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_q 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 5.015 123.714 118.700 -0.001 0.000 2.509 2 N HA 0.813 5.553 4.740 -0.000 0.000 0.287 2 N C -1.367 174.143 175.510 -0.001 0.000 1.121 2 N CA -0.705 52.345 53.050 -0.001 0.000 0.977 2 N CB 1.651 40.138 38.487 -0.001 0.000 1.167 2 N HN 0.635 nan 8.380 nan 0.000 0.476 3 I N 1.086 121.656 120.570 -0.001 0.000 2.730 3 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 3 I C -0.679 175.438 176.117 -0.000 0.000 1.089 3 I CA -1.004 60.296 61.300 -0.001 0.000 1.041 3 I CB 2.177 40.176 38.000 -0.000 0.000 1.235 3 I HN 0.513 nan 8.210 nan 0.000 0.423 4 I N 5.410 125.979 120.570 -0.000 0.000 2.382 4 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 4 I C -0.620 175.497 176.117 0.000 0.000 1.007 4 I CA -0.669 60.631 61.300 -0.000 0.000 1.142 4 I CB 1.060 39.060 38.000 -0.000 0.000 1.289 4 I HN 0.377 nan 8.210 nan 0.000 0.453 5 K N 5.646 126.046 120.400 0.000 0.000 2.323 5 K HA 0.753 5.073 4.320 -0.000 0.000 0.259 5 K C -0.497 176.103 176.600 0.001 0.000 0.947 5 K CA -0.524 55.763 56.287 0.001 0.000 0.819 5 K CB 2.824 35.324 32.500 0.001 0.000 1.109 5 K HN 0.626 nan 8.250 nan 0.000 0.429 6 A N 2.804 125.625 122.820 0.001 0.000 2.256 6 A HA 0.348 4.668 4.320 -0.000 0.000 0.318 6 A C -0.337 177.248 177.584 0.002 0.000 1.103 6 A CA -0.678 51.360 52.037 0.002 0.000 0.860 6 A CB 0.646 19.647 19.000 0.002 0.000 1.182 6 A HN 0.874 nan 8.150 nan 0.000 0.501 7 N N -0.789 117.912 118.700 0.002 0.000 2.432 7 N HA 0.361 5.101 4.740 -0.000 0.000 0.292 7 N C 0.673 176.184 175.510 0.002 0.000 1.193 7 N CA -0.048 53.003 53.050 0.002 0.000 0.878 7 N CB 1.930 40.418 38.487 0.001 0.000 1.252 7 N HN 0.481 nan 8.380 nan 0.000 0.520 8 V N -0.799 119.116 119.914 0.001 0.000 3.235 8 V HA 0.352 4.471 4.120 -0.000 0.000 0.259 8 V C 0.921 177.015 176.094 0.001 0.000 1.133 8 V CA 0.212 62.513 62.300 0.001 0.000 1.128 8 V CB -0.799 31.024 31.823 -0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.705 123.526 122.820 0.001 0.000 2.450 9 A HA 0.770 5.090 4.320 -0.000 0.000 0.255 9 A C 0.409 177.995 177.584 0.003 0.000 1.096 9 A CA 0.489 52.527 52.037 0.002 0.000 0.778 9 A CB 0.010 19.011 19.000 0.002 0.000 1.031 9 A HN 1.746 nan 8.150 nan 0.000 0.494 10 A N 4.627 127.449 122.820 0.004 0.000 2.770 10 A HA 0.581 4.901 4.320 -0.000 0.000 0.295 10 A C -2.150 175.438 177.584 0.007 0.000 1.256 10 A CA -0.513 51.528 52.037 0.005 0.000 0.870 10 A CB 0.616 19.620 19.000 0.006 0.000 1.451 10 A HN 0.508 nan 8.150 nan 0.000 0.505 11 P HA -0.033 nan 4.420 nan 0.000 0.218 11 P C 0.277 177.582 177.300 0.008 0.000 1.152 11 P CA 1.085 64.189 63.100 0.007 0.000 0.826 11 P CB 0.262 31.965 31.700 0.005 0.000 0.790 12 D N 0.051 120.455 120.400 0.007 0.000 2.332 12 D HA 0.168 4.808 4.640 -0.000 0.000 0.244 12 D C 0.794 177.100 176.300 0.009 0.000 1.136 12 D CA 0.248 54.252 54.000 0.006 0.000 0.884 12 D CB -0.198 40.603 40.800 0.003 0.000 0.906 12 D HN 0.163 nan 8.370 nan 0.000 0.520 13 A N 0.257 123.086 122.820 0.015 0.000 2.293 13 A HA 0.733 5.053 4.320 -0.000 0.000 0.302 13 A C 0.575 178.181 177.584 0.037 0.000 1.119 13 A CA -0.513 51.538 52.037 0.024 0.000 0.823 13 A CB 0.630 19.645 19.000 0.024 0.000 1.097 13 A HN 0.196 nan 8.150 nan 0.000 0.491 14 R N 0.992 121.527 120.500 0.058 0.000 2.409 14 R HA 0.634 4.974 4.340 -0.000 0.000 0.313 14 R C -1.268 175.149 176.300 0.194 0.000 0.953 14 R CA -0.426 55.738 56.100 0.108 0.000 0.849 14 R CB 0.766 31.106 30.300 0.067 0.000 1.171 14 R HN 0.943 nan 8.270 nan 0.000 0.458 15 V N 1.264 121.272 119.914 0.157 0.000 2.555 15 V HA 0.869 4.989 4.120 -0.000 0.000 0.302 15 V C 0.187 176.248 176.094 -0.055 0.000 1.038 15 V CA -0.970 61.373 62.300 0.072 0.000 0.887 15 V CB 1.913 33.741 31.823 0.008 0.000 0.991 15 V HN 1.108 nan 8.190 nan 0.000 0.434 16 A N 5.501 128.157 122.820 -0.273 0.000 2.318 16 A HA 0.872 5.192 4.320 -0.000 0.000 0.324 16 A C -0.739 176.665 177.584 -0.300 0.000 1.170 16 A CA -0.500 51.236 52.037 -0.502 0.000 0.810 16 A CB 0.591 18.948 19.000 -1.071 0.000 1.198 16 A HN 0.762 nan 8.150 nan 0.000 0.484 17 I N 2.423 122.835 120.570 -0.263 0.000 2.354 17 I HA 0.348 4.518 4.170 -0.000 0.000 0.292 17 I C 0.138 176.091 176.117 -0.274 0.000 0.989 17 I CA -0.335 60.822 61.300 -0.239 0.000 1.188 17 I CB 2.218 40.081 38.000 -0.227 0.000 1.342 17 I HN 0.716 nan 8.210 nan 0.000 0.457 18 T N 5.015 119.421 114.554 -0.248 0.000 2.758 18 T HA 0.655 5.005 4.350 -0.000 0.000 0.285 18 T C -0.366 174.168 174.700 -0.278 0.000 0.981 18 T CA -0.581 61.374 62.100 -0.242 0.000 0.965 18 T CB 1.264 70.032 68.868 -0.166 0.000 0.927 18 T HN 0.285 nan 8.240 nan 0.000 0.448 19 I N 2.328 122.666 120.570 -0.387 0.000 2.530 19 I HA 0.575 4.745 4.170 -0.000 0.000 0.297 19 I C 0.344 176.367 176.117 -0.157 0.000 1.011 19 I CA -1.374 59.683 61.300 -0.405 0.000 1.107 19 I CB 1.958 39.432 38.000 -0.877 0.000 1.285 19 I HN 0.860 nan 8.210 nan 0.000 0.436 20 A N 6.083 128.888 122.820 -0.025 0.000 2.328 20 A HA 0.335 4.655 4.320 -0.000 0.000 0.284 20 A C 1.189 178.956 177.584 0.305 0.000 1.160 20 A CA -0.559 51.564 52.037 0.143 0.000 0.818 20 A CB 0.368 19.438 19.000 0.116 0.000 1.087 20 A HN 0.926 nan 8.150 nan 0.000 0.504 21 R N 2.534 123.292 120.500 0.429 0.000 2.153 21 R HA 0.002 4.342 4.340 -0.000 0.000 0.218 21 R C 0.175 176.699 176.300 