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_x 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 5.034 123.734 118.700 -0.001 0.000 2.524 2 N HA 0.801 5.541 4.740 0.000 0.000 0.283 2 N C -1.325 174.184 175.510 -0.001 0.000 1.142 2 N CA -0.675 52.374 53.050 -0.001 0.000 0.984 2 N CB 1.574 40.061 38.487 -0.001 0.000 1.155 2 N HN 0.635 nan 8.380 nan 0.000 0.467 3 I N 1.030 121.600 120.570 -0.001 0.000 2.730 3 I HA 0.362 4.532 4.170 0.000 0.000 0.298 3 I C -0.684 175.433 176.117 -0.000 0.000 1.089 3 I CA -1.019 60.281 61.300 -0.001 0.000 1.041 3 I CB 2.179 40.178 38.000 -0.001 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.311 125.881 120.570 -0.000 0.000 2.390 4 I HA 0.341 4.511 4.170 0.000 0.000 0.283 4 I C -0.626 175.491 176.117 0.000 0.000 1.016 4 I CA -0.676 60.624 61.300 -0.000 0.000 1.151 4 I CB 1.047 39.047 38.000 -0.000 0.000 1.293 4 I HN 0.370 nan 8.210 nan 0.000 0.458 5 K N 5.645 126.045 120.400 0.000 0.000 2.274 5 K HA 0.767 5.087 4.320 0.000 0.000 0.262 5 K C -0.484 176.116 176.600 0.001 0.000 0.961 5 K CA -0.511 55.776 56.287 0.000 0.000 0.833 5 K CB 2.830 35.331 32.500 0.000 0.000 1.102 5 K HN 0.628 nan 8.250 nan 0.000 0.436 6 A N 2.818 125.639 122.820 0.001 0.000 2.256 6 A HA 0.375 4.695 4.320 0.000 0.000 0.318 6 A C -0.406 177.179 177.584 0.001 0.000 1.103 6 A CA -0.707 51.331 52.037 0.001 0.000 0.860 6 A CB 0.712 19.713 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.820 117.881 118.700 0.002 0.000 2.404 7 N HA 0.367 5.107 4.740 0.000 0.000 0.297 7 N C 0.656 176.167 175.510 0.002 0.000 1.163 7 N CA -0.067 52.984 53.050 0.001 0.000 0.864 7 N CB 1.979 40.467 38.487 0.001 0.000 1.247 7 N HN 0.480 nan 8.380 nan 0.000 0.510 8 V N -0.623 119.292 119.914 0.001 0.000 3.235 8 V HA 0.347 4.467 4.120 0.000 0.000 0.259 8 V C 0.930 177.025 176.094 0.001 0.000 1.133 8 V CA 0.248 62.548 62.300 0.001 0.000 1.128 8 V CB -0.793 31.030 31.823 -0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.680 123.500 122.820 0.001 0.000 2.450 9 A HA 0.767 5.087 4.320 0.000 0.000 0.255 9 A C 0.426 178.011 177.584 0.003 0.000 1.096 9 A CA 0.485 52.523 52.037 0.002 0.000 0.778 9 A CB 0.018 19.019 19.000 0.001 0.000 1.031 9 A HN 1.768 nan 8.150 nan 0.000 0.494 10 A N 4.526 127.348 122.820 0.004 0.000 2.913 10 A HA 0.566 4.886 4.320 0.000 0.000 0.284 10 A C -2.082 175.506 177.584 0.007 0.000 1.273 10 A CA -0.426 51.614 52.037 0.005 0.000 0.899 10 A CB 0.535 19.539 19.000 0.006 0.000 1.444 10 A HN 0.516 nan 8.150 nan 0.000 0.586 11 P HA 0.030 nan 4.420 nan 0.000 0.218 11 P C 0.856 178.161 177.300 0.008 0.000 1.152 11 P CA 1.800 64.904 63.100 0.006 0.000 0.826 11 P CB -0.049 31.654 31.700 0.004 0.000 0.790 12 D N -0.296 120.108 120.400 0.006 0.000 2.338 12 D HA 0.358 4.998 4.640 0.000 0.000 0.239 12 D C 0.984 177.289 176.300 0.008 0.000 1.095 12 D CA 0.215 54.218 54.000 0.005 0.000 0.888 12 D CB -0.362 40.440 40.800 0.002 0.000 0.899 12 D HN 0.369 nan 8.370 nan 0.000 0.525 13 A N -0.618 122.211 122.820 0.014 0.000 2.293 13 A HA 0.803 5.123 4.320 0.000 0.000 0.302 13 A C 0.702 178.308 177.584 0.037 0.000 1.119 13 A CA 0.090 52.141 52.037 0.023 0.000 0.823 13 A CB 0.640 19.655 19.000 0.024 0.000 1.097 13 A HN 0.898 nan 8.150 nan 0.000 0.491 14 R N 0.958 121.492 120.500 0.057 0.000 2.360 14 R HA 0.639 4.980 4.340 0.000 0.000 0.318 14 R C -1.259 175.161 176.300 0.199 0.000 0.950 14 R CA -0.428 55.737 56.100 0.108 0.000 0.837 14 R CB 0.810 31.149 30.300 0.065 0.000 1.165 14 R HN 0.950 nan 8.270 nan 0.000 0.458 15 V N 1.229 121.242 119.914 0.166 0.000 2.555 15 V HA 0.871 4.991 4.120 0.000 0.000 0.302 15 V C 0.106 176.170 176.094 -0.051 0.000 1.038 15 V CA -0.961 61.385 62.300 0.077 0.000 0.887 15 V CB 1.933 33.763 31.823 0.010 0.000 0.991 15 V HN 1.123 nan 8.190 nan 0.000 0.434 16 A N 5.490 128.152 122.820 -0.264 0.000 2.318 16 A HA 0.872 5.193 4.320 0.000 0.000 0.324 16 A C -0.742 176.662 177.584 -0.301 0.000 1.170 16 A CA -0.507 51.233 52.037 -0.494 0.000 0.810 16 A CB 0.614 18.980 19.000 -1.056 0.000 1.198 16 A HN 0.762 nan 8.150 nan 0.000 0.484 17 I N 2.450 122.861 120.570 -0.265 0.000 2.354 17 I HA 0.340 4.510 4.170 0.000 0.000 0.292 17 I C 0.229 176.179 176.117 -0.278 0.000 0.989 17 I CA -0.323 60.832 61.300 -0.243 0.000 1.188 17 I CB 2.123 39.984 38.000 -0.231 0.000 1.342 17 I HN 0.711 nan 8.210 nan 0.000 0.457 18 T N 5.025 119.429 114.554 -0.250 0.000 2.758 18 T HA 0.651 5.002 4.350 0.000 0.000 0.285 18 T C -0.366 174.170 174.700 -0.273 0.000 0.981 18 T CA -0.572 61.383 62.100 -0.241 0.000 0.965 18 T CB 1.190 69.958 68.868 -0.167 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.388 122.734 120.570 -0.375 0.000 2.530 19 I HA 0.573 4.743 4.170 0.000 0.000 0.297 19 I C 0.372 176.405 176.117 -0.140 0.000 1.011 19 I CA -1.377 59.694 61.300 -0.382 0.000 1.107 19 I CB 1.950 39.456 38.000 -0.823 0.000 1.285 19 I HN 0.862 nan 8.210 nan 0.000 0.436 20 A N 6.066 128.877 122.820 -0.016 0.000 2.328 20 A HA 0.331 4.651 4.320 0.000 0.000 0.284 20 A C 1.175 178.944 177.584 0.308 0.000 1.160 20 A CA -0.541 51.584 52.037 0.147 0.000 0.818 20 A CB 0.360 19.431 19.000 0.117 0.000 1.087 20 A HN 0.928 nan 8.150 nan 0.000 0.504 21 R N 2.486 123.240 120.500 0.424 0.000 2.153 21 R HA 0.013 4.354 4.340 0.000 0.000 0.218 