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_J 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 4.997 123.697 118.700 -0.001 0.000 2.524 2 N HA 0.805 5.545 4.740 -0.001 0.000 0.283 2 N C -1.330 174.180 175.510 -0.001 0.000 1.142 2 N CA -0.670 52.380 53.050 -0.001 0.000 0.984 2 N CB 1.566 40.053 38.487 -0.001 0.000 1.155 2 N HN 0.638 nan 8.380 nan 0.000 0.467 3 I N 0.988 121.558 120.570 -0.001 0.000 2.730 3 I HA 0.352 4.522 4.170 -0.001 0.000 0.298 3 I C -0.712 175.405 176.117 -0.000 0.000 1.089 3 I CA -0.986 60.313 61.300 -0.001 0.000 1.041 3 I CB 2.183 40.182 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.401 125.971 120.570 -0.000 0.000 2.382 4 I HA 0.347 4.517 4.170 -0.001 0.000 0.285 4 I C -0.594 175.523 176.117 0.000 0.000 1.007 4 I CA -0.678 60.622 61.300 -0.000 0.000 1.142 4 I CB 1.053 39.053 38.000 -0.000 0.000 1.289 4 I HN 0.373 nan 8.210 nan 0.000 0.453 5 K N 5.633 126.033 120.400 0.000 0.000 2.307 5 K HA 0.751 5.070 4.320 -0.001 0.000 0.263 5 K C -0.482 176.119 176.600 0.001 0.000 0.973 5 K CA -0.516 55.771 56.287 0.001 0.000 0.846 5 K CB 2.814 35.314 32.500 0.001 0.000 1.100 5 K HN 0.637 nan 8.250 nan 0.000 0.438 6 A N 2.839 125.660 122.820 0.001 0.000 2.256 6 A HA 0.350 4.670 4.320 -0.001 0.000 0.318 6 A C -0.361 177.224 177.584 0.002 0.000 1.103 6 A CA -0.682 51.356 52.037 0.002 0.000 0.860 6 A CB 0.651 19.652 19.000 0.002 0.000 1.182 6 A HN 0.865 nan 8.150 nan 0.000 0.501 7 N N -0.672 118.029 118.700 0.002 0.000 2.404 7 N HA 0.356 5.096 4.740 -0.001 0.000 0.297 7 N C 0.694 176.205 175.510 0.002 0.000 1.163 7 N CA -0.064 52.987 53.050 0.002 0.000 0.864 7 N CB 1.961 40.449 38.487 0.001 0.000 1.247 7 N HN 0.479 nan 8.380 nan 0.000 0.510 8 V N -0.457 119.458 119.914 0.001 0.000 3.235 8 V HA 0.334 4.453 4.120 -0.001 0.000 0.259 8 V C 0.923 177.018 176.094 0.001 0.000 1.133 8 V CA 0.282 62.582 62.300 0.001 0.000 1.128 8 V CB -0.798 31.025 31.823 0.000 0.000 0.757 8 V HN 0.591 nan 8.190 nan 0.000 0.469 9 A N 0.717 123.538 122.820 0.001 0.000 2.454 9 A HA 0.770 5.090 4.320 -0.001 0.000 0.260 9 A C 0.399 177.984 177.584 0.003 0.000 1.106 9 A CA 0.490 52.529 52.037 0.002 0.000 0.780 9 A CB -0.057 18.944 19.000 0.002 0.000 1.044 9 A HN 1.721 nan 8.150 nan 0.000 0.498 10 A N 4.809 127.632 122.820 0.004 0.000 2.893 10 A HA 0.589 4.908 4.320 -0.001 0.000 0.298 10 A C -2.158 175.430 177.584 0.007 0.000 1.227 10 A CA -0.542 51.498 52.037 0.005 0.000 0.845 10 A CB 0.659 19.663 19.000 0.007 0.000 1.430 10 A HN 0.508 nan 8.150 nan 0.000 0.493 11 P HA -0.024 nan 4.420 nan 0.000 0.219 11 P C 0.267 177.572 177.300 0.008 0.000 1.154 11 P CA 1.054 64.157 63.100 0.007 0.000 0.826 11 P CB 0.263 31.965 31.700 0.005 0.000 0.795 12 D N 0.100 120.504 120.400 0.007 0.000 2.332 12 D HA 0.163 4.802 4.640 -0.001 0.000 0.244 12 D C 0.822 177.127 176.300 0.009 0.000 1.136 12 D CA 0.271 54.275 54.000 0.006 0.000 0.884 12 D CB -0.191 40.611 40.800 0.002 0.000 0.906 12 D HN 0.169 nan 8.370 nan 0.000 0.520 13 A N 0.241 123.069 122.820 0.015 0.000 2.279 13 A HA 0.744 5.063 4.320 -0.001 0.000 0.303 13 A C 0.564 178.170 177.584 0.037 0.000 1.108 13 A CA -0.515 51.536 52.037 0.023 0.000 0.830 13 A CB 0.665 19.680 19.000 0.025 0.000 1.106 13 A HN 0.195 nan 8.150 nan 0.000 0.493 14 R N 0.835 121.370 120.500 0.058 0.000 2.409 14 R HA 0.635 4.974 4.340 -0.001 0.000 0.313 14 R C -1.282 175.138 176.300 0.200 0.000 0.953 14 R CA -0.429 55.735 56.100 0.107 0.000 0.849 14 R CB 0.767 31.104 30.300 0.060 0.000 1.171 14 R HN 0.947 nan 8.270 nan 0.000 0.458 15 V N 1.251 121.264 119.914 0.164 0.000 2.628 15 V HA 0.873 4.993 4.120 -0.001 0.000 0.306 15 V C 0.211 176.281 176.094 -0.041 0.000 1.045 15 V CA -0.945 61.403 62.300 0.080 0.000 0.905 15 V CB 1.911 33.742 31.823 0.013 0.000 0.997 15 V HN 1.111 nan 8.190 nan 0.000 0.436 16 A N 5.422 128.083 122.820 -0.266 0.000 2.318 16 A HA 0.872 5.192 4.320 -0.001 0.000 0.324 16 A C -0.742 176.663 177.584 -0.297 0.000 1.170 16 A CA -0.507 51.233 52.037 -0.495 0.000 0.810 16 A CB 0.599 18.967 19.000 -1.052 0.000 1.198 16 A HN 0.760 nan 8.150 nan 0.000 0.484 17 I N 2.361 122.776 120.570 -0.260 0.000 2.354 17 I HA 0.353 4.522 4.170 -0.001 0.000 0.292 17 I C 0.190 176.143 176.117 -0.273 0.000 0.989 17 I CA -0.325 60.833 61.300 -0.237 0.000 1.188 17 I CB 2.205 40.071 38.000 -0.223 0.000 1.342 17 I HN 0.713 nan 8.210 nan 0.000 0.457 18 T N 4.994 119.399 114.554 -0.248 0.000 2.758 18 T HA 0.657 5.007 4.350 -0.001 0.000 0.285 18 T C -0.385 174.150 174.700 -0.275 0.000 0.981 18 T CA -0.577 61.378 62.100 -0.242 0.000 0.965 18 T CB 1.220 69.988 68.868 -0.168 0.000 0.927 18 T HN 0.295 nan 8.240 nan 0.000 0.448 19 I N 2.354 122.696 120.570 -0.379 0.000 2.530 19 I HA 0.577 4.747 4.170 -0.001 0.000 0.297 19 I C 0.340 176.361 176.117 -0.160 0.000 1.011 19 I CA -1.381 59.681 61.300 -0.396 0.000 1.107 19 I CB 1.978 39.478 38.000 -0.834 0.000 1.285 19 I HN 0.870 nan 8.210 nan 0.000 0.436 20 A N 6.069 128.871 122.820 -0.029 0.000 2.328 20 A HA 0.329 4.648 4.320 -0.001 0.000 0.284 20 A C 1.180 178.947 177.584 0.306 0.000 1.160 20 A CA -0.544 51.578 52.037 0.141 0.000 0.818 20 A CB 0.356 19.425 19.000 0.115 0.000 1.087 20 A HN 0.924 nan 8.150 nan 0.000 0.504 21 R N 2.493 123.250 120.500 0.429 0.000 2.153 21 R HA 0.008 4.348 4.340 -0.001 0.000 0.218 21 R C 0.128 176.652 176.300 0.374 