0.374 0.000 1.072 21 R CA 0.239 56.615 56.100 0.460 0.000 0.990 21 R CB -0.212 30.261 30.300 0.288 0.000 0.889 21 R HN 0.467 nan 8.270 nan 0.000 0.452 22 F N 3.818 123.862 119.950 0.156 0.000 2.602 22 F HA 0.016 4.543 4.527 -0.000 0.000 0.385 22 F C 0.146 176.025 175.800 0.131 0.000 1.063 22 F CA 0.156 58.229 58.000 0.123 0.000 1.233 22 F CB -0.119 38.948 39.000 0.112 0.000 1.067 22 F HN 0.309 nan 8.300 nan 0.000 0.564 23 N N 2.458 121.491 118.700 0.555 0.000 2.901 23 N HA -0.280 4.460 4.740 -0.000 0.000 0.248 23 N C 1.411 177.076 175.510 0.258 0.000 1.044 23 N CA 1.212 54.411 53.050 0.247 0.000 0.847 23 N CB -1.338 37.149 38.487 -0.000 0.000 1.127 23 N HN 0.853 nan 8.380 nan 0.000 0.562 24 Q N -0.737 119.241 119.800 0.297 0.000 2.248 24 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 24 Q C 1.788 177.927 176.000 0.232 0.000 0.984 24 Q CA 1.514 57.483 55.803 0.277 0.000 0.875 24 Q CB -0.526 28.368 28.738 0.260 0.000 0.910 24 Q HN 0.475 nan 8.270 nan 0.000 0.433 25 F N 0.923 120.938 119.950 0.109 0.000 2.147 25 F HA -0.205 4.322 4.527 0.000 0.000 0.301 25 F C 1.587 177.425 175.800 0.065 0.000 1.084 25 F CA 1.640 59.686 58.000 0.076 0.000 1.268 25 F CB 0.033 39.072 39.000 0.065 0.000 1.009 25 F HN 0.111 nan 8.300 nan 0.000 0.486 26 I N -0.549 120.194 120.570 0.288 0.000 2.556 26 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 26 I C 1.908 178.065 176.117 0.068 0.000 1.105 26 I CA 0.466 61.865 61.300 0.164 0.000 1.436 26 I CB -0.483 37.622 38.000 0.175 0.000 1.139 26 I HN -0.023 nan 8.210 nan 0.000 0.438 27 N N 1.143 119.900 118.700 0.094 0.000 2.258 27 N HA -0.211 4.529 4.740 -0.000 0.000 0.187 27 N C 1.287 176.831 175.510 0.057 0.000 1.012 27 N CA 1.332 54.419 53.050 0.062 0.000 0.870 27 N CB -0.467 38.082 38.487 0.104 0.000 0.977 27 N HN 0.335 nan 8.380 nan 0.000 0.434 28 D N 0.004 120.457 120.400 0.088 0.000 2.104 28 D HA -0.097 4.543 4.640 -0.000 0.000 0.194 28 D C 1.873 178.177 176.300 0.006 0.000 0.994 28 D CA 0.899 54.947 54.000 0.080 0.000 0.830 28 D CB -0.353 40.466 40.800 0.031 0.000 0.959 28 D HN 0.111 nan 8.370 nan 0.000 0.452 29 S N -0.375 115.303 115.700 -0.037 0.000 2.402 29 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 29 S C 1.887 176.468 174.600 -0.032 0.000 1.021 29 S CA 0.196 58.370 58.200 -0.043 0.000 0.974 29 S CB -0.187 62.978 63.200 -0.057 0.000 0.800 29 S HN 0.031 nan 8.310 nan 0.000 0.484 30 L N 1.416 122.621 121.223 -0.030 0.000 2.013 30 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 30 L C 2.191 179.022 176.870 -0.064 0.000 1.073 30 L CA 1.471 56.283 54.840 -0.047 0.000 0.753 30 L CB -1.070 40.955 42.059 -0.056 0.000 0.890 30 L HN 0.361 nan 8.230 nan 0.000 0.432 31 L N -0.376 120.806 121.223 -0.068 0.000 1.948 31 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 31 L C 2.201 179.041 176.870 -0.050 0.000 1.074 31 L CA 1.950 56.740 54.840 -0.084 0.000 0.753 31 L CB -1.282 40.728 42.059 -0.081 0.000 0.888 31 L HN 0.309 nan 8.230 nan 0.000 0.432 32 D N -0.202 120.183 120.400 -0.025 0.000 2.242 32 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 32 D C 2.036 178.322 176.300 -0.024 0.000 1.012 32 D CA 1.684 55.674 54.000 -0.017 0.000 0.875 32 D CB -0.830 39.961 40.800 -0.015 0.000 0.922 32 D HN 0.579 nan 8.370 nan 0.000 0.448 33 G N 0.548 109.331 108.800 -0.029 0.000 2.433 33 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 33 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 33 G C 1.748 176.630 174.900 -0.031 0.000 1.186 33 G CA 1.765 46.849 45.100 -0.027 0.000 0.779 33 G HN 0.465 nan 8.290 nan 0.000 0.543 34 A N 0.231 123.024 122.820 -0.044 0.000 1.865 34 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 34 A C 2.652 180.210 177.584 -0.042 0.000 1.191 34 A CA 2.351 54.358 52.037 -0.050 0.000 0.623 34 A CB -0.893 18.062 19.000 -0.075 0.000 0.826 34 A HN 0.371 nan 8.150 nan 0.000 0.444 35 V N 0.773 120.661 119.914 -0.043 0.000 2.252 35 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 35 V C 2.336 178.418 176.094 -0.019 0.000 1.056 35 V CA 2.714 64.995 62.300 -0.031 0.000 1.022 35 V CB -1.228 30.581 31.823 -0.023 0.000 0.641 35 V HN 0.783 nan 8.190 nan 0.000 0.445 36 D N 0.411 120.800 120.400 -0.017 0.000 2.106 36 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 36 D C 2.088 178.381 176.300 -0.012 0.000 0.997 36 D CA 1.877 55.870 54.000 -0.011 0.000 0.834 36 D CB -0.279 40.515 40.800 -0.011 0.000 0.956 36 D HN 0.392 nan 8.370 nan 0.000 0.448 37 A N 0.374 123.185 122.820 -0.015 0.000 1.859 37 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 37 A C 2.466 180.043 177.584 -0.012 0.000 1.209 37 A CA 1.982 54.011 52.037 -0.013 0.000 0.639 37 A CB -1.312 17.678 19.000 -0.017 0.000 0.835 37 A HN 0.425 nan 8.150 nan 0.000 0.450 38 L N -0.638 120.576 121.223 -0.015 0.000 1.963 38 L HA -0.289 4.051 4.340 -0.000 0.000 0.220 38 L C 3.143 180.010 176.870 -0.006 0.000 1.076 38 L CA 2.533 57.366 54.840 -0.012 0.000 0.772 38 L CB -1.166 40.883 42.059 -0.016 0.000 0.892 38 L HN 0.767 nan 8.230 nan 0.000 0.435 39 T N -2.103 112.448 114.554 -0.005 0.000 2.643 39 T HA -0.264 4.086 4.350 -0.000 0.000 0.256 39 T C 1.946 176.645 174.700 -0.001 0.000 1.061 39 T CA 1.191 63.291 62.100 -0.001 0.000 1.163 39 T CB -0.503 68.365 68.868 -0.000 0.000 0.865 39 T HN 0.256 nan 8.240 nan 0.000 0.407 40 R N 0.386 120.885 120.500 -0.002 0.000 2.105 40 R HA -0.056 