21 R C 0.167 176.688 176.300 0.369 0.000 1.072 21 R CA 0.197 56.566 56.100 0.449 0.000 0.990 21 R CB -0.193 30.274 30.300 0.280 0.000 0.889 21 R HN 0.465 nan 8.270 nan 0.000 0.452 22 F N 3.863 123.904 119.950 0.152 0.000 2.602 22 F HA 0.018 4.545 4.527 0.000 0.000 0.385 22 F C 0.127 176.004 175.800 0.129 0.000 1.063 22 F CA 0.149 58.221 58.000 0.120 0.000 1.233 22 F CB -0.132 38.934 39.000 0.110 0.000 1.067 22 F HN 0.312 nan 8.300 nan 0.000 0.564 23 N N 2.508 121.550 118.700 0.571 0.000 2.901 23 N HA -0.280 4.460 4.740 0.000 0.000 0.248 23 N C 1.431 177.098 175.510 0.261 0.000 1.044 23 N CA 1.203 54.407 53.050 0.256 0.000 0.847 23 N CB -1.327 37.166 38.487 0.010 0.000 1.127 23 N HN 0.855 nan 8.380 nan 0.000 0.562 24 Q N -0.669 119.309 119.800 0.297 0.000 2.248 24 Q HA -0.160 4.180 4.340 0.000 0.000 0.208 24 Q C 1.783 177.923 176.000 0.233 0.000 0.984 24 Q CA 1.564 57.533 55.803 0.276 0.000 0.875 24 Q CB -0.546 28.345 28.738 0.255 0.000 0.910 24 Q HN 0.478 nan 8.270 nan 0.000 0.433 25 F N 0.773 120.789 119.950 0.109 0.000 2.184 25 F HA -0.196 4.331 4.527 -0.000 0.000 0.301 25 F C 1.550 177.389 175.800 0.066 0.000 1.076 25 F CA 1.606 59.652 58.000 0.077 0.000 1.295 25 F CB 0.064 39.103 39.000 0.066 0.000 1.026 25 F HN 0.119 nan 8.300 nan 0.000 0.494 26 I N -0.693 120.041 120.570 0.274 0.000 2.729 26 I HA -0.171 3.999 4.170 0.000 0.000 0.256 26 I C 1.887 178.045 176.117 0.068 0.000 1.115 26 I CA 0.370 61.767 61.300 0.160 0.000 1.446 26 I CB -0.453 37.652 38.000 0.176 0.000 1.176 26 I HN -0.055 nan 8.210 nan 0.000 0.446 27 N N 1.214 119.971 118.700 0.095 0.000 2.258 27 N HA -0.216 4.524 4.740 0.000 0.000 0.187 27 N C 1.264 176.809 175.510 0.058 0.000 1.012 27 N CA 1.368 54.456 53.050 0.063 0.000 0.870 27 N CB -0.480 38.069 38.487 0.103 0.000 0.977 27 N HN 0.337 nan 8.380 nan 0.000 0.434 28 D N 0.060 120.515 120.400 0.091 0.000 2.092 28 D HA -0.102 4.538 4.640 0.000 0.000 0.193 28 D C 1.889 178.192 176.300 0.006 0.000 0.994 28 D CA 0.915 54.964 54.000 0.082 0.000 0.828 28 D CB -0.408 40.413 40.800 0.035 0.000 0.963 28 D HN 0.112 nan 8.370 nan 0.000 0.450 29 S N -0.347 115.331 115.700 -0.038 0.000 2.382 29 S HA -0.112 4.358 4.470 0.000 0.000 0.228 29 S C 1.912 176.493 174.600 -0.032 0.000 1.027 29 S CA 0.307 58.480 58.200 -0.044 0.000 0.991 29 S CB -0.226 62.939 63.200 -0.058 0.000 0.823 29 S HN 0.040 nan 8.310 nan 0.000 0.469 30 L N 1.297 122.502 121.223 -0.030 0.000 2.043 30 L HA -0.049 4.291 4.340 0.000 0.000 0.212 30 L C 2.192 179.023 176.870 -0.064 0.000 1.075 30 L CA 1.462 56.274 54.840 -0.046 0.000 0.752 30 L CB -1.025 41.002 42.059 -0.055 0.000 0.891 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 L N -0.443 120.738 121.223 -0.069 0.000 1.948 31 L HA -0.222 4.118 4.340 0.000 0.000 0.212 31 L C 2.192 179.031 176.870 -0.051 0.000 1.074 31 L CA 1.916 56.704 54.840 -0.086 0.000 0.753 31 L CB -1.255 40.752 42.059 -0.088 0.000 0.888 31 L HN 0.298 nan 8.230 nan 0.000 0.432 32 D N -0.207 120.178 120.400 -0.026 0.000 2.242 32 D HA -0.249 4.391 4.640 0.000 0.000 0.190 32 D C 2.028 178.314 176.300 -0.025 0.000 1.012 32 D CA 1.684 55.673 54.000 -0.018 0.000 0.875 32 D CB -0.809 39.981 40.800 -0.015 0.000 0.922 32 D HN 0.578 nan 8.370 nan 0.000 0.448 33 G N 0.537 109.319 108.800 -0.030 0.000 2.433 33 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 33 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 33 G C 1.749 176.630 174.900 -0.032 0.000 1.186 33 G CA 1.789 46.872 45.100 -0.028 0.000 0.779 33 G HN 0.466 nan 8.290 nan 0.000 0.543 34 A N 0.217 123.010 122.820 -0.045 0.000 1.865 34 A HA 0.007 4.327 4.320 0.000 0.000 0.217 34 A C 2.655 180.213 177.584 -0.044 0.000 1.191 34 A CA 2.391 54.397 52.037 -0.051 0.000 0.623 34 A CB -0.882 18.072 19.000 -0.077 0.000 0.826 34 A HN 0.377 nan 8.150 nan 0.000 0.444 35 V N 0.727 120.614 119.914 -0.044 0.000 2.231 35 V HA -0.342 3.778 4.120 0.000 0.000 0.248 35 V C 2.333 178.415 176.094 -0.020 0.000 1.054 35 V CA 2.698 64.979 62.300 -0.032 0.000 1.015 35 V CB -1.256 30.552 31.823 -0.025 0.000 0.638 35 V HN 0.774 nan 8.190 nan 0.000 0.444 36 D N 0.442 120.832 120.400 -0.017 0.000 2.106 36 D HA -0.229 4.412 4.640 0.000 0.000 0.191 36 D C 2.080 178.373 176.300 -0.012 0.000 0.997 36 D CA 1.939 55.932 54.000 -0.012 0.000 0.834 36 D CB -0.290 40.503 40.800 -0.011 0.000 0.956 36 D HN 0.397 nan 8.370 nan 0.000 0.448 37 A N 0.374 123.185 122.820 -0.016 0.000 1.870 37 A HA -0.239 4.081 4.320 0.000 0.000 0.219 37 A C 2.465 180.042 177.584 -0.012 0.000 1.224 37 A CA 2.037 54.066 52.037 -0.014 0.000 0.650 37 A CB -1.327 17.662 19.000 -0.017 0.000 0.836 37 A HN 0.431 nan 8.150 nan 0.000 0.454 38 L N -0.669 120.545 121.223 -0.016 0.000 1.963 38 L HA -0.289 4.051 4.340 0.000 0.000 0.220 38 L C 3.135 180.002 176.870 -0.006 0.000 1.076 38 L CA 2.551 57.383 54.840 -0.012 0.000 0.772 38 L CB -1.242 40.807 42.059 -0.017 0.000 0.892 38 L HN 0.777 nan 8.230 nan 0.000 0.435 39 T N -1.895 112.656 114.554 -0.006 0.000 2.590 39 T HA -0.291 4.059 4.350 0.000 0.000 0.257 39 T C 1.937 176.636 174.700 -0.001 0.000 1.080 39 T CA 1.306 63.405 62.100 -0.001 0.000 1.180 39 T CB -0.565 68.302 68.868 -0.000 0.000 0.865 39 T HN 0.257 nan 8.240 nan 0.000 0.403 40 R N 0.422 120.921 120.500 -0.002 0.000 