0.000 1.072 21 R CA 0.220 56.597 56.100 0.460 0.000 0.990 21 R CB -0.195 30.282 30.300 0.294 0.000 0.889 21 R HN 0.464 nan 8.270 nan 0.000 0.452 22 F N 3.855 123.898 119.950 0.154 0.000 2.602 22 F HA 0.029 4.555 4.527 -0.001 0.000 0.385 22 F C 0.117 175.994 175.800 0.129 0.000 1.063 22 F CA 0.116 58.189 58.000 0.121 0.000 1.233 22 F CB -0.127 38.940 39.000 0.110 0.000 1.067 22 F HN 0.301 nan 8.300 nan 0.000 0.564 23 N N 2.536 121.583 118.700 0.577 0.000 2.882 23 N HA -0.276 4.463 4.740 -0.001 0.000 0.249 23 N C 1.386 177.054 175.510 0.263 0.000 1.079 23 N CA 1.202 54.407 53.050 0.257 0.000 0.800 23 N CB -1.340 37.154 38.487 0.012 0.000 1.124 23 N HN 0.853 nan 8.380 nan 0.000 0.557 24 Q N -0.786 119.194 119.800 0.301 0.000 2.234 24 Q HA -0.142 4.198 4.340 -0.001 0.000 0.206 24 Q C 1.786 177.930 176.000 0.239 0.000 0.980 24 Q CA 1.450 57.422 55.803 0.281 0.000 0.869 24 Q CB -0.517 28.382 28.738 0.267 0.000 0.912 24 Q HN 0.466 nan 8.270 nan 0.000 0.436 25 F N 0.913 120.930 119.950 0.111 0.000 2.184 25 F HA -0.206 4.320 4.527 -0.001 0.000 0.301 25 F C 1.549 177.389 175.800 0.066 0.000 1.076 25 F CA 1.617 59.663 58.000 0.078 0.000 1.295 25 F CB 0.062 39.102 39.000 0.067 0.000 1.026 25 F HN 0.112 nan 8.300 nan 0.000 0.494 26 I N -0.697 120.043 120.570 0.284 0.000 2.729 26 I HA -0.161 4.009 4.170 -0.001 0.000 0.256 26 I C 1.831 177.990 176.117 0.070 0.000 1.115 26 I CA 0.348 61.747 61.300 0.164 0.000 1.446 26 I CB -0.431 37.675 38.000 0.177 0.000 1.176 26 I HN -0.051 nan 8.210 nan 0.000 0.446 27 N N 1.144 119.902 118.700 0.097 0.000 2.272 27 N HA -0.195 4.544 4.740 -0.001 0.000 0.185 27 N C 1.232 176.776 175.510 0.056 0.000 1.014 27 N CA 1.230 54.316 53.050 0.060 0.000 0.870 27 N CB -0.413 38.131 38.487 0.096 0.000 0.975 27 N HN 0.335 nan 8.380 nan 0.000 0.433 28 D N 0.063 120.515 120.400 0.088 0.000 2.084 28 D HA -0.096 4.544 4.640 -0.001 0.000 0.194 28 D C 1.877 178.180 176.300 0.005 0.000 0.990 28 D CA 0.887 54.935 54.000 0.079 0.000 0.826 28 D CB -0.375 40.446 40.800 0.034 0.000 0.971 28 D HN 0.095 nan 8.370 nan 0.000 0.453 29 S N -0.296 115.382 115.700 -0.038 0.000 2.382 29 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 29 S C 1.915 176.496 174.600 -0.032 0.000 1.027 29 S CA 0.321 58.495 58.200 -0.043 0.000 0.991 29 S CB -0.236 62.930 63.200 -0.057 0.000 0.823 29 S HN 0.039 nan 8.310 nan 0.000 0.469 30 L N 1.312 122.517 121.223 -0.030 0.000 2.043 30 L HA -0.058 4.281 4.340 -0.001 0.000 0.212 30 L C 2.202 179.034 176.870 -0.064 0.000 1.075 30 L CA 1.492 56.304 54.840 -0.047 0.000 0.752 30 L CB -1.038 40.988 42.059 -0.056 0.000 0.891 30 L HN 0.370 nan 8.230 nan 0.000 0.432 31 L N -0.473 120.709 121.223 -0.068 0.000 1.948 31 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 31 L C 2.184 179.024 176.870 -0.050 0.000 1.074 31 L CA 1.890 56.679 54.840 -0.085 0.000 0.753 31 L CB -1.259 40.749 42.059 -0.084 0.000 0.888 31 L HN 0.294 nan 8.230 nan 0.000 0.432 32 D N -0.148 120.237 120.400 -0.025 0.000 2.242 32 D HA -0.247 4.392 4.640 -0.001 0.000 0.190 32 D C 2.041 178.326 176.300 -0.024 0.000 1.012 32 D CA 1.687 55.676 54.000 -0.017 0.000 0.875 32 D CB -0.839 39.952 40.800 -0.015 0.000 0.922 32 D HN 0.570 nan 8.370 nan 0.000 0.448 33 G N 0.604 109.386 108.800 -0.029 0.000 2.459 33 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 33 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 33 G C 1.750 176.631 174.900 -0.031 0.000 1.183 33 G CA 1.928 47.012 45.100 -0.027 0.000 0.776 33 G HN 0.467 nan 8.290 nan 0.000 0.552 34 A N 0.177 122.971 122.820 -0.044 0.000 1.851 34 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 34 A C 2.660 180.219 177.584 -0.042 0.000 1.195 34 A CA 2.528 54.535 52.037 -0.050 0.000 0.622 34 A CB -0.941 18.014 19.000 -0.075 0.000 0.831 34 A HN 0.410 nan 8.150 nan 0.000 0.444 35 V N 0.747 120.635 119.914 -0.043 0.000 2.231 35 V HA -0.361 3.758 4.120 -0.001 0.000 0.248 35 V C 2.335 178.417 176.094 -0.019 0.000 1.054 35 V CA 2.763 65.044 62.300 -0.030 0.000 1.015 35 V CB -1.280 30.529 31.823 -0.022 0.000 0.638 35 V HN 0.785 nan 8.190 nan 0.000 0.444 36 D N 0.384 120.774 120.400 -0.016 0.000 2.127 36 D HA -0.233 4.406 4.640 -0.001 0.000 0.190 36 D C 2.075 178.369 176.300 -0.011 0.000 1.000 36 D CA 1.992 55.986 54.000 -0.011 0.000 0.839 36 D CB -0.311 40.483 40.800 -0.011 0.000 0.955 36 D HN 0.405 nan 8.370 nan 0.000 0.446 37 A N 0.398 123.209 122.820 -0.015 0.000 1.870 37 A HA -0.251 4.069 4.320 -0.001 0.000 0.219 37 A C 2.471 180.049 177.584 -0.011 0.000 1.224 37 A CA 2.109 54.138 52.037 -0.013 0.000 0.650 37 A CB -1.362 17.627 19.000 -0.017 0.000 0.836 37 A HN 0.439 nan 8.150 nan 0.000 0.454 38 L N -0.737 120.478 121.223 -0.015 0.000 1.976 38 L HA -0.303 4.037 4.340 -0.001 0.000 0.223 38 L C 3.143 180.010 176.870 -0.005 0.000 1.081 38 L CA 2.626 57.460 54.840 -0.011 0.000 0.784 38 L CB -1.228 40.822 42.059 -0.016 0.000 0.896 38 L HN 0.785 nan 8.230 nan 0.000 0.438 39 T N -1.992 112.559 114.554 -0.004 0.000 2.612 39 T HA -0.281 4.069 4.350 -0.001 0.000 0.259 39 T C 1.945 176.644 174.700 -0.001 0.000 1.065 39 T CA 1.302 63.401 62.100 -0.001 0.000 1.167 39 T CB -0.519 68.350 68.868 0.000 0.000 0.863 39 T HN 0.270 nan 8.240 nan 0.000 0.407 40 R N 0.391 120.889 120.500 -0.002 0.000 2.091 40 R HA -0.067 4.273 4.340 -0.001 0.000 0.238 40 R C 2.300 178.599 