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_S 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 5.063 123.763 118.700 -0.001 0.000 2.524 2 N HA 0.792 5.532 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 -0.691 52.359 53.050 -0.001 0.000 0.984 2 N CB 1.559 40.045 38.487 -0.001 0.000 1.155 2 N HN 0.634 nan 8.380 nan 0.000 0.467 3 I N 1.121 121.691 120.570 -0.001 0.000 2.730 3 I HA 0.359 4.529 4.170 -0.000 0.000 0.298 3 I C -0.649 175.467 176.117 -0.000 0.000 1.089 3 I CA -1.017 60.282 61.300 -0.000 0.000 1.041 3 I CB 2.114 40.114 38.000 -0.000 0.000 1.235 3 I HN 0.513 nan 8.210 nan 0.000 0.423 4 I N 5.491 126.061 120.570 -0.000 0.000 2.382 4 I HA 0.339 4.509 4.170 -0.000 0.000 0.285 4 I C -0.567 175.550 176.117 0.000 0.000 1.007 4 I CA -0.686 60.614 61.300 0.000 0.000 1.142 4 I CB 1.085 39.085 38.000 0.000 0.000 1.289 4 I HN 0.374 nan 8.210 nan 0.000 0.453 5 K N 5.688 126.088 120.400 0.000 0.000 2.274 5 K HA 0.753 5.073 4.320 -0.000 0.000 0.262 5 K C -0.497 176.103 176.600 0.001 0.000 0.961 5 K CA -0.525 55.762 56.287 0.001 0.000 0.833 5 K CB 2.783 35.283 32.500 0.001 0.000 1.102 5 K HN 0.635 nan 8.250 nan 0.000 0.436 6 A N 2.842 125.663 122.820 0.001 0.000 2.256 6 A HA 0.347 4.667 4.320 -0.000 0.000 0.318 6 A C -0.356 177.229 177.584 0.002 0.000 1.103 6 A CA -0.694 51.344 52.037 0.002 0.000 0.860 6 A CB 0.659 19.660 19.000 0.002 0.000 1.182 6 A HN 0.873 nan 8.150 nan 0.000 0.501 7 N N -0.574 118.127 118.700 0.002 0.000 2.404 7 N HA 0.358 5.098 4.740 -0.000 0.000 0.297 7 N C 0.692 176.203 175.510 0.002 0.000 1.163 7 N CA -0.091 52.960 53.050 0.002 0.000 0.864 7 N CB 1.934 40.422 38.487 0.002 0.000 1.247 7 N HN 0.466 nan 8.380 nan 0.000 0.510 8 V N -0.518 119.397 119.914 0.002 0.000 3.235 8 V HA 0.329 4.449 4.120 -0.000 0.000 0.259 8 V C 0.954 177.049 176.094 0.001 0.000 1.133 8 V CA 0.241 62.541 62.300 0.001 0.000 1.128 8 V CB -0.846 30.978 31.823 0.000 0.000 0.757 8 V HN 0.595 nan 8.190 nan 0.000 0.469 9 A N 0.703 123.524 122.820 0.002 0.000 2.450 9 A HA 0.758 5.078 4.320 -0.000 0.000 0.255 9 A C 0.420 178.006 177.584 0.003 0.000 1.096 9 A CA 0.507 52.546 52.037 0.002 0.000 0.778 9 A CB -0.040 18.961 19.000 0.002 0.000 1.031 9 A HN 1.745 nan 8.150 nan 0.000 0.494 10 A N 4.648 127.471 122.820 0.004 0.000 2.770 10 A HA 0.578 4.898 4.320 -0.000 0.000 0.295 10 A C -2.103 175.486 177.584 0.007 0.000 1.256 10 A CA -0.484 51.556 52.037 0.006 0.000 0.870 10 A CB 0.604 19.608 19.000 0.007 0.000 1.451 10 A HN 0.513 nan 8.150 nan 0.000 0.505 11 P HA -0.038 nan 4.420 nan 0.000 0.218 11 P C 0.260 177.565 177.300 0.008 0.000 1.152 11 P CA 1.114 64.218 63.100 0.007 0.000 0.826 11 P CB 0.251 31.954 31.700 0.005 0.000 0.790 12 D N 0.066 120.470 120.400 0.007 0.000 2.332 12 D HA 0.186 4.826 4.640 -0.000 0.000 0.244 12 D C 0.763 177.069 176.300 0.009 0.000 1.136 12 D CA 0.226 54.230 54.000 0.006 0.000 0.884 12 D CB -0.195 40.606 40.800 0.003 0.000 0.906 12 D HN 0.168 nan 8.370 nan 0.000 0.520 13 A N 0.264 123.093 122.820 0.015 0.000 2.293 13 A HA 0.732 5.052 4.320 -0.000 0.000 0.302 13 A C 0.579 178.186 177.584 0.038 0.000 1.119 13 A CA -0.536 51.516 52.037 0.024 0.000 0.823 13 A CB 0.631 19.646 19.000 0.025 0.000 1.097 13 A HN 0.200 nan 8.150 nan 0.000 0.491 14 R N 1.075 121.611 120.500 0.059 0.000 2.360 14 R HA 0.628 4.968 4.340 -0.000 0.000 0.318 14 R C -1.231 175.192 176.300 0.205 0.000 0.950 14 R CA -0.423 55.743 56.100 0.110 0.000 0.837 14 R CB 0.706 31.044 30.300 0.062 0.000 1.165 14 R HN 0.922 nan 8.270 nan 0.000 0.458 15 V N 1.282 121.295 119.914 0.165 0.000 2.628 15 V HA 0.868 4.988 4.120 -0.000 0.000 0.306 15 V C 0.233 176.294 176.094 -0.054 0.000 1.045 15 V CA -0.955 61.392 62.300 0.077 0.000 0.905 15 V CB 1.897 33.727 31.823 0.011 0.000 0.997 15 V HN 1.096 nan 8.190 nan 0.000 0.436 16 A N 5.433 128.086 122.820 -0.279 0.000 2.318 16 A HA 0.868 5.188 4.320 -0.000 0.000 0.324 16 A C -0.721 176.682 177.584 -0.301 0.000 1.170 16 A CA -0.522 51.211 52.037 -0.506 0.000 0.810 16 A CB 0.612 18.975 19.000 -1.062 0.000 1.198 16 A HN 0.762 nan 8.150 nan 0.000 0.484 17 I N 2.385 122.796 120.570 -0.265 0.000 2.354 17 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 17 I C 0.196 176.147 176.117 -0.278 0.000 0.989 17 I CA -0.323 60.831 61.300 -0.242 0.000 1.188 17 I CB 2.133 39.994 38.000 -0.232 0.000 1.342 17 I HN 0.715 nan 8.210 nan 0.000 0.457 18 T N 5.040 119.444 114.554 -0.250 0.000 2.756 18 T HA 0.645 4.995 4.350 -0.000 0.000 0.290 18 T C -0.366 174.169 174.700 -0.276 0.000 0.985 18 T CA -0.570 61.386 62.100 -0.240 0.000 0.955 18 T CB 1.135 69.906 68.868 -0.163 0.000 0.930 18 T HN 0.290 nan 8.240 nan 0.000 0.451 19 I N 2.401 122.739 120.570 -0.386 0.000 2.530 19 I HA 0.581 4.751 4.170 -0.000 0.000 0.297 19 I C 0.383 176.413 176.117 -0.145 0.000 1.011 19 I CA -1.380 59.682 61.300 -0.397 0.000 1.107 19 I CB 1.955 39.439 38.000 -0.860 0.000 1.285 19 I HN 0.854 nan 8.210 nan 0.000 0.436 20 A N 5.962 128.773 122.820 -0.015 0.000 2.328 20 A HA 0.337 4.657 4.320 -0.000 0.000 0.284 20 A C 1.143 178.915 177.584 0.313 0.000 1.160 20 A CA -0.560 51.567 52.037 0.151 0.000 0.818 20 A CB 0.361 19.433 19.000 0.119 0.000 1.087 20 A HN 0.922 nan 8.150 nan 0.000 0.504 21 R N 2.479 123.232 120.500 0.422 0.000 2.161 21 R HA 0.024 4.364 4.340 -0.000 0.000 0.213 21 R C 0.110 176.629 176.300 0.365 0.000 1.055 21 R CA 0.153 56.520 