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_p 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 4.985 123.684 118.700 -0.001 0.000 2.524 2 N HA 0.802 5.542 4.740 -0.000 0.000 0.283 2 N C -1.306 174.203 175.510 -0.001 0.000 1.142 2 N CA -0.649 52.401 53.050 -0.001 0.000 0.984 2 N CB 1.544 40.030 38.487 -0.001 0.000 1.155 2 N HN 0.630 nan 8.380 nan 0.000 0.467 3 I N 1.004 121.573 120.570 -0.001 0.000 2.730 3 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 3 I C -0.732 175.385 176.117 -0.000 0.000 1.089 3 I CA -0.985 60.314 61.300 -0.001 0.000 1.041 3 I CB 2.202 40.202 38.000 -0.000 0.000 1.235 3 I HN 0.521 nan 8.210 nan 0.000 0.423 4 I N 5.389 125.959 120.570 -0.000 0.000 2.390 4 I HA 0.344 4.513 4.170 -0.000 0.000 0.283 4 I C -0.609 175.508 176.117 0.000 0.000 1.016 4 I CA -0.666 60.634 61.300 -0.000 0.000 1.151 4 I CB 1.038 39.038 38.000 -0.000 0.000 1.293 4 I HN 0.366 nan 8.210 nan 0.000 0.458 5 K N 5.550 125.951 120.400 0.000 0.000 2.274 5 K HA 0.767 5.087 4.320 -0.000 0.000 0.262 5 K C -0.484 176.117 176.600 0.001 0.000 0.961 5 K CA -0.533 55.755 56.287 0.001 0.000 0.833 5 K CB 2.846 35.346 32.500 0.001 0.000 1.102 5 K HN 0.625 nan 8.250 nan 0.000 0.436 6 A N 2.758 125.579 122.820 0.001 0.000 2.256 6 A HA 0.358 4.678 4.320 -0.000 0.000 0.318 6 A C -0.389 177.195 177.584 0.002 0.000 1.103 6 A CA -0.694 51.344 52.037 0.002 0.000 0.860 6 A CB 0.677 19.678 19.000 0.002 0.000 1.182 6 A HN 0.869 nan 8.150 nan 0.000 0.501 7 N N -0.700 118.001 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 -0.000 0.000 0.297 7 N C 0.658 176.169 175.510 0.002 0.000 1.163 7 N CA -0.079 52.972 53.050 0.002 0.000 0.864 7 N CB 1.958 40.446 38.487 0.001 0.000 1.247 7 N HN 0.470 nan 8.380 nan 0.000 0.510 8 V N -0.554 119.361 119.914 0.001 0.000 3.235 8 V HA 0.344 4.464 4.120 -0.000 0.000 0.259 8 V C 0.925 177.020 176.094 0.001 0.000 1.133 8 V CA 0.214 62.515 62.300 0.001 0.000 1.128 8 V CB -0.784 31.039 31.823 0.000 0.000 0.757 8 V HN 0.590 nan 8.190 nan 0.000 0.469 9 A N 0.715 123.536 122.820 0.001 0.000 2.454 9 A HA 0.772 5.092 4.320 -0.000 0.000 0.260 9 A C 0.417 178.003 177.584 0.003 0.000 1.106 9 A CA 0.497 52.535 52.037 0.002 0.000 0.780 9 A CB -0.020 18.981 19.000 0.002 0.000 1.044 9 A HN 1.731 nan 8.150 nan 0.000 0.498 10 A N 4.699 127.521 122.820 0.004 0.000 2.913 10 A HA 0.574 4.894 4.320 -0.000 0.000 0.284 10 A C -2.133 175.455 177.584 0.007 0.000 1.273 10 A CA -0.471 51.569 52.037 0.005 0.000 0.899 10 A CB 0.580 19.584 19.000 0.006 0.000 1.444 10 A HN 0.510 nan 8.150 nan 0.000 0.586 11 P HA -0.032 nan 4.420 nan 0.000 0.220 11 P C 0.259 177.563 177.300 0.008 0.000 1.152 11 P CA 1.084 64.188 63.100 0.006 0.000 0.812 11 P CB 0.262 31.965 31.700 0.005 0.000 0.792 12 D N 0.042 120.446 120.400 0.006 0.000 2.332 12 D HA 0.181 4.821 4.640 -0.000 0.000 0.244 12 D C 0.801 177.106 176.300 0.008 0.000 1.136 12 D CA 0.232 54.235 54.000 0.005 0.000 0.884 12 D CB -0.149 40.653 40.800 0.002 0.000 0.906 12 D HN 0.166 nan 8.370 nan 0.000 0.520 13 A N 0.235 123.063 122.820 0.014 0.000 2.279 13 A HA 0.749 5.069 4.320 -0.000 0.000 0.303 13 A C 0.555 178.161 177.584 0.036 0.000 1.108 13 A CA -0.526 51.525 52.037 0.023 0.000 0.830 13 A CB 0.670 19.685 19.000 0.024 0.000 1.106 13 A HN 0.194 nan 8.150 nan 0.000 0.493 14 R N 0.806 121.340 120.500 0.057 0.000 2.409 14 R HA 0.635 4.975 4.340 -0.000 0.000 0.313 14 R C -1.299 175.121 176.300 0.199 0.000 0.953 14 R CA -0.428 55.736 56.100 0.107 0.000 0.849 14 R CB 0.768 31.105 30.300 0.061 0.000 1.171 14 R HN 0.957 nan 8.270 nan 0.000 0.458 15 V N 1.281 121.294 119.914 0.165 0.000 2.555 15 V HA 0.867 4.987 4.120 -0.000 0.000 0.302 15 V C 0.185 176.253 176.094 -0.043 0.000 1.038 15 V CA -0.986 61.362 62.300 0.079 0.000 0.887 15 V CB 1.900 33.730 31.823 0.012 0.000 0.991 15 V HN 1.109 nan 8.190 nan 0.000 0.434 16 A N 5.541 128.204 122.820 -0.261 0.000 2.318 16 A HA 0.869 5.189 4.320 -0.000 0.000 0.324 16 A C -0.714 176.691 177.584 -0.299 0.000 1.170 16 A CA -0.500 51.239 52.037 -0.498 0.000 0.810 16 A CB 0.566 18.930 19.000 -1.060 0.000 1.198 16 A HN 0.767 nan 8.150 nan 0.000 0.484 17 I N 2.500 122.912 120.570 -0.264 0.000 2.354 17 I HA 0.334 4.504 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 -0.305 60.850 61.300 -0.242 0.000 1.188 17 I CB 2.124 39.986 38.000 -0.229 0.000 1.342 17 I HN 0.715 nan 8.210 nan 0.000 0.457 18 T N 5.045 119.449 114.554 -0.251 0.000 2.758 18 T HA 0.658 5.008 4.350 -0.000 0.000 0.285 18 T C -0.361 174.173 174.700 -0.277 0.000 0.981 18 T CA -0.583 61.371 62.100 -0.243 0.000 0.965 18 T CB 1.290 70.058 68.868 -0.168 0.000 0.927 18 T HN 0.294 nan 8.240 nan 0.000 0.448 19 I N 2.303 122.645 120.570 -0.380 0.000 2.530 19 I HA 0.574 4.744 4.170 -0.000 0.000 0.297 19 I C 0.292 176.319 176.117 -0.150 0.000 1.011 19 I CA -1.389 59.672 61.300 -0.398 0.000 1.107 19 I CB 1.978 39.455 38.000 -0.872 0.000 1.285 19 I HN 0.869 nan 8.210 nan 0.000 0.436 20 A N 6.047 128.855 122.820 -0.019 0.000 2.320 20 A HA 0.338 4.658 4.320 -0.000 0.000 0.287 20 A C 1.166 178.935 177.584 0.308 0.000 1.181 20 A CA -0.568 51.557 52.037 0.147 0.000 0.831 20 A CB 0.352 19.423 19.000 0.118 0.000 1.102 20 A HN 0.925 nan 8.150 nan 0.000 0.513 21 R N 2.526 123.283 120.500 0.427 0.000 2.153 21 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 21 R C 0.125 176.645 