2.103 40 R HA -0.093 4.247 4.340 0.000 0.000 0.242 40 R C 2.299 178.598 176.300 -0.002 0.000 1.142 40 R CA 1.843 57.942 56.100 -0.002 0.000 0.960 40 R CB -0.311 29.987 30.300 -0.003 0.000 0.858 40 R HN 0.487 nan 8.270 nan 0.000 0.439 41 I N -0.773 119.795 120.570 -0.003 0.000 2.499 41 I HA 0.053 4.223 4.170 0.000 0.000 0.243 41 I C 2.284 178.400 176.117 -0.001 0.000 1.085 41 I CA 1.335 62.633 61.300 -0.002 0.000 1.422 41 I CB -1.248 36.749 38.000 -0.004 0.000 1.165 41 I HN 0.365 nan 8.210 nan 0.000 0.440 42 G N -0.424 108.375 108.800 -0.002 0.000 2.920 42 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 42 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 42 G C 0.835 175.736 174.900 0.001 0.000 1.159 42 G CA 0.177 45.276 45.100 -0.000 0.000 0.784 42 G HN 0.377 nan 8.290 nan 0.000 0.535 43 Q N -1.638 118.162 119.800 0.001 0.000 2.460 43 Q HA -0.163 4.177 4.340 0.000 0.000 0.248 43 Q C 0.360 176.362 176.000 0.004 0.000 0.847 43 Q CA 0.392 56.197 55.803 0.003 0.000 1.214 43 Q CB -2.191 26.549 28.738 0.003 0.000 1.523 43 Q HN 0.270 nan 8.270 nan 0.000 0.602 44 V N 1.408 121.325 119.914 0.005 0.000 2.521 44 V HA 0.098 4.218 4.120 0.000 0.000 0.286 44 V C 0.885 176.985 176.094 0.009 0.000 1.034 44 V CA -0.122 62.183 62.300 0.008 0.000 1.045 44 V CB 1.181 33.009 31.823 0.009 0.000 0.974 44 V HN 0.030 nan 8.190 nan 0.000 0.480 45 K N 4.693 125.100 120.400 0.012 0.000 2.379 45 K HA 0.063 4.384 4.320 0.000 0.000 0.284 45 K C 0.999 177.609 176.600 0.016 0.000 1.044 45 K CA -0.102 56.192 56.287 0.012 0.000 0.974 45 K CB 0.690 33.197 32.500 0.011 0.000 0.962 45 K HN 0.849 nan 8.250 nan 0.000 0.474 46 D N 1.903 122.311 120.400 0.014 0.000 2.338 46 D HA -0.109 4.531 4.640 0.000 0.000 0.239 46 D C -0.007 176.306 176.300 0.023 0.000 1.095 46 D CA 0.194 54.204 54.000 0.017 0.000 0.888 46 D CB 0.003 40.810 40.800 0.013 0.000 0.899 46 D HN 0.565 nan 8.370 nan 0.000 0.525 47 D N -1.166 119.249 120.400 0.025 0.000 2.398 47 D HA 0.003 4.643 4.640 0.000 0.000 0.210 47 D C 1.040 177.365 176.300 0.042 0.000 1.094 47 D CA -0.349 53.670 54.000 0.031 0.000 0.839 47 D CB -0.014 40.800 40.800 0.024 0.000 0.963 47 D HN -0.117 nan 8.370 nan 0.000 0.506 48 N N 0.328 119.054 118.700 0.044 0.000 2.299 48 N HA 0.161 4.901 4.740 0.000 0.000 0.187 48 N C -0.064 175.502 175.510 0.093 0.000 1.099 48 N CA 0.053 53.142 53.050 0.064 0.000 0.867 48 N CB 1.155 39.670 38.487 0.047 0.000 0.974 48 N HN 0.328 nan 8.380 nan 0.000 0.477 49 I N 1.601 122.207 120.570 0.060 0.000 2.325 49 I HA 0.072 4.242 4.170 0.000 0.000 0.291 49 I C 0.401 176.541 176.117 0.038 0.000 1.019 49 I CA -0.180 61.141 61.300 0.036 0.000 1.302 49 I CB 1.159 39.163 38.000 0.006 0.000 1.401 49 I HN -0.106 nan 8.210 nan 0.000 0.485 50 T N 4.368 118.930 114.554 0.014 0.000 2.841 50 T HA 0.652 5.002 4.350 0.000 0.000 0.283 50 T C -0.782 173.853 174.700 -0.109 0.000 1.000 50 T CA -0.635 61.462 62.100 -0.005 0.000 0.977 50 T CB 1.779 70.699 68.868 0.086 0.000 0.979 50 T HN 0.183 nan 8.240 nan 0.000 0.446 51 V N 4.222 124.087 119.914 -0.080 0.000 2.409 51 V HA 0.552 4.672 4.120 0.000 0.000 0.291 51 V C -0.471 175.538 176.094 -0.142 0.000 1.020 51 V CA -0.708 61.496 62.300 -0.160 0.000 0.848 51 V CB 1.747 33.483 31.823 -0.145 0.000 0.990 51 V HN 0.903 nan 8.190 nan 0.000 0.430 52 V N 4.367 124.150 119.914 -0.218 0.000 2.350 52 V HA 0.373 4.493 4.120 0.000 0.000 0.285 52 V C -0.841 175.171 176.094 -0.137 0.000 1.014 52 V CA -0.789 61.448 62.300 -0.105 0.000 0.831 52 V CB 1.298 33.072 31.823 -0.082 0.000 1.000 52 V HN 0.896 nan 8.190 nan 0.000 0.433 53 W N 5.155 126.447 121.300 -0.013 0.000 2.388 53 W HA 0.530 5.190 4.660 0.000 0.000 0.308 53 W C 0.302 176.825 176.519 0.008 0.000 1.263 53 W CA -0.451 56.894 57.345 -0.000 0.000 1.286 53 W CB 1.060 30.524 29.460 0.008 0.000 1.294 53 W HN 0.529 nan 8.180 nan 0.000 0.493 54 V N 3.212 123.240 119.914 0.191 0.000 2.834 54 V HA 0.516 4.636 4.120 0.000 0.000 0.313 54 V C -1.489 174.721 176.094 0.193 0.000 1.060 54 V CA -2.306 60.085 62.300 0.151 0.000 0.989 54 V CB 1.578 33.450 31.823 0.082 0.000 1.041 54 V HN 0.296 nan 8.190 nan 0.000 0.459 55 P HA 0.061 nan 4.420 nan 0.000 0.210 55 P C 0.744 178.182 177.300 0.230 0.000 1.191 55 P CA 1.567 64.769 63.100 0.170 0.000 0.917 55 P CB -0.034 31.739 31.700 0.122 0.000 0.778 56 G N -1.792 107.147 108.800 0.232 0.000 2.461 56 G HA2 0.434 4.394 3.960 0.000 0.000 0.329 56 G HA3 0.434 4.394 3.960 0.000 0.000 0.329 56 G C 0.990 176.018 174.900 0.214 0.000 1.170 56 G CA 0.133 45.411 45.100 0.296 0.000 0.935 56 G HN 0.214 nan 8.290 nan 0.000 0.492 57 A N -0.177 122.751 122.820 0.180 0.000 2.067 57 A HA -0.035 4.285 4.320 0.000 0.000 0.219 57 A C 1.864 179.517 177.584 0.116 0.000 1.158 57 A CA 1.311 53.402 52.037 0.090 0.000 0.661 57 A CB -0.579 18.434 19.000 0.023 0.000 0.801 57 A HN 0.763 nan 8.150 nan 0.000 0.452 58 Y N 1.428 121.752 120.300 0.040 0.000 2.403 58 Y HA -0.160 4.390 4.550 0.000 0.000 0.291 58 Y C 1.907 177.826 175.900 0.032 0.000 1.143 58 Y CA 1.774 59.891 58.100 0.029 0.000 1.257 58 Y CB 0.133 38.623 38.460 0.049 0.000 0.984 58 Y HN 0.436 nan 8.280 nan 0.000 0.550 59 E N -0.136 120.092 120.200 0.047 0.000 2.299 59 E HA -0.089 4.261 4.350 0.000 0.000 0.193 59 E C 2.342 178.904 176.600 -0.064 