176.300 -0.001 0.000 1.136 40 R CA 1.724 57.823 56.100 -0.001 0.000 0.959 40 R CB -0.282 30.016 30.300 -0.002 0.000 0.856 40 R HN 0.458 nan 8.270 nan 0.000 0.437 41 I N -0.576 119.993 120.570 -0.002 0.000 2.512 41 I HA 0.052 4.222 4.170 -0.001 0.000 0.247 41 I C 2.263 178.379 176.117 -0.001 0.000 1.094 41 I CA 1.333 62.632 61.300 -0.002 0.000 1.427 41 I CB -1.214 36.784 38.000 -0.003 0.000 1.149 41 I HN 0.367 nan 8.210 nan 0.000 0.438 42 G N -0.425 108.374 108.800 -0.001 0.000 2.920 42 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.208 42 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.208 42 G C 0.828 175.729 174.900 0.002 0.000 1.159 42 G CA 0.129 45.229 45.100 0.000 0.000 0.784 42 G HN 0.365 nan 8.290 nan 0.000 0.535 43 Q N -1.524 118.277 119.800 0.002 0.000 2.460 43 Q HA -0.165 4.175 4.340 -0.001 0.000 0.248 43 Q C 0.393 176.396 176.000 0.005 0.000 0.847 43 Q CA 0.385 56.190 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 0.275 nan 8.270 nan 0.000 0.602 44 V N 1.305 121.222 119.914 0.005 0.000 2.572 44 V HA 0.090 4.209 4.120 -0.001 0.000 0.291 44 V C 0.883 176.983 176.094 0.010 0.000 1.039 44 V CA -0.106 62.199 62.300 0.009 0.000 1.055 44 V CB 1.201 33.030 31.823 0.009 0.000 0.969 44 V HN 0.032 nan 8.190 nan 0.000 0.482 45 K N 4.631 125.038 120.400 0.012 0.000 2.339 45 K HA 0.071 4.390 4.320 -0.001 0.000 0.286 45 K C 1.002 177.612 176.600 0.017 0.000 1.050 45 K CA -0.135 56.160 56.287 0.012 0.000 0.956 45 K CB 0.715 33.222 32.500 0.011 0.000 0.990 45 K HN 0.845 nan 8.250 nan 0.000 0.475 46 D N 1.906 122.315 120.400 0.015 0.000 2.358 46 D HA -0.124 4.515 4.640 -0.001 0.000 0.241 46 D C 0.046 176.360 176.300 0.024 0.000 1.094 46 D CA 0.261 54.272 54.000 0.017 0.000 0.907 46 D CB 0.003 40.812 40.800 0.014 0.000 0.893 46 D HN 0.574 nan 8.370 nan 0.000 0.528 47 D N -1.150 119.266 120.400 0.025 0.000 2.369 47 D HA -0.002 4.637 4.640 -0.001 0.000 0.211 47 D C 1.015 177.340 176.300 0.042 0.000 1.077 47 D CA -0.345 53.674 54.000 0.031 0.000 0.842 47 D CB -0.032 40.782 40.800 0.024 0.000 0.947 47 D HN -0.123 nan 8.370 nan 0.000 0.509 48 N N 0.334 119.060 118.700 0.044 0.000 2.299 48 N HA 0.161 4.901 4.740 -0.001 0.000 0.187 48 N C -0.076 175.491 175.510 0.095 0.000 1.099 48 N CA 0.071 53.159 53.050 0.064 0.000 0.867 48 N CB 1.087 39.601 38.487 0.046 0.000 0.974 48 N HN 0.339 nan 8.380 nan 0.000 0.477 49 I N 1.461 122.069 120.570 0.063 0.000 2.325 49 I HA 0.086 4.255 4.170 -0.001 0.000 0.291 49 I C 0.385 176.529 176.117 0.045 0.000 1.019 49 I CA -0.237 61.088 61.300 0.041 0.000 1.302 49 I CB 1.221 39.227 38.000 0.011 0.000 1.401 49 I HN -0.107 nan 8.210 nan 0.000 0.485 50 T N 4.301 118.869 114.554 0.024 0.000 2.841 50 T HA 0.658 5.007 4.350 -0.001 0.000 0.283 50 T C -0.801 173.842 174.700 -0.095 0.000 1.000 50 T CA -0.639 61.466 62.100 0.008 0.000 0.977 50 T CB 1.776 70.707 68.868 0.105 0.000 0.979 50 T HN 0.187 nan 8.240 nan 0.000 0.446 51 V N 4.175 124.049 119.914 -0.067 0.000 2.409 51 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 51 V C -0.485 175.535 176.094 -0.124 0.000 1.020 51 V CA -0.701 61.513 62.300 -0.144 0.000 0.848 51 V CB 1.782 33.531 31.823 -0.124 0.000 0.990 51 V HN 0.907 nan 8.190 nan 0.000 0.430 52 V N 4.356 124.146 119.914 -0.206 0.000 2.350 52 V HA 0.373 4.492 4.120 -0.001 0.000 0.285 52 V C -0.864 175.144 176.094 -0.143 0.000 1.014 52 V CA -0.797 61.442 62.300 -0.101 0.000 0.831 52 V CB 1.300 33.075 31.823 -0.079 0.000 1.000 52 V HN 0.897 nan 8.190 nan 0.000 0.433 53 W N 5.178 126.471 121.300 -0.012 0.000 2.437 53 W HA 0.528 5.188 4.660 -0.001 0.000 0.312 53 W C 0.320 176.844 176.519 0.008 0.000 1.242 53 W CA -0.460 56.886 57.345 0.001 0.000 1.340 53 W CB 1.010 30.475 29.460 0.008 0.000 1.327 53 W HN 0.531 nan 8.180 nan 0.000 0.476 54 V N 3.192 123.215 119.914 0.182 0.000 2.834 54 V HA 0.510 4.629 4.120 -0.001 0.000 0.313 54 V C -1.455 174.755 176.094 0.193 0.000 1.060 54 V CA -2.264 60.126 62.300 0.150 0.000 0.989 54 V CB 1.526 33.397 31.823 0.080 0.000 1.041 54 V HN 0.293 nan 8.190 nan 0.000 0.459 55 P HA 0.063 nan 4.420 nan 0.000 0.210 55 P C 0.740 178.176 177.300 0.227 0.000 1.191 55 P CA 1.595 64.797 63.100 0.169 0.000 0.917 55 P CB -0.034 31.738 31.700 0.119 0.000 0.778 56 G N -1.833 107.105 108.800 0.229 0.000 2.491 56 G HA2 0.441 4.400 3.960 -0.001 0.000 0.327 56 G HA3 0.441 4.400 3.960 -0.001 0.000 0.327 56 G C 0.980 176.008 174.900 0.212 0.000 1.189 56 G CA 0.127 45.404 45.100 0.294 0.000 0.956 56 G HN 0.205 nan 8.290 nan 0.000 0.491 57 A N -0.363 122.565 122.820 0.180 0.000 2.067 57 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 57 A C 1.883 179.535 177.584 0.113 0.000 1.158 57 A CA 1.357 53.448 52.037 0.090 0.000 0.661 57 A CB -0.600 18.417 19.000 0.027 0.000 0.801 57 A HN 0.754 nan 8.150 nan 0.000 0.452 58 Y N 1.477 121.801 120.300 0.040 0.000 2.333 58 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 58 Y C 1.949 177.868 175.900 0.032 0.000 1.144 58 Y CA 1.838 59.956 58.100 0.030 0.000 1.228 58 Y CB 0.126 38.616 38.460 0.049 0.000 0.985 58 Y HN 0.439 nan 8.280 nan 0.000 0.542 59 E N -0.106 120.118 120.200 0.040 0.000 2.299 59 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 59 E C 2.343 178.905 176.600 -0.064 0.000 0.998 59 E CA 0.474 56.854 56.400 -0.032 0.000 0.851 59 E CB -0.567 29.168 29.700 0.058 0.000 0.795 59 