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_C 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 5.030 123.729 118.700 -0.001 0.000 2.509 2 N HA 0.803 5.543 4.740 0.000 0.000 0.287 2 N C -1.340 174.170 175.510 -0.001 0.000 1.121 2 N CA -0.683 52.367 53.050 -0.001 0.000 0.977 2 N CB 1.585 40.071 38.487 -0.001 0.000 1.167 2 N HN 0.637 nan 8.380 nan 0.000 0.476 3 I N 1.017 121.586 120.570 -0.001 0.000 2.730 3 I HA 0.364 4.534 4.170 0.000 0.000 0.298 3 I C -0.710 175.406 176.117 -0.000 0.000 1.089 3 I CA -0.988 60.312 61.300 -0.000 0.000 1.041 3 I CB 2.178 40.178 38.000 -0.000 0.000 1.235 3 I HN 0.515 nan 8.210 nan 0.000 0.423 4 I N 5.348 125.918 120.570 -0.000 0.000 2.411 4 I HA 0.348 4.518 4.170 0.000 0.000 0.284 4 I C -0.641 175.476 176.117 0.000 0.000 1.012 4 I CA -0.667 60.633 61.300 0.000 0.000 1.119 4 I CB 1.150 39.150 38.000 -0.000 0.000 1.261 4 I HN 0.376 nan 8.210 nan 0.000 0.448 5 K N 5.569 125.969 120.400 0.000 0.000 2.323 5 K HA 0.765 5.085 4.320 0.000 0.000 0.259 5 K C -0.523 176.078 176.600 0.001 0.000 0.947 5 K CA -0.530 55.757 56.287 0.001 0.000 0.819 5 K CB 2.868 35.368 32.500 0.001 0.000 1.109 5 K HN 0.630 nan 8.250 nan 0.000 0.429 6 A N 2.751 125.572 122.820 0.001 0.000 2.256 6 A HA 0.369 4.689 4.320 0.000 0.000 0.318 6 A C -0.391 177.194 177.584 0.002 0.000 1.103 6 A CA -0.688 51.349 52.037 0.002 0.000 0.860 6 A CB 0.685 19.686 19.000 0.002 0.000 1.182 6 A HN 0.870 nan 8.150 nan 0.000 0.501 7 N N -0.792 117.909 118.700 0.002 0.000 2.404 7 N HA 0.363 5.103 4.740 0.000 0.000 0.297 7 N C 0.686 176.197 175.510 0.002 0.000 1.163 7 N CA -0.066 52.985 53.050 0.002 0.000 0.864 7 N CB 1.972 40.460 38.487 0.001 0.000 1.247 7 N HN 0.475 nan 8.380 nan 0.000 0.510 8 V N -0.606 119.309 119.914 0.001 0.000 3.235 8 V HA 0.332 4.452 4.120 0.000 0.000 0.259 8 V C 0.943 177.038 176.094 0.001 0.000 1.133 8 V CA 0.301 62.602 62.300 0.001 0.000 1.128 8 V CB -0.829 30.994 31.823 0.000 0.000 0.757 8 V HN 0.594 nan 8.190 nan 0.000 0.469 9 A N 0.735 123.556 122.820 0.002 0.000 2.454 9 A HA 0.759 5.079 4.320 0.000 0.000 0.260 9 A C 0.403 177.989 177.584 0.003 0.000 1.106 9 A CA 0.512 52.551 52.037 0.002 0.000 0.780 9 A CB -0.115 18.887 19.000 0.002 0.000 1.044 9 A HN 1.719 nan 8.150 nan 0.000 0.498 10 A N 4.868 127.690 122.820 0.004 0.000 2.893 10 A HA 0.589 4.909 4.320 0.000 0.000 0.298 10 A C -2.103 175.485 177.584 0.007 0.000 1.227 10 A CA -0.553 51.487 52.037 0.006 0.000 0.845 10 A CB 0.657 19.661 19.000 0.007 0.000 1.430 10 A HN 0.509 nan 8.150 nan 0.000 0.493 11 P HA -0.043 nan 4.420 nan 0.000 0.218 11 P C 0.263 177.568 177.300 0.008 0.000 1.152 11 P CA 1.115 64.219 63.100 0.007 0.000 0.826 11 P CB 0.258 31.960 31.700 0.005 0.000 0.790 12 D N 0.014 120.418 120.400 0.007 0.000 2.332 12 D HA 0.179 4.819 4.640 0.000 0.000 0.244 12 D C 0.814 177.120 176.300 0.009 0.000 1.136 12 D CA 0.227 54.230 54.000 0.006 0.000 0.884 12 D CB -0.181 40.621 40.800 0.003 0.000 0.906 12 D HN 0.166 nan 8.370 nan 0.000 0.520 13 A N 0.284 123.113 122.820 0.015 0.000 2.293 13 A HA 0.736 5.056 4.320 0.000 0.000 0.302 13 A C 0.585 178.191 177.584 0.037 0.000 1.119 13 A CA -0.502 51.549 52.037 0.024 0.000 0.823 13 A CB 0.622 19.637 19.000 0.025 0.000 1.097 13 A HN 0.201 nan 8.150 nan 0.000 0.491 14 R N 0.850 121.386 120.500 0.059 0.000 2.409 14 R HA 0.638 4.978 4.340 0.000 0.000 0.313 14 R C -1.260 175.159 176.300 0.199 0.000 0.953 14 R CA -0.419 55.747 56.100 0.109 0.000 0.849 14 R CB 0.769 31.107 30.300 0.063 0.000 1.171 14 R HN 0.956 nan 8.270 nan 0.000 0.458 15 V N 1.065 121.076 119.914 0.163 0.000 2.628 15 V HA 0.898 5.018 4.120 0.000 0.000 0.306 15 V C 0.142 176.206 176.094 -0.050 0.000 1.045 15 V CA -0.918 61.428 62.300 0.077 0.000 0.905 15 V CB 1.982 33.812 31.823 0.011 0.000 0.997 15 V HN 1.127 nan 8.190 nan 0.000 0.436 16 A N 4.987 127.645 122.820 -0.270 0.000 2.331 16 A HA 0.891 5.211 4.320 0.000 0.000 0.320 16 A C -0.846 176.558 177.584 -0.301 0.000 1.138 16 A CA -0.518 51.221 52.037 -0.497 0.000 0.790 16 A CB 0.741 19.099 19.000 -1.069 0.000 1.206 16 A HN 0.748 nan 8.150 nan 0.000 0.470 17 I N 2.224 122.634 120.570 -0.266 0.000 2.378 17 I HA 0.369 4.539 4.170 0.000 0.000 0.291 17 I C 0.155 176.106 176.117 -0.277 0.000 0.992 17 I CA -0.370 60.785 61.300 -0.241 0.000 1.154 17 I CB 2.319 40.182 38.000 -0.228 0.000 1.315 17 I HN 0.717 nan 8.210 nan 0.000 0.448 18 T N 4.959 119.362 114.554 -0.252 0.000 2.758 18 T HA 0.670 5.020 4.350 0.000 0.000 0.285 18 T C -0.387 174.143 174.700 -0.282 0.000 0.981 18 T CA -0.573 61.379 62.100 -0.246 0.000 0.965 18 T CB 1.239 70.006 68.868 -0.169 0.000 0.927 18 T HN 0.297 nan 8.240 nan 0.000 0.448 19 I N 2.252 122.588 120.570 -0.389 0.000 2.530 19 I HA 0.588 4.758 4.170 0.000 0.000 0.297 19 I C 0.286 176.306 176.117 -0.162 0.000 1.011 19 I CA -1.408 59.651 61.300 -0.402 0.000 1.107 19 I CB 2.020 39.508 38.000 -0.855 0.000 1.285 19 I HN 0.869 nan 8.210 nan 0.000 0.436 20 A N 5.870 128.674 122.820 -0.026 0.000 2.328 20 A HA 0.359 4.679 4.320 0.000 0.000 0.284 20 A C 1.117 178.885 177.584 0.307 0.000 1.160 20 A CA -0.564 51.560 52.037 0.144 0.000 0.818 20 A CB 0.422 19.493 19.000 0.119 0.000 1.087 20 A HN 0.924 nan 8.150 nan 0.000 0.504 21 R N 2.389 123.142 120.500 0.421 0.000 2.161 21 R