 A N 1.182 124.003 122.820 0.001 0.000 2.324 153 A HA 0.249 4.569 4.320 0.000 0.000 0.240 153 A C 0.084 177.668 177.584 0.000 0.000 1.347 153 A CA -0.029 52.009 52.037 0.001 0.000 1.036 153 A CB -0.815 18.185 19.000 0.001 0.000 0.917 153 A HN 0.384 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494