4.284 4.340 -0.000 0.000 0.239 40 R C 2.231 178.530 176.300 -0.002 0.000 1.135 40 R CA 1.625 57.724 56.100 -0.002 0.000 0.967 40 R CB -0.261 30.038 30.300 -0.002 0.000 0.861 40 R HN 0.441 nan 8.270 nan 0.000 0.442 41 I N -0.623 119.946 120.570 -0.003 0.000 2.685 41 I HA 0.069 4.239 4.170 -0.000 0.000 0.251 41 I C 2.210 178.327 176.117 -0.001 0.000 1.102 41 I CA 1.290 62.589 61.300 -0.002 0.000 1.442 41 I CB -1.154 36.844 38.000 -0.003 0.000 1.194 41 I HN 0.357 nan 8.210 nan 0.000 0.448 42 G N -0.372 108.427 108.800 -0.002 0.000 2.985 42 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.209 42 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.209 42 G C 0.817 175.718 174.900 0.002 0.000 1.165 42 G CA 0.103 45.203 45.100 -0.000 0.000 0.776 42 G HN 0.359 nan 8.290 nan 0.000 0.541 43 Q N -1.525 118.276 119.800 0.002 0.000 2.452 43 Q HA -0.169 4.171 4.340 -0.000 0.000 0.248 43 Q C 0.445 176.447 176.000 0.005 0.000 0.874 43 Q CA 0.425 56.229 55.803 0.003 0.000 1.208 43 Q CB -2.172 26.567 28.738 0.003 0.000 1.569 43 Q HN 0.279 nan 8.270 nan 0.000 0.579 44 V N 1.360 121.277 119.914 0.005 0.000 2.529 44 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 44 V C 0.899 176.999 176.094 0.009 0.000 1.028 44 V CA -0.073 62.232 62.300 0.009 0.000 1.074 44 V CB 1.118 32.946 31.823 0.009 0.000 0.958 44 V HN 0.035 nan 8.190 nan 0.000 0.481 45 K N 4.726 125.133 120.400 0.012 0.000 2.379 45 K HA 0.059 4.379 4.320 -0.000 0.000 0.284 45 K C 1.002 177.612 176.600 0.016 0.000 1.044 45 K CA -0.105 56.189 56.287 0.012 0.000 0.974 45 K CB 0.677 33.184 32.500 0.012 0.000 0.962 45 K HN 0.848 nan 8.250 nan 0.000 0.474 46 D N 1.900 122.309 120.400 0.015 0.000 2.338 46 D HA -0.112 4.528 4.640 -0.000 0.000 0.239 46 D C -0.004 176.311 176.300 0.024 0.000 1.095 46 D CA 0.206 54.216 54.000 0.017 0.000 0.888 46 D CB -0.004 40.804 40.800 0.013 0.000 0.899 46 D HN 0.565 nan 8.370 nan 0.000 0.525 47 D N -1.199 119.216 120.400 0.025 0.000 2.398 47 D HA 0.007 4.647 4.640 -0.000 0.000 0.210 47 D C 1.014 177.339 176.300 0.042 0.000 1.094 47 D CA -0.358 53.661 54.000 0.031 0.000 0.839 47 D CB -0.011 40.803 40.800 0.024 0.000 0.963 47 D HN -0.124 nan 8.370 nan 0.000 0.506 48 N N 0.305 119.031 118.700 0.044 0.000 2.254 48 N HA 0.173 4.912 4.740 -0.000 0.000 0.190 48 N C -0.115 175.449 175.510 0.091 0.000 1.107 48 N CA 0.050 53.139 53.050 0.064 0.000 0.869 48 N CB 1.175 39.690 38.487 0.047 0.000 0.983 48 N HN 0.327 nan 8.380 nan 0.000 0.487 49 I N 1.446 122.051 120.570 0.059 0.000 2.315 49 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 49 I C 0.359 176.499 176.117 0.039 0.000 1.006 49 I CA -0.238 61.084 61.300 0.036 0.000 1.265 49 I CB 1.286 39.290 38.000 0.008 0.000 1.387 49 I HN -0.114 nan 8.210 nan 0.000 0.475 50 T N 4.385 118.948 114.554 0.015 0.000 2.841 50 T HA 0.659 5.009 4.350 -0.000 0.000 0.283 50 T C -0.821 173.820 174.700 -0.099 0.000 1.000 50 T CA -0.632 61.469 62.100 0.001 0.000 0.977 50 T CB 1.775 70.699 68.868 0.094 0.000 0.979 50 T HN 0.184 nan 8.240 nan 0.000 0.446 51 V N 4.233 124.105 119.914 -0.070 0.000 2.409 51 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 51 V C -0.471 175.547 176.094 -0.125 0.000 1.020 51 V CA -0.702 61.511 62.300 -0.146 0.000 0.848 51 V CB 1.744 33.493 31.823 -0.124 0.000 0.990 51 V HN 0.905 nan 8.190 nan 0.000 0.430 52 V N 4.372 124.163 119.914 -0.205 0.000 2.350 52 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 52 V C -0.847 175.163 176.094 -0.139 0.000 1.014 52 V CA -0.794 61.448 62.300 -0.097 0.000 0.831 52 V CB 1.328 33.106 31.823 -0.075 0.000 1.000 52 V HN 0.891 nan 8.190 nan 0.000 0.433 53 W N 5.089 126.382 121.300 -0.012 0.000 2.388 53 W HA 0.551 5.211 4.660 -0.000 0.000 0.308 53 W C 0.260 176.784 176.519 0.008 0.000 1.263 53 W CA -0.473 56.872 57.345 0.001 0.000 1.286 53 W CB 1.130 30.595 29.460 0.008 0.000 1.294 53 W HN 0.531 nan 8.180 nan 0.000 0.493 54 V N 3.039 123.067 119.914 0.190 0.000 2.834 54 V HA 0.529 4.649 4.120 -0.000 0.000 0.313 54 V C -1.524 174.686 176.094 0.193 0.000 1.060 54 V CA -2.319 60.071 62.300 0.151 0.000 0.989 54 V CB 1.617 33.488 31.823 0.081 0.000 1.041 54 V HN 0.308 nan 8.190 nan 0.000 0.459 55 P HA 0.067 nan 4.420 nan 0.000 0.210 55 P C 0.740 178.175 177.300 0.225 0.000 1.191 55 P CA 1.572 64.773 63.100 0.168 0.000 0.917 55 P CB -0.018 31.753 31.700 0.119 0.000 0.778 56 G N -1.772 107.163 108.800 0.226 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 0.964 175.990 174.900 0.212 0.000 1.189 56 G CA 0.131 45.406 45.100 0.290 0.000 0.956 56 G HN 0.209 nan 8.290 nan 0.000 0.491 57 A N -0.320 122.611 122.820 0.184 0.000 2.066 57 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 57 A C 1.861 179.516 177.584 0.118 0.000 1.157 57 A CA 1.227 53.321 52.037 0.094 0.000 0.670 57 A CB -0.566 18.453 19.000 0.031 0.000 0.804 57 A HN 0.746 nan 8.150 nan 0.000 0.453 58 Y N 1.486 121.811 120.300 0.042 0.000 2.403 58 Y HA -0.162 4.388 4.550 0.000 0.000 0.291 58 Y C 1.902 177.822 175.900 0.034 0.000 1.143 58 Y CA 1.791 59.909 58.100 0.031 0.000 1.257 58 Y CB 0.138 38.628 38.460 0.050 0.000 0.984 58 Y HN 0.439 nan 8.280 nan 0.000 0.550 59 E N -0.195 120.024 120.200 0.032 0.000 2.318 59 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 59 E C 2.345 178.905 176.600 -0.066 0.000 0.998 59 E CA 0.436 56.811 56.400 -0.042 0.000 0.859 59 E CB -0.581 29.150 29.700 