0.000 0.998 59 E CA 0.462 56.846 56.400 -0.028 0.000 0.851 59 E CB -0.568 29.168 29.700 0.060 0.000 0.795 59 E HN 0.505 nan 8.360 nan 0.000 0.492 60 L N 1.085 122.280 121.223 -0.047 0.000 2.054 60 L HA -0.225 4.115 4.340 0.000 0.000 0.220 60 L C -0.448 176.378 176.870 -0.073 0.000 1.081 60 L CA 1.998 56.801 54.840 -0.061 0.000 0.780 60 L CB -1.954 40.064 42.059 -0.067 0.000 0.893 60 L HN 0.145 nan 8.230 nan 0.000 0.438 61 P HA -0.223 nan 4.420 nan 0.000 0.208 61 P C 2.006 179.263 177.300 -0.072 0.000 1.195 61 P CA 1.274 64.325 63.100 -0.082 0.000 0.927 61 P CB -0.038 31.591 31.700 -0.118 0.000 0.778 62 L N -1.033 120.137 121.223 -0.089 0.000 2.034 62 L HA -0.332 4.008 4.340 0.000 0.000 0.217 62 L C 2.230 179.079 176.870 -0.036 0.000 1.077 62 L CA 2.428 57.234 54.840 -0.058 0.000 0.769 62 L CB -1.117 40.908 42.059 -0.057 0.000 0.890 62 L HN -0.018 nan 8.230 nan 0.000 0.435 63 A N -0.597 122.200 122.820 -0.037 0.000 1.865 63 A HA -0.278 4.042 4.320 0.000 0.000 0.217 63 A C 2.321 179.880 177.584 -0.042 0.000 1.191 63 A CA 2.693 54.711 52.037 -0.031 0.000 0.623 63 A CB -1.088 17.891 19.000 -0.034 0.000 0.826 63 A HN 0.619 nan 8.150 nan 0.000 0.444 64 T N -1.999 112.522 114.554 -0.055 0.000 2.904 64 T HA -0.142 4.208 4.350 0.000 0.000 0.267 64 T C 1.734 176.417 174.700 -0.028 0.000 1.059 64 T CA 1.597 63.662 62.100 -0.058 0.000 1.137 64 T CB -0.336 68.494 68.868 -0.063 0.000 0.879 64 T HN 0.623 nan 8.240 nan 0.000 0.467 65 E N 1.410 121.596 120.200 -0.022 0.000 2.033 65 E HA -0.175 4.175 4.350 0.000 0.000 0.199 65 E C 2.522 179.127 176.600 0.009 0.000 1.011 65 E CA 1.355 57.750 56.400 -0.008 0.000 0.815 65 E CB -0.671 29.020 29.700 -0.015 0.000 0.755 65 E HN 0.632 nan 8.360 nan 0.000 0.451 66 A N 1.366 124.192 122.820 0.009 0.000 1.896 66 A HA -0.247 4.073 4.320 0.000 0.000 0.220 66 A C 2.311 179.931 177.584 0.060 0.000 1.206 66 A CA 2.003 54.057 52.037 0.028 0.000 0.647 66 A CB -1.043 17.972 19.000 0.025 0.000 0.828 66 A HN 0.394 nan 8.150 nan 0.000 0.455 67 L N -1.287 119.970 121.223 0.057 0.000 2.083 67 L HA -0.218 4.122 4.340 0.000 0.000 0.209 67 L C 3.093 180.079 176.870 0.193 0.000 1.083 67 L CA 1.214 56.133 54.840 0.133 0.000 0.752 67 L CB -0.690 41.336 42.059 -0.054 0.000 0.899 67 L HN 0.501 nan 8.230 nan 0.000 0.433 68 A N -0.185 122.691 122.820 0.094 0.000 1.872 68 A HA -0.130 4.190 4.320 0.000 0.000 0.214 68 A C 2.306 179.930 177.584 0.067 0.000 1.187 68 A CA 1.041 53.129 52.037 0.086 0.000 0.614 68 A CB -0.223 18.802 19.000 0.042 0.000 0.826 68 A HN 0.194 nan 8.150 nan 0.000 0.442 69 K N 0.399 120.828 120.400 0.048 0.000 2.152 69 K HA -0.135 4.185 4.320 0.000 0.000 0.206 69 K C 2.271 178.890 176.600 0.032 0.000 1.048 69 K CA 1.365 57.671 56.287 0.032 0.000 0.933 69 K CB -0.645 31.869 32.500 0.023 0.000 0.721 69 K HN 0.526 nan 8.250 nan 0.000 0.447 70 S N 0.084 115.815 115.700 0.052 0.000 2.402 70 S HA -0.170 4.300 4.470 0.000 0.000 0.233 70 S C 1.676 176.272 174.600 -0.007 0.000 1.030 70 S CA 2.147 60.367 58.200 0.034 0.000 1.003 70 S CB -0.415 62.833 63.200 0.080 0.000 0.813 70 S HN 0.557 nan 8.310 nan 0.000 0.477 71 G N -0.033 108.773 108.800 0.010 0.000 2.220 71 G HA2 -0.390 3.571 3.960 0.000 0.000 0.269 71 G HA3 -0.390 3.571 3.960 0.000 0.000 0.269 71 G C 1.040 175.884 174.900 -0.094 0.000 0.977 71 G CA 1.218 46.306 45.100 -0.020 0.000 0.634 71 G HN 1.167 nan 8.290 nan 0.000 0.539 72 K N -1.049 119.221 120.400 -0.217 0.000 2.362 72 K HA 0.362 4.682 4.320 0.000 0.000 0.200 72 K C 0.797 177.026 176.600 -0.618 0.000 1.046 72 K CA 1.558 57.547 56.287 -0.496 0.000 0.952 72 K CB -0.325 31.723 32.500 -0.752 0.000 0.753 72 K HN 0.754 nan 8.250 nan 0.000 0.466 73 Y N -0.580 119.715 120.300 -0.008 0.000 2.468 73 Y HA 0.334 4.884 4.550 0.000 0.000 0.342 73 Y C 0.678 176.572 175.900 -0.010 0.000 1.021 73 Y CA -1.527 56.567 58.100 -0.010 0.000 1.079 73 Y CB 2.179 40.631 38.460 -0.014 0.000 1.226 73 Y HN 0.015 nan 8.280 nan 0.000 0.460 74 D N 1.122 121.610 120.400 0.148 0.000 2.333 74 D HA 0.299 4.939 4.640 0.000 0.000 0.208 74 D C 0.056 176.396 176.300 0.067 0.000 0.984 74 D CA 0.804 54.850 54.000 0.076 0.000 0.873 74 D CB 0.565 41.395 40.800 0.051 0.000 0.935 74 D HN 0.540 nan 8.370 nan 0.000 0.521 75 A N -0.098 122.770 122.820 0.080 0.000 2.590 75 A HA 0.458 4.778 4.320 0.000 0.000 0.294 75 A C -1.564 176.018 177.584 -0.003 0.000 1.046 75 A CA -0.611 51.446 52.037 0.034 0.000 0.684 75 A CB 1.213 20.223 19.000 0.017 0.000 1.279 75 A HN -0.115 nan 8.150 nan 0.000 0.415 76 V N 1.308 121.201 119.914 -0.034 0.000 2.487 76 V HA 0.534 4.654 4.120 0.000 0.000 0.298 76 V C -0.263 175.783 176.094 -0.079 0.000 1.028 76 V CA -0.663 61.581 62.300 -0.092 0.000 0.860 76 V CB 1.611 33.373 31.823 -0.102 0.000 0.991 76 V HN 0.768 nan 8.190 nan 0.000 0.427 77 V N 4.085 123.936 119.914 -0.106 0.000 2.383 77 V HA 0.667 4.787 4.120 0.000 0.000 0.275 77 V C 0.574 176.588 176.094 -0.135 0.000 1.036 77 V CA -0.342 61.898 62.300 -0.101 0.000 0.889 77 V CB 1.475 33.237 31.823 -0.102 0.000 0.985 77 V HN 0.985 nan 8.190 nan 0.000 0.459 78 A N 6.535 129.277 122.820 -0.130 0.000 2.249 78 A HA 0.782 5.102 4.320 0.000 0.000 0.314 78 A C -0.944 176.511 177.584 -0.216 0.000 1.290 78 A CA -0.388 51.550 52.037 -0.165 0.000 0.893 78 A CB 0.303 