176.300 0.367 0.000 1.072 21 R CA 0.243 56.614 56.100 0.451 0.000 0.990 21 R CB -0.184 30.285 30.300 0.281 0.000 0.889 21 R HN 0.461 nan 8.270 nan 0.000 0.452 22 F N 3.822 123.865 119.950 0.154 0.000 2.602 22 F HA 0.043 4.570 4.527 -0.000 0.000 0.385 22 F C 0.100 175.978 175.800 0.129 0.000 1.063 22 F CA 0.049 58.121 58.000 0.121 0.000 1.233 22 F CB -0.113 38.954 39.000 0.111 0.000 1.067 22 F HN 0.296 nan 8.300 nan 0.000 0.564 23 N N 2.598 121.640 118.700 0.571 0.000 2.882 23 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 23 N C 1.394 177.060 175.510 0.260 0.000 1.079 23 N CA 1.190 54.392 53.050 0.253 0.000 0.800 23 N CB -1.337 37.154 38.487 0.008 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.734 119.244 119.800 0.296 0.000 2.234 24 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 24 Q C 1.794 177.932 176.000 0.230 0.000 0.980 24 Q CA 1.489 57.457 55.803 0.275 0.000 0.869 24 Q CB -0.517 28.372 28.738 0.252 0.000 0.912 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 F N 0.940 120.955 119.950 0.108 0.000 2.147 25 F HA -0.223 4.304 4.527 -0.000 0.000 0.301 25 F C 1.588 177.427 175.800 0.065 0.000 1.084 25 F CA 1.704 59.750 58.000 0.076 0.000 1.268 25 F CB 0.028 39.066 39.000 0.065 0.000 1.009 25 F HN 0.113 nan 8.300 nan 0.000 0.486 26 I N -0.584 120.154 120.570 0.281 0.000 2.512 26 I HA -0.185 3.984 4.170 -0.000 0.000 0.247 26 I C 1.895 178.054 176.117 0.070 0.000 1.094 26 I CA 0.473 61.870 61.300 0.162 0.000 1.427 26 I CB -0.483 37.621 38.000 0.173 0.000 1.149 26 I HN -0.031 nan 8.210 nan 0.000 0.438 27 N N 1.146 119.904 118.700 0.098 0.000 2.258 27 N HA -0.206 4.534 4.740 -0.000 0.000 0.187 27 N C 1.264 176.811 175.510 0.063 0.000 1.012 27 N CA 1.289 54.379 53.050 0.066 0.000 0.870 27 N CB -0.452 38.100 38.487 0.108 0.000 0.977 27 N HN 0.340 nan 8.380 nan 0.000 0.434 28 D N -0.046 120.409 120.400 0.092 0.000 2.097 28 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 28 D C 1.883 178.189 176.300 0.009 0.000 0.989 28 D CA 0.849 54.900 54.000 0.084 0.000 0.827 28 D CB -0.351 40.471 40.800 0.036 0.000 0.966 28 D HN 0.101 nan 8.370 nan 0.000 0.456 29 S N -0.262 115.417 115.700 -0.035 0.000 2.383 29 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 29 S C 1.924 176.506 174.600 -0.030 0.000 1.026 29 S CA 0.296 58.471 58.200 -0.041 0.000 0.981 29 S CB -0.243 62.923 63.200 -0.056 0.000 0.818 29 S HN 0.035 nan 8.310 nan 0.000 0.472 30 L N 1.374 122.581 121.223 -0.028 0.000 2.021 30 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 30 L C 2.228 179.061 176.870 -0.062 0.000 1.074 30 L CA 1.539 56.352 54.840 -0.045 0.000 0.760 30 L CB -1.069 40.957 42.059 -0.054 0.000 0.889 30 L HN 0.370 nan 8.230 nan 0.000 0.433 31 L N -0.509 120.675 121.223 -0.065 0.000 1.961 31 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 31 L C 2.203 179.044 176.870 -0.049 0.000 1.072 31 L CA 1.872 56.663 54.840 -0.082 0.000 0.749 31 L CB -1.257 40.755 42.059 -0.079 0.000 0.889 31 L HN 0.300 nan 8.230 nan 0.000 0.432 32 D N -0.162 120.224 120.400 -0.024 0.000 2.191 32 D HA -0.240 4.400 4.640 -0.000 0.000 0.190 32 D C 2.049 178.336 176.300 -0.023 0.000 1.007 32 D CA 1.675 55.665 54.000 -0.016 0.000 0.865 32 D CB -0.812 39.980 40.800 -0.014 0.000 0.929 32 D HN 0.560 nan 8.370 nan 0.000 0.447 33 G N 0.654 109.437 108.800 -0.028 0.000 2.459 33 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 33 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 33 G C 1.753 176.635 174.900 -0.031 0.000 1.183 33 G CA 1.906 46.990 45.100 -0.027 0.000 0.776 33 G HN 0.463 nan 8.290 nan 0.000 0.552 34 A N 0.169 122.962 122.820 -0.044 0.000 1.865 34 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 34 A C 2.661 180.219 177.584 -0.042 0.000 1.191 34 A CA 2.477 54.484 52.037 -0.050 0.000 0.623 34 A CB -0.915 18.040 19.000 -0.075 0.000 0.826 34 A HN 0.401 nan 8.150 nan 0.000 0.444 35 V N 0.733 120.621 119.914 -0.043 0.000 2.231 35 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 35 V C 2.331 178.413 176.094 -0.019 0.000 1.054 35 V CA 2.731 65.013 62.300 -0.031 0.000 1.015 35 V CB -1.257 30.552 31.823 -0.023 0.000 0.638 35 V HN 0.790 nan 8.190 nan 0.000 0.444 36 D N 0.390 120.781 120.400 -0.016 0.000 2.106 36 D HA -0.224 4.416 4.640 -0.000 0.000 0.191 36 D C 2.082 178.375 176.300 -0.011 0.000 0.997 36 D CA 1.894 55.888 54.000 -0.011 0.000 0.834 36 D CB -0.283 40.511 40.800 -0.010 0.000 0.956 36 D HN 0.398 nan 8.370 nan 0.000 0.448 37 A N 0.432 123.243 122.820 -0.015 0.000 1.870 37 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 37 A C 2.449 180.026 177.584 -0.011 0.000 1.224 37 A CA 2.077 54.106 52.037 -0.013 0.000 0.650 37 A CB -1.352 17.638 19.000 -0.017 0.000 0.836 37 A HN 0.434 nan 8.150 nan 0.000 0.454 38 L N -0.723 120.491 121.223 -0.015 0.000 1.976 38 L HA -0.298 4.042 4.340 -0.000 0.000 0.223 38 L C 3.138 180.005 176.870 -0.005 0.000 1.081 38 L CA 2.607 57.440 54.840 -0.011 0.000 0.784 38 L CB -1.250 40.799 42.059 -0.016 0.000 0.896 38 L HN 0.780 nan 8.230 nan 0.000 0.438 39 T N -1.955 112.596 114.554 -0.005 0.000 2.612 39 T HA -0.279 4.071 4.350 -0.000 0.000 0.259 39 T C 1.944 176.643 174.700 -0.001 0.000 1.065 39 T CA 1.279 63.379 62.100 -0.001 0.000 1.167 39 T CB -0.535 68.333 68.868 0.000 0.000 0.863 39 T HN 0.266 nan 8.240 nan 0.000 0.407 40 R N 0.404 120.903 120.500 -0.002 0.000 2.103 