E HN 0.510 nan 8.360 nan 0.000 0.492 60 L N 1.067 122.261 121.223 -0.048 0.000 2.054 60 L HA -0.226 4.113 4.340 -0.001 0.000 0.220 60 L C -0.442 176.384 176.870 -0.073 0.000 1.081 60 L CA 2.012 56.815 54.840 -0.061 0.000 0.780 60 L CB -1.987 40.032 42.059 -0.066 0.000 0.893 60 L HN 0.144 nan 8.230 nan 0.000 0.438 61 P HA -0.228 nan 4.420 nan 0.000 0.208 61 P C 1.998 179.254 177.300 -0.074 0.000 1.189 61 P CA 1.280 64.330 63.100 -0.082 0.000 0.931 61 P CB -0.053 31.574 31.700 -0.120 0.000 0.783 62 L N -1.069 120.100 121.223 -0.090 0.000 2.054 62 L HA -0.343 3.996 4.340 -0.001 0.000 0.220 62 L C 2.221 179.069 176.870 -0.037 0.000 1.081 62 L CA 2.473 57.278 54.840 -0.058 0.000 0.780 62 L CB -1.128 40.898 42.059 -0.056 0.000 0.893 62 L HN -0.014 nan 8.230 nan 0.000 0.438 63 A N -0.657 122.140 122.820 -0.039 0.000 1.865 63 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 63 A C 2.318 179.876 177.584 -0.044 0.000 1.191 63 A CA 2.680 54.698 52.037 -0.032 0.000 0.623 63 A CB -1.096 17.883 19.000 -0.035 0.000 0.826 63 A HN 0.626 nan 8.150 nan 0.000 0.444 64 T N -1.874 112.647 114.554 -0.056 0.000 2.867 64 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 64 T C 1.734 176.417 174.700 -0.030 0.000 1.057 64 T CA 1.642 63.706 62.100 -0.060 0.000 1.136 64 T CB -0.342 68.487 68.868 -0.064 0.000 0.874 64 T HN 0.629 nan 8.240 nan 0.000 0.466 65 E N 1.366 121.552 120.200 -0.023 0.000 2.023 65 E HA -0.162 4.188 4.350 -0.001 0.000 0.196 65 E C 2.533 179.138 176.600 0.008 0.000 1.003 65 E CA 1.317 57.711 56.400 -0.009 0.000 0.809 65 E CB -0.676 29.015 29.700 -0.016 0.000 0.755 65 E HN 0.630 nan 8.360 nan 0.000 0.449 66 A N 1.377 124.201 122.820 0.008 0.000 1.896 66 A HA -0.247 4.073 4.320 -0.001 0.000 0.220 66 A C 2.312 179.931 177.584 0.058 0.000 1.206 66 A CA 1.993 54.046 52.037 0.027 0.000 0.647 66 A CB -1.042 17.972 19.000 0.024 0.000 0.828 66 A HN 0.396 nan 8.150 nan 0.000 0.455 67 L N -1.300 119.956 121.223 0.054 0.000 2.083 67 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 67 L C 3.089 180.073 176.870 0.191 0.000 1.083 67 L CA 1.181 56.097 54.840 0.127 0.000 0.752 67 L CB -0.657 41.364 42.059 -0.062 0.000 0.899 67 L HN 0.501 nan 8.230 nan 0.000 0.433 68 A N -0.228 122.647 122.820 0.092 0.000 1.872 68 A HA -0.127 4.193 4.320 -0.001 0.000 0.214 68 A C 2.296 179.920 177.584 0.067 0.000 1.187 68 A CA 1.019 53.106 52.037 0.084 0.000 0.614 68 A CB -0.218 18.807 19.000 0.041 0.000 0.826 68 A HN 0.183 nan 8.150 nan 0.000 0.442 69 K N 0.422 120.851 120.400 0.048 0.000 2.152 69 K HA -0.131 4.189 4.320 -0.001 0.000 0.206 69 K C 2.245 178.865 176.600 0.034 0.000 1.048 69 K CA 1.364 57.671 56.287 0.033 0.000 0.933 69 K CB -0.642 31.873 32.500 0.024 0.000 0.721 69 K HN 0.523 nan 8.250 nan 0.000 0.447 70 S N 0.083 115.816 115.700 0.055 0.000 2.419 70 S HA -0.148 4.321 4.470 -0.001 0.000 0.235 70 S C 1.662 176.261 174.600 -0.002 0.000 1.019 70 S CA 1.960 60.183 58.200 0.038 0.000 0.982 70 S CB -0.407 62.844 63.200 0.084 0.000 0.789 70 S HN 0.546 nan 8.310 nan 0.000 0.490 71 G N 0.094 108.904 108.800 0.017 0.000 2.228 71 G HA2 -0.409 3.551 3.960 -0.001 0.000 0.270 71 G HA3 -0.409 3.551 3.960 -0.001 0.000 0.270 71 G C 1.049 175.899 174.900 -0.084 0.000 0.976 71 G CA 1.249 46.340 45.100 -0.014 0.000 0.636 71 G HN 1.152 nan 8.290 nan 0.000 0.542 72 K N -1.070 119.212 120.400 -0.197 0.000 2.283 72 K HA 0.347 4.667 4.320 -0.001 0.000 0.202 72 K C 0.814 177.052 176.600 -0.603 0.000 1.048 72 K CA 1.562 57.569 56.287 -0.466 0.000 0.948 72 K CB -0.327 31.753 32.500 -0.700 0.000 0.742 72 K HN 0.749 nan 8.250 nan 0.000 0.458 73 Y N -0.619 119.677 120.300 -0.008 0.000 2.509 73 Y HA 0.335 4.884 4.550 -0.001 0.000 0.341 73 Y C 0.685 176.580 175.900 -0.009 0.000 1.038 73 Y CA -1.490 56.604 58.100 -0.010 0.000 1.089 73 Y CB 2.179 40.631 38.460 -0.013 0.000 1.241 73 Y HN 0.017 nan 8.280 nan 0.000 0.468 74 D N 1.079 121.570 120.400 0.153 0.000 2.333 74 D HA 0.303 4.943 4.640 -0.001 0.000 0.208 74 D C 0.037 176.377 176.300 0.067 0.000 0.984 74 D CA 0.755 54.802 54.000 0.078 0.000 0.873 74 D CB 0.583 41.414 40.800 0.052 0.000 0.935 74 D HN 0.537 nan 8.370 nan 0.000 0.521 75 A N -0.027 122.840 122.820 0.079 0.000 2.590 75 A HA 0.463 4.783 4.320 -0.001 0.000 0.294 75 A C -1.535 176.046 177.584 -0.006 0.000 1.046 75 A CA -0.601 51.455 52.037 0.032 0.000 0.684 75 A CB 1.266 20.276 19.000 0.016 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.279 121.171 119.914 -0.036 0.000 2.448 76 V HA 0.537 4.657 4.120 -0.001 0.000 0.295 76 V C -0.298 175.748 176.094 -0.080 0.000 1.025 76 V CA -0.653 61.590 62.300 -0.094 0.000 0.859 76 V CB 1.636 33.396 31.823 -0.106 0.000 0.988 76 V HN 0.762 nan 8.190 nan 0.000 0.431 77 V N 4.084 123.934 119.914 -0.106 0.000 2.383 77 V HA 0.661 4.780 4.120 -0.001 0.000 0.275 77 V C 0.563 176.576 176.094 -0.135 0.000 1.036 77 V CA -0.377 61.862 62.300 -0.101 0.000 0.889 77 V CB 1.462 33.225 31.823 -0.101 0.000 0.985 77 V HN 0.981 nan 8.190 nan 0.000 0.459 78 A N 6.608 129.350 122.820 -0.130 0.000 2.253 78 A HA 0.776 5.095 4.320 -0.001 0.000 0.316 78 A C -0.914 176.541 177.584 -0.215 0.000 1.327 78 A CA -0.369 51.570 52.037 -0.164 0.000 0.917 78 A CB 0.225 19.144 19.000 -0.134 0.000 1.162 78 A HN 0.608 nan 8.150 nan 0.000 0.535 79 L N 2.327 123.422 121.223 -0.214 0.000 2.322 79 L HA 0.874 5.213 