56.100 0.445 0.000 0.996 21 R CB -0.167 30.299 30.300 0.277 0.000 0.901 21 R HN 0.463 nan 8.270 nan 0.000 0.456 22 F N 3.853 123.895 119.950 0.152 0.000 2.602 22 F HA 0.037 4.564 4.527 -0.000 0.000 0.385 22 F C 0.119 175.997 175.800 0.129 0.000 1.063 22 F CA 0.096 58.168 58.000 0.120 0.000 1.233 22 F CB -0.097 38.969 39.000 0.110 0.000 1.067 22 F HN 0.299 nan 8.300 nan 0.000 0.564 23 N N 2.553 121.608 118.700 0.593 0.000 2.882 23 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 23 N C 1.366 177.035 175.510 0.266 0.000 1.079 23 N CA 1.201 54.413 53.050 0.270 0.000 0.800 23 N CB -1.334 37.164 38.487 0.019 0.000 1.124 23 N HN 0.854 nan 8.380 nan 0.000 0.557 24 Q N -0.839 119.139 119.800 0.297 0.000 2.297 24 Q HA -0.132 4.208 4.340 -0.000 0.000 0.208 24 Q C 1.781 177.916 176.000 0.225 0.000 0.981 24 Q CA 1.392 57.358 55.803 0.272 0.000 0.876 24 Q CB -0.484 28.403 28.738 0.248 0.000 0.921 24 Q HN 0.470 nan 8.270 nan 0.000 0.446 25 F N 0.985 121.000 119.950 0.109 0.000 2.154 25 F HA -0.190 4.337 4.527 -0.000 0.000 0.301 25 F C 1.565 177.405 175.800 0.066 0.000 1.087 25 F CA 1.585 59.631 58.000 0.077 0.000 1.274 25 F CB 0.047 39.086 39.000 0.066 0.000 1.009 25 F HN 0.102 nan 8.300 nan 0.000 0.485 26 I N -0.506 120.240 120.570 0.292 0.000 2.556 26 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 26 I C 1.892 178.052 176.117 0.072 0.000 1.105 26 I CA 0.479 61.881 61.300 0.169 0.000 1.436 26 I CB -0.503 37.605 38.000 0.178 0.000 1.139 26 I HN -0.029 nan 8.210 nan 0.000 0.438 27 N N 1.148 119.905 118.700 0.096 0.000 2.258 27 N HA -0.208 4.532 4.740 -0.000 0.000 0.187 27 N C 1.271 176.818 175.510 0.061 0.000 1.012 27 N CA 1.303 54.392 53.050 0.064 0.000 0.870 27 N CB -0.465 38.086 38.487 0.107 0.000 0.977 27 N HN 0.343 nan 8.380 nan 0.000 0.434 28 D N -0.048 120.406 120.400 0.090 0.000 2.097 28 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 28 D C 1.876 178.181 176.300 0.007 0.000 0.989 28 D CA 0.853 54.902 54.000 0.082 0.000 0.827 28 D CB -0.328 40.490 40.800 0.030 0.000 0.966 28 D HN 0.110 nan 8.370 nan 0.000 0.456 29 S N -0.315 115.364 115.700 -0.035 0.000 2.383 29 S HA -0.099 4.371 4.470 -0.000 0.000 0.227 29 S C 1.911 176.493 174.600 -0.029 0.000 1.026 29 S CA 0.236 58.412 58.200 -0.040 0.000 0.981 29 S CB -0.207 62.961 63.200 -0.053 0.000 0.818 29 S HN 0.029 nan 8.310 nan 0.000 0.472 30 L N 1.426 122.632 121.223 -0.028 0.000 2.013 30 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 30 L C 2.222 179.055 176.870 -0.063 0.000 1.073 30 L CA 1.527 56.340 54.840 -0.045 0.000 0.753 30 L CB -1.101 40.926 42.059 -0.054 0.000 0.890 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 L N -0.378 120.804 121.223 -0.068 0.000 1.937 31 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 31 L C 2.210 179.051 176.870 -0.050 0.000 1.077 31 L CA 1.962 56.751 54.840 -0.084 0.000 0.758 31 L CB -1.311 40.699 42.059 -0.082 0.000 0.888 31 L HN 0.321 nan 8.230 nan 0.000 0.433 32 D N -0.193 120.193 120.400 -0.023 0.000 2.242 32 D HA -0.259 4.380 4.640 -0.000 0.000 0.190 32 D C 2.025 178.311 176.300 -0.023 0.000 1.012 32 D CA 1.729 55.719 54.000 -0.017 0.000 0.875 32 D CB -0.883 39.909 40.800 -0.014 0.000 0.922 32 D HN 0.582 nan 8.370 nan 0.000 0.448 33 G N 0.572 109.355 108.800 -0.028 0.000 2.459 33 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 33 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 33 G C 1.744 176.625 174.900 -0.031 0.000 1.183 33 G CA 1.921 47.005 45.100 -0.027 0.000 0.776 33 G HN 0.480 nan 8.290 nan 0.000 0.552 34 A N 0.260 123.054 122.820 -0.044 0.000 1.851 34 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 34 A C 2.655 180.214 177.584 -0.042 0.000 1.195 34 A CA 2.523 54.530 52.037 -0.050 0.000 0.622 34 A CB -0.982 17.973 19.000 -0.075 0.000 0.831 34 A HN 0.416 nan 8.150 nan 0.000 0.444 35 V N 0.832 120.720 119.914 -0.044 0.000 2.231 35 V HA -0.371 3.749 4.120 -0.000 0.000 0.250 35 V C 2.347 178.430 176.094 -0.019 0.000 1.058 35 V CA 2.816 65.097 62.300 -0.031 0.000 1.022 35 V CB -1.278 30.530 31.823 -0.024 0.000 0.640 35 V HN 0.795 nan 8.190 nan 0.000 0.445 36 D N 0.333 120.724 120.400 -0.016 0.000 2.106 36 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 36 D C 2.076 178.369 176.300 -0.011 0.000 0.997 36 D CA 1.827 55.821 54.000 -0.011 0.000 0.834 36 D CB -0.279 40.515 40.800 -0.010 0.000 0.956 36 D HN 0.410 nan 8.370 nan 0.000 0.448 37 A N 0.445 123.256 122.820 -0.015 0.000 1.859 37 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 37 A C 2.458 180.035 177.584 -0.011 0.000 1.209 37 A CA 1.926 53.955 52.037 -0.013 0.000 0.639 37 A CB -1.292 17.698 19.000 -0.017 0.000 0.835 37 A HN 0.422 nan 8.150 nan 0.000 0.450 38 L N -0.640 120.574 121.223 -0.015 0.000 1.976 38 L HA -0.295 4.045 4.340 -0.000 0.000 0.223 38 L C 3.146 180.013 176.870 -0.005 0.000 1.081 38 L CA 2.574 57.407 54.840 -0.012 0.000 0.784 38 L CB -1.239 40.810 42.059 -0.016 0.000 0.896 38 L HN 0.769 nan 8.230 nan 0.000 0.438 39 T N -1.960 112.591 114.554 -0.005 0.000 2.612 39 T HA -0.280 4.070 4.350 -0.000 0.000 0.259 39 T C 1.947 176.647 174.700 -0.001 0.000 1.065 39 T CA 1.300 63.399 62.100 -0.001 0.000 1.167 39 T CB -0.511 68.357 68.868 -0.000 0.000 0.863 39 T HN 0.271 nan 8.240 nan 0.000 0.407 40 R N 0.373 120.872 120.500 -0.002 0.000 2.105 40 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 40 R C 2.267 