HA 0.027 4.367 4.340 0.000 0.000 0.213 21 R C 0.103 176.627 176.300 0.372 0.000 1.055 21 R CA 0.150 56.525 56.100 0.459 0.000 0.996 21 R CB -0.180 30.297 30.300 0.295 0.000 0.901 21 R HN 0.462 nan 8.270 nan 0.000 0.456 22 F N 3.922 123.965 119.950 0.156 0.000 2.602 22 F HA 0.022 4.549 4.527 0.000 0.000 0.385 22 F C 0.120 175.999 175.800 0.131 0.000 1.063 22 F CA 0.156 58.230 58.000 0.123 0.000 1.233 22 F CB -0.142 38.925 39.000 0.112 0.000 1.067 22 F HN 0.306 nan 8.300 nan 0.000 0.564 23 N N 2.568 121.612 118.700 0.573 0.000 2.882 23 N HA -0.277 4.463 4.740 0.000 0.000 0.249 23 N C 1.400 177.068 175.510 0.264 0.000 1.079 23 N CA 1.195 54.402 53.050 0.262 0.000 0.800 23 N CB -1.331 37.168 38.487 0.021 0.000 1.124 23 N HN 0.855 nan 8.380 nan 0.000 0.557 24 Q N -0.793 119.187 119.800 0.300 0.000 2.234 24 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 24 Q C 1.793 177.932 176.000 0.232 0.000 0.980 24 Q CA 1.474 57.444 55.803 0.278 0.000 0.869 24 Q CB -0.508 28.385 28.738 0.259 0.000 0.912 24 Q HN 0.467 nan 8.270 nan 0.000 0.436 25 F N 0.913 120.928 119.950 0.110 0.000 2.147 25 F HA -0.218 4.309 4.527 0.000 0.000 0.301 25 F C 1.576 177.415 175.800 0.066 0.000 1.084 25 F CA 1.696 59.742 58.000 0.077 0.000 1.268 25 F CB 0.039 39.079 39.000 0.066 0.000 1.009 25 F HN 0.118 nan 8.300 nan 0.000 0.486 26 I N -0.689 120.049 120.570 0.281 0.000 2.729 26 I HA -0.172 3.998 4.170 0.000 0.000 0.256 26 I C 1.889 178.048 176.117 0.070 0.000 1.115 26 I CA 0.389 61.787 61.300 0.164 0.000 1.446 26 I CB -0.452 37.654 38.000 0.178 0.000 1.176 26 I HN -0.031 nan 8.210 nan 0.000 0.446 27 N N 1.147 119.906 118.700 0.098 0.000 2.205 27 N HA -0.206 4.534 4.740 0.000 0.000 0.186 27 N C 1.284 176.830 175.510 0.060 0.000 1.015 27 N CA 1.323 54.412 53.050 0.065 0.000 0.862 27 N CB -0.445 38.105 38.487 0.105 0.000 0.986 27 N HN 0.323 nan 8.380 nan 0.000 0.429 28 D N 0.073 120.529 120.400 0.094 0.000 2.104 28 D HA -0.106 4.534 4.640 0.000 0.000 0.194 28 D C 1.884 178.190 176.300 0.010 0.000 0.994 28 D CA 0.908 54.960 54.000 0.087 0.000 0.830 28 D CB -0.380 40.442 40.800 0.037 0.000 0.959 28 D HN 0.110 nan 8.370 nan 0.000 0.452 29 S N -0.364 115.316 115.700 -0.033 0.000 2.383 29 S HA -0.109 4.361 4.470 0.000 0.000 0.227 29 S C 1.909 176.491 174.600 -0.030 0.000 1.026 29 S CA 0.284 58.459 58.200 -0.041 0.000 0.981 29 S CB -0.226 62.941 63.200 -0.055 0.000 0.818 29 S HN 0.040 nan 8.310 nan 0.000 0.472 30 L N 1.354 122.560 121.223 -0.028 0.000 2.043 30 L HA -0.059 4.281 4.340 0.000 0.000 0.212 30 L C 2.208 179.040 176.870 -0.063 0.000 1.075 30 L CA 1.498 56.311 54.840 -0.045 0.000 0.752 30 L CB -1.038 40.989 42.059 -0.054 0.000 0.891 30 L HN 0.373 nan 8.230 nan 0.000 0.432 31 L N -0.488 120.696 121.223 -0.066 0.000 1.948 31 L HA -0.209 4.131 4.340 0.000 0.000 0.212 31 L C 2.185 179.026 176.870 -0.048 0.000 1.074 31 L CA 1.890 56.681 54.840 -0.083 0.000 0.753 31 L CB -1.259 40.753 42.059 -0.078 0.000 0.888 31 L HN 0.292 nan 8.230 nan 0.000 0.432 32 D N -0.128 120.258 120.400 -0.023 0.000 2.191 32 D HA -0.240 4.400 4.640 0.000 0.000 0.190 32 D C 2.056 178.343 176.300 -0.023 0.000 1.007 32 D CA 1.677 55.667 54.000 -0.016 0.000 0.865 32 D CB -0.835 39.957 40.800 -0.014 0.000 0.929 32 D HN 0.565 nan 8.370 nan 0.000 0.447 33 G N 0.633 109.416 108.800 -0.028 0.000 2.459 33 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 33 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 33 G C 1.746 176.627 174.900 -0.031 0.000 1.183 33 G CA 1.923 47.007 45.100 -0.027 0.000 0.776 33 G HN 0.466 nan 8.290 nan 0.000 0.552 34 A N 0.168 122.962 122.820 -0.043 0.000 1.851 34 A HA -0.002 4.318 4.320 0.000 0.000 0.216 34 A C 2.661 180.220 177.584 -0.041 0.000 1.195 34 A CA 2.479 54.486 52.037 -0.050 0.000 0.622 34 A CB -0.930 18.025 19.000 -0.075 0.000 0.831 34 A HN 0.404 nan 8.150 nan 0.000 0.444 35 V N 0.795 120.683 119.914 -0.042 0.000 2.231 35 V HA -0.359 3.761 4.120 0.000 0.000 0.248 35 V C 2.344 178.426 176.094 -0.019 0.000 1.054 35 V CA 2.755 65.037 62.300 -0.030 0.000 1.015 35 V CB -1.269 30.541 31.823 -0.021 0.000 0.638 35 V HN 0.786 nan 8.190 nan 0.000 0.444 36 D N 0.410 120.801 120.400 -0.016 0.000 2.106 36 D HA -0.228 4.412 4.640 0.000 0.000 0.191 36 D C 2.070 178.364 176.300 -0.011 0.000 0.997 36 D CA 1.931 55.924 54.000 -0.011 0.000 0.834 36 D CB -0.281 40.513 40.800 -0.010 0.000 0.956 36 D HN 0.408 nan 8.370 nan 0.000 0.448 37 A N 0.343 123.154 122.820 -0.015 0.000 1.859 37 A HA -0.218 4.102 4.320 0.000 0.000 0.218 37 A C 2.468 180.045 177.584 -0.011 0.000 1.209 37 A CA 1.923 53.952 52.037 -0.013 0.000 0.639 37 A CB -1.286 17.703 19.000 -0.017 0.000 0.835 37 A HN 0.423 nan 8.150 nan 0.000 0.450 38 L N -0.619 120.595 121.223 -0.015 0.000 1.963 38 L HA -0.288 4.052 4.340 0.000 0.000 0.220 38 L C 3.155 180.022 176.870 -0.005 0.000 1.076 38 L CA 2.546 57.379 54.840 -0.011 0.000 0.772 38 L CB -1.180 40.869 42.059 -0.016 0.000 0.892 38 L HN 0.766 nan 8.230 nan 0.000 0.435 39 T N -1.966 112.585 114.554 -0.004 0.000 2.612 39 T HA -0.290 4.060 4.350 0.000 0.000 0.259 39 T C 1.945 176.644 174.700 -0.001 0.000 1.065 39 T CA 1.339 63.439 62.100 -0.001 0.000 1.167 39 T CB -0.530 68.338 68.868 0.000 0.000 0.863 39 T HN 0.260 nan 8.240 nan 0.000 0.407 40 R N 