19.220 19.000 -0.139 0.000 1.165 78 A HN 0.608 nan 8.150 nan 0.000 0.530 79 L N 2.327 123.422 121.223 -0.214 0.000 2.322 79 L HA 0.872 5.212 4.340 0.000 0.000 0.281 79 L C 0.585 177.343 176.870 -0.187 0.000 1.014 79 L CA 0.209 54.923 54.840 -0.211 0.000 0.815 79 L CB 1.528 43.463 42.059 -0.207 0.000 1.247 79 L HN 0.961 nan 8.230 nan 0.000 0.421 80 G N 1.023 109.716 108.800 -0.178 0.000 2.466 80 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 80 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 80 G C -1.595 173.238 174.900 -0.111 0.000 1.460 80 G CA -0.448 44.580 45.100 -0.120 0.000 0.791 80 G HN 0.363 nan 8.290 nan 0.000 0.505 81 T N -0.106 114.407 114.554 -0.069 0.000 2.861 81 T HA 0.608 4.958 4.350 0.000 0.000 0.287 81 T C -0.845 173.812 174.700 -0.073 0.000 1.003 81 T CA -0.338 61.729 62.100 -0.055 0.000 0.977 81 T CB 1.771 70.627 68.868 -0.020 0.000 0.996 81 T HN 0.673 nan 8.240 nan 0.000 0.448 82 V N 5.150 125.050 119.914 -0.023 0.000 2.398 82 V HA 0.458 4.578 4.120 0.000 0.000 0.282 82 V C -0.319 175.886 176.094 0.184 0.000 1.014 82 V CA -0.736 61.570 62.300 0.011 0.000 0.838 82 V CB 0.988 32.781 31.823 -0.050 0.000 1.018 82 V HN 0.785 nan 8.190 nan 0.000 0.432 83 I N 3.860 124.499 120.570 0.115 0.000 2.385 83 I HA 0.472 4.642 4.170 0.000 0.000 0.294 83 I C 0.728 176.919 176.117 0.124 0.000 0.988 83 I CA -0.568 60.796 61.300 0.107 0.000 1.265 83 I CB 1.284 39.290 38.000 0.009 0.000 1.388 83 I HN 0.560 nan 8.210 nan 0.000 0.480 84 R N 4.060 124.467 120.500 -0.155 0.000 2.489 84 R HA 0.330 4.670 4.340 0.000 0.000 0.287 84 R C 0.176 176.392 176.300 -0.140 0.000 1.053 84 R CA 0.139 55.984 56.100 -0.424 0.000 1.036 84 R CB 0.640 30.360 30.300 -0.967 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.407 110.192 108.800 -0.024 0.000 2.990 85 G HA2 0.315 4.275 3.960 0.000 0.000 0.208 85 G HA3 0.315 4.275 3.960 0.000 0.000 0.208 85 G C 0.573 175.470 174.900 -0.004 0.000 1.334 85 G CA -0.288 44.819 45.100 0.010 0.000 1.024 85 G HN 0.678 nan 8.290 nan 0.000 0.574 86 G N -1.164 107.646 108.800 0.018 0.000 2.484 86 G HA2 0.263 4.224 3.960 0.000 0.000 0.218 86 G HA3 0.263 4.224 3.960 0.000 0.000 0.218 86 G C 0.962 175.881 174.900 0.032 0.000 1.130 86 G CA 1.713 46.821 45.100 0.012 0.000 0.784 86 G HN 0.961 nan 8.290 nan 0.000 0.543 87 T N -3.845 110.750 114.554 0.067 0.000 2.938 87 T HA 0.633 4.983 4.350 0.000 0.000 0.285 87 T C 0.988 175.768 174.700 0.134 0.000 1.028 87 T CA 0.066 62.225 62.100 0.098 0.000 1.005 87 T CB 1.947 70.885 68.868 0.117 0.000 1.157 87 T HN 0.197 nan 8.240 nan 0.000 0.550 88 A N -0.584 122.324 122.820 0.146 0.000 2.302 88 A HA 0.110 4.430 4.320 0.000 0.000 0.219 88 A C 1.789 179.459 177.584 0.142 0.000 1.243 88 A CA 0.192 52.295 52.037 0.110 0.000 0.856 88 A CB -1.439 17.596 19.000 0.059 0.000 0.893 88 A HN 1.046 nan 8.150 nan 0.000 0.491 89 H N -0.702 118.464 119.070 0.159 0.000 2.352 89 H HA -0.237 4.319 4.556 0.000 0.000 0.299 89 H C 1.750 177.151 175.328 0.121 0.000 1.097 89 H CA 2.220 58.376 56.048 0.180 0.000 1.311 89 H CB -0.239 29.604 29.762 0.135 0.000 1.377 89 H HN 0.617 nan 8.280 nan 0.000 0.504 90 F N 1.926 121.880 119.950 0.006 0.000 2.115 90 F HA -0.264 4.263 4.527 0.000 0.000 0.300 90 F C 2.423 178.130 175.800 -0.155 0.000 1.092 90 F CA 2.159 60.118 58.000 -0.069 0.000 1.245 90 F CB -0.314 38.667 39.000 -0.032 0.000 0.995 90 F HN 0.158 nan 8.300 nan 0.000 0.481 91 E N -0.467 119.603 120.200 -0.217 0.000 2.058 91 E HA -0.227 4.124 4.350 0.000 0.000 0.194 91 E C 1.965 178.254 176.600 -0.519 0.000 0.997 91 E CA 2.155 58.276 56.400 -0.465 0.000 0.801 91 E CB -0.517 28.826 29.700 -0.594 0.000 0.746 91 E HN 0.633 nan 8.360 nan 0.000 0.450 92 Y N -1.092 119.099 120.300 -0.182 0.000 2.337 92 Y HA -0.028 4.523 4.550 0.000 0.000 0.293 92 Y C 2.103 177.901 175.900 -0.170 0.000 1.123 92 Y CA 0.406 58.413 58.100 -0.156 0.000 1.201 92 Y CB -0.494 37.880 38.460 -0.144 0.000 1.011 92 Y HN -0.072 nan 8.280 nan 0.000 0.545 93 V N 0.086 119.884 119.914 -0.194 0.000 2.221 93 V HA -0.302 3.818 4.120 0.000 0.000 0.242 93 V C 2.576 178.632 176.094 -0.063 0.000 1.041 93 V CA 1.962 64.190 62.300 -0.120 0.000 0.995 93 V CB -1.424 30.254 31.823 -0.241 0.000 0.635 93 V HN 0.393 nan 8.190 nan 0.000 0.448 94 A N 0.352 123.013 122.820 -0.265 0.000 1.978 94 A HA -0.120 4.200 4.320 0.000 0.000 0.220 94 A C 2.300 179.822 177.584 -0.103 0.000 1.170 94 A CA 2.122 54.023 52.037 -0.227 0.000 0.636 94 A CB -1.194 17.491 19.000 -0.524 0.000 0.810 94 A HN 0.583 nan 8.150 nan 0.000 0.448 95 G N -0.595 108.132 108.800 -0.122 0.000 2.454 95 G HA2 0.092 4.052 3.960 0.000 0.000 0.214 95 G HA3 0.092 4.052 3.960 0.000 0.000 0.214 95 G C 1.532 176.448 174.900 0.027 0.000 1.217 95 G CA 0.971 46.044 45.100 -0.045 0.000 0.799 95 G HN 0.748 nan 8.290 nan 0.000 0.538 96 G N 0.548 109.408 108.800 0.099 0.000 2.535 96 G HA2 0.153 4.113 3.960 0.000 0.000 0.218 96 G HA3 0.153 4.113 3.960 0.000 0.000 0.218 96 G C 1.648 176.570 174.900 0.037 0.000 1.122 96 G CA 1.507 46.680 45.100 0.120 0.000 0.769 96 G HN 0.688 nan 8.290 nan 0.000 0.549 97 A N 0.223 123.081 122.820 0.063 0.000 1.901 97 A HA 0.243 4.563 4.320 0.000 0.000 0.210 97 A C 2.526 180.198 177.584 0.148 0.000 1.208 97 A CA 1.566 53.641 52.037 0.062 0.000 0.644 