178.567 176.300 -0.001 0.000 1.135 40 R CA 1.576 57.675 56.100 -0.001 0.000 0.967 40 R CB -0.258 30.041 30.300 -0.002 0.000 0.861 40 R HN 0.450 nan 8.270 nan 0.000 0.442 41 I N -0.479 120.090 120.570 -0.002 0.000 2.499 41 I HA 0.056 4.226 4.170 -0.000 0.000 0.243 41 I C 2.236 178.352 176.117 -0.001 0.000 1.085 41 I CA 1.318 62.617 61.300 -0.002 0.000 1.422 41 I CB -1.258 36.740 38.000 -0.003 0.000 1.165 41 I HN 0.352 nan 8.210 nan 0.000 0.440 42 G N -0.288 108.511 108.800 -0.001 0.000 3.026 42 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 42 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 42 G C 0.811 175.712 174.900 0.002 0.000 1.169 42 G CA 0.105 45.205 45.100 0.000 0.000 0.788 42 G HN 0.375 nan 8.290 nan 0.000 0.533 43 Q N -1.611 118.190 119.800 0.002 0.000 2.452 43 Q HA -0.169 4.171 4.340 -0.000 0.000 0.248 43 Q C 0.474 176.477 176.000 0.005 0.000 0.874 43 Q CA 0.442 56.247 55.803 0.003 0.000 1.208 43 Q CB -2.176 26.564 28.738 0.003 0.000 1.569 43 Q HN 0.287 nan 8.270 nan 0.000 0.579 44 V N 1.282 121.199 119.914 0.005 0.000 2.572 44 V HA 0.083 4.203 4.120 -0.000 0.000 0.291 44 V C 0.892 176.992 176.094 0.010 0.000 1.039 44 V CA -0.120 62.185 62.300 0.009 0.000 1.055 44 V CB 1.178 33.007 31.823 0.009 0.000 0.969 44 V HN 0.027 nan 8.190 nan 0.000 0.482 45 K N 4.589 124.997 120.400 0.012 0.000 2.379 45 K HA 0.071 4.391 4.320 -0.000 0.000 0.284 45 K C 0.965 177.575 176.600 0.017 0.000 1.044 45 K CA -0.134 56.161 56.287 0.012 0.000 0.974 45 K CB 0.710 33.217 32.500 0.012 0.000 0.962 45 K HN 0.843 nan 8.250 nan 0.000 0.474 46 D N 1.856 122.265 120.400 0.015 0.000 2.338 46 D HA -0.110 4.530 4.640 -0.000 0.000 0.239 46 D C 0.035 176.349 176.300 0.024 0.000 1.095 46 D CA 0.209 54.219 54.000 0.017 0.000 0.888 46 D CB 0.001 40.809 40.800 0.013 0.000 0.899 46 D HN 0.572 nan 8.370 nan 0.000 0.525 47 D N -1.120 119.295 120.400 0.026 0.000 2.369 47 D HA -0.000 4.639 4.640 -0.000 0.000 0.211 47 D C 1.069 177.394 176.300 0.043 0.000 1.077 47 D CA -0.331 53.688 54.000 0.032 0.000 0.842 47 D CB -0.016 40.798 40.800 0.024 0.000 0.947 47 D HN -0.125 nan 8.370 nan 0.000 0.509 48 N N 0.331 119.058 118.700 0.045 0.000 2.299 48 N HA 0.159 4.899 4.740 -0.000 0.000 0.187 48 N C -0.050 175.517 175.510 0.095 0.000 1.099 48 N CA 0.080 53.169 53.050 0.066 0.000 0.867 48 N CB 1.090 39.606 38.487 0.048 0.000 0.974 48 N HN 0.330 nan 8.380 nan 0.000 0.477 49 I N 1.526 122.132 120.570 0.061 0.000 2.325 49 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 49 I C 0.425 176.565 176.117 0.039 0.000 1.019 49 I CA -0.205 61.117 61.300 0.037 0.000 1.302 49 I CB 1.172 39.177 38.000 0.007 0.000 1.401 49 I HN -0.102 nan 8.210 nan 0.000 0.485 50 T N 4.197 118.759 114.554 0.014 0.000 2.863 50 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 50 T C -0.787 173.852 174.700 -0.101 0.000 1.009 50 T CA -0.651 61.450 62.100 0.001 0.000 0.989 50 T CB 1.834 70.759 68.868 0.095 0.000 1.004 50 T HN 0.182 nan 8.240 nan 0.000 0.455 51 V N 4.013 123.883 119.914 -0.073 0.000 2.409 51 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 51 V C -0.465 175.546 176.094 -0.138 0.000 1.020 51 V CA -0.713 61.495 62.300 -0.153 0.000 0.848 51 V CB 1.709 33.450 31.823 -0.137 0.000 0.990 51 V HN 0.905 nan 8.190 nan 0.000 0.430 52 V N 4.393 124.179 119.914 -0.213 0.000 2.350 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 52 V C -0.789 175.220 176.094 -0.142 0.000 1.014 52 V CA -0.792 61.446 62.300 -0.104 0.000 0.831 52 V CB 1.258 33.032 31.823 -0.082 0.000 1.000 52 V HN 0.891 nan 8.190 nan 0.000 0.433 53 W N 5.143 126.436 121.300 -0.012 0.000 2.388 53 W HA 0.530 5.190 4.660 -0.000 0.000 0.308 53 W C 0.289 176.813 176.519 0.009 0.000 1.263 53 W CA -0.452 56.894 57.345 0.001 0.000 1.286 53 W CB 1.007 30.471 29.460 0.008 0.000 1.294 53 W HN 0.530 nan 8.180 nan 0.000 0.493 54 V N 3.133 123.162 119.914 0.191 0.000 2.834 54 V HA 0.521 4.641 4.120 -0.000 0.000 0.313 54 V C -1.501 174.711 176.094 0.196 0.000 1.060 54 V CA -2.333 60.060 62.300 0.154 0.000 0.989 54 V CB 1.590 33.464 31.823 0.085 0.000 1.041 54 V HN 0.297 nan 8.190 nan 0.000 0.459 55 P HA 0.057 nan 4.420 nan 0.000 0.210 55 P C 0.747 178.184 177.300 0.230 0.000 1.191 55 P CA 1.594 64.796 63.100 0.170 0.000 0.917 55 P CB -0.047 31.726 31.700 0.121 0.000 0.778 56 G N -1.820 107.119 108.800 0.232 0.000 2.461 56 G HA2 0.436 4.396 3.960 -0.000 0.000 0.329 56 G HA3 0.436 4.396 3.960 -0.000 0.000 0.329 56 G C 0.986 176.015 174.900 0.215 0.000 1.170 56 G CA 0.133 45.409 45.100 0.294 0.000 0.935 56 G HN 0.214 nan 8.290 nan 0.000 0.492 57 A N -0.233 122.696 122.820 0.183 0.000 2.067 57 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 57 A C 1.872 179.530 177.584 0.122 0.000 1.158 57 A CA 1.300 53.394 52.037 0.095 0.000 0.661 57 A CB -0.585 18.434 19.000 0.031 0.000 0.801 57 A HN 0.757 nan 8.150 nan 0.000 0.452 58 Y N 1.459 121.785 120.300 0.043 0.000 2.403 58 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 58 Y C 1.934 177.855 175.900 0.035 0.000 1.143 58 Y CA 1.800 59.920 58.100 0.032 0.000 1.257 58 Y CB 0.137 38.627 38.460 0.050 0.000 0.984 58 Y HN 0.440 nan 8.280 nan 0.000 0.550 59 E N -0.163 120.070 120.200 0.055 0.000 2.299 59 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 59 E C 2.350 178.916 176.600 -0.057 0.000 0.998 59 E CA 0.457 56.843 56.400 -0.023 0.000 0.851 59 E CB -0.574 29.164 