0.371 120.870 120.500 -0.002 0.000 2.091 40 R HA -0.065 4.275 4.340 0.000 0.000 0.238 40 R C 2.301 178.600 176.300 -0.001 0.000 1.136 40 R CA 1.739 57.838 56.100 -0.001 0.000 0.959 40 R CB -0.272 30.027 30.300 -0.002 0.000 0.856 40 R HN 0.460 nan 8.270 nan 0.000 0.437 41 I N -0.674 119.895 120.570 -0.002 0.000 2.685 41 I HA 0.062 4.232 4.170 0.000 0.000 0.251 41 I C 2.228 178.344 176.117 -0.001 0.000 1.102 41 I CA 1.289 62.587 61.300 -0.002 0.000 1.442 41 I CB -1.142 36.856 38.000 -0.003 0.000 1.194 41 I HN 0.362 nan 8.210 nan 0.000 0.448 42 G N -0.434 108.365 108.800 -0.001 0.000 2.985 42 G HA2 -0.063 3.897 3.960 0.000 0.000 0.209 42 G HA3 -0.063 3.897 3.960 0.000 0.000 0.209 42 G C 0.841 175.742 174.900 0.002 0.000 1.165 42 G CA 0.123 45.224 45.100 0.000 0.000 0.776 42 G HN 0.353 nan 8.290 nan 0.000 0.541 43 Q N -1.545 118.256 119.800 0.002 0.000 2.460 43 Q HA -0.168 4.172 4.340 0.000 0.000 0.248 43 Q C 0.450 176.453 176.000 0.005 0.000 0.847 43 Q CA 0.431 56.236 55.803 0.003 0.000 1.214 43 Q CB -2.175 26.564 28.738 0.003 0.000 1.523 43 Q HN 0.277 nan 8.270 nan 0.000 0.602 44 V N 1.382 121.299 119.914 0.005 0.000 2.585 44 V HA 0.062 4.182 4.120 0.000 0.000 0.296 44 V C 0.903 177.003 176.094 0.010 0.000 1.035 44 V CA -0.026 62.279 62.300 0.009 0.000 1.084 44 V CB 1.103 32.932 31.823 0.009 0.000 0.953 44 V HN 0.035 nan 8.190 nan 0.000 0.483 45 K N 4.704 125.112 120.400 0.012 0.000 2.379 45 K HA 0.064 4.384 4.320 0.000 0.000 0.284 45 K C 1.008 177.618 176.600 0.017 0.000 1.044 45 K CA -0.115 56.180 56.287 0.013 0.000 0.974 45 K CB 0.700 33.207 32.500 0.012 0.000 0.962 45 K HN 0.853 nan 8.250 nan 0.000 0.474 46 D N 1.906 122.315 120.400 0.015 0.000 2.338 46 D HA -0.113 4.527 4.640 0.000 0.000 0.239 46 D C -0.012 176.303 176.300 0.024 0.000 1.095 46 D CA 0.219 54.230 54.000 0.018 0.000 0.888 46 D CB 0.008 40.817 40.800 0.014 0.000 0.899 46 D HN 0.565 nan 8.370 nan 0.000 0.525 47 D N -1.167 119.248 120.400 0.026 0.000 2.398 47 D HA 0.002 4.642 4.640 0.000 0.000 0.210 47 D C 1.000 177.325 176.300 0.043 0.000 1.094 47 D CA -0.354 53.665 54.000 0.032 0.000 0.839 47 D CB -0.020 40.795 40.800 0.024 0.000 0.963 47 D HN -0.121 nan 8.370 nan 0.000 0.506 48 N N 0.352 119.079 118.700 0.045 0.000 2.299 48 N HA 0.162 4.902 4.740 0.000 0.000 0.187 48 N C -0.066 175.500 175.510 0.094 0.000 1.099 48 N CA 0.063 53.153 53.050 0.066 0.000 0.867 48 N CB 1.116 39.632 38.487 0.048 0.000 0.974 48 N HN 0.336 nan 8.380 nan 0.000 0.477 49 I N 1.514 122.120 120.570 0.061 0.000 2.325 49 I HA 0.084 4.254 4.170 0.000 0.000 0.291 49 I C 0.405 176.547 176.117 0.042 0.000 1.019 49 I CA -0.223 61.100 61.300 0.038 0.000 1.302 49 I CB 1.187 39.192 38.000 0.009 0.000 1.401 49 I HN -0.105 nan 8.210 nan 0.000 0.485 50 T N 4.317 118.883 114.554 0.019 0.000 2.863 50 T HA 0.663 5.013 4.350 0.000 0.000 0.285 50 T C -0.803 173.837 174.700 -0.100 0.000 1.009 50 T CA -0.634 61.468 62.100 0.003 0.000 0.989 50 T CB 1.816 70.744 68.868 0.101 0.000 1.004 50 T HN 0.191 nan 8.240 nan 0.000 0.455 51 V N 4.107 123.978 119.914 -0.071 0.000 2.444 51 V HA 0.560 4.681 4.120 0.000 0.000 0.294 51 V C -0.506 175.509 176.094 -0.132 0.000 1.022 51 V CA -0.707 61.503 62.300 -0.150 0.000 0.850 51 V CB 1.801 33.546 31.823 -0.131 0.000 0.992 51 V HN 0.910 nan 8.190 nan 0.000 0.426 52 V N 4.318 124.104 119.914 -0.214 0.000 2.350 52 V HA 0.384 4.504 4.120 0.000 0.000 0.285 52 V C -0.862 175.144 176.094 -0.147 0.000 1.014 52 V CA -0.794 61.442 62.300 -0.107 0.000 0.831 52 V CB 1.353 33.127 31.823 -0.082 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.114 126.407 121.300 -0.012 0.000 2.388 53 W HA 0.544 5.204 4.660 0.000 0.000 0.308 53 W C 0.255 176.780 176.519 0.009 0.000 1.263 53 W CA -0.455 56.890 57.345 0.001 0.000 1.286 53 W CB 1.110 30.575 29.460 0.008 0.000 1.294 53 W HN 0.528 nan 8.180 nan 0.000 0.493 54 V N 3.138 123.165 119.914 0.187 0.000 2.850 54 V HA 0.528 4.648 4.120 0.000 0.000 0.315 54 V C -1.523 174.688 176.094 0.194 0.000 1.064 54 V CA -2.361 60.030 62.300 0.151 0.000 0.979 54 V CB 1.642 33.513 31.823 0.080 0.000 1.039 54 V HN 0.299 nan 8.190 nan 0.000 0.452 55 P HA 0.054 nan 4.420 nan 0.000 0.210 55 P C 0.758 178.195 177.300 0.228 0.000 1.191 55 P CA 1.593 64.795 63.100 0.170 0.000 0.917 55 P CB -0.032 31.740 31.700 0.121 0.000 0.778 56 G N -1.803 107.135 108.800 0.231 0.000 2.488 56 G HA2 0.431 4.391 3.960 0.000 0.000 0.318 56 G HA3 0.431 4.391 3.960 0.000 0.000 0.318 56 G C 1.017 176.045 174.900 0.213 0.000 1.188 56 G CA 0.144 45.421 45.100 0.296 0.000 0.944 56 G HN 0.217 nan 8.290 nan 0.000 0.495 57 A N -0.467 122.462 122.820 0.182 0.000 2.014 57 A HA -0.024 4.296 4.320 0.000 0.000 0.218 57 A C 1.903 179.557 177.584 0.118 0.000 1.163 57 A CA 1.351 53.444 52.037 0.093 0.000 0.652 57 A CB -0.616 18.402 19.000 0.030 0.000 0.808 57 A HN 0.749 nan 8.150 nan 0.000 0.449 58 Y N 1.503 121.829 120.300 0.042 0.000 2.384 58 Y HA -0.177 4.373 4.550 0.000 0.000 0.289 58 Y C 1.932 177.852 175.900 0.034 0.000 1.152 58 Y CA 1.837 59.956 58.100 0.032 0.000 1.258 58 Y CB 0.121 38.613 38.460 0.053 0.000 0.979 58 Y HN 0.441 nan 8.280 nan 0.000 0.549 59 E N -0.175 120.050 120.200 0.042 0.000 2.299 59 E HA -0.087 4.263 4.350 0.000 0.000 0.193 59 E C 2.365 178.926 176.600 -0.065 