40 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 40 R C 2.277 178.576 176.300 -0.001 0.000 1.142 40 R CA 1.788 57.887 56.100 -0.001 0.000 0.960 40 R CB -0.295 30.003 30.300 -0.002 0.000 0.858 40 R HN 0.464 nan 8.270 nan 0.000 0.439 41 I N -0.649 119.919 120.570 -0.003 0.000 2.512 41 I HA 0.058 4.227 4.170 -0.000 0.000 0.247 41 I C 2.260 178.377 176.117 -0.001 0.000 1.094 41 I CA 1.330 62.628 61.300 -0.002 0.000 1.427 41 I CB -1.201 36.797 38.000 -0.003 0.000 1.149 41 I HN 0.367 nan 8.210 nan 0.000 0.438 42 G N -0.442 108.358 108.800 -0.002 0.000 2.985 42 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.209 42 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.209 42 G C 0.823 175.724 174.900 0.002 0.000 1.165 42 G CA 0.133 45.233 45.100 -0.000 0.000 0.776 42 G HN 0.362 nan 8.290 nan 0.000 0.541 43 Q N -1.536 118.265 119.800 0.002 0.000 2.460 43 Q HA -0.164 4.175 4.340 -0.000 0.000 0.248 43 Q C 0.390 176.393 176.000 0.005 0.000 0.847 43 Q CA 0.389 56.194 55.803 0.003 0.000 1.214 43 Q CB -2.182 26.557 28.738 0.003 0.000 1.523 43 Q HN 0.274 nan 8.270 nan 0.000 0.602 44 V N 1.308 121.225 119.914 0.005 0.000 2.572 44 V HA 0.093 4.213 4.120 -0.000 0.000 0.291 44 V C 0.878 176.977 176.094 0.010 0.000 1.039 44 V CA -0.093 62.212 62.300 0.009 0.000 1.055 44 V CB 1.196 33.024 31.823 0.009 0.000 0.969 44 V HN 0.031 nan 8.190 nan 0.000 0.482 45 K N 4.581 124.989 120.400 0.012 0.000 2.339 45 K HA 0.080 4.400 4.320 -0.000 0.000 0.286 45 K C 0.978 177.588 176.600 0.016 0.000 1.050 45 K CA -0.159 56.135 56.287 0.012 0.000 0.956 45 K CB 0.769 33.276 32.500 0.011 0.000 0.990 45 K HN 0.846 nan 8.250 nan 0.000 0.475 46 D N 1.853 122.262 120.400 0.015 0.000 2.338 46 D HA -0.112 4.528 4.640 -0.000 0.000 0.239 46 D C 0.012 176.326 176.300 0.024 0.000 1.095 46 D CA 0.227 54.238 54.000 0.017 0.000 0.888 46 D CB 0.015 40.823 40.800 0.014 0.000 0.899 46 D HN 0.571 nan 8.370 nan 0.000 0.525 47 D N -1.104 119.311 120.400 0.026 0.000 2.369 47 D HA -0.000 4.640 4.640 -0.000 0.000 0.211 47 D C 1.051 177.377 176.300 0.043 0.000 1.077 47 D CA -0.332 53.687 54.000 0.032 0.000 0.842 47 D CB -0.028 40.787 40.800 0.024 0.000 0.947 47 D HN -0.117 nan 8.370 nan 0.000 0.509 48 N N 0.323 119.050 118.700 0.044 0.000 2.299 48 N HA 0.163 4.903 4.740 -0.000 0.000 0.187 48 N C -0.088 175.478 175.510 0.093 0.000 1.099 48 N CA 0.059 53.148 53.050 0.064 0.000 0.867 48 N CB 1.141 39.656 38.487 0.046 0.000 0.974 48 N HN 0.329 nan 8.380 nan 0.000 0.477 49 I N 1.482 122.089 120.570 0.061 0.000 2.325 49 I HA 0.081 4.251 4.170 -0.000 0.000 0.291 49 I C 0.410 176.553 176.117 0.043 0.000 1.019 49 I CA -0.221 61.103 61.300 0.039 0.000 1.302 49 I CB 1.238 39.244 38.000 0.009 0.000 1.401 49 I HN -0.109 nan 8.210 nan 0.000 0.485 50 T N 4.361 118.927 114.554 0.021 0.000 2.863 50 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 50 T C -0.798 173.841 174.700 -0.102 0.000 1.009 50 T CA -0.635 61.466 62.100 0.003 0.000 0.989 50 T CB 1.789 70.717 68.868 0.099 0.000 1.004 50 T HN 0.188 nan 8.240 nan 0.000 0.455 51 V N 4.144 124.014 119.914 -0.074 0.000 2.409 51 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 51 V C -0.494 175.521 176.094 -0.132 0.000 1.020 51 V CA -0.704 61.504 62.300 -0.152 0.000 0.848 51 V CB 1.751 33.494 31.823 -0.133 0.000 0.990 51 V HN 0.903 nan 8.190 nan 0.000 0.430 52 V N 4.380 124.166 119.914 -0.213 0.000 2.350 52 V HA 0.374 4.493 4.120 -0.000 0.000 0.285 52 V C -0.847 175.160 176.094 -0.145 0.000 1.014 52 V CA -0.794 61.444 62.300 -0.104 0.000 0.831 52 V CB 1.316 33.088 31.823 -0.085 0.000 1.000 52 V HN 0.898 nan 8.190 nan 0.000 0.433 53 W N 5.193 126.485 121.300 -0.013 0.000 2.437 53 W HA 0.522 5.182 4.660 -0.000 0.000 0.312 53 W C 0.311 176.835 176.519 0.008 0.000 1.242 53 W CA -0.456 56.889 57.345 -0.000 0.000 1.340 53 W CB 0.970 30.434 29.460 0.007 0.000 1.327 53 W HN 0.525 nan 8.180 nan 0.000 0.476 54 V N 3.241 123.267 119.914 0.187 0.000 2.713 54 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 54 V C -1.440 174.770 176.094 0.193 0.000 1.052 54 V CA -2.296 60.094 62.300 0.151 0.000 0.967 54 V CB 1.567 33.439 31.823 0.082 0.000 1.019 54 V HN 0.300 nan 8.190 nan 0.000 0.459 55 P HA 0.051 nan 4.420 nan 0.000 0.210 55 P C 0.753 178.188 177.300 0.224 0.000 1.191 55 P CA 1.598 64.798 63.100 0.166 0.000 0.917 55 P CB -0.029 31.740 31.700 0.116 0.000 0.778 56 G N -1.801 107.135 108.800 0.228 0.000 2.491 56 G HA2 0.435 4.395 3.960 -0.000 0.000 0.327 56 G HA3 0.435 4.395 3.960 -0.000 0.000 0.327 56 G C 0.991 176.021 174.900 0.216 0.000 1.189 56 G CA 0.140 45.417 45.100 0.296 0.000 0.956 56 G HN 0.215 nan 8.290 nan 0.000 0.491 57 A N -0.435 122.499 122.820 0.188 0.000 2.066 57 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 57 A C 1.877 179.532 177.584 0.118 0.000 1.157 57 A CA 1.269 53.364 52.037 0.097 0.000 0.670 57 A CB -0.593 18.428 19.000 0.034 0.000 0.804 57 A HN 0.750 nan 8.150 nan 0.000 0.453 58 Y N 1.480 121.807 120.300 0.045 0.000 2.403 58 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 58 Y C 1.840 177.761 175.900 0.035 0.000 1.143 58 Y CA 1.815 59.935 58.100 0.033 0.000 1.257 58 Y CB 0.143 38.635 38.460 0.052 0.000 0.984 58 Y HN 0.425 nan 8.280 nan 0.000 0.550 59 E N -0.191 120.032 120.200 0.038 0.000 2.385 59 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 59 E C 2.319 