4.340 -0.001 0.000 0.281 79 L C 0.583 177.340 176.870 -0.189 0.000 1.014 79 L CA 0.178 54.891 54.840 -0.212 0.000 0.815 79 L CB 1.529 43.464 42.059 -0.207 0.000 1.247 79 L HN 0.946 nan 8.230 nan 0.000 0.421 80 G N 1.011 109.704 108.800 -0.178 0.000 2.466 80 G HA2 0.528 4.487 3.960 -0.001 0.000 0.291 80 G HA3 0.528 4.487 3.960 -0.001 0.000 0.291 80 G C -1.590 173.242 174.900 -0.112 0.000 1.460 80 G CA -0.444 44.584 45.100 -0.120 0.000 0.791 80 G HN 0.372 nan 8.290 nan 0.000 0.505 81 T N -0.164 114.349 114.554 -0.070 0.000 2.861 81 T HA 0.617 4.966 4.350 -0.001 0.000 0.287 81 T C -0.844 173.812 174.700 -0.073 0.000 1.003 81 T CA -0.352 61.715 62.100 -0.056 0.000 0.977 81 T CB 1.809 70.664 68.868 -0.021 0.000 0.996 81 T HN 0.689 nan 8.240 nan 0.000 0.448 82 V N 4.941 124.839 119.914 -0.026 0.000 2.398 82 V HA 0.461 4.580 4.120 -0.001 0.000 0.282 82 V C -0.355 175.849 176.094 0.183 0.000 1.014 82 V CA -0.732 61.573 62.300 0.008 0.000 0.838 82 V CB 1.009 32.797 31.823 -0.058 0.000 1.018 82 V HN 0.782 nan 8.190 nan 0.000 0.432 83 I N 3.888 124.528 120.570 0.117 0.000 2.353 83 I HA 0.470 4.639 4.170 -0.001 0.000 0.293 83 I C 0.738 176.938 176.117 0.138 0.000 0.992 83 I CA -0.570 60.796 61.300 0.110 0.000 1.268 83 I CB 1.297 39.302 38.000 0.009 0.000 1.387 83 I HN 0.567 nan 8.210 nan 0.000 0.478 84 R N 4.160 124.584 120.500 -0.126 0.000 2.522 84 R HA 0.296 4.636 4.340 -0.001 0.000 0.284 84 R C 0.204 176.429 176.300 -0.125 0.000 1.032 84 R CA 0.173 56.038 56.100 -0.392 0.000 1.049 84 R CB 0.589 30.327 30.300 -0.936 0.000 0.956 84 R HN 0.879 nan 8.270 nan 0.000 0.422 85 G N 1.451 110.245 108.800 -0.010 0.000 2.828 85 G HA2 0.315 4.274 3.960 -0.001 0.000 0.244 85 G HA3 0.315 4.274 3.960 -0.001 0.000 0.244 85 G C 0.602 175.501 174.900 -0.001 0.000 1.365 85 G CA -0.304 44.806 45.100 0.017 0.000 1.041 85 G HN 0.683 nan 8.290 nan 0.000 0.560 86 G N -1.194 107.617 108.800 0.018 0.000 2.484 86 G HA2 0.249 4.209 3.960 -0.001 0.000 0.218 86 G HA3 0.249 4.209 3.960 -0.001 0.000 0.218 86 G C 0.982 175.901 174.900 0.031 0.000 1.130 86 G CA 1.710 46.818 45.100 0.012 0.000 0.784 86 G HN 0.958 nan 8.290 nan 0.000 0.543 87 T N -3.791 110.803 114.554 0.067 0.000 2.919 87 T HA 0.630 4.979 4.350 -0.001 0.000 0.282 87 T C 1.043 175.823 174.700 0.133 0.000 1.020 87 T CA 0.082 62.240 62.100 0.097 0.000 0.994 87 T CB 1.925 70.863 68.868 0.117 0.000 1.180 87 T HN 0.200 nan 8.240 nan 0.000 0.566 88 A N -0.578 122.329 122.820 0.145 0.000 2.276 88 A HA 0.104 4.424 4.320 -0.001 0.000 0.212 88 A C 1.801 179.474 177.584 0.148 0.000 1.230 88 A CA 0.211 52.315 52.037 0.111 0.000 0.844 88 A CB -1.442 17.592 19.000 0.056 0.000 0.860 88 A HN 1.042 nan 8.150 nan 0.000 0.486 89 H N -0.744 118.423 119.070 0.161 0.000 2.352 89 H HA -0.229 4.327 4.556 -0.001 0.000 0.299 89 H C 1.738 177.142 175.328 0.127 0.000 1.097 89 H CA 2.156 58.314 56.048 0.182 0.000 1.311 89 H CB -0.234 29.610 29.762 0.136 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.939 121.900 119.950 0.018 0.000 2.115 90 F HA -0.262 4.264 4.527 -0.001 0.000 0.300 90 F C 2.409 178.121 175.800 -0.147 0.000 1.092 90 F CA 2.172 60.136 58.000 -0.061 0.000 1.245 90 F CB -0.275 38.708 39.000 -0.028 0.000 0.995 90 F HN 0.160 nan 8.300 nan 0.000 0.481 91 E N -0.652 119.423 120.200 -0.209 0.000 2.077 91 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 91 E C 1.918 178.215 176.600 -0.506 0.000 0.989 91 E CA 1.918 58.050 56.400 -0.447 0.000 0.800 91 E CB -0.450 28.902 29.700 -0.580 0.000 0.746 91 E HN 0.625 nan 8.360 nan 0.000 0.452 92 Y N -1.157 119.034 120.300 -0.182 0.000 2.365 92 Y HA -0.014 4.535 4.550 -0.001 0.000 0.293 92 Y C 2.082 177.881 175.900 -0.169 0.000 1.119 92 Y CA 0.374 58.381 58.100 -0.156 0.000 1.203 92 Y CB -0.448 37.924 38.460 -0.146 0.000 1.026 92 Y HN -0.078 nan 8.280 nan 0.000 0.549 93 V N 0.100 119.902 119.914 -0.187 0.000 2.223 93 V HA -0.307 3.812 4.120 -0.001 0.000 0.244 93 V C 2.576 178.634 176.094 -0.061 0.000 1.045 93 V CA 1.979 64.211 62.300 -0.112 0.000 1.000 93 V CB -1.425 30.255 31.823 -0.238 0.000 0.635 93 V HN 0.395 nan 8.190 nan 0.000 0.445 94 A N 0.359 123.020 122.820 -0.265 0.000 1.978 94 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 94 A C 2.306 179.828 177.584 -0.104 0.000 1.170 94 A CA 2.128 54.028 52.037 -0.230 0.000 0.636 94 A CB -1.195 17.486 19.000 -0.532 0.000 0.810 94 A HN 0.579 nan 8.150 nan 0.000 0.448 95 G N -0.606 108.123 108.800 -0.119 0.000 2.454 95 G HA2 0.092 4.052 3.960 -0.001 0.000 0.214 95 G HA3 0.092 4.052 3.960 -0.001 0.000 0.214 95 G C 1.532 176.449 174.900 0.028 0.000 1.217 95 G CA 0.973 46.048 45.100 -0.042 0.000 0.799 95 G HN 0.750 nan 8.290 nan 0.000 0.538 96 G N 0.559 109.420 108.800 0.101 0.000 2.527 96 G HA2 0.150 4.109 3.960 -0.001 0.000 0.219 96 G HA3 0.150 4.109 3.960 -0.001 0.000 0.219 96 G C 1.649 176.570 174.900 0.034 0.000 1.117 96 G CA 1.512 46.684 45.100 0.120 0.000 0.759 96 G HN 0.688 nan 8.290 nan 0.000 0.556 97 A N 0.246 123.102 122.820 0.061 0.000 1.901 97 A HA 0.239 4.559 4.320 -0.001 0.000 0.210 97 A C 2.532 180.201 177.584 0.143 0.000 1.208 97 A CA 1.574 53.648 52.037 0.062 0.000 0.644 97 A CB -0.684 18.363 19.000 0.079 0.000 0.863 97 A HN 0.370 nan 8.150 nan 0.000 0.454 98 S N 0.645 116.442 115.700 0.161 0.000 2.359 98 S HA -0.240 4.229 4.470 -0.001 0.000 0.224 98 S C 1.756 