0.000 0.998 59 E CA 0.463 56.843 56.400 -0.034 0.000 0.851 59 E CB -0.588 29.146 29.700 0.058 0.000 0.795 59 E HN 0.501 nan 8.360 nan 0.000 0.492 60 L N 1.070 122.265 121.223 -0.047 0.000 2.054 60 L HA -0.238 4.102 4.340 0.000 0.000 0.220 60 L C -0.431 176.395 176.870 -0.073 0.000 1.081 60 L CA 2.110 56.914 54.840 -0.061 0.000 0.780 60 L CB -2.027 39.994 42.059 -0.063 0.000 0.893 60 L HN 0.147 nan 8.230 nan 0.000 0.438 61 P HA -0.222 nan 4.420 nan 0.000 0.208 61 P C 2.007 179.262 177.300 -0.074 0.000 1.195 61 P CA 1.277 64.327 63.100 -0.082 0.000 0.927 61 P CB -0.049 31.579 31.700 -0.120 0.000 0.778 62 L N -0.984 120.184 121.223 -0.091 0.000 2.030 62 L HA -0.341 3.999 4.340 0.000 0.000 0.222 62 L C 2.223 179.071 176.870 -0.037 0.000 1.082 62 L CA 2.498 57.303 54.840 -0.059 0.000 0.785 62 L CB -1.143 40.881 42.059 -0.059 0.000 0.895 62 L HN -0.018 nan 8.230 nan 0.000 0.439 63 A N -0.640 122.157 122.820 -0.038 0.000 1.883 63 A HA -0.279 4.041 4.320 0.000 0.000 0.217 63 A C 2.302 179.861 177.584 -0.043 0.000 1.186 63 A CA 2.720 54.738 52.037 -0.032 0.000 0.624 63 A CB -1.096 17.883 19.000 -0.035 0.000 0.822 63 A HN 0.639 nan 8.150 nan 0.000 0.444 64 T N -2.135 112.386 114.554 -0.055 0.000 2.904 64 T HA -0.124 4.226 4.350 0.000 0.000 0.267 64 T C 1.718 176.401 174.700 -0.028 0.000 1.059 64 T CA 1.546 63.611 62.100 -0.059 0.000 1.137 64 T CB -0.302 68.528 68.868 -0.063 0.000 0.879 64 T HN 0.627 nan 8.240 nan 0.000 0.467 65 E N 1.430 121.616 120.200 -0.023 0.000 2.023 65 E HA -0.153 4.197 4.350 0.000 0.000 0.196 65 E C 2.529 179.134 176.600 0.009 0.000 1.003 65 E CA 1.279 57.674 56.400 -0.008 0.000 0.809 65 E CB -0.651 29.040 29.700 -0.015 0.000 0.755 65 E HN 0.623 nan 8.360 nan 0.000 0.449 66 A N 1.387 124.212 122.820 0.009 0.000 1.896 66 A HA -0.250 4.070 4.320 0.000 0.000 0.220 66 A C 2.301 179.922 177.584 0.061 0.000 1.206 66 A CA 2.026 54.080 52.037 0.028 0.000 0.647 66 A CB -1.061 17.954 19.000 0.025 0.000 0.828 66 A HN 0.390 nan 8.150 nan 0.000 0.455 67 L N -1.303 119.955 121.223 0.059 0.000 2.083 67 L HA -0.211 4.129 4.340 0.000 0.000 0.209 67 L C 3.076 180.064 176.870 0.196 0.000 1.083 67 L CA 1.197 56.120 54.840 0.138 0.000 0.752 67 L CB -0.673 41.353 42.059 -0.055 0.000 0.899 67 L HN 0.496 nan 8.230 nan 0.000 0.433 68 A N -0.232 122.645 122.820 0.095 0.000 1.874 68 A HA -0.118 4.202 4.320 0.000 0.000 0.214 68 A C 2.316 179.940 177.584 0.068 0.000 1.189 68 A CA 0.979 53.068 52.037 0.086 0.000 0.615 68 A CB -0.206 18.820 19.000 0.042 0.000 0.830 68 A HN 0.178 nan 8.150 nan 0.000 0.443 69 K N 0.401 120.830 120.400 0.048 0.000 2.103 69 K HA -0.136 4.184 4.320 0.000 0.000 0.207 69 K C 2.275 178.894 176.600 0.033 0.000 1.048 69 K CA 1.370 57.677 56.287 0.032 0.000 0.930 69 K CB -0.705 31.809 32.500 0.023 0.000 0.716 69 K HN 0.518 nan 8.250 nan 0.000 0.444 70 S N 0.116 115.848 115.700 0.052 0.000 2.407 70 S HA -0.187 4.283 4.470 0.000 0.000 0.235 70 S C 1.660 176.257 174.600 -0.005 0.000 1.036 70 S CA 2.227 60.448 58.200 0.035 0.000 1.013 70 S CB -0.457 62.791 63.200 0.080 0.000 0.820 70 S HN 0.565 nan 8.310 nan 0.000 0.476 71 G N -0.124 108.683 108.800 0.013 0.000 2.220 71 G HA2 -0.387 3.573 3.960 0.000 0.000 0.269 71 G HA3 -0.387 3.573 3.960 0.000 0.000 0.269 71 G C 1.011 175.857 174.900 -0.089 0.000 0.977 71 G CA 1.262 46.351 45.100 -0.018 0.000 0.634 71 G HN 1.162 nan 8.290 nan 0.000 0.539 72 K N -1.097 119.180 120.400 -0.205 0.000 2.283 72 K HA 0.377 4.697 4.320 0.000 0.000 0.202 72 K C 0.832 177.069 176.600 -0.606 0.000 1.048 72 K CA 1.521 57.518 56.287 -0.482 0.000 0.948 72 K CB -0.286 31.775 32.500 -0.732 0.000 0.742 72 K HN 0.735 nan 8.250 nan 0.000 0.458 73 Y N -0.517 119.778 120.300 -0.008 0.000 2.509 73 Y HA 0.338 4.888 4.550 0.000 0.000 0.341 73 Y C 0.699 176.593 175.900 -0.009 0.000 1.038 73 Y CA -1.483 56.611 58.100 -0.010 0.000 1.089 73 Y CB 2.143 40.595 38.460 -0.013 0.000 1.241 73 Y HN 0.018 nan 8.280 nan 0.000 0.468 74 D N 1.044 121.536 120.400 0.153 0.000 2.333 74 D HA 0.309 4.949 4.640 0.000 0.000 0.208 74 D C 0.014 176.354 176.300 0.067 0.000 0.984 74 D CA 0.759 54.806 54.000 0.078 0.000 0.873 74 D CB 0.577 41.408 40.800 0.052 0.000 0.935 74 D HN 0.540 nan 8.370 nan 0.000 0.521 75 A N -0.058 122.809 122.820 0.078 0.000 2.590 75 A HA 0.455 4.775 4.320 0.000 0.000 0.294 75 A C -1.549 176.031 177.584 -0.006 0.000 1.046 75 A CA -0.603 51.453 52.037 0.032 0.000 0.684 75 A CB 1.193 20.203 19.000 0.016 0.000 1.279 75 A HN -0.112 nan 8.150 nan 0.000 0.415 76 V N 1.288 121.181 119.914 -0.036 0.000 2.540 76 V HA 0.553 4.673 4.120 0.000 0.000 0.302 76 V C -0.311 175.735 176.094 -0.080 0.000 1.035 76 V CA -0.653 61.591 62.300 -0.094 0.000 0.873 76 V CB 1.681 33.440 31.823 -0.105 0.000 0.992 76 V HN 0.780 nan 8.190 nan 0.000 0.428 77 V N 4.040 123.890 119.914 -0.107 0.000 2.383 77 V HA 0.675 4.795 4.120 0.000 0.000 0.275 77 V C 0.529 176.542 176.094 -0.136 0.000 1.036 77 V CA -0.398 61.841 62.300 -0.102 0.000 0.889 77 V CB 1.489 33.252 31.823 -0.101 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.562 129.304 122.820 -0.130 0.000 2.253 78 A HA 0.785 5.105 4.320 0.000 0.000 0.316 78 A C -0.940 176.516 177.584 -0.213 0.000 1.327 78 A CA -0.370 51.569 52.037 -0.164 0.000 0.917 78 A CB 0.263 19.183 