0.051 0.000 0.812 59 E HN 0.500 nan 8.360 nan 0.000 0.492 60 L N 1.085 122.281 121.223 -0.047 0.000 2.054 60 L HA -0.232 4.108 4.340 -0.000 0.000 0.220 60 L C -0.445 176.383 176.870 -0.071 0.000 1.081 60 L CA 2.054 56.858 54.840 -0.059 0.000 0.780 60 L CB -1.989 40.033 42.059 -0.062 0.000 0.893 60 L HN 0.148 nan 8.230 nan 0.000 0.438 61 P HA -0.220 nan 4.420 nan 0.000 0.208 61 P C 2.002 179.259 177.300 -0.072 0.000 1.195 61 P CA 1.247 64.299 63.100 -0.080 0.000 0.927 61 P CB -0.041 31.590 31.700 -0.115 0.000 0.778 62 L N -1.008 120.160 121.223 -0.090 0.000 2.030 62 L HA -0.348 3.992 4.340 -0.000 0.000 0.222 62 L C 2.231 179.079 176.870 -0.037 0.000 1.082 62 L CA 2.481 57.285 54.840 -0.059 0.000 0.785 62 L CB -1.147 40.876 42.059 -0.060 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.616 122.181 122.820 -0.038 0.000 1.865 63 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 63 A C 2.309 179.868 177.584 -0.041 0.000 1.191 63 A CA 2.809 54.828 52.037 -0.031 0.000 0.623 63 A CB -1.130 17.849 19.000 -0.034 0.000 0.826 63 A HN 0.635 nan 8.150 nan 0.000 0.444 64 T N -2.077 112.445 114.554 -0.053 0.000 2.904 64 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 64 T C 1.722 176.407 174.700 -0.026 0.000 1.059 64 T CA 1.580 63.647 62.100 -0.056 0.000 1.137 64 T CB -0.324 68.509 68.868 -0.060 0.000 0.879 64 T HN 0.627 nan 8.240 nan 0.000 0.467 65 E N 1.438 121.625 120.200 -0.021 0.000 2.033 65 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 65 E C 2.529 179.135 176.600 0.010 0.000 1.011 65 E CA 1.336 57.731 56.400 -0.007 0.000 0.815 65 E CB -0.672 29.019 29.700 -0.015 0.000 0.755 65 E HN 0.621 nan 8.360 nan 0.000 0.451 66 A N 1.436 124.262 122.820 0.010 0.000 1.881 66 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 66 A C 2.315 179.935 177.584 0.060 0.000 1.215 66 A CA 2.117 54.171 52.037 0.028 0.000 0.648 66 A CB -1.134 17.882 19.000 0.026 0.000 0.832 66 A HN 0.404 nan 8.150 nan 0.000 0.455 67 L N -1.348 119.912 121.223 0.061 0.000 2.079 67 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 67 L C 3.059 180.045 176.870 0.193 0.000 1.081 67 L CA 1.268 56.192 54.840 0.140 0.000 0.752 67 L CB -0.684 41.352 42.059 -0.038 0.000 0.896 67 L HN 0.512 nan 8.230 nan 0.000 0.433 68 A N -0.378 122.498 122.820 0.094 0.000 1.898 68 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 68 A C 2.309 179.931 177.584 0.064 0.000 1.183 68 A CA 0.880 52.967 52.037 0.084 0.000 0.622 68 A CB -0.176 18.849 19.000 0.042 0.000 0.824 68 A HN 0.170 nan 8.150 nan 0.000 0.444 69 K N 0.414 120.842 120.400 0.047 0.000 2.103 69 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 69 K C 2.272 178.891 176.600 0.031 0.000 1.048 69 K CA 1.390 57.695 56.287 0.031 0.000 0.930 69 K CB -0.710 31.804 32.500 0.023 0.000 0.716 69 K HN 0.516 nan 8.250 nan 0.000 0.444 70 S N 0.068 115.797 115.700 0.049 0.000 2.402 70 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 70 S C 1.658 176.253 174.600 -0.008 0.000 1.030 70 S CA 2.165 60.383 58.200 0.030 0.000 1.003 70 S CB -0.438 62.805 63.200 0.070 0.000 0.813 70 S HN 0.557 nan 8.310 nan 0.000 0.477 71 G N -0.049 108.756 108.800 0.009 0.000 2.220 71 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.269 71 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.269 71 G C 1.027 175.873 174.900 -0.090 0.000 0.977 71 G CA 1.243 46.331 45.100 -0.020 0.000 0.634 71 G HN 1.169 nan 8.290 nan 0.000 0.539 72 K N -1.095 119.182 120.400 -0.204 0.000 2.362 72 K HA 0.373 4.693 4.320 -0.000 0.000 0.200 72 K C 0.777 177.025 176.600 -0.588 0.000 1.046 72 K CA 1.540 57.547 56.287 -0.466 0.000 0.952 72 K CB -0.300 31.775 32.500 -0.709 0.000 0.753 72 K HN 0.750 nan 8.250 nan 0.000 0.466 73 Y N -0.582 119.713 120.300 -0.007 0.000 2.485 73 Y HA 0.328 4.878 4.550 0.000 0.000 0.345 73 Y C 0.636 176.531 175.900 -0.009 0.000 0.998 73 Y CA -1.521 56.574 58.100 -0.009 0.000 1.059 73 Y CB 2.217 40.670 38.460 -0.013 0.000 1.234 73 Y HN 0.023 nan 8.280 nan 0.000 0.461 74 D N 1.142 121.631 120.400 0.148 0.000 2.333 74 D HA 0.295 4.935 4.640 -0.000 0.000 0.208 74 D C 0.074 176.413 176.300 0.066 0.000 0.984 74 D CA 0.785 54.831 54.000 0.077 0.000 0.873 74 D CB 0.570 41.400 40.800 0.051 0.000 0.935 74 D HN 0.532 nan 8.370 nan 0.000 0.521 75 A N -0.043 122.824 122.820 0.077 0.000 2.590 75 A HA 0.466 4.786 4.320 -0.000 0.000 0.294 75 A C -1.554 176.026 177.584 -0.005 0.000 1.046 75 A CA -0.608 51.448 52.037 0.032 0.000 0.684 75 A CB 1.277 20.286 19.000 0.016 0.000 1.279 75 A HN -0.108 nan 8.150 nan 0.000 0.415 76 V N 1.194 121.088 119.914 -0.034 0.000 2.487 76 V HA 0.552 4.672 4.120 -0.000 0.000 0.298 76 V C -0.320 175.728 176.094 -0.077 0.000 1.028 76 V CA -0.656 61.590 62.300 -0.090 0.000 0.860 76 V CB 1.642 33.406 31.823 -0.099 0.000 0.991 76 V HN 0.774 nan 8.190 nan 0.000 0.427 77 V N 3.929 123.780 119.914 -0.104 0.000 2.407 77 V HA 0.705 4.825 4.120 -0.000 0.000 0.278 77 V C 0.515 176.530 176.094 -0.132 0.000 1.037 77 V CA -0.373 61.868 62.300 -0.099 0.000 0.900 77 V CB 1.517 33.280 31.823 -0.100 0.000 0.983 77 V HN 0.989 nan 8.190 nan 0.000 0.459 78 A N 6.413 129.157 122.820 -0.126 0.000 2.258 78 A HA 0.802 5.122 4.320 -0.000 0.000 0.316 78 A C -1.008 176.451 177.584 -0.209 0.000 1.279 78 A CA -0.393 51.548 52.037 -0.160 0.000 0.876 78 A CB 0.384 19.306 19.000 -0.129 0.000 1.170 78 A HN 0.604 nan 8.150 nan 0.000 