29.700 0.064 0.000 0.795 59 E HN 0.502 nan 8.360 nan 0.000 0.492 60 L N 1.090 122.290 121.223 -0.039 0.000 2.054 60 L HA -0.233 4.107 4.340 -0.000 0.000 0.220 60 L C -0.435 176.396 176.870 -0.066 0.000 1.081 60 L CA 2.082 56.890 54.840 -0.053 0.000 0.780 60 L CB -2.010 40.016 42.059 -0.055 0.000 0.893 60 L HN 0.145 nan 8.230 nan 0.000 0.438 61 P HA -0.229 nan 4.420 nan 0.000 0.208 61 P C 2.000 179.258 177.300 -0.070 0.000 1.189 61 P CA 1.305 64.358 63.100 -0.079 0.000 0.931 61 P CB -0.054 31.576 31.700 -0.118 0.000 0.783 62 L N -1.047 120.124 121.223 -0.087 0.000 2.030 62 L HA -0.339 4.000 4.340 -0.000 0.000 0.222 62 L C 2.233 179.083 176.870 -0.034 0.000 1.082 62 L CA 2.477 57.283 54.840 -0.056 0.000 0.785 62 L CB -1.147 40.879 42.059 -0.055 0.000 0.895 62 L HN -0.017 nan 8.230 nan 0.000 0.439 63 A N -0.580 122.219 122.820 -0.035 0.000 1.865 63 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 63 A C 2.313 179.873 177.584 -0.040 0.000 1.191 63 A CA 2.795 54.815 52.037 -0.029 0.000 0.623 63 A CB -1.153 17.827 19.000 -0.032 0.000 0.826 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -1.910 112.612 114.554 -0.052 0.000 2.867 64 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 64 T C 1.720 176.405 174.700 -0.026 0.000 1.057 64 T CA 1.650 63.717 62.100 -0.056 0.000 1.136 64 T CB -0.332 68.501 68.868 -0.060 0.000 0.874 64 T HN 0.641 nan 8.240 nan 0.000 0.466 65 E N 1.373 121.561 120.200 -0.020 0.000 2.023 65 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 65 E C 2.532 179.138 176.600 0.010 0.000 1.003 65 E CA 1.262 57.657 56.400 -0.007 0.000 0.809 65 E CB -0.673 29.018 29.700 -0.014 0.000 0.755 65 E HN 0.628 nan 8.360 nan 0.000 0.449 66 A N 1.358 124.184 122.820 0.010 0.000 1.884 66 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 66 A C 2.303 179.923 177.584 0.061 0.000 1.197 66 A CA 1.913 53.967 52.037 0.029 0.000 0.637 66 A CB -0.997 18.019 19.000 0.026 0.000 0.827 66 A HN 0.391 nan 8.150 nan 0.000 0.450 67 L N -1.285 119.973 121.223 0.059 0.000 2.083 67 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 67 L C 3.064 180.053 176.870 0.197 0.000 1.083 67 L CA 1.137 56.058 54.840 0.136 0.000 0.752 67 L CB -0.646 41.383 42.059 -0.050 0.000 0.899 67 L HN 0.493 nan 8.230 nan 0.000 0.433 68 A N -0.248 122.630 122.820 0.097 0.000 1.898 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 68 A C 2.298 179.923 177.584 0.068 0.000 1.183 68 A CA 0.953 53.042 52.037 0.087 0.000 0.622 68 A CB -0.188 18.837 19.000 0.043 0.000 0.824 68 A HN 0.174 nan 8.150 nan 0.000 0.444 69 K N 0.413 120.842 120.400 0.049 0.000 2.147 69 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 69 K C 2.248 178.867 176.600 0.032 0.000 1.049 69 K CA 1.320 57.626 56.287 0.032 0.000 0.936 69 K CB -0.602 31.912 32.500 0.023 0.000 0.722 69 K HN 0.518 nan 8.250 nan 0.000 0.446 70 S N 0.127 115.859 115.700 0.053 0.000 2.402 70 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 70 S C 1.653 176.249 174.600 -0.007 0.000 1.030 70 S CA 2.032 60.253 58.200 0.034 0.000 1.003 70 S CB -0.401 62.846 63.200 0.078 0.000 0.813 70 S HN 0.548 nan 8.310 nan 0.000 0.477 71 G N -0.028 108.779 108.800 0.011 0.000 2.220 71 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.269 71 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.269 71 G C 1.012 175.859 174.900 -0.090 0.000 0.977 71 G CA 1.227 46.316 45.100 -0.019 0.000 0.634 71 G HN 1.146 nan 8.290 nan 0.000 0.539 72 K N -1.093 119.182 120.400 -0.207 0.000 2.362 72 K HA 0.394 4.714 4.320 -0.000 0.000 0.200 72 K C 0.787 177.015 176.600 -0.619 0.000 1.046 72 K CA 1.504 57.499 56.287 -0.486 0.000 0.952 72 K CB -0.281 31.778 32.500 -0.736 0.000 0.753 72 K HN 0.742 nan 8.250 nan 0.000 0.466 73 Y N -0.579 119.717 120.300 -0.008 0.000 2.524 73 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 73 Y C 0.649 176.544 175.900 -0.009 0.000 1.012 73 Y CA -1.520 56.574 58.100 -0.010 0.000 1.068 73 Y CB 2.160 40.612 38.460 -0.013 0.000 1.249 73 Y HN 0.015 nan 8.280 nan 0.000 0.468 74 D N 1.079 121.570 120.400 0.151 0.000 2.333 74 D HA 0.300 4.940 4.640 -0.000 0.000 0.208 74 D C 0.057 176.398 176.300 0.068 0.000 0.984 74 D CA 0.789 54.836 54.000 0.078 0.000 0.873 74 D CB 0.553 41.384 40.800 0.052 0.000 0.935 74 D HN 0.539 nan 8.370 nan 0.000 0.521 75 A N -0.103 122.766 122.820 0.081 0.000 2.590 75 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 75 A C -1.579 176.003 177.584 -0.004 0.000 1.046 75 A CA -0.613 51.444 52.037 0.034 0.000 0.684 75 A CB 1.205 20.215 19.000 0.017 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.227 121.120 119.914 -0.034 0.000 2.487 76 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 76 V C -0.303 175.745 176.094 -0.078 0.000 1.028 76 V CA -0.660 61.585 62.300 -0.092 0.000 0.860 76 V CB 1.645 33.407 31.823 -0.101 0.000 0.991 76 V HN 0.782 nan 8.190 nan 0.000 0.427 77 V N 4.021 123.872 119.914 -0.104 0.000 2.383 77 V HA 0.666 4.786 4.120 -0.000 0.000 0.275 77 V C 0.570 176.586 176.094 -0.131 0.000 1.036 77 V CA -0.370 61.871 62.300 -0.099 0.000 0.889 77 V CB 1.473 33.236 31.823 -0.100 0.000 0.985 77 V HN 0.983 nan 8.190 nan 0.000 0.459 78 A N 6.573 129.320 122.820 -0.123 0.000 2.253 78 A HA 0.774 5.094 4.320 -0.000 0.000 0.316 78 A C -0.916 176.543 177.584 -0.208 0.000 1.327 78 A CA -0.374 51.570 52.037 -0.155 0.000 0.917 78 A CB 0.218 19.146 19.000 -0.120 