19.000 -0.133 0.000 1.162 78 A HN 0.607 nan 8.150 nan 0.000 0.535 79 L N 2.328 123.423 121.223 -0.213 0.000 2.322 79 L HA 0.875 5.215 4.340 0.000 0.000 0.281 79 L C 0.578 177.336 176.870 -0.187 0.000 1.014 79 L CA 0.175 54.889 54.840 -0.211 0.000 0.815 79 L CB 1.533 43.468 42.059 -0.207 0.000 1.247 79 L HN 0.954 nan 8.230 nan 0.000 0.421 80 G N 1.000 109.694 108.800 -0.177 0.000 2.466 80 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 80 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 80 G C -1.595 173.240 174.900 -0.108 0.000 1.460 80 G CA -0.443 44.587 45.100 -0.117 0.000 0.791 80 G HN 0.363 nan 8.290 nan 0.000 0.505 81 T N -0.123 114.392 114.554 -0.065 0.000 2.861 81 T HA 0.613 4.963 4.350 0.000 0.000 0.287 81 T C -0.835 173.823 174.700 -0.070 0.000 1.003 81 T CA -0.339 61.729 62.100 -0.053 0.000 0.977 81 T CB 1.765 70.622 68.868 -0.018 0.000 0.996 81 T HN 0.681 nan 8.240 nan 0.000 0.448 82 V N 5.074 124.976 119.914 -0.021 0.000 2.419 82 V HA 0.471 4.591 4.120 0.000 0.000 0.287 82 V C -0.359 175.847 176.094 0.188 0.000 1.017 82 V CA -0.734 61.576 62.300 0.016 0.000 0.844 82 V CB 1.039 32.836 31.823 -0.043 0.000 1.011 82 V HN 0.785 nan 8.190 nan 0.000 0.429 83 I N 3.821 124.462 120.570 0.117 0.000 2.385 83 I HA 0.486 4.656 4.170 0.000 0.000 0.294 83 I C 0.702 176.891 176.117 0.119 0.000 0.988 83 I CA -0.613 60.749 61.300 0.103 0.000 1.265 83 I CB 1.403 39.406 38.000 0.005 0.000 1.388 83 I HN 0.564 nan 8.210 nan 0.000 0.480 84 R N 3.914 124.315 120.500 -0.164 0.000 2.489 84 R HA 0.321 4.661 4.340 0.000 0.000 0.287 84 R C 0.166 176.384 176.300 -0.137 0.000 1.053 84 R CA 0.184 56.034 56.100 -0.416 0.000 1.036 84 R CB 0.608 30.365 30.300 -0.905 0.000 0.966 84 R HN 0.880 nan 8.270 nan 0.000 0.432 85 G N 1.368 110.154 108.800 -0.024 0.000 2.990 85 G HA2 0.320 4.280 3.960 0.000 0.000 0.208 85 G HA3 0.320 4.280 3.960 0.000 0.000 0.208 85 G C 0.574 175.472 174.900 -0.004 0.000 1.334 85 G CA -0.302 44.804 45.100 0.010 0.000 1.024 85 G HN 0.679 nan 8.290 nan 0.000 0.574 86 G N -1.152 107.658 108.800 0.017 0.000 2.484 86 G HA2 0.254 4.214 3.960 0.000 0.000 0.218 86 G HA3 0.254 4.214 3.960 0.000 0.000 0.218 86 G C 0.974 175.893 174.900 0.031 0.000 1.130 86 G CA 1.738 46.845 45.100 0.012 0.000 0.784 86 G HN 0.964 nan 8.290 nan 0.000 0.543 87 T N -3.843 110.751 114.554 0.066 0.000 2.919 87 T HA 0.633 4.983 4.350 0.000 0.000 0.282 87 T C 1.024 175.803 174.700 0.131 0.000 1.020 87 T CA 0.075 62.232 62.100 0.096 0.000 0.994 87 T CB 1.924 70.862 68.868 0.117 0.000 1.180 87 T HN 0.198 nan 8.240 nan 0.000 0.566 88 A N -0.613 122.294 122.820 0.144 0.000 2.302 88 A HA 0.106 4.426 4.320 0.000 0.000 0.219 88 A C 1.801 179.470 177.584 0.141 0.000 1.243 88 A CA 0.212 52.315 52.037 0.109 0.000 0.856 88 A CB -1.431 17.604 19.000 0.057 0.000 0.893 88 A HN 1.042 nan 8.150 nan 0.000 0.491 89 H N -0.713 118.452 119.070 0.159 0.000 2.352 89 H HA -0.230 4.326 4.556 0.000 0.000 0.299 89 H C 1.735 177.138 175.328 0.125 0.000 1.097 89 H CA 2.167 58.324 56.048 0.181 0.000 1.311 89 H CB -0.236 29.608 29.762 0.136 0.000 1.377 89 H HN 0.615 nan 8.280 nan 0.000 0.504 90 F N 1.942 121.899 119.950 0.011 0.000 2.115 90 F HA -0.249 4.278 4.527 0.000 0.000 0.300 90 F C 2.407 178.116 175.800 -0.152 0.000 1.092 90 F CA 2.106 60.068 58.000 -0.064 0.000 1.245 90 F CB -0.286 38.696 39.000 -0.029 0.000 0.995 90 F HN 0.154 nan 8.300 nan 0.000 0.481 91 E N -0.479 119.591 120.200 -0.217 0.000 2.051 91 E HA -0.217 4.133 4.350 0.000 0.000 0.192 91 E C 1.946 178.236 176.600 -0.517 0.000 0.991 91 E CA 2.070 58.195 56.400 -0.459 0.000 0.799 91 E CB -0.502 28.846 29.700 -0.587 0.000 0.748 91 E HN 0.625 nan 8.360 nan 0.000 0.449 92 Y N -1.128 119.058 120.300 -0.190 0.000 2.420 92 Y HA -0.016 4.534 4.550 0.000 0.000 0.292 92 Y C 2.084 177.879 175.900 -0.176 0.000 1.119 92 Y CA 0.390 58.392 58.100 -0.163 0.000 1.229 92 Y CB -0.432 37.936 38.460 -0.153 0.000 1.026 92 Y HN -0.071 nan 8.280 nan 0.000 0.554 93 V N 0.012 119.811 119.914 -0.193 0.000 2.221 93 V HA -0.284 3.836 4.120 0.000 0.000 0.242 93 V C 2.571 178.628 176.094 -0.061 0.000 1.041 93 V CA 1.894 64.126 62.300 -0.113 0.000 0.995 93 V CB -1.411 30.273 31.823 -0.231 0.000 0.635 93 V HN 0.384 nan 8.190 nan 0.000 0.448 94 A N 0.381 123.044 122.820 -0.261 0.000 1.986 94 A HA -0.136 4.184 4.320 0.000 0.000 0.220 94 A C 2.294 179.817 177.584 -0.102 0.000 1.171 94 A CA 2.161 54.064 52.037 -0.222 0.000 0.640 94 A CB -1.183 17.507 19.000 -0.516 0.000 0.811 94 A HN 0.583 nan 8.150 nan 0.000 0.451 95 G N -0.666 108.062 108.800 -0.121 0.000 2.454 95 G HA2 0.106 4.066 3.960 0.000 0.000 0.214 95 G HA3 0.106 4.066 3.960 0.000 0.000 0.214 95 G C 1.529 176.445 174.900 0.026 0.000 1.217 95 G CA 0.952 46.024 45.100 -0.046 0.000 0.799 95 G HN 0.748 nan 8.290 nan 0.000 0.538 96 G N 0.575 109.435 108.800 0.100 0.000 2.527 96 G HA2 0.148 4.108 3.960 0.000 0.000 0.219 96 G HA3 0.148 4.108 3.960 0.000 0.000 0.219 96 G C 1.645 176.570 174.900 0.041 0.000 1.117 96 G CA 1.518 46.693 45.100 0.125 0.000 0.759 96 G HN 0.684 nan 8.290 nan 0.000 0.556 97 A N 0.253 123.112 122.820 0.065 0.000 1.901 97 A HA 0.239 4.559 4.320 0.000 0.000 0.210 97 A C 2.531 180.201 177.584 0.143 0.000 1.208 97 A CA 1.566 53.642 52.037 0.065 0.000 0.644 