178.882 176.600 -0.061 0.000 1.013 59 E CA 0.394 56.776 56.400 -0.029 0.000 0.866 59 E CB -0.515 29.220 29.700 0.059 0.000 0.832 59 E HN 0.510 nan 8.360 nan 0.000 0.500 60 L N 1.126 122.321 121.223 -0.048 0.000 2.034 60 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 60 L C -0.462 176.365 176.870 -0.072 0.000 1.077 60 L CA 1.894 56.698 54.840 -0.060 0.000 0.769 60 L CB -1.901 40.120 42.059 -0.063 0.000 0.890 60 L HN 0.139 nan 8.230 nan 0.000 0.435 61 P HA -0.225 nan 4.420 nan 0.000 0.208 61 P C 2.001 179.258 177.300 -0.073 0.000 1.195 61 P CA 1.284 64.335 63.100 -0.082 0.000 0.927 61 P CB -0.038 31.590 31.700 -0.119 0.000 0.778 62 L N -1.019 120.151 121.223 -0.089 0.000 2.030 62 L HA -0.343 3.997 4.340 -0.000 0.000 0.222 62 L C 2.248 179.096 176.870 -0.036 0.000 1.082 62 L CA 2.510 57.316 54.840 -0.057 0.000 0.785 62 L CB -1.156 40.869 42.059 -0.056 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.637 122.160 122.820 -0.038 0.000 1.865 63 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 63 A C 2.311 179.869 177.584 -0.043 0.000 1.191 63 A CA 2.721 54.739 52.037 -0.032 0.000 0.623 63 A CB -1.107 17.872 19.000 -0.035 0.000 0.826 63 A HN 0.633 nan 8.150 nan 0.000 0.444 64 T N -1.947 112.573 114.554 -0.056 0.000 2.867 64 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 64 T C 1.730 176.413 174.700 -0.028 0.000 1.057 64 T CA 1.632 63.697 62.100 -0.059 0.000 1.136 64 T CB -0.340 68.490 68.868 -0.063 0.000 0.874 64 T HN 0.631 nan 8.240 nan 0.000 0.466 65 E N 1.368 121.555 120.200 -0.022 0.000 2.023 65 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 65 E C 2.532 179.137 176.600 0.009 0.000 1.003 65 E CA 1.284 57.680 56.400 -0.008 0.000 0.809 65 E CB -0.656 29.035 29.700 -0.015 0.000 0.755 65 E HN 0.633 nan 8.360 nan 0.000 0.449 66 A N 1.411 124.236 122.820 0.009 0.000 1.884 66 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 66 A C 2.306 179.926 177.584 0.060 0.000 1.197 66 A CA 1.973 54.027 52.037 0.028 0.000 0.637 66 A CB -1.036 17.979 19.000 0.026 0.000 0.827 66 A HN 0.388 nan 8.150 nan 0.000 0.450 67 L N -1.258 119.998 121.223 0.056 0.000 2.079 67 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 67 L C 3.100 180.086 176.870 0.193 0.000 1.081 67 L CA 1.213 56.131 54.840 0.131 0.000 0.752 67 L CB -0.709 41.314 42.059 -0.060 0.000 0.896 67 L HN 0.500 nan 8.230 nan 0.000 0.433 68 A N -0.116 122.761 122.820 0.094 0.000 1.872 68 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 68 A C 2.310 179.934 177.584 0.067 0.000 1.187 68 A CA 1.091 53.179 52.037 0.085 0.000 0.614 68 A CB -0.249 18.776 19.000 0.042 0.000 0.826 68 A HN 0.193 nan 8.150 nan 0.000 0.442 69 K N 0.401 120.830 120.400 0.048 0.000 2.103 69 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 69 K C 2.273 178.893 176.600 0.033 0.000 1.048 69 K CA 1.392 57.698 56.287 0.032 0.000 0.930 69 K CB -0.732 31.782 32.500 0.024 0.000 0.716 69 K HN 0.521 nan 8.250 nan 0.000 0.444 70 S N 0.042 115.774 115.700 0.053 0.000 2.407 70 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 70 S C 1.669 176.267 174.600 -0.004 0.000 1.036 70 S CA 2.251 60.472 58.200 0.036 0.000 1.013 70 S CB -0.438 62.813 63.200 0.084 0.000 0.820 70 S HN 0.569 nan 8.310 nan 0.000 0.476 71 G N -0.137 108.671 108.800 0.013 0.000 2.220 71 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.269 71 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.269 71 G C 1.021 175.868 174.900 -0.088 0.000 0.977 71 G CA 1.240 46.329 45.100 -0.018 0.000 0.634 71 G HN 1.159 nan 8.290 nan 0.000 0.539 72 K N -1.059 119.219 120.400 -0.204 0.000 2.283 72 K HA 0.378 4.698 4.320 -0.000 0.000 0.202 72 K C 0.776 177.016 176.600 -0.599 0.000 1.048 72 K CA 1.516 57.519 56.287 -0.473 0.000 0.948 72 K CB -0.296 31.772 32.500 -0.719 0.000 0.742 72 K HN 0.743 nan 8.250 nan 0.000 0.458 73 Y N -0.343 119.952 120.300 -0.008 0.000 2.468 73 Y HA 0.321 4.871 4.550 -0.000 0.000 0.342 73 Y C 0.646 176.540 175.900 -0.009 0.000 1.021 73 Y CA -1.536 56.558 58.100 -0.010 0.000 1.079 73 Y CB 2.190 40.642 38.460 -0.013 0.000 1.226 73 Y HN 0.031 nan 8.280 nan 0.000 0.460 74 D N 1.379 121.867 120.400 0.147 0.000 2.323 74 D HA 0.267 4.907 4.640 -0.000 0.000 0.209 74 D C 0.064 176.403 176.300 0.066 0.000 0.973 74 D CA 0.828 54.874 54.000 0.076 0.000 0.874 74 D CB 0.516 41.347 40.800 0.051 0.000 0.930 74 D HN 0.538 nan 8.370 nan 0.000 0.521 75 A N -0.045 122.823 122.820 0.079 0.000 2.590 75 A HA 0.440 4.760 4.320 -0.000 0.000 0.296 75 A C -1.497 176.084 177.584 -0.004 0.000 1.050 75 A CA -0.625 51.432 52.037 0.033 0.000 0.697 75 A CB 1.193 20.203 19.000 0.017 0.000 1.277 75 A HN -0.110 nan 8.150 nan 0.000 0.411 76 V N 1.591 121.484 119.914 -0.034 0.000 2.448 76 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 76 V C -0.230 175.817 176.094 -0.078 0.000 1.025 76 V CA -0.658 61.587 62.300 -0.091 0.000 0.859 76 V CB 1.628 33.389 31.823 -0.103 0.000 0.988 76 V HN 0.766 nan 8.190 nan 0.000 0.431 77 V N 4.157 124.008 119.914 -0.105 0.000 2.383 77 V HA 0.649 4.769 4.120 -0.000 0.000 0.275 77 V C 0.576 176.589 176.094 -0.135 0.000 1.036 77 V CA -0.384 61.855 62.300 -0.101 0.000 0.889 77 V CB 1.456 33.219 31.823 -0.101 0.000 0.985 77 V HN 0.978 nan 8.190 nan 0.000 0.459 78 A N 6.640 129.384 122.820 -0.128 0.000 2.253 78 A HA 0.767 5.087 4.320 -0.000 0.000 0.316 78 A C -0.888 176.569 