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.359 123.457 121.223 -0.209 0.000 2.322 79 L HA 0.862 5.202 4.340 -0.000 0.000 0.281 79 L C 0.580 177.340 176.870 -0.183 0.000 1.014 79 L CA 0.148 54.863 54.840 -0.208 0.000 0.815 79 L CB 1.499 43.435 42.059 -0.205 0.000 1.247 79 L HN 0.931 nan 8.230 nan 0.000 0.421 80 G N 1.017 109.713 108.800 -0.174 0.000 2.547 80 G HA2 0.527 4.486 3.960 -0.000 0.000 0.291 80 G HA3 0.527 4.486 3.960 -0.000 0.000 0.291 80 G C -1.580 173.253 174.900 -0.111 0.000 1.471 80 G CA -0.439 44.591 45.100 -0.116 0.000 0.798 80 G HN 0.355 nan 8.290 nan 0.000 0.504 81 T N -0.044 114.469 114.554 -0.068 0.000 2.861 81 T HA 0.602 4.952 4.350 -0.000 0.000 0.287 81 T C -0.796 173.859 174.700 -0.075 0.000 1.003 81 T CA -0.334 61.732 62.100 -0.057 0.000 0.977 81 T CB 1.755 70.610 68.868 -0.022 0.000 0.996 81 T HN 0.639 nan 8.240 nan 0.000 0.448 82 V N 5.263 125.161 119.914 -0.026 0.000 2.357 82 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 82 V C -0.283 175.922 176.094 0.184 0.000 1.015 82 V CA -0.730 61.577 62.300 0.012 0.000 0.827 82 V CB 0.920 32.714 31.823 -0.047 0.000 1.018 82 V HN 0.783 nan 8.190 nan 0.000 0.432 83 I N 3.838 124.475 120.570 0.111 0.000 2.385 83 I HA 0.468 4.638 4.170 -0.000 0.000 0.294 83 I C 0.736 176.930 176.117 0.128 0.000 0.988 83 I CA -0.574 60.786 61.300 0.100 0.000 1.265 83 I CB 1.287 39.289 38.000 0.003 0.000 1.388 83 I HN 0.554 nan 8.210 nan 0.000 0.480 84 R N 4.070 124.480 120.500 -0.150 0.000 2.489 84 R HA 0.325 4.665 4.340 -0.000 0.000 0.287 84 R C 0.166 176.382 176.300 -0.140 0.000 1.053 84 R CA 0.149 55.998 56.100 -0.418 0.000 1.036 84 R CB 0.609 30.336 30.300 -0.956 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.453 110.239 108.800 -0.023 0.000 2.990 85 G HA2 0.318 4.278 3.960 -0.000 0.000 0.208 85 G HA3 0.318 4.278 3.960 -0.000 0.000 0.208 85 G C 0.570 175.467 174.900 -0.004 0.000 1.334 85 G CA -0.286 44.820 45.100 0.010 0.000 1.024 85 G HN 0.673 nan 8.290 nan 0.000 0.574 86 G N -1.164 107.646 108.800 0.016 0.000 2.511 86 G HA2 0.262 4.222 3.960 -0.000 0.000 0.217 86 G HA3 0.262 4.222 3.960 -0.000 0.000 0.217 86 G C 0.975 175.893 174.900 0.030 0.000 1.133 86 G CA 1.730 46.836 45.100 0.011 0.000 0.792 86 G HN 0.962 nan 8.290 nan 0.000 0.539 87 T N -3.791 110.802 114.554 0.065 0.000 2.919 87 T HA 0.632 4.982 4.350 -0.000 0.000 0.282 87 T C 1.004 175.782 174.700 0.130 0.000 1.020 87 T CA 0.082 62.239 62.100 0.095 0.000 0.994 87 T CB 1.931 70.869 68.868 0.117 0.000 1.180 87 T HN 0.203 nan 8.240 nan 0.000 0.566 88 A N -0.590 122.315 122.820 0.140 0.000 2.302 88 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 88 A C 1.792 179.453 177.584 0.130 0.000 1.243 88 A CA 0.178 52.275 52.037 0.100 0.000 0.856 88 A CB -1.435 17.588 19.000 0.038 0.000 0.893 88 A HN 1.043 nan 8.150 nan 0.000 0.491 89 H N -0.698 118.463 119.070 0.152 0.000 2.387 89 H HA -0.235 4.321 4.556 -0.000 0.000 0.299 89 H C 1.728 177.128 175.328 0.119 0.000 1.099 89 H CA 2.197 58.351 56.048 0.176 0.000 1.315 89 H CB -0.227 29.615 29.762 0.134 0.000 1.380 89 H HN 0.620 nan 8.280 nan 0.000 0.513 90 F N 1.915 121.876 119.950 0.017 0.000 2.115 90 F HA -0.253 4.274 4.527 -0.000 0.000 0.300 90 F C 2.423 178.136 175.800 -0.145 0.000 1.092 90 F CA 2.134 60.100 58.000 -0.058 0.000 1.245 90 F CB -0.294 38.690 39.000 -0.027 0.000 0.995 90 F HN 0.150 nan 8.300 nan 0.000 0.481 91 E N -0.490 119.574 120.200 -0.226 0.000 2.051 91 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 91 E C 1.972 178.270 176.600 -0.503 0.000 0.991 91 E CA 2.091 58.215 56.400 -0.460 0.000 0.799 91 E CB -0.509 28.837 29.700 -0.590 0.000 0.748 91 E HN 0.620 nan 8.360 nan 0.000 0.449 92 Y N -1.025 119.163 120.300 -0.187 0.000 2.337 92 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 92 Y C 2.130 177.925 175.900 -0.174 0.000 1.123 92 Y CA 0.448 58.451 58.100 -0.162 0.000 1.201 92 Y CB -0.563 37.803 38.460 -0.157 0.000 1.011 92 Y HN -0.075 nan 8.280 nan 0.000 0.545 93 V N 0.121 119.922 119.914 -0.188 0.000 2.216 93 V HA -0.318 3.802 4.120 -0.000 0.000 0.243 93 V C 2.577 178.634 176.094 -0.061 0.000 1.044 93 V CA 2.019 64.248 62.300 -0.119 0.000 0.995 93 V CB -1.446 30.235 31.823 -0.236 0.000 0.633 93 V HN 0.399 nan 8.190 nan 0.000 0.446 94 A N 0.297 122.959 122.820 -0.263 0.000 1.978 94 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 94 A C 2.291 179.817 177.584 -0.096 0.000 1.170 94 A CA 2.082 53.987 52.037 -0.220 0.000 0.636 94 A CB -1.163 17.533 19.000 -0.508 0.000 0.810 94 A HN 0.583 nan 8.150 nan 0.000 0.448 95 G N -0.565 108.166 108.800 -0.114 0.000 2.454 95 G HA2 0.103 4.063 3.960 -0.000 0.000 0.214 95 G HA3 0.103 4.063 3.960 -0.000 0.000 0.214 95 G C 1.526 176.443 174.900 0.028 0.000 1.217 95 G CA 0.931 46.006 45.100 -0.041 0.000 0.799 95 G HN 0.747 nan 8.290 nan 0.000 0.538 96 G N 0.549 109.410 108.800 0.102 0.000 2.564 96 G HA2 0.151 4.111 3.960 -0.000 0.000 0.216 96 G HA3 0.151 4.111 3.960 -0.000 0.000 0.216 96 G C 1.602 176.525 174.900 0.038 0.000 1.124 96 G CA 1.515 46.688 45.100 0.121 0.000 0.764 96 G HN 0.693 nan 8.290 nan 0.000 0.550 97 A N 0.204 123.064 122.820 0.066 0.000 1.920 97 A HA 0.253 4.573 4.320 -0.000 0.000 0.209 97 A C 2.522 180.192 177.584 0.144 0.000 1.229 97 A CA 1.533 53.611 52.037 0.069 0.000 0.671 97 A CB -0.658 18.397 19.000 0.091 0.000 0.886 97 A HN 0.375 nan 8.150 nan 0.000 