97 A CB -0.664 18.381 19.000 0.076 0.000 0.863 97 A HN 0.364 nan 8.150 nan 0.000 0.454 98 S N 0.618 116.423 115.700 0.175 0.000 2.359 98 S HA -0.236 4.234 4.470 0.000 0.000 0.224 98 S C 1.762 176.345 174.600 -0.028 0.000 1.035 98 S CA 2.117 60.358 58.200 0.069 0.000 1.018 98 S CB -0.641 62.444 63.200 -0.193 0.000 0.876 98 S HN 0.703 nan 8.310 nan 0.000 0.448 99 N N 0.349 119.033 118.700 -0.027 0.000 2.171 99 N HA 0.079 4.819 4.740 0.000 0.000 0.184 99 N C 2.049 177.547 175.510 -0.019 0.000 1.021 99 N CA 0.764 53.794 53.050 -0.033 0.000 0.854 99 N CB -0.603 37.870 38.487 -0.023 0.000 0.994 99 N HN 0.492 nan 8.380 nan 0.000 0.426 100 G N 1.752 110.542 108.800 -0.016 0.000 2.514 100 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 100 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 100 G C 1.434 176.324 174.900 -0.016 0.000 1.198 100 G CA 0.696 45.775 45.100 -0.035 0.000 0.780 100 G HN 0.126 nan 8.290 nan 0.000 0.565 101 L N 0.724 121.957 121.223 0.016 0.000 2.012 101 L HA -0.123 4.217 4.340 0.000 0.000 0.210 101 L C 3.483 180.368 176.870 0.025 0.000 1.073 101 L CA 1.222 56.084 54.840 0.038 0.000 0.748 101 L CB -0.525 41.606 42.059 0.121 0.000 0.891 101 L HN 0.330 nan 8.230 nan 0.000 0.431 102 A N -0.965 121.862 122.820 0.011 0.000 1.908 102 A HA -0.270 4.050 4.320 0.000 0.000 0.218 102 A C 2.537 180.112 177.584 -0.015 0.000 1.181 102 A CA 2.240 54.267 52.037 -0.016 0.000 0.627 102 A CB -0.780 18.185 19.000 -0.057 0.000 0.818 102 A HN 0.404 nan 8.150 nan 0.000 0.445 103 S N -0.737 114.953 115.700 -0.016 0.000 2.348 103 S HA -0.143 4.327 4.470 0.000 0.000 0.221 103 S C 1.941 176.535 174.600 -0.010 0.000 1.033 103 S CA 1.647 59.838 58.200 -0.015 0.000 1.010 103 S CB -0.633 62.557 63.200 -0.017 0.000 0.891 103 S HN 0.327 nan 8.310 nan 0.000 0.442 104 V N 2.474 122.382 119.914 -0.009 0.000 2.250 104 V HA -0.297 3.823 4.120 0.000 0.000 0.253 104 V C 2.857 178.951 176.094 -0.001 0.000 1.065 104 V CA 2.196 64.492 62.300 -0.006 0.000 1.039 104 V CB -1.487 30.331 31.823 -0.009 0.000 0.647 104 V HN 0.652 nan 8.190 nan 0.000 0.446 105 A N -0.885 121.936 122.820 0.001 0.000 1.883 105 A HA -0.354 3.966 4.320 0.000 0.000 0.217 105 A C 2.267 179.852 177.584 0.001 0.000 1.186 105 A CA 2.398 54.437 52.037 0.004 0.000 0.624 105 A CB -0.639 18.364 19.000 0.006 0.000 0.822 105 A HN 0.673 nan 8.150 nan 0.000 0.444 106 Q N -0.753 119.045 119.800 -0.003 0.000 2.124 106 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 106 Q C 1.057 177.056 176.000 -0.003 0.000 0.977 106 Q CA 1.887 57.687 55.803 -0.005 0.000 0.850 106 Q CB -0.120 28.612 28.738 -0.009 0.000 0.901 106 Q HN 0.627 nan 8.270 nan 0.000 0.429 107 D N -0.240 120.158 120.400 -0.002 0.000 2.162 107 D HA -0.090 4.550 4.640 0.000 0.000 0.205 107 D C 2.013 178.314 176.300 0.002 0.000 0.964 107 D CA 1.499 55.499 54.000 -0.001 0.000 0.847 107 D CB -0.240 40.559 40.800 -0.002 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.506 115.197 115.700 0.004 0.000 2.489 108 S HA 0.152 4.623 4.470 0.000 0.000 0.228 108 S C 1.914 176.520 174.600 0.009 0.000 0.995 108 S CA 1.033 59.239 58.200 0.009 0.000 0.934 108 S CB -0.058 63.150 63.200 0.014 0.000 0.771 108 S HN 0.322 nan 8.310 nan 0.000 0.522 109 G N 0.437 109.241 108.800 0.007 0.000 2.196 109 G HA2 -0.270 3.690 3.960 0.000 0.000 0.268 109 G HA3 -0.270 3.690 3.960 0.000 0.000 0.268 109 G C 0.138 175.044 174.900 0.010 0.000 0.975 109 G CA 0.403 45.507 45.100 0.007 0.000 0.648 109 G HN 0.796 nan 8.290 nan 0.000 0.538 110 V N 1.995 121.918 119.914 0.015 0.000 2.583 110 V HA 0.423 4.543 4.120 0.000 0.000 0.287 110 V C -1.494 174.610 176.094 0.016 0.000 1.051 110 V CA -1.476 60.837 62.300 0.021 0.000 1.010 110 V CB 1.397 33.240 31.823 0.032 0.000 0.988 110 V HN 0.099 nan 8.190 nan 0.000 0.478 111 P HA 0.215 nan 4.420 nan 0.000 0.271 111 P C -0.888 176.418 177.300 0.010 0.000 1.216 111 P CA 0.026 63.133 63.100 0.012 0.000 0.771 111 P CB 0.619 32.326 31.700 0.011 0.000 0.864 112 V N 2.846 122.768 119.914 0.014 0.000 2.444 112 V HA 0.591 4.711 4.120 0.000 0.000 0.294 112 V C 0.148 176.263 176.094 0.036 0.000 1.022 112 V CA -0.936 61.373 62.300 0.015 0.000 0.850 112 V CB 1.590 33.425 31.823 0.020 0.000 0.992 112 V HN 0.603 nan 8.190 nan 0.000 0.426 113 A N 4.513 127.345 122.820 0.021 0.000 2.276 113 A HA 0.642 4.962 4.320 0.000 0.000 0.300 113 A C -0.631 176.989 177.584 0.060 0.000 1.235 113 A CA -0.264 51.795 52.037 0.037 0.000 0.867 113 A CB 0.020 19.020 19.000 -0.001 0.000 1.137 113 A HN 0.804 nan 8.150 nan 0.000 0.527 114 F N 3.845 123.773 119.950 -0.037 0.000 2.567 114 F HA 0.464 4.991 4.527 0.000 0.000 0.352 114 F C 1.067 176.846 175.800 -0.035 0.000 1.229 114 F CA -0.203 57.774 58.000 -0.038 0.000 1.228 114 F CB 0.295 39.275 39.000 -0.033 0.000 1.568 114 F HN 0.508 nan 8.300 nan 0.000 0.634 115 G N 5.119 113.728 108.800 -0.318 0.000 4.198 115 G HA2 0.432 4.393 3.960 0.000 0.000 0.282 115 G HA3 0.432 4.393 3.960 0.000 0.000 0.282 115 G C -1.093 173.555 174.900 -0.419 0.000 1.262 115 G CA -0.287 44.651 45.100 -0.270 0.000 1.473 115 G HN 0.348 nan 8.290 nan 0.000 0.624 116 V N 1.695 121.139 119.914 -0.783 0.000 2.334 116 V HA 0.362 4.482 4.120 0.000 0.000 0.281 116 V C 0.401 176.314 176.094 -0.301 0.000 1.016 116 V CA -0.959 