0.520 79 L N 2.232 123.328 121.223 -0.211 0.000 2.322 79 L HA 0.883 5.223 4.340 -0.000 0.000 0.281 79 L C 0.556 177.313 176.870 -0.187 0.000 1.014 79 L CA 0.139 54.853 54.840 -0.209 0.000 0.815 79 L CB 1.578 43.513 42.059 -0.207 0.000 1.247 79 L HN 0.970 nan 8.230 nan 0.000 0.421 80 G N 0.946 109.640 108.800 -0.177 0.000 2.489 80 G HA2 0.525 4.485 3.960 -0.000 0.000 0.291 80 G HA3 0.525 4.485 3.960 -0.000 0.000 0.291 80 G C -1.609 173.224 174.900 -0.113 0.000 1.487 80 G CA -0.439 44.589 45.100 -0.120 0.000 0.795 80 G HN 0.369 nan 8.290 nan 0.000 0.513 81 T N -0.089 114.423 114.554 -0.070 0.000 2.861 81 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 81 T C -0.871 173.786 174.700 -0.072 0.000 1.003 81 T CA -0.332 61.734 62.100 -0.057 0.000 0.977 81 T CB 1.774 70.628 68.868 -0.022 0.000 0.996 81 T HN 0.667 nan 8.240 nan 0.000 0.448 82 V N 5.283 125.183 119.914 -0.023 0.000 2.398 82 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 82 V C -0.310 175.894 176.094 0.183 0.000 1.014 82 V CA -0.730 61.580 62.300 0.016 0.000 0.838 82 V CB 0.996 32.797 31.823 -0.037 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.871 124.506 120.570 0.109 0.000 2.385 83 I HA 0.473 4.643 4.170 -0.000 0.000 0.294 83 I C 0.733 176.922 176.117 0.120 0.000 0.988 83 I CA -0.579 60.780 61.300 0.099 0.000 1.265 83 I CB 1.293 39.294 38.000 0.002 0.000 1.388 83 I HN 0.557 nan 8.210 nan 0.000 0.480 84 R N 3.969 124.374 120.500 -0.158 0.000 2.489 84 R HA 0.325 4.665 4.340 -0.000 0.000 0.287 84 R C 0.159 176.378 176.300 -0.135 0.000 1.053 84 R CA 0.181 56.032 56.100 -0.414 0.000 1.036 84 R CB 0.614 30.348 30.300 -0.945 0.000 0.966 84 R HN 0.885 nan 8.270 nan 0.000 0.432 85 G N 1.358 110.145 108.800 -0.022 0.000 2.990 85 G HA2 0.325 4.285 3.960 -0.000 0.000 0.208 85 G HA3 0.325 4.285 3.960 -0.000 0.000 0.208 85 G C 0.555 175.454 174.900 -0.001 0.000 1.334 85 G CA -0.288 44.819 45.100 0.012 0.000 1.024 85 G HN 0.673 nan 8.290 nan 0.000 0.574 86 G N -1.123 107.688 108.800 0.019 0.000 2.484 86 G HA2 0.259 4.219 3.960 -0.000 0.000 0.218 86 G HA3 0.259 4.219 3.960 -0.000 0.000 0.218 86 G C 0.973 175.893 174.900 0.033 0.000 1.130 86 G CA 1.737 46.845 45.100 0.014 0.000 0.784 86 G HN 0.967 nan 8.290 nan 0.000 0.543 87 T N -3.789 110.806 114.554 0.069 0.000 2.938 87 T HA 0.632 4.982 4.350 -0.000 0.000 0.285 87 T C 1.005 175.788 174.700 0.138 0.000 1.028 87 T CA 0.066 62.226 62.100 0.100 0.000 1.005 87 T CB 1.951 70.890 68.868 0.118 0.000 1.157 87 T HN 0.200 nan 8.240 nan 0.000 0.550 88 A N -0.560 122.349 122.820 0.149 0.000 2.302 88 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 88 A C 1.792 179.470 177.584 0.155 0.000 1.243 88 A CA 0.202 52.309 52.037 0.116 0.000 0.856 88 A CB -1.436 17.600 19.000 0.060 0.000 0.893 88 A HN 1.047 nan 8.150 nan 0.000 0.491 89 H N -0.747 118.421 119.070 0.165 0.000 2.387 89 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 89 H C 1.738 177.142 175.328 0.128 0.000 1.099 89 H CA 2.163 58.321 56.048 0.183 0.000 1.315 89 H CB -0.223 29.620 29.762 0.136 0.000 1.380 89 H HN 0.619 nan 8.280 nan 0.000 0.513 90 F N 1.944 121.904 119.950 0.017 0.000 2.115 90 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 90 F C 2.420 178.133 175.800 -0.145 0.000 1.092 90 F CA 2.143 60.107 58.000 -0.061 0.000 1.245 90 F CB -0.301 38.682 39.000 -0.027 0.000 0.995 90 F HN 0.152 nan 8.300 nan 0.000 0.481 91 E N -0.470 119.594 120.200 -0.226 0.000 2.058 91 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 91 E C 1.963 178.257 176.600 -0.510 0.000 0.997 91 E CA 2.132 58.252 56.400 -0.467 0.000 0.801 91 E CB -0.516 28.832 29.700 -0.588 0.000 0.746 91 E HN 0.629 nan 8.360 nan 0.000 0.450 92 Y N -1.098 119.086 120.300 -0.194 0.000 2.365 92 Y HA -0.025 4.525 4.550 -0.000 0.000 0.293 92 Y C 2.116 177.906 175.900 -0.184 0.000 1.119 92 Y CA 0.425 58.425 58.100 -0.165 0.000 1.203 92 Y CB -0.484 37.883 38.460 -0.154 0.000 1.026 92 Y HN -0.074 nan 8.280 nan 0.000 0.549 93 V N 0.087 119.883 119.914 -0.197 0.000 2.223 93 V HA -0.308 3.812 4.120 -0.000 0.000 0.244 93 V C 2.572 178.624 176.094 -0.070 0.000 1.045 93 V CA 1.981 64.204 62.300 -0.128 0.000 1.000 93 V CB -1.425 30.250 31.823 -0.247 0.000 0.635 93 V HN 0.398 nan 8.190 nan 0.000 0.445 94 A N 0.324 122.980 122.820 -0.274 0.000 1.978 94 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 94 A C 2.297 179.818 177.584 -0.105 0.000 1.170 94 A CA 2.080 53.977 52.037 -0.233 0.000 0.636 94 A CB -1.156 17.528 19.000 -0.526 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.448 95 G N -0.583 108.143 108.800 -0.124 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 1.529 176.447 174.900 0.030 0.000 1.217 95 G CA 0.945 46.018 45.100 -0.045 0.000 0.799 95 G HN 0.738 nan 8.290 nan 0.000 0.538 96 G N 0.581 109.443 108.800 0.105 0.000 2.527 96 G HA2 0.145 4.105 3.960 -0.000 0.000 0.219 96 G HA3 0.145 4.105 3.960 -0.000 0.000 0.219 96 G C 1.644 176.577 174.900 0.055 0.000 1.117 96 G CA 1.520 46.702 45.100 0.136 0.000 0.759 96 G HN 0.686 nan 8.290 nan 0.000 0.556 97 A N 0.259 123.124 122.820 0.076 0.000 1.901 97 A HA 0.236 4.556 4.320 -0.000 0.000 0.210 97 A C 2.536 180.208 177.584 0.147 0.000 1.208 97 A CA 1.578 53.659 52.037 0.073 0.000 0.644 97 A CB -0.697 18.356 19.000 0.089 0.000 0.863 97 A HN 0.374 nan 8.150 nan 0.000 0.454 98 S N 0.592 116.392 115.700 0.166 0.000 2.359 98 