0.461 98 S N 0.656 116.449 115.700 0.154 0.000 2.359 98 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 98 S C 1.740 176.303 174.600 -0.061 0.000 1.035 98 S CA 2.102 60.312 58.200 0.016 0.000 1.018 98 S CB -0.654 62.404 63.200 -0.236 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.367 119.040 118.700 -0.044 0.000 2.216 99 N HA 0.084 4.824 4.740 -0.000 0.000 0.183 99 N C 2.047 177.541 175.510 -0.028 0.000 1.017 99 N CA 0.744 53.767 53.050 -0.045 0.000 0.861 99 N CB -0.589 37.880 38.487 -0.031 0.000 0.986 99 N HN 0.496 nan 8.380 nan 0.000 0.428 100 G N 1.760 110.546 108.800 -0.023 0.000 2.514 100 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 100 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 100 G C 1.434 176.321 174.900 -0.020 0.000 1.198 100 G CA 0.644 45.721 45.100 -0.039 0.000 0.780 100 G HN 0.124 nan 8.290 nan 0.000 0.565 101 L N 0.717 121.947 121.223 0.012 0.000 2.012 101 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 101 L C 3.472 180.353 176.870 0.019 0.000 1.073 101 L CA 1.204 56.065 54.840 0.035 0.000 0.748 101 L CB -0.488 41.646 42.059 0.124 0.000 0.891 101 L HN 0.336 nan 8.230 nan 0.000 0.431 102 A N -1.021 121.798 122.820 -0.002 0.000 1.908 102 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 102 A C 2.536 180.107 177.584 -0.022 0.000 1.181 102 A CA 2.145 54.165 52.037 -0.027 0.000 0.627 102 A CB -0.728 18.230 19.000 -0.071 0.000 0.818 102 A HN 0.397 nan 8.150 nan 0.000 0.445 103 S N -0.661 115.026 115.700 -0.022 0.000 2.348 103 S HA -0.143 4.327 4.470 -0.000 0.000 0.221 103 S C 1.943 176.536 174.600 -0.013 0.000 1.033 103 S CA 1.659 59.848 58.200 -0.018 0.000 1.010 103 S CB -0.620 62.568 63.200 -0.020 0.000 0.891 103 S HN 0.320 nan 8.310 nan 0.000 0.442 104 V N 2.466 122.373 119.914 -0.012 0.000 2.250 104 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 104 V C 2.873 178.966 176.094 -0.002 0.000 1.060 104 V CA 2.174 64.470 62.300 -0.008 0.000 1.030 104 V CB -1.494 30.323 31.823 -0.009 0.000 0.643 104 V HN 0.652 nan 8.190 nan 0.000 0.445 105 A N -0.843 121.977 122.820 -0.000 0.000 1.908 105 A HA -0.348 3.972 4.320 -0.000 0.000 0.218 105 A C 2.272 179.856 177.584 -0.000 0.000 1.181 105 A CA 2.365 54.404 52.037 0.003 0.000 0.627 105 A CB -0.628 18.374 19.000 0.005 0.000 0.818 105 A HN 0.673 nan 8.150 nan 0.000 0.445 106 Q N -0.728 119.069 119.800 -0.005 0.000 2.170 106 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 106 Q C 1.032 177.030 176.000 -0.004 0.000 0.976 106 Q CA 1.837 57.636 55.803 -0.007 0.000 0.858 106 Q CB -0.117 28.614 28.738 -0.012 0.000 0.907 106 Q HN 0.627 nan 8.270 nan 0.000 0.433 107 D N -0.122 120.276 120.400 -0.004 0.000 2.162 107 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 107 D C 2.014 178.315 176.300 0.001 0.000 0.964 107 D CA 1.531 55.530 54.000 -0.002 0.000 0.847 107 D CB -0.257 40.541 40.800 -0.003 0.000 0.988 107 D HN 0.342 nan 8.370 nan 0.000 0.480 108 S N -0.472 115.230 115.700 0.004 0.000 2.522 108 S HA 0.156 4.626 4.470 -0.000 0.000 0.227 108 S C 1.924 176.529 174.600 0.009 0.000 0.986 108 S CA 0.967 59.172 58.200 0.009 0.000 0.929 108 S CB -0.096 63.112 63.200 0.014 0.000 0.769 108 S HN 0.325 nan 8.310 nan 0.000 0.529 109 G N 0.554 109.358 108.800 0.006 0.000 2.196 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 109 G C 0.154 175.060 174.900 0.010 0.000 0.975 109 G CA 0.452 45.556 45.100 0.006 0.000 0.648 109 G HN 0.802 nan 8.290 nan 0.000 0.538 110 V N 1.880 121.803 119.914 0.015 0.000 2.583 110 V HA 0.393 4.513 4.120 -0.000 0.000 0.287 110 V C -1.480 174.624 176.094 0.016 0.000 1.051 110 V CA -1.441 60.871 62.300 0.021 0.000 1.010 110 V CB 1.301 33.144 31.823 0.033 0.000 0.988 110 V HN 0.097 nan 8.190 nan 0.000 0.478 111 P HA 0.173 nan 4.420 nan 0.000 0.267 111 P C -0.794 176.512 177.300 0.010 0.000 1.205 111 P CA 0.109 63.217 63.100 0.012 0.000 0.765 111 P CB 0.527 32.234 31.700 0.012 0.000 0.828 112 V N 3.239 123.161 119.914 0.014 0.000 2.448 112 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 112 V C 0.243 176.360 176.094 0.038 0.000 1.025 112 V CA -0.888 61.422 62.300 0.017 0.000 0.859 112 V CB 1.547 33.383 31.823 0.022 0.000 0.988 112 V HN 0.588 nan 8.190 nan 0.000 0.431 113 A N 4.410 127.246 122.820 0.026 0.000 2.274 113 A HA 0.676 4.996 4.320 -0.000 0.000 0.309 113 A C -0.701 176.926 177.584 0.072 0.000 1.226 113 A CA -0.317 51.746 52.037 0.043 0.000 0.853 113 A CB 0.182 19.184 19.000 0.003 0.000 1.146 113 A HN 0.791 nan 8.150 nan 0.000 0.518 114 F N 3.739 123.667 119.950 -0.036 0.000 2.499 114 F HA 0.472 4.999 4.527 -0.000 0.000 0.353 114 F C 1.065 176.845 175.800 -0.034 0.000 1.196 114 F CA -0.376 57.602 58.000 -0.037 0.000 1.244 114 F CB 0.312 39.293 39.000 -0.032 0.000 1.577 114 F HN 0.516 nan 8.300 nan 0.000 0.614 115 G N 4.796 113.408 108.800 -0.314 0.000 4.178 115 G HA2 0.429 4.389 3.960 -0.000 0.000 0.287 115 G HA3 0.429 4.389 3.960 -0.000 0.000 0.287 115 G C -1.033 173.606 174.900 -0.435 0.000 1.293 115 G CA -0.271 44.659 45.100 -0.283 0.000 1.393 115 G HN 0.331 nan 8.290 nan 0.000 0.623 116 V N 1.638 121.063 119.914 -0.815 0.000 2.357 116 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 116 V C 0.397 176.287 176.094 -0.339 0.000 1.018 116 V CA -0.980 60.925 62.300 -0.658 0.000 0.841 116 V CB 1.457 32.724 31.823 -0.927 0.000 0.991 116 V HN 0.273 nan 8.190 nan 0.000 0.437 117 L N 