97 A CB -0.695 18.354 19.000 0.082 0.000 0.863 97 A HN 0.371 nan 8.150 nan 0.000 0.454 98 S N 0.597 116.397 115.700 0.165 0.000 2.359 98 S HA -0.240 4.230 4.470 0.000 0.000 0.224 98 S C 1.745 176.317 174.600 -0.047 0.000 1.035 98 S CA 2.147 60.370 58.200 0.038 0.000 1.018 98 S CB -0.639 62.429 63.200 -0.219 0.000 0.876 98 S HN 0.700 nan 8.310 nan 0.000 0.448 99 N N 0.295 118.974 118.700 -0.035 0.000 2.207 99 N HA 0.098 4.838 4.740 0.000 0.000 0.182 99 N C 2.045 177.541 175.510 -0.023 0.000 1.020 99 N CA 0.736 53.762 53.050 -0.039 0.000 0.858 99 N CB -0.594 37.877 38.487 -0.027 0.000 0.991 99 N HN 0.485 nan 8.380 nan 0.000 0.427 100 G N 1.762 110.551 108.800 -0.019 0.000 2.514 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 100 G C 1.424 176.313 174.900 -0.019 0.000 1.198 100 G CA 0.690 45.768 45.100 -0.037 0.000 0.780 100 G HN 0.125 nan 8.290 nan 0.000 0.565 101 L N 0.750 121.981 121.223 0.012 0.000 2.012 101 L HA -0.124 4.216 4.340 0.000 0.000 0.210 101 L C 3.463 180.347 176.870 0.022 0.000 1.073 101 L CA 1.199 56.060 54.840 0.035 0.000 0.748 101 L CB -0.493 41.636 42.059 0.117 0.000 0.891 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -1.047 121.776 122.820 0.005 0.000 1.933 102 A HA -0.244 4.076 4.320 0.000 0.000 0.218 102 A C 2.539 180.112 177.584 -0.018 0.000 1.175 102 A CA 2.109 54.133 52.037 -0.021 0.000 0.628 102 A CB -0.688 18.274 19.000 -0.064 0.000 0.814 102 A HN 0.386 nan 8.150 nan 0.000 0.444 103 S N -0.663 115.026 115.700 -0.019 0.000 2.348 103 S HA -0.138 4.332 4.470 0.000 0.000 0.221 103 S C 1.945 176.538 174.600 -0.011 0.000 1.033 103 S CA 1.623 59.814 58.200 -0.016 0.000 1.010 103 S CB -0.584 62.605 63.200 -0.018 0.000 0.891 103 S HN 0.315 nan 8.310 nan 0.000 0.442 104 V N 2.458 122.366 119.914 -0.010 0.000 2.250 104 V HA -0.275 3.845 4.120 0.000 0.000 0.250 104 V C 2.854 178.948 176.094 -0.002 0.000 1.060 104 V CA 2.124 64.420 62.300 -0.007 0.000 1.030 104 V CB -1.473 30.345 31.823 -0.010 0.000 0.643 104 V HN 0.641 nan 8.190 nan 0.000 0.445 105 A N -0.789 122.031 122.820 0.000 0.000 1.883 105 A HA -0.358 3.963 4.320 0.000 0.000 0.217 105 A C 2.273 179.858 177.584 0.000 0.000 1.186 105 A CA 2.420 54.459 52.037 0.003 0.000 0.624 105 A CB -0.645 18.358 19.000 0.005 0.000 0.822 105 A HN 0.668 nan 8.150 nan 0.000 0.444 106 Q N -0.742 119.056 119.800 -0.004 0.000 2.124 106 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 106 Q C 1.083 177.081 176.000 -0.004 0.000 0.977 106 Q CA 1.891 57.690 55.803 -0.006 0.000 0.850 106 Q CB -0.131 28.601 28.738 -0.010 0.000 0.901 106 Q HN 0.629 nan 8.270 nan 0.000 0.429 107 D N -0.166 120.232 120.400 -0.003 0.000 2.162 107 D HA -0.093 4.547 4.640 0.000 0.000 0.205 107 D C 2.016 178.317 176.300 0.002 0.000 0.964 107 D CA 1.519 55.519 54.000 -0.001 0.000 0.847 107 D CB -0.249 40.549 40.800 -0.002 0.000 0.988 107 D HN 0.345 nan 8.370 nan 0.000 0.480 108 S N -0.504 115.199 115.700 0.004 0.000 2.496 108 S HA 0.156 4.626 4.470 0.000 0.000 0.224 108 S C 1.920 176.526 174.600 0.009 0.000 0.996 108 S CA 0.993 59.198 58.200 0.009 0.000 0.927 108 S CB -0.072 63.136 63.200 0.014 0.000 0.774 108 S HN 0.322 nan 8.310 nan 0.000 0.524 109 G N 0.523 109.327 108.800 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 0.148 175.054 174.900 0.010 0.000 0.975 109 G CA 0.428 45.532 45.100 0.006 0.000 0.648 109 G HN 0.812 nan 8.290 nan 0.000 0.538 110 V N 2.046 121.969 119.914 0.015 0.000 2.530 110 V HA 0.400 4.520 4.120 0.000 0.000 0.282 110 V C -1.442 174.661 176.094 0.016 0.000 1.048 110 V CA -1.404 60.909 62.300 0.021 0.000 0.997 110 V CB 1.288 33.130 31.823 0.032 0.000 0.987 110 V HN 0.112 nan 8.190 nan 0.000 0.477 111 P HA 0.225 nan 4.420 nan 0.000 0.271 111 P C -0.849 176.457 177.300 0.010 0.000 1.216 111 P CA 0.013 63.120 63.100 0.012 0.000 0.771 111 P CB 0.648 32.354 31.700 0.011 0.000 0.864 112 V N 2.738 122.659 119.914 0.013 0.000 2.487 112 V HA 0.617 4.737 4.120 0.000 0.000 0.298 112 V C 0.123 176.238 176.094 0.036 0.000 1.028 112 V CA -0.913 61.395 62.300 0.014 0.000 0.860 112 V CB 1.644 33.478 31.823 0.019 0.000 0.991 112 V HN 0.610 nan 8.190 nan 0.000 0.427 113 A N 4.346 127.179 122.820 0.022 0.000 2.274 113 A HA 0.684 5.004 4.320 0.000 0.000 0.309 113 A C -0.727 176.895 177.584 0.062 0.000 1.226 113 A CA -0.295 51.765 52.037 0.038 0.000 0.853 113 A CB 0.167 19.166 19.000 -0.002 0.000 1.146 113 A HN 0.794 nan 8.150 nan 0.000 0.518 114 F N 3.737 123.665 119.950 -0.037 0.000 2.567 114 F HA 0.480 5.007 4.527 0.000 0.000 0.352 114 F C 1.036 176.815 175.800 -0.035 0.000 1.229 114 F CA -0.332 57.645 58.000 -0.038 0.000 1.228 114 F CB 0.359 39.340 39.000 -0.033 0.000 1.568 114 F HN 0.510 nan 8.300 nan 0.000 0.634 115 G N 5.086 113.688 108.800 -0.330 0.000 4.464 115 G HA2 0.447 4.407 3.960 0.000 0.000 0.297 115 G HA3 0.447 4.407 3.960 0.000 0.000 0.297 115 G C -1.146 173.497 174.900 -0.429 0.000 1.342 115 G CA -0.289 44.641 45.100 -0.283 0.000 1.335 115 G HN 0.342 nan 8.290 nan 0.000 0.609 116 V N 1.611 121.052 119.914 -0.788 0.000 2.357 116 V HA 0.387 4.507 4.120 0.000 0.000 0.284 116 V C 0.337 176.241 176.094 -0.316 0.000 1.018 116 V CA -0.960 60.965 62.300 -0.625 0.000 0.841 116 V CB 1.561 32.854 31.823 -0.885 0.000 0.991 116 V HN 0.281 nan 8.190 nan 0.000 