177.584 -0.212 0.000 1.327 78 A CA -0.361 51.579 52.037 -0.162 0.000 0.917 78 A CB 0.177 19.098 19.000 -0.131 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.341 123.437 121.223 -0.212 0.000 2.322 79 L HA 0.871 5.211 4.340 -0.000 0.000 0.281 79 L C 0.596 177.354 176.870 -0.185 0.000 1.014 79 L CA 0.187 54.902 54.840 -0.209 0.000 0.815 79 L CB 1.517 43.453 42.059 -0.205 0.000 1.247 79 L HN 0.934 nan 8.230 nan 0.000 0.421 80 G N 0.997 109.692 108.800 -0.175 0.000 2.466 80 G HA2 0.520 4.480 3.960 -0.000 0.000 0.291 80 G HA3 0.520 4.480 3.960 -0.000 0.000 0.291 80 G C -1.594 173.242 174.900 -0.107 0.000 1.460 80 G CA -0.451 44.579 45.100 -0.115 0.000 0.791 80 G HN 0.360 nan 8.290 nan 0.000 0.505 81 T N -0.019 114.496 114.554 -0.064 0.000 2.861 81 T HA 0.597 4.947 4.350 -0.000 0.000 0.287 81 T C -0.801 173.857 174.700 -0.070 0.000 1.003 81 T CA -0.331 61.738 62.100 -0.053 0.000 0.977 81 T CB 1.737 70.594 68.868 -0.019 0.000 0.996 81 T HN 0.649 nan 8.240 nan 0.000 0.448 82 V N 5.307 125.208 119.914 -0.023 0.000 2.357 82 V HA 0.465 4.585 4.120 -0.000 0.000 0.281 82 V C -0.294 175.913 176.094 0.188 0.000 1.015 82 V CA -0.730 61.580 62.300 0.016 0.000 0.827 82 V CB 0.934 32.731 31.823 -0.044 0.000 1.018 82 V HN 0.786 nan 8.190 nan 0.000 0.432 83 I N 3.894 124.534 120.570 0.117 0.000 2.385 83 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 83 I C 0.705 176.892 176.117 0.117 0.000 0.988 83 I CA -0.595 60.766 61.300 0.102 0.000 1.265 83 I CB 1.352 39.354 38.000 0.003 0.000 1.388 83 I HN 0.556 nan 8.210 nan 0.000 0.480 84 R N 4.005 124.412 120.500 -0.155 0.000 2.489 84 R HA 0.340 4.680 4.340 -0.000 0.000 0.287 84 R C 0.160 176.379 176.300 -0.135 0.000 1.053 84 R CA 0.144 55.998 56.100 -0.409 0.000 1.036 84 R CB 0.642 30.391 30.300 -0.918 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.385 110.171 108.800 -0.023 0.000 2.990 85 G HA2 0.319 4.278 3.960 -0.000 0.000 0.208 85 G HA3 0.319 4.278 3.960 -0.000 0.000 0.208 85 G C 0.581 175.479 174.900 -0.003 0.000 1.334 85 G CA -0.299 44.807 45.100 0.010 0.000 1.024 85 G HN 0.679 nan 8.290 nan 0.000 0.574 86 G N -1.141 107.669 108.800 0.017 0.000 2.484 86 G HA2 0.247 4.207 3.960 -0.000 0.000 0.218 86 G HA3 0.247 4.207 3.960 -0.000 0.000 0.218 86 G C 0.984 175.902 174.900 0.031 0.000 1.130 86 G CA 1.757 46.864 45.100 0.012 0.000 0.784 86 G HN 0.968 nan 8.290 nan 0.000 0.543 87 T N -3.823 110.770 114.554 0.066 0.000 2.919 87 T HA 0.633 4.983 4.350 -0.000 0.000 0.282 87 T C 1.008 175.787 174.700 0.132 0.000 1.020 87 T CA 0.073 62.231 62.100 0.096 0.000 0.994 87 T CB 1.934 70.872 68.868 0.117 0.000 1.180 87 T HN 0.208 nan 8.240 nan 0.000 0.566 88 A N -0.573 122.334 122.820 0.145 0.000 2.327 88 A HA 0.106 4.426 4.320 -0.000 0.000 0.228 88 A C 1.792 179.466 177.584 0.149 0.000 1.275 88 A CA 0.202 52.306 52.037 0.111 0.000 0.875 88 A CB -1.447 17.588 19.000 0.059 0.000 0.925 88 A HN 1.044 nan 8.150 nan 0.000 0.493 89 H N -0.694 118.473 119.070 0.162 0.000 2.352 89 H HA -0.235 4.320 4.556 -0.000 0.000 0.299 89 H C 1.744 177.149 175.328 0.127 0.000 1.097 89 H CA 2.201 58.360 56.048 0.185 0.000 1.311 89 H CB -0.243 29.601 29.762 0.138 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.939 121.895 119.950 0.011 0.000 2.115 90 F HA -0.269 4.258 4.527 -0.000 0.000 0.300 90 F C 2.430 178.138 175.800 -0.154 0.000 1.092 90 F CA 2.194 60.154 58.000 -0.066 0.000 1.245 90 F CB -0.325 38.657 39.000 -0.031 0.000 0.995 90 F HN 0.160 nan 8.300 nan 0.000 0.481 91 E N -0.517 119.555 120.200 -0.212 0.000 2.058 91 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 91 E C 1.950 178.240 176.600 -0.517 0.000 0.997 91 E CA 2.103 58.227 56.400 -0.459 0.000 0.801 91 E CB -0.503 28.841 29.700 -0.594 0.000 0.746 91 E HN 0.637 nan 8.360 nan 0.000 0.450 92 Y N -1.164 119.026 120.300 -0.184 0.000 2.365 92 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 92 Y C 2.090 177.888 175.900 -0.170 0.000 1.119 92 Y CA 0.391 58.397 58.100 -0.157 0.000 1.203 92 Y CB -0.436 37.936 38.460 -0.147 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.549 93 V N 0.031 119.831 119.914 -0.191 0.000 2.229 93 V HA -0.289 3.831 4.120 -0.000 0.000 0.243 93 V C 2.568 178.624 176.094 -0.064 0.000 1.042 93 V CA 1.920 64.153 62.300 -0.112 0.000 1.000 93 V CB -1.411 30.270 31.823 -0.235 0.000 0.637 93 V HN 0.388 nan 8.190 nan 0.000 0.446 94 A N 0.366 123.023 122.820 -0.272 0.000 1.978 94 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 94 A C 2.293 179.813 177.584 -0.107 0.000 1.170 94 A CA 2.105 54.001 52.037 -0.234 0.000 0.636 94 A CB -1.168 17.510 19.000 -0.537 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.448 95 G N -0.594 108.132 108.800 -0.123 0.000 2.454 95 G HA2 0.102 4.062 3.960 -0.000 0.000 0.214 95 G HA3 0.102 4.062 3.960 -0.000 0.000 0.214 95 G C 1.528 176.444 174.900 0.026 0.000 1.217 95 G CA 0.941 46.013 45.100 -0.046 0.000 0.799 95 G HN 0.749 nan 8.290 nan 0.000 0.538 96 G N 0.546 109.407 108.800 0.102 0.000 2.564 96 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 96 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 96 G C 1.609 176.529 174.900 0.034 0.000 1.124 96 G CA 1.518 46.691 45.100 0.122 0.000 0.764 96 G HN 0.693 nan 8.290 nan 0.000 0.550 97 A N 0.177 123.033 122.820 0.059 0.000 1.920 97 A HA 0.259 4.579 4.320 -0.000 0.000 0.209 97 A C 2.514 180.181 177.584 