4.748 125.878 121.223 -0.155 0.000 2.416 117 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 117 L C 0.511 177.397 176.870 0.026 0.000 1.161 117 L CA 0.246 55.066 54.840 -0.033 0.000 0.845 117 L CB 1.036 43.087 42.059 -0.013 0.000 1.119 117 L HN 0.832 nan 8.230 nan 0.000 0.464 118 T N -1.461 113.158 114.554 0.108 0.000 3.226 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.378 118 T C -0.026 174.822 174.700 0.247 0.000 1.380 118 T CA -0.831 61.401 62.100 0.220 0.000 1.396 118 T CB 0.596 69.597 68.868 0.221 0.000 1.044 118 T HN 0.674 nan 8.240 nan 0.000 0.586 119 T N -0.888 113.774 114.554 0.181 0.000 2.922 119 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 119 T C 0.561 175.230 174.700 -0.052 0.000 1.005 119 T CA -0.812 61.324 62.100 0.061 0.000 0.982 119 T CB 1.826 70.713 68.868 0.031 0.000 1.158 119 T HN 0.127 nan 8.240 nan 0.000 0.566 120 E N 0.227 120.370 120.200 -0.096 0.000 2.307 120 E HA 0.178 4.528 4.350 -0.000 0.000 0.195 120 E C 0.812 177.342 176.600 -0.116 0.000 0.975 120 E CA 0.356 56.653 56.400 -0.172 0.000 0.878 120 E CB 0.393 30.011 29.700 -0.135 0.000 0.845 120 E HN 0.769 nan 8.360 nan 0.000 0.488 121 S N -0.669 114.993 115.700 -0.064 0.000 2.618 121 S HA 0.382 4.852 4.470 -0.000 0.000 0.277 121 S C 0.768 175.353 174.600 -0.024 0.000 1.138 121 S CA -0.700 57.472 58.200 -0.045 0.000 0.844 121 S CB 1.050 64.227 63.200 -0.038 0.000 1.127 121 S HN -0.150 nan 8.310 nan 0.000 0.474 122 I N 1.183 121.738 120.570 -0.024 0.000 2.286 122 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 122 I C 2.656 178.773 176.117 0.000 0.000 1.115 122 I CA 1.771 63.061 61.300 -0.015 0.000 1.392 122 I CB -0.879 37.097 38.000 -0.040 0.000 1.065 122 I HN 0.954 nan 8.210 nan 0.000 0.418 123 E N 1.214 121.410 120.200 -0.007 0.000 2.065 123 E HA -0.299 4.051 4.350 -0.000 0.000 0.201 123 E C 2.154 178.761 176.600 0.012 0.000 1.016 123 E CA 1.959 58.361 56.400 0.003 0.000 0.818 123 E CB -0.319 29.378 29.700 -0.005 0.000 0.749 123 E HN 0.575 nan 8.360 nan 0.000 0.453 124 Q N -0.417 119.386 119.800 0.006 0.000 2.084 124 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 124 Q C 2.284 178.297 176.000 0.022 0.000 0.978 124 Q CA 1.396 57.206 55.803 0.011 0.000 0.844 124 Q CB -0.274 28.467 28.738 0.004 0.000 0.898 124 Q HN 0.451 nan 8.270 nan 0.000 0.426 125 A N 1.313 124.149 122.820 0.026 0.000 1.883 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 125 A C 2.015 179.628 177.584 0.049 0.000 1.186 125 A CA 1.304 53.363 52.037 0.037 0.000 0.624 125 A CB -0.646 18.380 19.000 0.042 0.000 0.822 125 A HN 0.301 nan 8.150 nan 0.000 0.444 126 I N -0.051 120.555 120.570 0.061 0.000 2.361 126 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 126 I C 2.170 178.316 176.117 0.050 0.000 1.133 126 I CA 1.557 62.903 61.300 0.077 0.000 1.413 126 I CB -1.606 36.447 38.000 0.089 0.000 1.073 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.823 121.045 120.200 0.036 0.000 2.153 127 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 127 E C 1.985 178.598 176.600 0.022 0.000 0.988 127 E CA 0.878 57.293 56.400 0.026 0.000 0.811 127 E CB -0.001 29.711 29.700 0.020 0.000 0.746 127 E HN 0.476 nan 8.360 nan 0.000 0.466 128 R N -0.518 119.995 120.500 0.023 0.000 2.362 128 R HA 0.220 4.560 4.340 -0.000 0.000 0.227 128 R C 0.813 177.119 176.300 0.010 0.000 0.905 128 R CA 0.232 56.342 56.100 0.016 0.000 1.067 128 R CB 0.835 31.145 30.300 0.017 0.000 1.078 128 R HN -0.070 nan 8.270 nan 0.000 0.516 129 A N 0.539 123.369 122.820 0.017 0.000 2.684 129 A HA 0.451 4.771 4.320 -0.000 0.000 0.288 129 A C 0.737 178.324 177.584 0.005 0.000 1.337 129 A CA 0.197 52.240 52.037 0.010 0.000 0.946 129 A CB 0.073 19.088 19.000 0.026 0.000 1.093 129 A HN 0.294 nan 8.150 nan 0.000 0.543 130 G N -0.697 108.105 108.800 0.005 0.000 2.189 130 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.113 130 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.113 130 G C 0.250 175.154 174.900 0.007 0.000 1.038 130 G CA 0.573 45.674 45.100 0.001 0.000 0.704 130 G HN 1.358 nan 8.290 nan 0.000 0.490 131 T N -3.155 111.406 114.554 0.011 0.000 2.442 131 T HA 0.510 4.860 4.350 -0.000 0.000 0.196 131 T C 1.568 176.275 174.700 0.011 0.000 0.744 131 T CA 0.660 62.768 62.100 0.013 0.000 1.320 131 T CB 0.405 69.285 68.868 0.020 0.000 1.899 131 T HN 0.055 nan 8.240 nan 0.000 0.464 132 K N 1.405 121.812 120.400 0.013 0.000 2.052 132 K HA -0.051 4.269 4.320 -0.000 0.000 0.215 132 K C 1.829 178.435 176.600 0.010 0.000 1.053 132 K CA 1.797 58.090 56.287 0.011 0.000 0.934 132 K CB -0.611 31.896 32.500 0.011 0.000 0.717 132 K HN 0.599 nan 8.250 nan 0.000 0.450 133 A N 1.121 123.947 122.820 0.011 0.000 2.797 133 A HA 0.416 4.735 4.320 -0.000 0.000 0.287 133 A C 0.693 178.283 177.584 0.009 0.000 1.369 133 A CA 0.337 52.380 52.037 0.011 0.000 0.968 133 A CB -0.733 18.275 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 0.007 0.000 2.601 134 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 134 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 134 G C -0.208 174.693 174.900 0.002 0.000 1.294 134 G CA 0.046 45.148 45.100 0.004 0.000 0.912 134 G HN 0.817 nan 8.290 nan 0.000 0.574 135 N N 0.455 119.153 118.700 -0.003 0.000 2.617 135 N HA 0.265 5.005 4.740 -0.000 0.000 0.263 135 N C 1.134 176.635 175.510 -0.015 0.000 1.074 135 N CA -0.493 52.552 53.050 -0.009 0.000 