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 98 S C 1.751 176.323 174.600 -0.046 0.000 1.035 98 S CA 2.123 60.347 58.200 0.040 0.000 1.018 98 S CB -0.651 62.422 63.200 -0.212 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.321 119.001 118.700 -0.033 0.000 2.250 99 N HA 0.088 4.828 4.740 -0.000 0.000 0.181 99 N C 2.041 177.539 175.510 -0.021 0.000 1.017 99 N CA 0.727 53.754 53.050 -0.037 0.000 0.866 99 N CB -0.587 37.885 38.487 -0.025 0.000 0.985 99 N HN 0.491 nan 8.380 nan 0.000 0.429 100 G N 1.812 110.603 108.800 -0.015 0.000 2.514 100 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 100 G C 1.425 176.316 174.900 -0.016 0.000 1.198 100 G CA 0.699 45.779 45.100 -0.033 0.000 0.780 100 G HN 0.123 nan 8.290 nan 0.000 0.565 101 L N 0.746 121.979 121.223 0.016 0.000 2.012 101 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 101 L C 3.481 180.365 176.870 0.022 0.000 1.073 101 L CA 1.255 56.118 54.840 0.038 0.000 0.748 101 L CB -0.535 41.600 42.059 0.127 0.000 0.891 101 L HN 0.333 nan 8.230 nan 0.000 0.431 102 A N -0.962 121.860 122.820 0.003 0.000 1.908 102 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 102 A C 2.535 180.108 177.584 -0.019 0.000 1.181 102 A CA 2.181 54.204 52.037 -0.024 0.000 0.627 102 A CB -0.767 18.193 19.000 -0.068 0.000 0.818 102 A HN 0.401 nan 8.150 nan 0.000 0.445 103 S N -0.659 115.029 115.700 -0.019 0.000 2.351 103 S HA -0.154 4.316 4.470 -0.000 0.000 0.220 103 S C 1.940 176.533 174.600 -0.011 0.000 1.035 103 S CA 1.727 59.917 58.200 -0.016 0.000 1.031 103 S CB -0.651 62.539 63.200 -0.017 0.000 0.928 103 S HN 0.334 nan 8.310 nan 0.000 0.433 104 V N 2.460 122.368 119.914 -0.010 0.000 2.250 104 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 104 V C 2.848 178.941 176.094 -0.001 0.000 1.065 104 V CA 2.202 64.498 62.300 -0.006 0.000 1.039 104 V CB -1.494 30.324 31.823 -0.009 0.000 0.647 104 V HN 0.656 nan 8.190 nan 0.000 0.446 105 A N -0.866 121.954 122.820 0.001 0.000 1.883 105 A HA -0.350 3.970 4.320 -0.000 0.000 0.217 105 A C 2.269 179.853 177.584 0.000 0.000 1.186 105 A CA 2.368 54.407 52.037 0.003 0.000 0.624 105 A CB -0.644 18.359 19.000 0.005 0.000 0.822 105 A HN 0.666 nan 8.150 nan 0.000 0.444 106 Q N -0.682 119.115 119.800 -0.004 0.000 2.124 106 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 106 Q C 1.091 177.089 176.000 -0.004 0.000 0.977 106 Q CA 1.946 57.746 55.803 -0.006 0.000 0.850 106 Q CB -0.139 28.593 28.738 -0.011 0.000 0.901 106 Q HN 0.633 nan 8.270 nan 0.000 0.429 107 D N -0.203 120.195 120.400 -0.003 0.000 2.162 107 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 107 D C 2.033 178.334 176.300 0.002 0.000 0.964 107 D CA 1.521 55.520 54.000 -0.002 0.000 0.847 107 D CB -0.281 40.517 40.800 -0.002 0.000 0.988 107 D HN 0.351 nan 8.370 nan 0.000 0.480 108 S N -0.462 115.240 115.700 0.004 0.000 2.489 108 S HA 0.144 4.614 4.470 -0.000 0.000 0.228 108 S C 1.931 176.536 174.600 0.009 0.000 0.995 108 S CA 1.010 59.215 58.200 0.009 0.000 0.934 108 S CB -0.120 63.088 63.200 0.014 0.000 0.771 108 S HN 0.329 nan 8.310 nan 0.000 0.522 109 G N 0.487 109.291 108.800 0.006 0.000 2.196 109 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.268 109 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.268 109 G C 0.146 175.052 174.900 0.010 0.000 0.975 109 G CA 0.420 45.524 45.100 0.006 0.000 0.648 109 G HN 0.792 nan 8.290 nan 0.000 0.538 110 V N 1.876 121.799 119.914 0.015 0.000 2.583 110 V HA 0.416 4.536 4.120 -0.000 0.000 0.287 110 V C -1.505 174.599 176.094 0.015 0.000 1.051 110 V CA -1.445 60.867 62.300 0.020 0.000 1.010 110 V CB 1.374 33.216 31.823 0.031 0.000 0.988 110 V HN 0.101 nan 8.190 nan 0.000 0.478 111 P HA 0.224 nan 4.420 nan 0.000 0.271 111 P C -0.855 176.451 177.300 0.010 0.000 1.220 111 P CA 0.020 63.127 63.100 0.012 0.000 0.768 111 P CB 0.640 32.347 31.700 0.011 0.000 0.848 112 V N 3.052 122.974 119.914 0.014 0.000 2.448 112 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 112 V C 0.220 176.336 176.094 0.036 0.000 1.025 112 V CA -0.906 61.404 62.300 0.015 0.000 0.859 112 V CB 1.571 33.407 31.823 0.021 0.000 0.988 112 V HN 0.599 nan 8.190 nan 0.000 0.431 113 A N 4.380 127.213 122.820 0.023 0.000 2.274 113 A HA 0.682 5.002 4.320 -0.000 0.000 0.309 113 A C -0.731 176.894 177.584 0.069 0.000 1.226 113 A CA -0.293 51.768 52.037 0.040 0.000 0.853 113 A CB 0.181 19.182 19.000 0.001 0.000 1.146 113 A HN 0.798 nan 8.150 nan 0.000 0.518 114 F N 3.700 123.628 119.950 -0.036 0.000 2.499 114 F HA 0.490 5.017 4.527 -0.000 0.000 0.353 114 F C 1.012 176.792 175.800 -0.034 0.000 1.196 114 F CA -0.413 57.565 58.000 -0.037 0.000 1.244 114 F CB 0.380 39.361 39.000 -0.032 0.000 1.577 114 F HN 0.510 nan 8.300 nan 0.000 0.614 115 G N 5.052 113.668 108.800 -0.306 0.000 4.198 115 G HA2 0.445 4.405 3.960 -0.000 0.000 0.282 115 G HA3 0.445 4.405 3.960 -0.000 0.000 0.282 115 G C -1.137 173.507 174.900 -0.426 0.000 1.262 115 G CA -0.290 44.645 45.100 -0.274 0.000 1.473 115 G HN 0.346 nan 8.290 nan 0.000 0.624 116 V N 1.835 121.277 119.914 -0.786 0.000 2.378 116 V HA 0.360 4.480 4.120 -0.000 0.000 0.288 116 V C 0.390 176.287 176.094 -0.329 0.000 1.016 116 V CA -0.965 60.949 62.300 -0.642 0.000 0.840 116 V CB 1.466 32.731 31.823 -0.929 0.000 0.994 116 V HN 0.302 nan 8.190 nan 0.000 0.431 117 L N 4.674 125.807 121.223 -0.149 0.000 2.453 117 L HA 0.392 