0.137 0.000 1.229 97 A CA 1.523 53.596 52.037 0.059 0.000 0.671 97 A CB -0.634 18.412 19.000 0.077 0.000 0.886 97 A HN 0.371 nan 8.150 nan 0.000 0.461 98 S N 0.654 116.446 115.700 0.153 0.000 2.359 98 S HA -0.229 4.240 4.470 -0.000 0.000 0.224 98 S C 1.735 176.307 174.600 -0.046 0.000 1.035 98 S CA 2.101 60.323 58.200 0.038 0.000 1.018 98 S CB -0.629 62.441 63.200 -0.216 0.000 0.876 98 S HN 0.697 nan 8.310 nan 0.000 0.448 99 N N 0.373 119.051 118.700 -0.036 0.000 2.250 99 N HA 0.098 4.838 4.740 -0.000 0.000 0.181 99 N C 2.046 177.542 175.510 -0.024 0.000 1.017 99 N CA 0.732 53.758 53.050 -0.040 0.000 0.866 99 N CB -0.601 37.870 38.487 -0.027 0.000 0.985 99 N HN 0.488 nan 8.380 nan 0.000 0.429 100 G N 1.769 110.556 108.800 -0.021 0.000 2.514 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G C 1.423 176.311 174.900 -0.019 0.000 1.198 100 G CA 0.706 45.783 45.100 -0.038 0.000 0.780 100 G HN 0.128 nan 8.290 nan 0.000 0.565 101 L N 0.713 121.943 121.223 0.012 0.000 2.012 101 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 101 L C 3.471 180.353 176.870 0.022 0.000 1.073 101 L CA 1.150 56.010 54.840 0.034 0.000 0.748 101 L CB -0.484 41.645 42.059 0.116 0.000 0.891 101 L HN 0.332 nan 8.230 nan 0.000 0.431 102 A N -1.032 121.791 122.820 0.004 0.000 1.940 102 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 102 A C 2.539 180.112 177.584 -0.018 0.000 1.176 102 A CA 2.159 54.184 52.037 -0.022 0.000 0.631 102 A CB -0.694 18.268 19.000 -0.064 0.000 0.814 102 A HN 0.391 nan 8.150 nan 0.000 0.446 103 S N -0.730 114.959 115.700 -0.019 0.000 2.345 103 S HA -0.130 4.340 4.470 -0.000 0.000 0.220 103 S C 1.939 176.532 174.600 -0.011 0.000 1.031 103 S CA 1.542 59.733 58.200 -0.016 0.000 0.996 103 S CB -0.584 62.606 63.200 -0.018 0.000 0.882 103 S HN 0.310 nan 8.310 nan 0.000 0.445 104 V N 2.456 122.364 119.914 -0.011 0.000 2.250 104 V HA -0.291 3.829 4.120 -0.000 0.000 0.250 104 V C 2.859 178.952 176.094 -0.002 0.000 1.060 104 V CA 2.169 64.465 62.300 -0.007 0.000 1.030 104 V CB -1.454 30.363 31.823 -0.010 0.000 0.643 104 V HN 0.644 nan 8.190 nan 0.000 0.445 105 A N -0.868 121.952 122.820 0.000 0.000 1.883 105 A HA -0.348 3.972 4.320 -0.000 0.000 0.217 105 A C 2.266 179.850 177.584 0.000 0.000 1.186 105 A CA 2.360 54.398 52.037 0.003 0.000 0.624 105 A CB -0.628 18.375 19.000 0.005 0.000 0.822 105 A HN 0.673 nan 8.150 nan 0.000 0.444 106 Q N -0.751 119.046 119.800 -0.004 0.000 2.167 106 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 106 Q C 1.006 177.004 176.000 -0.004 0.000 0.970 106 Q CA 1.826 57.626 55.803 -0.006 0.000 0.855 106 Q CB -0.114 28.618 28.738 -0.011 0.000 0.911 106 Q HN 0.624 nan 8.270 nan 0.000 0.438 107 D N -0.142 120.256 120.400 -0.003 0.000 2.162 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 107 D C 1.982 178.283 176.300 0.002 0.000 0.964 107 D CA 1.508 55.507 54.000 -0.001 0.000 0.847 107 D CB -0.204 40.594 40.800 -0.002 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.537 115.166 115.700 0.004 0.000 2.527 108 S HA 0.184 4.653 4.470 -0.000 0.000 0.222 108 S C 1.901 176.507 174.600 0.009 0.000 0.985 108 S CA 0.893 59.098 58.200 0.009 0.000 0.921 108 S CB -0.015 63.193 63.200 0.014 0.000 0.772 108 S HN 0.311 nan 8.310 nan 0.000 0.529 109 G N 0.602 109.406 108.800 0.007 0.000 2.196 109 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.268 109 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.268 109 G C 0.150 175.056 174.900 0.010 0.000 0.975 109 G CA 0.454 45.558 45.100 0.006 0.000 0.648 109 G HN 0.782 nan 8.290 nan 0.000 0.538 110 V N 1.831 121.754 119.914 0.015 0.000 2.583 110 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 110 V C -1.499 174.604 176.094 0.016 0.000 1.051 110 V CA -1.436 60.877 62.300 0.021 0.000 1.010 110 V CB 1.374 33.216 31.823 0.032 0.000 0.988 110 V HN 0.099 nan 8.190 nan 0.000 0.478 111 P HA 0.233 nan 4.420 nan 0.000 0.271 111 P C -0.880 176.426 177.300 0.010 0.000 1.220 111 P CA -0.002 63.105 63.100 0.012 0.000 0.768 111 P CB 0.661 32.368 31.700 0.011 0.000 0.848 112 V N 3.021 122.943 119.914 0.013 0.000 2.448 112 V HA 0.605 4.725 4.120 -0.000 0.000 0.295 112 V C 0.210 176.325 176.094 0.036 0.000 1.025 112 V CA -0.925 61.384 62.300 0.015 0.000 0.859 112 V CB 1.526 33.361 31.823 0.019 0.000 0.988 112 V HN 0.598 nan 8.190 nan 0.000 0.431 113 A N 4.435 127.268 122.820 0.022 0.000 2.289 113 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 113 A C -0.661 176.961 177.584 0.064 0.000 1.208 113 A CA -0.287 51.774 52.037 0.039 0.000 0.845 113 A CB 0.110 19.110 19.000 -0.000 0.000 1.125 113 A HN 0.794 nan 8.150 nan 0.000 0.517 114 F N 3.768 123.696 119.950 -0.037 0.000 2.567 114 F HA 0.467 4.994 4.527 -0.000 0.000 0.352 114 F C 1.074 176.853 175.800 -0.035 0.000 1.229 114 F CA -0.353 57.624 58.000 -0.038 0.000 1.228 114 F CB 0.300 39.281 39.000 -0.033 0.000 1.568 114 F HN 0.514 nan 8.300 nan 0.000 0.634 115 G N 4.914 113.530 108.800 -0.306 0.000 4.198 115 G HA2 0.430 4.390 3.960 -0.000 0.000 0.282 115 G HA3 0.430 4.390 3.960 -0.000 0.000 0.282 115 G C -1.044 173.598 174.900 -0.430 0.000 1.262 115 G CA -0.276 44.656 45.100 -0.280 0.000 1.473 115 G HN 0.337 nan 8.290 nan 0.000 0.624 116 V N 1.711 121.145 119.914 -0.801 0.000 2.357 116 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 116 V C 0.378 176.275 176.094 -0.327 