0.841 135 N CB 1.136 39.615 38.487 -0.012 0.000 1.221 135 N HN 0.557 nan 8.380 nan 0.000 0.529 136 K N 1.118 121.508 120.400 -0.016 0.000 2.286 136 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 136 K C 1.466 178.041 176.600 -0.042 0.000 1.045 136 K CA 1.142 57.415 56.287 -0.023 0.000 0.935 136 K CB 0.086 32.569 32.500 -0.027 0.000 0.737 136 K HN 0.610 nan 8.250 nan 0.000 0.460 137 G N 1.099 109.871 108.800 -0.047 0.000 2.484 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 137 G HA3 -0.255 3.705 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 1.002 46.066 45.100 -0.060 0.000 0.791 137 G HN 0.359 nan 8.290 nan 0.000 0.550 138 A N 0.466 123.265 122.820 -0.035 0.000 1.972 138 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 138 A C 2.164 179.736 177.584 -0.020 0.000 1.169 138 A CA 2.105 54.127 52.037 -0.027 0.000 0.635 138 A CB -0.424 18.565 19.000 -0.019 0.000 0.810 138 A HN 0.550 nan 8.150 nan 0.000 0.446 139 E N -0.110 120.080 120.200 -0.017 0.000 2.072 139 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 139 E C 2.116 178.711 176.600 -0.008 0.000 0.985 139 E CA 0.929 57.324 56.400 -0.008 0.000 0.801 139 E CB -0.256 29.443 29.700 -0.002 0.000 0.750 139 E HN 0.515 nan 8.360 nan 0.000 0.452 140 A N 1.280 124.089 122.820 -0.019 0.000 1.930 140 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 140 A C 2.396 179.965 177.584 -0.024 0.000 1.175 140 A CA 1.656 53.681 52.037 -0.020 0.000 0.627 140 A CB -0.718 18.253 19.000 -0.047 0.000 0.815 140 A HN 0.417 nan 8.150 nan 0.000 0.443 141 A N -0.623 122.177 122.820 -0.033 0.000 1.908 141 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 141 A C 2.034 179.607 177.584 -0.018 0.000 1.181 141 A CA 1.779 53.797 52.037 -0.032 0.000 0.627 141 A CB -0.508 18.470 19.000 -0.036 0.000 0.818 141 A HN 0.397 nan 8.150 nan 0.000 0.445 142 L N 0.277 121.492 121.223 -0.013 0.000 2.027 142 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 142 L C 3.002 179.871 176.870 -0.002 0.000 1.074 142 L CA 2.563 57.399 54.840 -0.006 0.000 0.745 142 L CB -1.311 40.746 42.059 -0.004 0.000 0.898 142 L HN 0.649 nan 8.230 nan 0.000 0.433 143 T N -3.404 111.150 114.554 0.001 0.000 2.881 143 T HA -0.152 4.198 4.350 -0.000 0.000 0.270 143 T C 1.884 176.587 174.700 0.005 0.000 1.068 143 T CA 1.012 63.116 62.100 0.006 0.000 1.131 143 T CB -0.523 68.354 68.868 0.014 0.000 0.871 143 T HN 0.247 nan 8.240 nan 0.000 0.479 144 A N 2.216 125.036 122.820 0.000 0.000 1.835 144 A HA 0.134 4.454 4.320 -0.000 0.000 0.215 144 A C 2.436 180.021 177.584 0.002 0.000 1.199 144 A CA 1.486 53.523 52.037 -0.001 0.000 0.615 144 A CB -1.027 17.966 19.000 -0.011 0.000 0.838 144 A HN 0.513 nan 8.150 nan 0.000 0.444 145 L N -0.807 120.416 121.223 -0.000 0.000 1.978 145 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 145 L C 2.728 179.600 176.870 0.004 0.000 1.075 145 L CA 2.224 57.065 54.840 0.003 0.000 0.767 145 L CB -0.812 41.247 42.059 0.001 0.000 0.890 145 L HN 0.622 nan 8.230 nan 0.000 0.434 146 E N -0.290 119.912 120.200 0.003 0.000 2.114 146 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 146 E C 2.341 178.943 176.600 0.004 0.000 1.008 146 E CA 1.588 57.990 56.400 0.004 0.000 0.810 146 E CB 0.033 29.735 29.700 0.003 0.000 0.739 146 E HN 0.290 nan 8.360 nan 0.000 0.456 147 M N 0.285 119.888 119.600 0.005 0.000 2.117 147 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 147 M C 2.312 178.616 176.300 0.007 0.000 1.065 147 M CA 1.232 56.536 55.300 0.006 0.000 1.114 147 M CB -0.792 31.813 32.600 0.007 0.000 1.361 147 M HN 0.257 nan 8.290 nan 0.000 0.408 148 I N 0.594 121.169 120.570 0.008 0.000 2.118 148 I HA -0.390 3.779 4.170 -0.000 0.000 0.241 148 I C 2.000 178.121 176.117 0.007 0.000 1.070 148 I CA 1.414 62.720 61.300 0.010 0.000 1.327 148 I CB -0.650 37.357 38.000 0.012 0.000 1.034 148 I HN 0.325 nan 8.210 nan 0.000 0.405 149 N N 0.465 119.168 118.700 0.006 0.000 2.106 149 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 149 N C 1.882 177.394 175.510 0.003 0.000 1.029 149 N CA 1.121 54.174 53.050 0.004 0.000 0.848 149 N CB -0.755 37.734 38.487 0.004 0.000 1.007 149 N HN 0.147 nan 8.380 nan 0.000 0.423 150 V N 1.659 121.575 119.914 0.003 0.000 2.324 150 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 150 V C 2.344 178.440 176.094 0.002 0.000 1.060 150 V CA 1.394 63.696 62.300 0.003 0.000 1.042 150 V CB -0.595 31.229 31.823 0.003 0.000 0.650 150 V HN 0.243 nan 8.190 nan 0.000 0.450 151 L N -0.412 120.813 121.223 0.003 0.000 1.988 151 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 151 L C 2.603 179.474 176.870 0.003 0.000 1.071 151 L CA 2.062 56.904 54.840 0.003 0.000 0.744 151 L CB -0.697 41.364 42.059 0.005 0.000 0.893 151 L HN 0.266 nan 8.230 nan 0.000 0.433 152 K N 0.678 121.080 120.400 0.004 0.000 2.189 152 K HA -0.230 4.090 4.320 -0.000 0.000 0.207 152 K C 1.353 177.954 176.600 0.002 0.000 1.046 152 K CA 1.535 57.823 56.287 0.003 0.000 0.928 152 K CB -0.121 32.381 32.500 0.003 0.000 0.720 152 K HN 0.327 nan 8.250 nan 0.000 0.458 153 A N 1.163 123.984 122.820 0.002 0.000 2.416 153 A HA 0.265 4.585 4.320 -0.000 0.000 0.252 153 A C 0.051 177.635 177.584 0.000 0.000 1.353 153 A CA -0.114 51.924 52.037 0.001 0.000 0.996 153 A CB -0.778 18.222 19.000 0.001 0.000 0.961 153 A HN 0.380 nan 8.150 nan 0.000 0.523 154 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