60.960 62.300 -0.635 0.000 0.832 116 V CB 1.422 32.683 31.823 -0.935 0.000 0.999 116 V HN 0.281 nan 8.190 nan 0.000 0.439 117 L N 4.752 125.894 121.223 -0.134 0.000 2.416 117 L HA 0.398 4.738 4.340 0.000 0.000 0.272 117 L C 0.515 177.409 176.870 0.041 0.000 1.161 117 L CA 0.250 55.080 54.840 -0.016 0.000 0.845 117 L CB 1.046 43.103 42.059 -0.004 0.000 1.119 117 L HN 0.828 nan 8.230 nan 0.000 0.464 118 T N -1.487 113.138 114.554 0.118 0.000 3.317 118 T HA 0.330 4.680 4.350 0.000 0.000 0.361 118 T C -0.034 174.818 174.700 0.254 0.000 1.499 118 T CA -0.838 61.397 62.100 0.225 0.000 1.529 118 T CB 0.579 69.578 68.868 0.218 0.000 0.997 118 T HN 0.669 nan 8.240 nan 0.000 0.624 119 T N -0.869 113.798 114.554 0.188 0.000 2.922 119 T HA 0.567 4.917 4.350 0.000 0.000 0.281 119 T C 0.594 175.266 174.700 -0.048 0.000 1.005 119 T CA -0.816 61.324 62.100 0.067 0.000 0.982 119 T CB 1.796 70.686 68.868 0.037 0.000 1.158 119 T HN 0.127 nan 8.240 nan 0.000 0.566 120 E N 0.249 120.394 120.200 -0.092 0.000 2.307 120 E HA 0.172 4.523 4.350 0.000 0.000 0.195 120 E C 0.833 177.364 176.600 -0.114 0.000 0.975 120 E CA 0.371 56.669 56.400 -0.169 0.000 0.878 120 E CB 0.346 29.965 29.700 -0.134 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.703 114.961 115.700 -0.061 0.000 2.618 121 S HA 0.383 4.853 4.470 0.000 0.000 0.277 121 S C 0.771 175.359 174.600 -0.020 0.000 1.138 121 S CA -0.705 57.469 58.200 -0.042 0.000 0.844 121 S CB 1.033 64.212 63.200 -0.035 0.000 1.127 121 S HN -0.148 nan 8.310 nan 0.000 0.474 122 I N 1.186 121.744 120.570 -0.020 0.000 2.286 122 I HA -0.069 4.102 4.170 0.000 0.000 0.248 122 I C 2.667 178.788 176.117 0.007 0.000 1.115 122 I CA 1.781 63.076 61.300 -0.009 0.000 1.392 122 I CB -0.889 37.092 38.000 -0.032 0.000 1.065 122 I HN 0.957 nan 8.210 nan 0.000 0.418 123 E N 1.242 121.442 120.200 -0.001 0.000 2.065 123 E HA -0.309 4.041 4.350 0.000 0.000 0.201 123 E C 2.159 178.769 176.600 0.016 0.000 1.016 123 E CA 2.018 58.422 56.400 0.008 0.000 0.818 123 E CB -0.327 29.372 29.700 -0.002 0.000 0.749 123 E HN 0.579 nan 8.360 nan 0.000 0.453 124 Q N -0.493 119.313 119.800 0.009 0.000 2.124 124 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 124 Q C 2.270 178.285 176.000 0.025 0.000 0.977 124 Q CA 1.360 57.171 55.803 0.014 0.000 0.850 124 Q CB -0.246 28.496 28.738 0.007 0.000 0.901 124 Q HN 0.453 nan 8.270 nan 0.000 0.429 125 A N 1.286 124.124 122.820 0.030 0.000 1.902 125 A HA -0.183 4.137 4.320 0.000 0.000 0.217 125 A C 2.016 179.631 177.584 0.052 0.000 1.181 125 A CA 1.205 53.266 52.037 0.041 0.000 0.623 125 A CB -0.602 18.426 19.000 0.046 0.000 0.818 125 A HN 0.292 nan 8.150 nan 0.000 0.443 126 I N 0.025 120.634 120.570 0.064 0.000 2.335 126 I HA -0.241 3.929 4.170 0.000 0.000 0.251 126 I C 2.153 178.300 176.117 0.049 0.000 1.129 126 I CA 1.601 62.947 61.300 0.077 0.000 1.402 126 I CB -1.610 36.444 38.000 0.091 0.000 1.069 126 I HN 0.477 nan 8.210 nan 0.000 0.424 127 E N 0.792 121.014 120.200 0.037 0.000 2.204 127 E HA -0.160 4.190 4.350 0.000 0.000 0.194 127 E C 1.959 178.573 176.600 0.022 0.000 0.989 127 E CA 0.838 57.254 56.400 0.027 0.000 0.824 127 E CB 0.006 29.718 29.700 0.021 0.000 0.756 127 E HN 0.485 nan 8.360 nan 0.000 0.477 128 R N -0.526 119.988 120.500 0.024 0.000 2.362 128 R HA 0.228 4.568 4.340 0.000 0.000 0.227 128 R C 0.810 177.117 176.300 0.011 0.000 0.905 128 R CA 0.215 56.325 56.100 0.017 0.000 1.067 128 R CB 0.861 31.173 30.300 0.020 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.639 123.469 122.820 0.017 0.000 2.684 129 A HA 0.448 4.769 4.320 0.000 0.000 0.288 129 A C 0.746 178.331 177.584 0.002 0.000 1.337 129 A CA 0.198 52.240 52.037 0.009 0.000 0.946 129 A CB 0.036 19.050 19.000 0.023 0.000 1.093 129 A HN 0.296 nan 8.150 nan 0.000 0.543 130 G N -0.619 108.183 108.800 0.003 0.000 2.245 130 G HA2 -0.016 3.944 3.960 0.000 0.000 0.130 130 G HA3 -0.016 3.944 3.960 0.000 0.000 0.130 130 G C 0.231 175.134 174.900 0.005 0.000 1.040 130 G CA 0.563 45.663 45.100 -0.001 0.000 0.713 130 G HN 1.378 nan 8.290 nan 0.000 0.488 131 T N -3.229 111.331 114.554 0.010 0.000 2.442 131 T HA 0.516 4.866 4.350 0.000 0.000 0.196 131 T C 1.573 176.280 174.700 0.011 0.000 0.744 131 T CA 0.646 62.754 62.100 0.012 0.000 1.320 131 T CB 0.407 69.287 68.868 0.019 0.000 1.899 131 T HN 0.068 nan 8.240 nan 0.000 0.464 132 K N 1.416 121.823 120.400 0.012 0.000 2.052 132 K HA -0.065 4.255 4.320 0.000 0.000 0.215 132 K C 1.842 178.447 176.600 0.010 0.000 1.053 132 K CA 1.828 58.121 56.287 0.011 0.000 0.934 132 K CB -0.627 31.880 32.500 0.011 0.000 0.717 132 K HN 0.601 nan 8.250 nan 0.000 0.450 133 A N 1.091 123.918 122.820 0.011 0.000 2.640 133 A HA 0.415 4.735 4.320 0.000 0.000 0.282 133 A C 0.714 178.304 177.584 0.009 0.000 1.357 133 A CA 0.349 52.393 52.037 0.011 0.000 0.946 133 A CB -0.726 18.282 19.000 0.014 0.000 1.065 133 A HN 0.446 nan 8.150 nan 0.000 0.541 134 G N 0.405 109.209 108.800 0.007 0.000 2.569 134 G HA2 -0.255 3.705 3.960 0.000 0.000 0.259 134 G HA3 -0.255 3.705 3.960 0.000 0.000 0.259 134 G C -0.212 174.690 174.900 0.002 0.000 1.263 134 G CA 0.063 45.166 45.100 0.004 0.000 0.928 134 G HN 0.860 nan 8.290 nan 0.000 0.572 135 N N 0.404 119.102 118.700 -0.002 0.000 2.617 135 N HA 0.267 5.007 