4.732 4.340 -0.000 0.000 0.272 117 L C 0.528 177.417 176.870 0.031 0.000 1.182 117 L CA 0.267 55.090 54.840 -0.029 0.000 0.858 117 L CB 1.015 43.067 42.059 -0.012 0.000 1.120 117 L HN 0.833 nan 8.230 nan 0.000 0.474 118 T N -1.464 113.157 114.554 0.112 0.000 3.226 118 T HA 0.352 4.702 4.350 -0.000 0.000 0.378 118 T C -0.056 174.793 174.700 0.247 0.000 1.380 118 T CA -0.838 61.398 62.100 0.225 0.000 1.396 118 T CB 0.616 69.620 68.868 0.227 0.000 1.044 118 T HN 0.671 nan 8.240 nan 0.000 0.586 119 T N -0.823 113.839 114.554 0.181 0.000 2.922 119 T HA 0.581 4.931 4.350 -0.000 0.000 0.281 119 T C 0.549 175.213 174.700 -0.060 0.000 1.005 119 T CA -0.835 61.299 62.100 0.057 0.000 0.982 119 T CB 1.875 70.761 68.868 0.030 0.000 1.158 119 T HN 0.134 nan 8.240 nan 0.000 0.566 120 E N 0.276 120.415 120.200 -0.101 0.000 2.307 120 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 120 E C 0.838 177.367 176.600 -0.118 0.000 0.975 120 E CA 0.372 56.667 56.400 -0.175 0.000 0.878 120 E CB 0.356 29.973 29.700 -0.138 0.000 0.845 120 E HN 0.768 nan 8.360 nan 0.000 0.488 121 S N -0.650 115.010 115.700 -0.066 0.000 2.627 121 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 121 S C 0.779 175.364 174.600 -0.025 0.000 1.127 121 S CA -0.703 57.470 58.200 -0.046 0.000 0.863 121 S CB 1.064 64.241 63.200 -0.038 0.000 1.121 121 S HN -0.150 nan 8.310 nan 0.000 0.479 122 I N 1.152 121.707 120.570 -0.024 0.000 2.286 122 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 122 I C 2.645 178.763 176.117 0.002 0.000 1.115 122 I CA 1.759 63.050 61.300 -0.014 0.000 1.392 122 I CB -0.896 37.081 38.000 -0.038 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.212 121.409 120.200 -0.005 0.000 2.049 123 E HA -0.294 4.056 4.350 -0.000 0.000 0.198 123 E C 2.159 178.766 176.600 0.013 0.000 1.007 123 E CA 1.911 58.314 56.400 0.005 0.000 0.809 123 E CB -0.310 29.388 29.700 -0.004 0.000 0.749 123 E HN 0.574 nan 8.360 nan 0.000 0.450 124 Q N -0.436 119.368 119.800 0.006 0.000 2.124 124 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 124 Q C 2.262 178.276 176.000 0.022 0.000 0.977 124 Q CA 1.369 57.179 55.803 0.011 0.000 0.850 124 Q CB -0.246 28.494 28.738 0.004 0.000 0.901 124 Q HN 0.451 nan 8.270 nan 0.000 0.429 125 A N 1.255 124.090 122.820 0.026 0.000 1.902 125 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 125 A C 2.008 179.621 177.584 0.049 0.000 1.181 125 A CA 1.206 53.266 52.037 0.037 0.000 0.623 125 A CB -0.598 18.427 19.000 0.042 0.000 0.818 125 A HN 0.294 nan 8.150 nan 0.000 0.443 126 I N 0.008 120.615 120.570 0.062 0.000 2.335 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 126 I C 2.151 178.298 176.117 0.048 0.000 1.129 126 I CA 1.557 62.903 61.300 0.077 0.000 1.402 126 I CB -1.593 36.461 38.000 0.090 0.000 1.069 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.845 121.066 120.200 0.035 0.000 2.150 127 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 127 E C 1.939 178.552 176.600 0.021 0.000 0.985 127 E CA 0.857 57.272 56.400 0.025 0.000 0.814 127 E CB 0.004 29.715 29.700 0.020 0.000 0.752 127 E HN 0.484 nan 8.360 nan 0.000 0.466 128 R N -0.486 120.027 120.500 0.022 0.000 2.362 128 R HA 0.228 4.568 4.340 -0.000 0.000 0.227 128 R C 0.808 177.113 176.300 0.010 0.000 0.905 128 R CA 0.202 56.311 56.100 0.015 0.000 1.067 128 R CB 0.857 31.167 30.300 0.017 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.643 123.473 122.820 0.015 0.000 2.684 129 A HA 0.446 4.766 4.320 -0.000 0.000 0.288 129 A C 0.771 178.356 177.584 0.002 0.000 1.337 129 A CA 0.209 52.251 52.037 0.008 0.000 0.946 129 A CB 0.022 19.035 19.000 0.023 0.000 1.093 129 A HN 0.300 nan 8.150 nan 0.000 0.543 130 G N -0.671 108.131 108.800 0.002 0.000 2.245 130 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.130 130 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.130 130 G C 0.235 175.138 174.900 0.005 0.000 1.040 130 G CA 0.567 45.667 45.100 -0.001 0.000 0.713 130 G HN 1.384 nan 8.290 nan 0.000 0.488 131 T N -3.255 111.304 114.554 0.010 0.000 2.442 131 T HA 0.513 4.863 4.350 -0.000 0.000 0.196 131 T C 1.553 176.259 174.700 0.010 0.000 0.744 131 T CA 0.640 62.747 62.100 0.012 0.000 1.320 131 T CB 0.412 69.291 68.868 0.019 0.000 1.899 131 T HN 0.062 nan 8.240 nan 0.000 0.464 132 K N 1.396 121.804 120.400 0.012 0.000 2.077 132 K HA -0.049 4.271 4.320 -0.000 0.000 0.213 132 K C 1.814 178.420 176.600 0.009 0.000 1.051 132 K CA 1.807 58.100 56.287 0.010 0.000 0.929 132 K CB -0.600 31.907 32.500 0.011 0.000 0.715 132 K HN 0.599 nan 8.250 nan 0.000 0.451 133 A N 1.071 123.897 122.820 0.010 0.000 2.797 133 A HA 0.422 4.742 4.320 -0.000 0.000 0.287 133 A C 0.696 178.285 177.584 0.008 0.000 1.369 133 A CA 0.333 52.376 52.037 0.010 0.000 0.968 133 A CB -0.702 18.305 19.000 0.013 0.000 1.069 133 A HN 0.438 nan 8.150 nan 0.000 0.571 134 G N 0.407 109.211 108.800 0.006 0.000 2.569 134 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.259 134 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.259 134 G C -0.225 174.676 174.900 0.001 0.000 1.263 134 G CA 0.045 45.147 45.100 0.003 0.000 0.928 134 G HN 0.815 nan 8.290 nan 0.000 0.572 135 N N 0.464 119.162 118.700 -0.003 0.000 2.617 135 N HA 0.268 5.008 4.740 -0.000 0.000 0.263 135 N C 1.127 176.628 175.510 -0.015 0.000 1.074 135 N CA -0.481 52.564 53.050 -0.009 0.000 0.841 135 N CB 1.161 39.640 38.487 -0.013 0.000 1.221 135 N HN 0.559 nan 8.380 nan 0.000 0.529 136 K N 1.063 121.453 120.400 -0.016 0.000 2.286 136 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 136 K C 1.477 178.052 176.600 -0.041 0.000 1.045 136 K CA 1.219 57.492 56.287 -0.022 0.000 0.935 136 K CB 0.079 32.563 32.500 -0.026 0.000 0.737 136 K HN 0.608 nan 8.250 nan 0.000 0.460 137 G N 1.110 109.882 108.800 -0.047 0.000 2.484 137 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.215 137 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.215 137 G C 1.612 176.483 174.900 -0.048 0.000 1.219 137 G CA 1.049 46.113 45.100 -0.060 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.492 123.291 122.820 -0.035 0.000 1.978 138 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 138 A C 2.176 179.747 177.584 -0.021 0.000 1.170 138 A CA 2.140 54.160 52.037 -0.027 0.000 0.636 138 A CB -0.459 18.529 19.000 -0.020 0.000 0.810 138 A HN 0.549 nan 8.150 nan 0.000 0.448 139 E N -0.132 120.057 120.200 -0.017 0.000 2.072 139 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 139 E C 2.122 178.717 176.600 -0.009 0.000 0.985 139 E CA 0.958 57.353 56.400 -0.009 0.000 0.801 139 E CB -0.257 29.442 29.700 -0.002 0.000 0.750 139 E HN 0.526 nan 8.360 nan 0.000 0.452 140 A N 1.307 124.115 122.820 -0.019 0.000 1.902 140 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 140 A C 2.408 179.977 177.584 -0.024 0.000 1.181 140 A CA 1.710 53.735 52.037 -0.020 0.000 0.623 140 A CB -0.761 18.210 19.000 -0.049 0.000 0.818 140 A HN 0.420 nan 8.150 nan 0.000 0.443 141 A N -0.519 122.281 122.820 -0.033 0.000 1.883 141 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 141 A C 2.033 179.606 177.584 -0.018 0.000 1.186 141 A CA 1.823 53.841 52.037 -0.032 0.000 0.624 141 A CB -0.581 18.397 19.000 -0.036 0.000 0.822 141 A HN 0.396 nan 8.150 nan 0.000 0.444 142 L N 0.394 121.609 121.223 -0.013 0.000 2.017 142 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 142 L C 2.994 179.863 176.870 -0.002 0.000 1.073 142 L CA 2.593 57.429 54.840 -0.006 0.000 0.745 142 L CB -1.394 40.662 42.059 -0.005 0.000 0.894 142 L HN 0.662 nan 8.230 nan 0.000 0.432 143 T N -3.586 110.969 114.554 0.001 0.000 2.929 143 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 143 T C 1.873 176.576 174.700 0.005 0.000 1.085 143 T CA 0.924 63.027 62.100 0.006 0.000 1.125 143 T CB -0.465 68.411 68.868 0.014 0.000 0.874 143 T HN 0.250 nan 8.240 nan 0.000 0.494 144 A N 2.144 124.964 122.820 -0.000 0.000 1.841 144 A HA 0.161 4.481 4.320 -0.000 0.000 0.214 144 A C 2.407 179.992 177.584 0.001 0.000 1.195 144 A CA 1.367 53.403 52.037 -0.001 0.000 0.611 144 A CB -0.965 18.028 19.000 -0.012 0.000 0.835 144 A HN 0.507 nan 8.150 nan 0.000 0.443 145 L N -0.774 120.448 121.223 -0.001 0.000 1.971 145 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 145 L C 2.724 179.596 176.870 0.003 0.000 1.072 145 L CA 2.166 57.008 54.840 0.002 0.000 0.758 145 L CB -0.789 41.270 42.059 0.000 0.000 0.889 145 L HN 0.615 nan 8.230 nan 0.000 0.433 146 E N -0.229 119.973 120.200 0.003 0.000 2.114 146 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 146 E C 2.348 178.950 176.600 0.004 0.000 1.008 146 E CA 1.524 57.926 56.400 0.003 0.000 0.810 146 E CB 0.047 29.748 29.700 0.003 0.000 0.739 146 E HN 0.291 nan 8.360 nan 0.000 0.456 147 M N 0.360 119.963 119.600 0.005 0.000 2.108 147 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 147 M C 2.340 178.644 176.300 0.006 0.000 1.066 147 M CA 1.248 56.551 55.300 0.006 0.000 1.107 147 M CB -0.849 31.756 32.600 0.007 0.000 1.356 147 M HN 0.256 nan 8.290 nan 0.000 0.406 148 I N 0.660 121.235 120.570 0.008 0.000 2.087 148 I HA -0.406 3.764 4.170 -0.000 0.000 0.240 148 I C 2.016 178.137 176.117 0.007 0.000 1.054 148 I CA 1.527 62.832 61.300 0.009 0.000 1.311 148 I CB -0.733 37.274 38.000 0.011 0.000 1.024 148 I HN 0.332 nan 8.210 nan 0.000 0.402 149 N N 0.470 119.174 118.700 0.006 0.000 2.120 149 N HA -0.119 4.621 4.740 -0.000 0.000 0.188 149 N C 1.862 177.374 175.510 0.003 0.000 1.024 149 N CA 1.108 54.161 53.050 0.004 0.000 0.852 149 N CB -0.737 37.752 38.487 0.003 0.000 1.003 149 N HN 0.161 nan 8.380 nan 0.000 0.424 150 V N 1.587 121.503 119.914 0.003 0.000 2.324 150 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 150 V C 2.333 178.428 176.094 0.002 0.000 1.060 150 V CA 1.352 63.654 62.300 0.002 0.000 1.042 150 V CB -0.569 31.256 31.823 0.002 0.000 0.650 150 V HN 0.246 nan 8.190 nan 0.000 0.450 151 L N -0.378 120.847 121.223 0.003 0.000 1.973 151 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 151 L C 2.603 179.475 176.870 0.003 0.000 1.073 151 L CA 2.078 56.920 54.840 0.003 0.000 0.746 151 L CB -0.709 41.352 42.059 0.005 0.000 0.891 151 L HN 0.263 nan 8.230 nan 0.000 0.433 152 K N 0.660 121.062 120.400 0.003 0.000 2.207 152 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 152 K C 1.380 177.981 176.600 0.002 0.000 1.046 152 K CA 1.580 57.868 56.287 0.003 0.000 0.929 152 K CB -0.135 32.367 32.500 0.003 0.000 0.720 152 K HN 0.334 nan 8.250 nan 0.000 0.463 153 A N 1.143 123.964 122.820 0.002 0.000 2.324 153 A HA 0.248 4.568 4.320 -0.000 0.000 0.240 153 A C 0.123 177.707 177.584 0.000 0.000 1.347 153 A CA -0.029 52.009 52.037 0.001 0.000 1.036 153 A CB -0.797 18.204 19.000 0.001 0.000 0.917 153 A HN 0.389 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