0.437 117 L N 4.667 125.804 121.223 -0.143 0.000 2.380 117 L HA 0.461 4.801 4.340 0.000 0.000 0.273 117 L C 0.441 177.332 176.870 0.036 0.000 1.138 117 L CA 0.151 54.977 54.840 -0.024 0.000 0.832 117 L CB 1.216 43.270 42.059 -0.008 0.000 1.124 117 L HN 0.836 nan 8.230 nan 0.000 0.454 118 T N -1.503 113.119 114.554 0.114 0.000 3.209 118 T HA 0.337 4.687 4.350 0.000 0.000 0.366 118 T C -0.059 174.788 174.700 0.246 0.000 1.293 118 T CA -0.834 61.401 62.100 0.226 0.000 1.417 118 T CB 0.610 69.612 68.868 0.223 0.000 1.013 118 T HN 0.665 nan 8.240 nan 0.000 0.572 119 T N -0.854 113.808 114.554 0.181 0.000 2.922 119 T HA 0.576 4.926 4.350 0.000 0.000 0.281 119 T C 0.582 175.250 174.700 -0.053 0.000 1.005 119 T CA -0.826 61.310 62.100 0.061 0.000 0.982 119 T CB 1.837 70.725 68.868 0.033 0.000 1.158 119 T HN 0.124 nan 8.240 nan 0.000 0.566 120 E N 0.286 120.429 120.200 -0.095 0.000 2.307 120 E HA 0.171 4.521 4.350 0.000 0.000 0.195 120 E C 0.842 177.373 176.600 -0.116 0.000 0.975 120 E CA 0.402 56.701 56.400 -0.169 0.000 0.878 120 E CB 0.322 29.942 29.700 -0.133 0.000 0.845 120 E HN 0.771 nan 8.360 nan 0.000 0.488 121 S N -0.730 114.932 115.700 -0.063 0.000 2.618 121 S HA 0.377 4.847 4.470 0.000 0.000 0.277 121 S C 0.761 175.347 174.600 -0.023 0.000 1.138 121 S CA -0.706 57.467 58.200 -0.044 0.000 0.844 121 S CB 1.012 64.190 63.200 -0.037 0.000 1.127 121 S HN -0.149 nan 8.310 nan 0.000 0.474 122 I N 1.200 121.756 120.570 -0.023 0.000 2.264 122 I HA -0.077 4.093 4.170 0.000 0.000 0.248 122 I C 2.664 178.783 176.117 0.004 0.000 1.111 122 I CA 1.813 63.106 61.300 -0.013 0.000 1.382 122 I CB -0.880 37.097 38.000 -0.038 0.000 1.060 122 I HN 0.958 nan 8.210 nan 0.000 0.418 123 E N 1.201 121.399 120.200 -0.003 0.000 2.065 123 E HA -0.300 4.050 4.350 0.000 0.000 0.201 123 E C 2.156 178.765 176.600 0.015 0.000 1.016 123 E CA 1.956 58.359 56.400 0.006 0.000 0.818 123 E CB -0.313 29.385 29.700 -0.003 0.000 0.749 123 E HN 0.579 nan 8.360 nan 0.000 0.453 124 Q N -0.462 119.343 119.800 0.008 0.000 2.119 124 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 124 Q C 2.270 178.285 176.000 0.024 0.000 0.972 124 Q CA 1.333 57.143 55.803 0.012 0.000 0.847 124 Q CB -0.243 28.498 28.738 0.005 0.000 0.903 124 Q HN 0.450 nan 8.270 nan 0.000 0.433 125 A N 1.336 124.172 122.820 0.028 0.000 1.883 125 A HA -0.190 4.130 4.320 0.000 0.000 0.217 125 A C 2.010 179.624 177.584 0.051 0.000 1.186 125 A CA 1.261 53.321 52.037 0.039 0.000 0.624 125 A CB -0.641 18.386 19.000 0.044 0.000 0.822 125 A HN 0.300 nan 8.150 nan 0.000 0.444 126 I N -0.014 120.594 120.570 0.064 0.000 2.335 126 I HA -0.236 3.934 4.170 0.000 0.000 0.251 126 I C 2.137 178.284 176.117 0.050 0.000 1.129 126 I CA 1.573 62.920 61.300 0.078 0.000 1.402 126 I CB -1.552 36.504 38.000 0.092 0.000 1.069 126 I HN 0.482 nan 8.210 nan 0.000 0.424 127 E N 0.793 121.015 120.200 0.036 0.000 2.204 127 E HA -0.144 4.206 4.350 0.000 0.000 0.194 127 E C 1.952 178.565 176.600 0.022 0.000 0.989 127 E CA 0.748 57.164 56.400 0.026 0.000 0.824 127 E CB 0.034 29.746 29.700 0.020 0.000 0.756 127 E HN 0.478 nan 8.360 nan 0.000 0.477 128 R N -0.467 120.046 120.500 0.023 0.000 2.362 128 R HA 0.226 4.566 4.340 0.000 0.000 0.227 128 R C 0.809 177.116 176.300 0.011 0.000 0.905 128 R CA 0.216 56.325 56.100 0.016 0.000 1.067 128 R CB 0.846 31.157 30.300 0.018 0.000 1.078 128 R HN -0.076 nan 8.270 nan 0.000 0.516 129 A N 0.627 123.457 122.820 0.017 0.000 2.684 129 A HA 0.451 4.771 4.320 0.000 0.000 0.288 129 A C 0.736 178.322 177.584 0.003 0.000 1.337 129 A CA 0.182 52.225 52.037 0.009 0.000 0.946 129 A CB 0.043 19.057 19.000 0.024 0.000 1.093 129 A HN 0.295 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 -0.018 3.942 3.960 0.000 0.000 0.130 130 G HA3 -0.018 3.942 3.960 0.000 0.000 0.130 130 G C 0.245 175.148 174.900 0.005 0.000 1.040 130 G CA 0.581 45.681 45.100 -0.000 0.000 0.713 130 G HN 1.393 nan 8.290 nan 0.000 0.488 131 T N -3.235 111.325 114.554 0.010 0.000 2.442 131 T HA 0.509 4.860 4.350 0.000 0.000 0.196 131 T C 1.576 176.282 174.700 0.011 0.000 0.744 131 T CA 0.677 62.784 62.100 0.012 0.000 1.320 131 T CB 0.402 69.281 68.868 0.019 0.000 1.899 131 T HN 0.066 nan 8.240 nan 0.000 0.464 132 K N 1.428 121.835 120.400 0.012 0.000 2.034 132 K HA -0.034 4.286 4.320 0.000 0.000 0.214 132 K C 1.828 178.434 176.600 0.009 0.000 1.051 132 K CA 1.789 58.082 56.287 0.010 0.000 0.931 132 K CB -0.603 31.903 32.500 0.011 0.000 0.715 132 K HN 0.597 nan 8.250 nan 0.000 0.446 133 A N 1.114 123.940 122.820 0.011 0.000 2.797 133 A HA 0.419 4.739 4.320 0.000 0.000 0.287 133 A C 0.684 178.274 177.584 0.009 0.000 1.369 133 A CA 0.336 52.379 52.037 0.011 0.000 0.968 133 A CB -0.739 18.269 19.000 0.013 0.000 1.069 133 A HN 0.442 nan 8.150 nan 0.000 0.571 134 G N 0.403 109.207 108.800 0.007 0.000 2.569 134 G HA2 -0.250 3.710 3.960 0.000 0.000 0.259 134 G HA3 -0.250 3.710 3.960 0.000 0.000 0.259 134 G C -0.226 174.675 174.900 0.001 0.000 1.263 134 G CA 0.045 45.147 45.100 0.004 0.000 0.928 134 G HN 0.839 nan 8.290 nan 0.000 0.572 135 N N 0.424 119.122 118.700 -0.003 0.000 2.617 135 N HA 0.267 5.007 4.740 0.000 0.000 0.263 135 N C 1.121 176.622 175.510 -0.014 0.000 1.074 135 N CA -0.480 52.564 53.050 -0.009 0.000 0.841 135 N