4.740 0.000 0.000 0.263 135 N C 1.084 176.586 175.510 -0.013 0.000 1.074 135 N CA -0.477 52.568 53.050 -0.008 0.000 0.841 135 N CB 1.171 39.651 38.487 -0.012 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.125 121.516 120.400 -0.014 0.000 2.281 136 K HA -0.095 4.225 4.320 0.000 0.000 0.203 136 K C 1.477 178.054 176.600 -0.038 0.000 1.046 136 K CA 1.170 57.446 56.287 -0.020 0.000 0.938 136 K CB 0.080 32.567 32.500 -0.021 0.000 0.737 136 K HN 0.618 nan 8.250 nan 0.000 0.458 137 G N 1.141 109.914 108.800 -0.045 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 1.604 176.476 174.900 -0.048 0.000 1.219 137 G CA 1.047 46.112 45.100 -0.059 0.000 0.791 137 G HN 0.363 nan 8.290 nan 0.000 0.550 138 A N 0.460 123.259 122.820 -0.035 0.000 1.972 138 A HA -0.046 4.274 4.320 0.000 0.000 0.219 138 A C 2.172 179.744 177.584 -0.020 0.000 1.169 138 A CA 2.110 54.131 52.037 -0.027 0.000 0.635 138 A CB -0.433 18.555 19.000 -0.019 0.000 0.810 138 A HN 0.552 nan 8.150 nan 0.000 0.446 139 E N -0.109 120.081 120.200 -0.017 0.000 2.072 139 E HA -0.078 4.272 4.350 0.000 0.000 0.191 139 E C 2.115 178.710 176.600 -0.008 0.000 0.985 139 E CA 0.937 57.332 56.400 -0.008 0.000 0.801 139 E CB -0.256 29.443 29.700 -0.001 0.000 0.750 139 E HN 0.516 nan 8.360 nan 0.000 0.452 140 A N 1.306 124.115 122.820 -0.018 0.000 1.930 140 A HA -0.064 4.256 4.320 0.000 0.000 0.217 140 A C 2.403 179.972 177.584 -0.024 0.000 1.175 140 A CA 1.675 53.701 52.037 -0.019 0.000 0.627 140 A CB -0.742 18.231 19.000 -0.045 0.000 0.815 140 A HN 0.420 nan 8.150 nan 0.000 0.443 141 A N -0.493 122.307 122.820 -0.033 0.000 1.883 141 A HA -0.070 4.250 4.320 0.000 0.000 0.217 141 A C 2.030 179.603 177.584 -0.018 0.000 1.186 141 A CA 1.822 53.839 52.037 -0.032 0.000 0.624 141 A CB -0.580 18.398 19.000 -0.036 0.000 0.822 141 A HN 0.399 nan 8.150 nan 0.000 0.444 142 L N 0.391 121.606 121.223 -0.013 0.000 2.017 142 L HA -0.137 4.203 4.340 0.000 0.000 0.208 142 L C 3.006 179.875 176.870 -0.002 0.000 1.073 142 L CA 2.594 57.430 54.840 -0.007 0.000 0.745 142 L CB -1.342 40.714 42.059 -0.005 0.000 0.894 142 L HN 0.668 nan 8.230 nan 0.000 0.432 143 T N -3.623 110.931 114.554 0.000 0.000 2.881 143 T HA -0.119 4.231 4.350 0.000 0.000 0.270 143 T C 1.900 176.603 174.700 0.005 0.000 1.068 143 T CA 0.947 63.051 62.100 0.006 0.000 1.131 143 T CB -0.511 68.365 68.868 0.014 0.000 0.871 143 T HN 0.247 nan 8.240 nan 0.000 0.479 144 A N 2.176 124.996 122.820 -0.001 0.000 1.845 144 A HA 0.136 4.456 4.320 0.000 0.000 0.215 144 A C 2.431 180.015 177.584 0.001 0.000 1.195 144 A CA 1.455 53.491 52.037 -0.002 0.000 0.616 144 A CB -1.014 17.978 19.000 -0.012 0.000 0.832 144 A HN 0.511 nan 8.150 nan 0.000 0.443 145 L N -0.802 120.421 121.223 -0.001 0.000 1.971 145 L HA -0.283 4.057 4.340 0.000 0.000 0.215 145 L C 2.728 179.600 176.870 0.003 0.000 1.072 145 L CA 2.179 57.020 54.840 0.002 0.000 0.758 145 L CB -0.768 41.292 42.059 0.000 0.000 0.889 145 L HN 0.625 nan 8.230 nan 0.000 0.433 146 E N -0.252 119.949 120.200 0.003 0.000 2.114 146 E HA -0.290 4.060 4.350 0.000 0.000 0.199 146 E C 2.346 178.948 176.600 0.004 0.000 1.008 146 E CA 1.514 57.916 56.400 0.003 0.000 0.810 146 E CB 0.046 29.748 29.700 0.003 0.000 0.739 146 E HN 0.287 nan 8.360 nan 0.000 0.456 147 M N 0.362 119.965 119.600 0.005 0.000 2.108 147 M HA -0.160 4.320 4.480 0.000 0.000 0.261 147 M C 2.335 178.639 176.300 0.006 0.000 1.066 147 M CA 1.259 56.562 55.300 0.006 0.000 1.107 147 M CB -0.840 31.765 32.600 0.007 0.000 1.356 147 M HN 0.261 nan 8.290 nan 0.000 0.406 148 I N 0.619 121.194 120.570 0.008 0.000 2.113 148 I HA -0.400 3.770 4.170 0.000 0.000 0.242 148 I C 1.997 178.118 176.117 0.007 0.000 1.064 148 I CA 1.494 62.799 61.300 0.009 0.000 1.320 148 I CB -0.699 37.308 38.000 0.011 0.000 1.028 148 I HN 0.333 nan 8.210 nan 0.000 0.406 149 N N 0.400 119.104 118.700 0.005 0.000 2.142 149 N HA -0.110 4.630 4.740 0.000 0.000 0.186 149 N C 1.867 177.379 175.510 0.003 0.000 1.023 149 N CA 1.057 54.109 53.050 0.004 0.000 0.852 149 N CB -0.684 37.805 38.487 0.003 0.000 0.998 149 N HN 0.153 nan 8.380 nan 0.000 0.424 150 V N 1.630 121.546 119.914 0.003 0.000 2.282 150 V HA -0.215 3.905 4.120 0.000 0.000 0.249 150 V C 2.344 178.439 176.094 0.002 0.000 1.057 150 V CA 1.367 63.669 62.300 0.002 0.000 1.032 150 V CB -0.594 31.231 31.823 0.002 0.000 0.645 150 V HN 0.243 nan 8.190 nan 0.000 0.447 151 L N -0.400 120.825 121.223 0.003 0.000 1.988 151 L HA -0.207 4.133 4.340 0.000 0.000 0.207 151 L C 2.610 179.481 176.870 0.003 0.000 1.071 151 L CA 2.125 56.967 54.840 0.003 0.000 0.744 151 L CB -0.705 41.356 42.059 0.005 0.000 0.893 151 L HN 0.269 nan 8.230 nan 0.000 0.433 152 K N 0.602 121.004 120.400 0.003 0.000 2.144 152 K HA -0.236 4.084 4.320 0.000 0.000 0.209 152 K C 1.407 178.008 176.600 0.001 0.000 1.047 152 K CA 1.586 57.874 56.287 0.003 0.000 0.927 152 K CB -0.156 32.346 32.500 0.003 0.000 0.716 152 K HN 0.331 nan 8.250 nan 0.000 0.454 153 A N 1.144 123.965 122.820 0.001 0.000 2.324 153 A HA 0.229 4.549 4.320 0.000 0.000 0.240 153 A C 0.085 177.669 177.584 0.000 0.000 1.347 153 A CA 0.096 52.133 52.037 0.001 0.000 1.036 153 A CB -0.881 18.119 19.000 0.001 0.000 0.917 153 A HN 0.388 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