176.331 174.600 -0.043 0.000 1.035 98 S CA 2.129 60.354 58.200 0.042 0.000 1.018 98 S CB -0.654 62.422 63.200 -0.207 0.000 0.876 98 S HN 0.701 nan 8.310 nan 0.000 0.448 99 N N 0.370 119.049 118.700 -0.035 0.000 2.216 99 N HA 0.082 4.822 4.740 -0.001 0.000 0.183 99 N C 2.039 177.536 175.510 -0.023 0.000 1.017 99 N CA 0.756 53.783 53.050 -0.038 0.000 0.861 99 N CB -0.592 37.879 38.487 -0.026 0.000 0.986 99 N HN 0.496 nan 8.380 nan 0.000 0.428 100 G N 1.715 110.504 108.800 -0.019 0.000 2.514 100 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 100 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 100 G C 1.431 176.320 174.900 -0.018 0.000 1.198 100 G CA 0.673 45.751 45.100 -0.036 0.000 0.780 100 G HN 0.126 nan 8.290 nan 0.000 0.565 101 L N 0.709 121.940 121.223 0.014 0.000 2.012 101 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 101 L C 3.470 180.354 176.870 0.023 0.000 1.073 101 L CA 1.177 56.040 54.840 0.037 0.000 0.748 101 L CB -0.487 41.646 42.059 0.123 0.000 0.891 101 L HN 0.329 nan 8.230 nan 0.000 0.431 102 A N -1.021 121.802 122.820 0.006 0.000 1.908 102 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 102 A C 2.534 180.107 177.584 -0.018 0.000 1.181 102 A CA 2.134 54.159 52.037 -0.021 0.000 0.627 102 A CB -0.725 18.238 19.000 -0.063 0.000 0.818 102 A HN 0.390 nan 8.150 nan 0.000 0.445 103 S N -0.650 115.039 115.700 -0.018 0.000 2.343 103 S HA -0.147 4.323 4.470 -0.001 0.000 0.219 103 S C 1.943 176.536 174.600 -0.011 0.000 1.033 103 S CA 1.676 59.866 58.200 -0.016 0.000 1.014 103 S CB -0.619 62.570 63.200 -0.018 0.000 0.915 103 S HN 0.324 nan 8.310 nan 0.000 0.435 104 V N 2.448 122.356 119.914 -0.010 0.000 2.278 104 V HA -0.290 3.829 4.120 -0.001 0.000 0.251 104 V C 2.844 178.937 176.094 -0.002 0.000 1.062 104 V CA 2.168 64.464 62.300 -0.007 0.000 1.038 104 V CB -1.470 30.347 31.823 -0.010 0.000 0.646 104 V HN 0.648 nan 8.190 nan 0.000 0.447 105 A N -0.842 121.978 122.820 0.000 0.000 1.883 105 A HA -0.345 3.974 4.320 -0.001 0.000 0.217 105 A C 2.267 179.852 177.584 0.000 0.000 1.186 105 A CA 2.325 54.364 52.037 0.003 0.000 0.624 105 A CB -0.625 18.378 19.000 0.005 0.000 0.822 105 A HN 0.665 nan 8.150 nan 0.000 0.444 106 Q N -0.746 119.051 119.800 -0.004 0.000 2.170 106 Q HA -0.221 4.119 4.340 -0.001 0.000 0.203 106 Q C 1.017 177.015 176.000 -0.004 0.000 0.976 106 Q CA 1.873 57.672 55.803 -0.006 0.000 0.858 106 Q CB -0.108 28.624 28.738 -0.010 0.000 0.907 106 Q HN 0.624 nan 8.270 nan 0.000 0.433 107 D N -0.271 120.127 120.400 -0.003 0.000 2.162 107 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 107 D C 1.997 178.298 176.300 0.002 0.000 0.964 107 D CA 1.509 55.509 54.000 -0.001 0.000 0.847 107 D CB -0.217 40.581 40.800 -0.002 0.000 0.988 107 D HN 0.339 nan 8.370 nan 0.000 0.480 108 S N -0.558 115.145 115.700 0.004 0.000 2.527 108 S HA 0.172 4.642 4.470 -0.001 0.000 0.222 108 S C 1.912 176.517 174.600 0.009 0.000 0.985 108 S CA 0.952 59.157 58.200 0.009 0.000 0.921 108 S CB -0.004 63.204 63.200 0.014 0.000 0.772 108 S HN 0.317 nan 8.310 nan 0.000 0.529 109 G N 0.538 109.342 108.800 0.007 0.000 2.196 109 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.268 109 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.268 109 G C 0.147 175.053 174.900 0.011 0.000 0.975 109 G CA 0.413 45.517 45.100 0.007 0.000 0.648 109 G HN 0.785 nan 8.290 nan 0.000 0.538 110 V N 2.022 121.945 119.914 0.015 0.000 2.583 110 V HA 0.407 4.527 4.120 -0.001 0.000 0.287 110 V C -1.476 174.627 176.094 0.015 0.000 1.051 110 V CA -1.418 60.894 62.300 0.021 0.000 1.010 110 V CB 1.351 33.193 31.823 0.031 0.000 0.988 110 V HN 0.100 nan 8.190 nan 0.000 0.478 111 P HA 0.208 nan 4.420 nan 0.000 0.271 111 P C -0.851 176.454 177.300 0.009 0.000 1.216 111 P CA 0.043 63.150 63.100 0.012 0.000 0.771 111 P CB 0.614 32.321 31.700 0.011 0.000 0.864 112 V N 2.947 122.869 119.914 0.013 0.000 2.487 112 V HA 0.610 4.729 4.120 -0.001 0.000 0.298 112 V C 0.181 176.296 176.094 0.035 0.000 1.028 112 V CA -0.909 61.399 62.300 0.014 0.000 0.860 112 V CB 1.588 33.422 31.823 0.019 0.000 0.991 112 V HN 0.600 nan 8.190 nan 0.000 0.427 113 A N 4.392 127.225 122.820 0.021 0.000 2.274 113 A HA 0.670 4.990 4.320 -0.001 0.000 0.309 113 A C -0.695 176.927 177.584 0.064 0.000 1.226 113 A CA -0.294 51.766 52.037 0.038 0.000 0.853 113 A CB 0.139 19.138 19.000 -0.000 0.000 1.146 113 A HN 0.796 nan 8.150 nan 0.000 0.518 114 F N 3.745 123.673 119.950 -0.037 0.000 2.567 114 F HA 0.478 5.004 4.527 -0.001 0.000 0.352 114 F C 1.034 176.813 175.800 -0.035 0.000 1.229 114 F CA -0.303 57.674 58.000 -0.038 0.000 1.228 114 F CB 0.334 39.314 39.000 -0.033 0.000 1.568 114 F HN 0.509 nan 8.300 nan 0.000 0.634 115 G N 5.095 113.703 108.800 -0.320 0.000 4.464 115 G HA2 0.448 4.408 3.960 -0.001 0.000 0.297 115 G HA3 0.448 4.408 3.960 -0.001 0.000 0.297 115 G C -1.169 173.474 174.900 -0.428 0.000 1.342 115 G CA -0.299 44.635 45.100 -0.277 0.000 1.335 115 G HN 0.344 nan 8.290 nan 0.000 0.609 116 V N 1.786 121.229 119.914 -0.786 0.000 2.378 116 V HA 0.373 4.492 4.120 -0.001 0.000 0.288 116 V C 0.358 176.262 176.094 -0.316 0.000 1.016 116 V CA -0.956 60.961 62.300 -0.639 0.000 0.840 116 V CB 1.487 32.758 31.823 -0.919 0.000 0.994 116 V HN 0.301 nan 8.190 nan 0.000 0.431 117 L N 4.708 125.844 121.223 -0.144 0.000 2.416 117 