CB 1.159 39.638 38.487 -0.013 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.090 121.481 120.400 -0.015 0.000 2.286 136 K HA -0.103 4.217 4.320 0.000 0.000 0.203 136 K C 1.493 178.068 176.600 -0.041 0.000 1.045 136 K CA 1.211 57.485 56.287 -0.022 0.000 0.935 136 K CB 0.064 32.549 32.500 -0.025 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.460 137 G N 1.203 109.975 108.800 -0.047 0.000 2.484 137 G HA2 -0.278 3.682 3.960 0.000 0.000 0.215 137 G HA3 -0.278 3.682 3.960 0.000 0.000 0.215 137 G C 1.606 176.477 174.900 -0.048 0.000 1.219 137 G CA 1.115 46.179 45.100 -0.060 0.000 0.791 137 G HN 0.368 nan 8.290 nan 0.000 0.550 138 A N 0.400 123.200 122.820 -0.035 0.000 1.978 138 A HA -0.050 4.270 4.320 0.000 0.000 0.220 138 A C 2.171 179.743 177.584 -0.021 0.000 1.170 138 A CA 2.120 54.141 52.037 -0.027 0.000 0.636 138 A CB -0.418 18.571 19.000 -0.019 0.000 0.810 138 A HN 0.562 nan 8.150 nan 0.000 0.448 139 E N -0.161 120.028 120.200 -0.018 0.000 2.072 139 E HA -0.054 4.296 4.350 0.000 0.000 0.190 139 E C 2.119 178.714 176.600 -0.009 0.000 0.982 139 E CA 0.870 57.264 56.400 -0.009 0.000 0.803 139 E CB -0.243 29.456 29.700 -0.002 0.000 0.755 139 E HN 0.519 nan 8.360 nan 0.000 0.453 140 A N 1.373 124.181 122.820 -0.020 0.000 1.902 140 A HA -0.070 4.250 4.320 0.000 0.000 0.217 140 A C 2.414 179.983 177.584 -0.025 0.000 1.181 140 A CA 1.703 53.727 52.037 -0.021 0.000 0.623 140 A CB -0.774 18.197 19.000 -0.050 0.000 0.818 140 A HN 0.414 nan 8.150 nan 0.000 0.443 141 A N -0.529 122.271 122.820 -0.034 0.000 1.883 141 A HA -0.070 4.250 4.320 0.000 0.000 0.217 141 A C 2.043 179.616 177.584 -0.019 0.000 1.186 141 A CA 1.838 53.856 52.037 -0.033 0.000 0.624 141 A CB -0.587 18.391 19.000 -0.036 0.000 0.822 141 A HN 0.398 nan 8.150 nan 0.000 0.444 142 L N 0.371 121.586 121.223 -0.013 0.000 2.017 142 L HA -0.143 4.198 4.340 0.000 0.000 0.208 142 L C 3.044 179.913 176.870 -0.002 0.000 1.073 142 L CA 2.635 57.471 54.840 -0.007 0.000 0.745 142 L CB -1.423 40.633 42.059 -0.005 0.000 0.894 142 L HN 0.668 nan 8.230 nan 0.000 0.432 143 T N -3.332 111.222 114.554 0.000 0.000 2.849 143 T HA -0.184 4.166 4.350 0.000 0.000 0.270 143 T C 1.897 176.599 174.700 0.005 0.000 1.066 143 T CA 1.098 63.202 62.100 0.006 0.000 1.130 143 T CB -0.585 68.291 68.868 0.013 0.000 0.864 143 T HN 0.263 nan 8.240 nan 0.000 0.481 144 A N 2.159 124.979 122.820 -0.001 0.000 1.845 144 A HA 0.113 4.434 4.320 0.000 0.000 0.215 144 A C 2.464 180.049 177.584 0.001 0.000 1.195 144 A CA 1.574 53.609 52.037 -0.002 0.000 0.616 144 A CB -1.031 17.961 19.000 -0.012 0.000 0.832 144 A HN 0.526 nan 8.150 nan 0.000 0.443 145 L N -0.847 120.376 121.223 -0.001 0.000 1.971 145 L HA -0.275 4.065 4.340 0.000 0.000 0.215 145 L C 2.736 179.608 176.870 0.004 0.000 1.072 145 L CA 2.151 56.992 54.840 0.002 0.000 0.758 145 L CB -0.740 41.319 42.059 0.000 0.000 0.889 145 L HN 0.621 nan 8.230 nan 0.000 0.433 146 E N -0.253 119.949 120.200 0.003 0.000 2.097 146 E HA -0.284 4.066 4.350 0.000 0.000 0.196 146 E C 2.348 178.950 176.600 0.004 0.000 1.000 146 E CA 1.427 57.829 56.400 0.003 0.000 0.804 146 E CB 0.059 29.761 29.700 0.003 0.000 0.740 146 E HN 0.290 nan 8.360 nan 0.000 0.454 147 M N 0.359 119.962 119.600 0.005 0.000 2.117 147 M HA -0.156 4.324 4.480 0.000 0.000 0.262 147 M C 2.326 178.630 176.300 0.007 0.000 1.065 147 M CA 1.250 56.553 55.300 0.006 0.000 1.114 147 M CB -0.805 31.800 32.600 0.007 0.000 1.361 147 M HN 0.255 nan 8.290 nan 0.000 0.408 148 I N 0.558 121.133 120.570 0.008 0.000 2.151 148 I HA -0.383 3.787 4.170 0.000 0.000 0.243 148 I C 1.958 178.079 176.117 0.007 0.000 1.080 148 I CA 1.383 62.689 61.300 0.010 0.000 1.339 148 I CB -0.625 37.382 38.000 0.012 0.000 1.039 148 I HN 0.331 nan 8.210 nan 0.000 0.409 149 N N 0.335 119.038 118.700 0.006 0.000 2.171 149 N HA -0.102 4.638 4.740 0.000 0.000 0.184 149 N C 1.882 177.394 175.510 0.003 0.000 1.021 149 N CA 1.018 54.071 53.050 0.004 0.000 0.854 149 N CB -0.639 37.850 38.487 0.004 0.000 0.994 149 N HN 0.137 nan 8.380 nan 0.000 0.426 150 V N 1.696 121.612 119.914 0.003 0.000 2.282 150 V HA -0.231 3.889 4.120 0.000 0.000 0.249 150 V C 2.344 178.440 176.094 0.002 0.000 1.057 150 V CA 1.418 63.720 62.300 0.002 0.000 1.032 150 V CB -0.635 31.189 31.823 0.002 0.000 0.645 150 V HN 0.240 nan 8.190 nan 0.000 0.447 151 L N -0.352 120.873 121.223 0.003 0.000 1.973 151 L HA -0.212 4.128 4.340 0.000 0.000 0.208 151 L C 2.616 179.488 176.870 0.003 0.000 1.073 151 L CA 2.180 57.022 54.840 0.003 0.000 0.746 151 L CB -0.735 41.327 42.059 0.005 0.000 0.891 151 L HN 0.274 nan 8.230 nan 0.000 0.433 152 K N 0.580 120.982 120.400 0.004 0.000 2.207 152 K HA -0.243 4.077 4.320 0.000 0.000 0.208 152 K C 1.368 177.969 176.600 0.002 0.000 1.046 152 K CA 1.581 57.869 56.287 0.003 0.000 0.929 152 K CB -0.138 32.364 32.500 0.003 0.000 0.720 152 K HN 0.345 nan 8.250 nan 0.000 0.463 153 A N 1.100 123.921 122.820 0.002 0.000 2.416 153 A HA 0.256 4.576 4.320 0.000 0.000 0.252 153 A C 0.122 177.707 177.584 0.001 0.000 1.353 153 A CA -0.073 51.965 52.037 0.001 0.000 0.996 153 A CB -0.768 18.232 19.000 0.001 0.000 0.961 153 A HN 0.389 nan 8.150 nan 0.000 0.523 154 I N 0.000 120.570 120.570 0.001 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