0.000 1.018 116 V CA -0.961 60.951 62.300 -0.647 0.000 0.841 116 V CB 1.449 32.711 31.823 -0.937 0.000 0.991 116 V HN 0.283 nan 8.190 nan 0.000 0.437 117 L N 4.782 125.917 121.223 -0.147 0.000 2.416 117 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 117 L C 0.488 177.377 176.870 0.033 0.000 1.161 117 L CA 0.232 55.057 54.840 -0.026 0.000 0.845 117 L CB 1.059 43.113 42.059 -0.009 0.000 1.119 117 L HN 0.829 nan 8.230 nan 0.000 0.464 118 T N -1.431 113.190 114.554 0.112 0.000 3.209 118 T HA 0.341 4.691 4.350 -0.000 0.000 0.366 118 T C -0.049 174.799 174.700 0.247 0.000 1.293 118 T CA -0.836 61.398 62.100 0.223 0.000 1.417 118 T CB 0.630 69.631 68.868 0.221 0.000 1.013 118 T HN 0.668 nan 8.240 nan 0.000 0.572 119 T N -0.846 113.818 114.554 0.184 0.000 2.922 119 T HA 0.577 4.927 4.350 -0.000 0.000 0.281 119 T C 0.572 175.242 174.700 -0.050 0.000 1.005 119 T CA -0.817 61.322 62.100 0.064 0.000 0.982 119 T CB 1.842 70.730 68.868 0.034 0.000 1.158 119 T HN 0.124 nan 8.240 nan 0.000 0.566 120 E N 0.294 120.437 120.200 -0.094 0.000 2.307 120 E HA 0.172 4.522 4.350 -0.000 0.000 0.195 120 E C 0.873 177.404 176.600 -0.115 0.000 0.975 120 E CA 0.421 56.720 56.400 -0.169 0.000 0.878 120 E CB 0.311 29.932 29.700 -0.132 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.706 114.957 115.700 -0.063 0.000 2.627 121 S HA 0.387 4.857 4.470 -0.000 0.000 0.283 121 S C 0.764 175.351 174.600 -0.023 0.000 1.127 121 S CA -0.701 57.472 58.200 -0.044 0.000 0.863 121 S CB 1.034 64.212 63.200 -0.037 0.000 1.121 121 S HN -0.148 nan 8.310 nan 0.000 0.479 122 I N 1.153 121.709 120.570 -0.023 0.000 2.286 122 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 122 I C 2.645 178.764 176.117 0.003 0.000 1.115 122 I CA 1.700 62.993 61.300 -0.013 0.000 1.392 122 I CB -0.885 37.092 38.000 -0.037 0.000 1.065 122 I HN 0.953 nan 8.210 nan 0.000 0.418 123 E N 1.234 121.432 120.200 -0.004 0.000 2.065 123 E HA -0.300 4.050 4.350 -0.000 0.000 0.201 123 E C 2.154 178.762 176.600 0.014 0.000 1.016 123 E CA 1.962 58.366 56.400 0.006 0.000 0.818 123 E CB -0.305 29.393 29.700 -0.003 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.424 119.380 119.800 0.007 0.000 2.079 124 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 124 Q C 2.285 178.299 176.000 0.023 0.000 0.974 124 Q CA 1.345 57.155 55.803 0.012 0.000 0.840 124 Q CB -0.255 28.486 28.738 0.006 0.000 0.898 124 Q HN 0.449 nan 8.270 nan 0.000 0.430 125 A N 1.355 124.192 122.820 0.028 0.000 1.883 125 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 125 A C 2.017 179.631 177.584 0.050 0.000 1.186 125 A CA 1.280 53.340 52.037 0.038 0.000 0.624 125 A CB -0.647 18.379 19.000 0.043 0.000 0.822 125 A HN 0.305 nan 8.150 nan 0.000 0.444 126 I N -0.097 120.511 120.570 0.063 0.000 2.361 126 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 126 I C 2.111 178.258 176.117 0.049 0.000 1.133 126 I CA 1.530 62.876 61.300 0.077 0.000 1.413 126 I CB -1.523 36.531 38.000 0.090 0.000 1.073 126 I HN 0.478 nan 8.210 nan 0.000 0.424 127 E N 0.823 121.044 120.200 0.036 0.000 2.204 127 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 127 E C 1.931 178.544 176.600 0.021 0.000 0.989 127 E CA 0.715 57.131 56.400 0.026 0.000 0.824 127 E CB 0.049 29.761 29.700 0.020 0.000 0.756 127 E HN 0.475 nan 8.360 nan 0.000 0.477 128 R N -0.494 120.020 120.500 0.022 0.000 2.362 128 R HA 0.230 4.570 4.340 -0.000 0.000 0.227 128 R C 0.837 177.142 176.300 0.010 0.000 0.905 128 R CA 0.215 56.324 56.100 0.016 0.000 1.067 128 R CB 0.865 31.175 30.300 0.017 0.000 1.078 128 R HN -0.078 nan 8.270 nan 0.000 0.516 129 A N 0.644 123.474 122.820 0.015 0.000 2.684 129 A HA 0.448 4.768 4.320 -0.000 0.000 0.288 129 A C 0.737 178.322 177.584 0.002 0.000 1.337 129 A CA 0.210 52.252 52.037 0.008 0.000 0.946 129 A CB 0.032 19.046 19.000 0.022 0.000 1.093 129 A HN 0.295 nan 8.150 nan 0.000 0.543 130 G N -0.638 108.163 108.800 0.003 0.000 2.245 130 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.130 130 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.130 130 G C 0.221 175.124 174.900 0.005 0.000 1.040 130 G CA 0.559 45.658 45.100 -0.001 0.000 0.713 130 G HN 1.381 nan 8.290 nan 0.000 0.488 131 T N -3.228 111.332 114.554 0.010 0.000 2.442 131 T HA 0.504 4.854 4.350 -0.000 0.000 0.196 131 T C 1.577 176.283 174.700 0.010 0.000 0.744 131 T CA 0.665 62.772 62.100 0.012 0.000 1.320 131 T CB 0.388 69.267 68.868 0.018 0.000 1.899 131 T HN 0.069 nan 8.240 nan 0.000 0.464 132 K N 1.450 121.857 120.400 0.012 0.000 2.052 132 K HA -0.039 4.281 4.320 -0.000 0.000 0.215 132 K C 1.836 178.441 176.600 0.009 0.000 1.053 132 K CA 1.791 58.084 56.287 0.010 0.000 0.934 132 K CB -0.602 31.905 32.500 0.011 0.000 0.717 132 K HN 0.595 nan 8.250 nan 0.000 0.450 133 A N 1.127 123.953 122.820 0.011 0.000 2.797 133 A HA 0.416 4.736 4.320 -0.000 0.000 0.287 133 A C 0.701 178.290 177.584 0.009 0.000 1.369 133 A CA 0.334 52.378 52.037 0.010 0.000 0.968 133 A CB -0.736 18.272 19.000 0.013 0.000 1.069 133 A HN 0.439 nan 8.150 nan 0.000 0.571 134 G N 0.415 109.219 108.800 0.006 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 -0.204 174.697 174.900 0.001 0.000 1.263 134 G CA 0.050 45.152 45.100 0.003 0.000 0.928 134 G HN 0.823 nan 8.290 nan 0.000 0.572 135 N N 0.465 119.163 118.700 -0.003 0.000 2.617 135 N HA 0.262 5.002 4.740 -0.000 