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 117 L C 0.499 177.389 176.870 0.033 0.000 1.161 117 L CA 0.204 55.029 54.840 -0.025 0.000 0.845 117 L CB 1.128 43.181 42.059 -0.009 0.000 1.119 117 L HN 0.833 nan 8.230 nan 0.000 0.464 118 T N -1.473 113.149 114.554 0.113 0.000 3.226 118 T HA 0.351 4.701 4.350 -0.001 0.000 0.378 118 T C -0.050 174.801 174.700 0.251 0.000 1.380 118 T CA -0.832 61.401 62.100 0.221 0.000 1.396 118 T CB 0.632 69.630 68.868 0.216 0.000 1.044 118 T HN 0.669 nan 8.240 nan 0.000 0.586 119 T N -0.812 113.856 114.554 0.191 0.000 2.922 119 T HA 0.579 4.928 4.350 -0.001 0.000 0.281 119 T C 0.543 175.216 174.700 -0.045 0.000 1.005 119 T CA -0.830 61.311 62.100 0.069 0.000 0.982 119 T CB 1.844 70.735 68.868 0.037 0.000 1.158 119 T HN 0.139 nan 8.240 nan 0.000 0.566 120 E N 0.232 120.377 120.200 -0.092 0.000 2.364 120 E HA 0.180 4.530 4.350 -0.001 0.000 0.196 120 E C 0.809 177.342 176.600 -0.112 0.000 0.990 120 E CA 0.342 56.641 56.400 -0.169 0.000 0.886 120 E CB 0.390 30.009 29.700 -0.135 0.000 0.866 120 E HN 0.766 nan 8.360 nan 0.000 0.493 121 S N -0.679 114.985 115.700 -0.061 0.000 2.618 121 S HA 0.386 4.856 4.470 -0.001 0.000 0.277 121 S C 0.744 175.331 174.600 -0.021 0.000 1.138 121 S CA -0.703 57.472 58.200 -0.042 0.000 0.844 121 S CB 1.018 64.197 63.200 -0.035 0.000 1.127 121 S HN -0.147 nan 8.310 nan 0.000 0.474 122 I N 1.172 121.730 120.570 -0.021 0.000 2.286 122 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 122 I C 2.649 178.769 176.117 0.005 0.000 1.115 122 I CA 1.712 63.006 61.300 -0.011 0.000 1.392 122 I CB -0.869 37.110 38.000 -0.035 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.255 121.454 120.200 -0.002 0.000 2.065 123 E HA -0.306 4.043 4.350 -0.001 0.000 0.201 123 E C 2.152 178.761 176.600 0.016 0.000 1.016 123 E CA 1.993 58.398 56.400 0.007 0.000 0.818 123 E CB -0.316 29.383 29.700 -0.001 0.000 0.749 123 E HN 0.573 nan 8.360 nan 0.000 0.453 124 Q N -0.442 119.363 119.800 0.009 0.000 2.084 124 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 124 Q C 2.291 178.306 176.000 0.025 0.000 0.978 124 Q CA 1.421 57.232 55.803 0.014 0.000 0.844 124 Q CB -0.275 28.467 28.738 0.007 0.000 0.898 124 Q HN 0.457 nan 8.270 nan 0.000 0.426 125 A N 1.279 124.117 122.820 0.029 0.000 1.908 125 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 125 A C 2.015 179.630 177.584 0.051 0.000 1.181 125 A CA 1.247 53.308 52.037 0.040 0.000 0.627 125 A CB -0.629 18.397 19.000 0.045 0.000 0.818 125 A HN 0.299 nan 8.150 nan 0.000 0.445 126 I N -0.029 120.579 120.570 0.064 0.000 2.335 126 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 126 I C 2.158 178.305 176.117 0.049 0.000 1.129 126 I CA 1.579 62.926 61.300 0.078 0.000 1.402 126 I CB -1.571 36.484 38.000 0.092 0.000 1.069 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.802 121.024 120.200 0.036 0.000 2.204 127 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 127 E C 1.939 178.552 176.600 0.022 0.000 0.989 127 E CA 0.795 57.211 56.400 0.026 0.000 0.824 127 E CB 0.017 29.729 29.700 0.021 0.000 0.756 127 E HN 0.480 nan 8.360 nan 0.000 0.477 128 R N -0.483 120.031 120.500 0.023 0.000 2.362 128 R HA 0.225 4.565 4.340 -0.001 0.000 0.227 128 R C 0.769 177.075 176.300 0.010 0.000 0.905 128 R CA 0.205 56.315 56.100 0.016 0.000 1.067 128 R CB 0.864 31.175 30.300 0.018 0.000 1.078 128 R HN -0.075 nan 8.270 nan 0.000 0.516 129 A N 0.605 123.435 122.820 0.016 0.000 2.708 129 A HA 0.462 4.781 4.320 -0.001 0.000 0.293 129 A C 0.724 178.309 177.584 0.002 0.000 1.303 129 A CA 0.149 52.191 52.037 0.008 0.000 0.949 129 A CB 0.094 19.108 19.000 0.022 0.000 1.121 129 A HN 0.289 nan 8.150 nan 0.000 0.542 130 G N -0.605 108.197 108.800 0.003 0.000 2.247 130 G HA2 0.009 3.968 3.960 -0.001 0.000 0.111 130 G HA3 0.009 3.968 3.960 -0.001 0.000 0.111 130 G C 0.223 175.125 174.900 0.005 0.000 1.045 130 G CA 0.560 45.659 45.100 -0.001 0.000 0.715 130 G HN 1.386 nan 8.290 nan 0.000 0.485 131 T N -3.216 111.343 114.554 0.010 0.000 2.442 131 T HA 0.502 4.852 4.350 -0.001 0.000 0.196 131 T C 1.563 176.269 174.700 0.010 0.000 0.744 131 T CA 0.655 62.762 62.100 0.012 0.000 1.320 131 T CB 0.395 69.274 68.868 0.019 0.000 1.899 131 T HN 0.058 nan 8.240 nan 0.000 0.464 132 K N 1.406 121.813 120.400 0.012 0.000 2.059 132 K HA -0.031 4.288 4.320 -0.001 0.000 0.212 132 K C 1.850 178.456 176.600 0.009 0.000 1.050 132 K CA 1.760 58.053 56.287 0.010 0.000 0.927 132 K CB -0.585 31.921 32.500 0.011 0.000 0.714 132 K HN 0.594 nan 8.250 nan 0.000 0.447 133 A N 1.107 123.934 122.820 0.011 0.000 2.640 133 A HA 0.411 4.730 4.320 -0.001 0.000 0.282 133 A C 0.715 178.304 177.584 0.009 0.000 1.357 133 A CA 0.348 52.392 52.037 0.011 0.000 0.946 133 A CB -0.716 18.292 19.000 0.013 0.000 1.065 133 A HN 0.432 nan 8.150 nan 0.000 0.541 134 G N 0.375 109.179 108.800 0.007 0.000 2.569 134 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.259 134 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.259 134 G C -0.226 174.675 174.900 0.001 0.000 1.263 134 G CA 0.044 45.147 45.100 0.003 0.000 0.928 134 G HN 0.821 nan 8.290 nan 0.000 0.572 135 N N 0.437 119.135 118.700 -0.003 0.000 2.617 135 N HA 0.266 5.005 4.740 -0.001 0.000 0.263 135 N C 1.134 176.636 175.510 -0.014 0.000 1.074 135 N CA -0.481 52.564 53.050 -0.009 0.000 0.841 135 N CB 1.148 39.627 38.487 -0.013 0.000 1.221 135 N HN 0.560 nan 8.380 nan 0.000 0.529 136 K N 1.104 121.495 120.400 -0.015 0.000 2.286 136 K HA -0.106 4.213 4.320 -0.001 0.000 0.203 136 K C 1.487 178.063 176.600 -0.040 0.000 1.045 136 K CA 1.234 57.508 56.287 -0.021 0.000 0.935 136 K CB 0.061 32.547 32.500 -0.023 0.000 0.737 136 K HN 0.613 nan 8.250 nan 0.000 0.460 137 G N 1.142 109.914 108.800 -0.047 0.000 2.484 137 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.215 137 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.215 137 G C 1.611 176.482 174.900 -0.048 0.000 1.219 137 G CA 1.097 46.161 45.100 -0.060 0.000 0.791 137 G HN 0.368 nan 8.290 nan 0.000 0.550 138 A N 0.462 123.261 122.820 -0.035 0.000 1.978 138 A HA -0.056 4.264 4.320 -0.001 0.000 0.220 138 A C 2.173 179.745 177.584 -0.021 0.000 1.170 138 A CA 2.129 54.150 52.037 -0.027 0.000 0.636 138 A CB -0.443 18.545 19.000 -0.019 0.000 0.810 138 A HN 0.556 nan 8.150 nan 0.000 0.448 139 E N -0.127 120.063 120.200 -0.017 0.000 2.072 139 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 139 E C 2.110 178.705 176.600 -0.009 0.000 0.985 139 E CA 0.943 57.338 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 0.523 nan 8.360 nan 0.000 0.452 140 A N 1.239 124.047 122.820 -0.019 0.000 1.930 140 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 140 A C 2.389 179.958 177.584 -0.024 0.000 1.175 140 A CA 1.644 53.669 52.037 -0.020 0.000 0.627 140 A CB -0.703 18.268 19.000 -0.048 0.000 0.815 140 A HN 0.417 nan 8.150 nan 0.000 0.443 141 A N -0.603 122.197 122.820 -0.033 0.000 1.902 141 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 141 A C 2.024 179.597 177.584 -0.018 0.000 1.181 141 A CA 1.746 53.764 52.037 -0.032 0.000 0.623 141 A CB -0.513 18.465 19.000 -0.036 0.000 0.818 141 A HN 0.392 nan 8.150 nan 0.000 0.443 142 L N 0.357 121.573 121.223 -0.013 0.000 2.027 142 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 142 L C 2.996 179.865 176.870 -0.002 0.000 1.074 142 L CA 2.572 57.408 54.840 -0.006 0.000 0.745 142 L CB -1.351 40.705 42.059 -0.004 0.000 0.898 142 L HN 0.652 nan 8.230 nan 0.000 0.433 143 T N -3.457 111.098 114.554 0.000 0.000 2.881 143 T HA -0.138 4.212 4.350 -0.001 0.000 0.270 143 T C 1.896 176.598 174.700 0.005 0.000 1.068 143 T CA 0.979 63.083 62.100 0.006 0.000 1.131 143 T CB -0.523 68.353 68.868 0.013 0.000 0.871 143 T HN 0.246 nan 8.240 nan 0.000 0.479 144 A N 2.239 125.059 122.820 -0.000 0.000 1.835 144 A HA 0.123 4.442 4.320 -0.001 0.000 0.215 144 A C 2.434 180.018 177.584 0.001 0.000 1.199 144 A CA 1.509 53.545 52.037 -0.002 0.000 0.615 144 A CB -1.042 17.951 19.000 -0.012 0.000 0.838 144 A HN 0.512 nan 8.150 nan 0.000 0.444 145 L N -0.797 120.426 121.223 -0.000 0.000 1.971 145 L HA -0.290 4.049 4.340 -0.001 0.000 0.215 145 L C 2.733 179.606 176.870 0.004 0.000 1.072 145 L CA 2.196 57.038 54.840 0.002 0.000 0.758 145 L CB -0.773 41.286 42.059 0.001 0.000 0.889 145 L HN 0.626 nan 8.230 nan 0.000 0.433 146 E N -0.247 119.955 120.200 0.003 0.000 2.114 146 E HA -0.289 4.061 4.350 -0.001 0.000 0.199 146 E C 2.348 178.951 176.600 0.004 0.000 1.008 146 E CA 1.507 57.909 56.400 0.003 0.000 0.810 146 E CB 0.042 29.744 29.700 0.003 0.000 0.739 146 E HN 0.293 nan 8.360 nan 0.000 0.456 147 M N 0.333 119.936 119.600 0.005 0.000 2.108 147 M HA -0.157 4.322 4.480 -0.001 0.000 0.261 147 M C 2.321 178.625 176.300 0.006 0.000 1.066 147 M CA 1.236 56.539 55.300 0.006 0.000 1.107 147 M CB -0.795 31.809 32.600 0.007 0.000 1.356 147 M HN 0.258 nan 8.290 nan 0.000 0.406 148 I N 0.568 121.142 120.570 0.008 0.000 2.118 148 I HA -0.383 3.786 4.170 -0.001 0.000 0.241 148 I C 1.969 178.090 176.117 0.007 0.000 1.070 148 I CA 1.380 62.685 61.300 0.009 0.000 1.327 148 I CB -0.627 37.380 38.000 0.011 0.000 1.034 148 I HN 0.328 nan 8.210 nan 0.000 0.405 149 N N 0.366 119.070 118.700 0.006 0.000 2.142 149 N HA -0.106 4.634 4.740 -0.001 0.000 0.186 149 N C 1.877 177.389 175.510 0.003 0.000 1.023 149 N CA 1.033 54.086 53.050 0.004 0.000 0.852 149 N CB -0.647 37.842 38.487 0.003 0.000 0.998 149 N HN 0.141 nan 8.380 nan 0.000 0.424 150 V N 1.576 121.492 119.914 0.003 0.000 2.324 150 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 150 V C 2.312 178.408 176.094 0.002 0.000 1.060 150 V CA 1.353 63.654 62.300 0.002 0.000 1.042 150 V CB -0.555 31.269 31.823 0.002 0.000 0.650 150 V HN 0.241 nan 8.190 nan 0.000 0.450 151 L N -0.409 120.816 121.223 0.003 0.000 2.007 151 L HA -0.171 4.169 4.340 -0.001 0.000 0.205 151 L C 2.595 179.466 176.870 0.003 0.000 1.073 151 L CA 1.980 56.822 54.840 0.003 0.000 0.744 151 L CB -0.695 41.367 42.059 0.005 0.000 0.898 151 L HN 0.254 nan 8.230 nan 0.000 0.435 152 K N 0.709 121.111 120.400 0.004 0.000 2.189 152 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 152 K C 1.370 177.971 176.600 0.002 0.000 1.046 152 K CA 1.551 57.839 56.287 0.003 0.000 0.928 152 K CB -0.125 32.377 32.500 0.003 0.000 0.720 152 K HN 0.327 nan 8.250 nan 0.000 0.458 153 A N 1.139 123.960 122.820 0.002 0.000 2.416 153 A HA 0.256 4.576 4.320 -0.001 0.000 0.252 153 A C 0.074 177.658 177.584 0.000 0.000 1.353 153 A CA -0.059 51.979 52.037 0.001 0.000 0.996 153 A CB -0.788 18.212 19.000 0.001 0.000 0.961 153 A HN 0.383 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 4.169 4.170 -0.001 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