0.000 0.263 135 N C 1.146 176.647 175.510 -0.015 0.000 1.074 135 N CA -0.472 52.573 53.050 -0.009 0.000 0.841 135 N CB 1.105 39.584 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.064 121.455 120.400 -0.016 0.000 2.286 136 K HA -0.110 4.210 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 1.213 57.486 56.287 -0.022 0.000 0.935 136 K CB 0.074 32.558 32.500 -0.026 0.000 0.737 136 K HN 0.607 nan 8.250 nan 0.000 0.460 137 G N 1.135 109.907 108.800 -0.047 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 1.607 176.479 174.900 -0.048 0.000 1.219 137 G CA 1.073 46.137 45.100 -0.060 0.000 0.791 137 G HN 0.365 nan 8.290 nan 0.000 0.550 138 A N 0.485 123.284 122.820 -0.035 0.000 1.978 138 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 138 A C 2.178 179.749 177.584 -0.021 0.000 1.170 138 A CA 2.130 54.151 52.037 -0.027 0.000 0.636 138 A CB -0.457 18.531 19.000 -0.020 0.000 0.810 138 A HN 0.558 nan 8.150 nan 0.000 0.448 139 E N -0.110 120.080 120.200 -0.017 0.000 2.072 139 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 139 E C 2.089 178.684 176.600 -0.009 0.000 0.985 139 E CA 0.958 57.353 56.400 -0.009 0.000 0.801 139 E CB -0.252 29.447 29.700 -0.002 0.000 0.750 139 E HN 0.528 nan 8.360 nan 0.000 0.452 140 A N 1.260 124.069 122.820 -0.019 0.000 1.930 140 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 140 A C 2.402 179.971 177.584 -0.024 0.000 1.175 140 A CA 1.594 53.619 52.037 -0.020 0.000 0.627 140 A CB -0.712 18.259 19.000 -0.048 0.000 0.815 140 A HN 0.415 nan 8.150 nan 0.000 0.443 141 A N -0.481 122.319 122.820 -0.034 0.000 1.883 141 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 141 A C 2.036 179.609 177.584 -0.018 0.000 1.186 141 A CA 1.805 53.823 52.037 -0.032 0.000 0.624 141 A CB -0.577 18.401 19.000 -0.036 0.000 0.822 141 A HN 0.395 nan 8.150 nan 0.000 0.444 142 L N 0.377 121.592 121.223 -0.013 0.000 2.017 142 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 142 L C 3.017 179.885 176.870 -0.002 0.000 1.073 142 L CA 2.621 57.457 54.840 -0.007 0.000 0.745 142 L CB -1.341 40.715 42.059 -0.005 0.000 0.894 142 L HN 0.661 nan 8.230 nan 0.000 0.432 143 T N -3.561 110.993 114.554 0.000 0.000 2.881 143 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 143 T C 1.881 176.584 174.700 0.005 0.000 1.068 143 T CA 0.961 63.065 62.100 0.006 0.000 1.131 143 T CB -0.516 68.360 68.868 0.014 0.000 0.871 143 T HN 0.256 nan 8.240 nan 0.000 0.479 144 A N 2.140 124.960 122.820 -0.000 0.000 1.845 144 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 144 A C 2.434 180.019 177.584 0.001 0.000 1.195 144 A CA 1.421 53.457 52.037 -0.001 0.000 0.616 144 A CB -0.996 17.997 19.000 -0.012 0.000 0.832 144 A HN 0.510 nan 8.150 nan 0.000 0.443 145 L N -0.788 120.434 121.223 -0.001 0.000 1.971 145 L HA -0.278 4.062 4.340 -0.000 0.000 0.215 145 L C 2.738 179.611 176.870 0.004 0.000 1.072 145 L CA 2.162 57.004 54.840 0.002 0.000 0.758 145 L CB -0.745 41.314 42.059 0.000 0.000 0.889 145 L HN 0.615 nan 8.230 nan 0.000 0.433 146 E N -0.234 119.968 120.200 0.003 0.000 2.097 146 E HA -0.285 4.065 4.350 -0.000 0.000 0.196 146 E C 2.355 178.958 176.600 0.004 0.000 1.000 146 E CA 1.470 57.872 56.400 0.003 0.000 0.804 146 E CB 0.056 29.758 29.700 0.003 0.000 0.740 146 E HN 0.296 nan 8.360 nan 0.000 0.454 147 M N 0.380 119.983 119.600 0.005 0.000 2.108 147 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 147 M C 2.351 178.655 176.300 0.006 0.000 1.066 147 M CA 1.255 56.559 55.300 0.006 0.000 1.107 147 M CB -0.867 31.737 32.600 0.007 0.000 1.356 147 M HN 0.253 nan 8.290 nan 0.000 0.406 148 I N 0.658 121.233 120.570 0.008 0.000 2.113 148 I HA -0.402 3.768 4.170 -0.000 0.000 0.242 148 I C 2.000 178.121 176.117 0.007 0.000 1.064 148 I CA 1.508 62.814 61.300 0.009 0.000 1.320 148 I CB -0.714 37.292 38.000 0.011 0.000 1.028 148 I HN 0.338 nan 8.210 nan 0.000 0.406 149 N N 0.390 119.093 118.700 0.006 0.000 2.142 149 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 149 N C 1.855 177.367 175.510 0.003 0.000 1.023 149 N CA 1.042 54.094 53.050 0.004 0.000 0.852 149 N CB -0.651 37.838 38.487 0.003 0.000 0.998 149 N HN 0.160 nan 8.380 nan 0.000 0.424 150 V N 1.483 121.399 119.914 0.003 0.000 2.332 150 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 150 V C 2.303 178.399 176.094 0.002 0.000 1.055 150 V CA 1.291 63.592 62.300 0.002 0.000 1.038 150 V CB -0.514 31.310 31.823 0.002 0.000 0.651 150 V HN 0.240 nan 8.190 nan 0.000 0.450 151 L N -0.376 120.849 121.223 0.003 0.000 2.007 151 L HA -0.170 4.170 4.340 -0.000 0.000 0.205 151 L C 2.592 179.464 176.870 0.003 0.000 1.073 151 L CA 1.963 56.805 54.840 0.003 0.000 0.744 151 L CB -0.688 41.374 42.059 0.005 0.000 0.898 151 L HN 0.254 nan 8.230 nan 0.000 0.435 152 K N 0.757 121.159 120.400 0.003 0.000 2.189 152 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 152 K C 1.383 177.984 176.600 0.002 0.000 1.046 152 K CA 1.546 57.835 56.287 0.003 0.000 0.928 152 K CB -0.132 32.370 32.500 0.003 0.000 0.720 152 K HN 0.319 nan 8.250 nan 0.000 0.458 153 A N 1.244 124.065 122.820 0.002 0.000 2.324 153 A HA 0.243 4.563 4.320 -0.000 0.000 0.240 153 A C 0.070 177.654 177.584 0.000 0.000 1.347 153 A CA 0.013 52.050 52.037 0.001 0.000 1.036 153 A CB -0.844 18.157 19.000 0.001 0.000 0.917 153 A HN 0.385 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