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_K 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 5.064 123.763 118.700 -0.001 0.000 2.509 2 N HA 0.817 5.558 4.740 0.001 0.000 0.287 2 N C -1.361 174.148 175.510 -0.001 0.000 1.121 2 N CA -0.697 52.353 53.050 -0.001 0.000 0.977 2 N CB 1.658 40.145 38.487 -0.001 0.000 1.167 2 N HN 0.638 nan 8.380 nan 0.000 0.476 3 I N 1.055 121.624 120.570 -0.001 0.000 2.730 3 I HA 0.364 4.535 4.170 0.001 0.000 0.298 3 I C -0.732 175.385 176.117 -0.000 0.000 1.089 3 I CA -1.007 60.293 61.300 -0.001 0.000 1.041 3 I CB 2.199 40.198 38.000 -0.000 0.000 1.235 3 I HN 0.517 nan 8.210 nan 0.000 0.423 4 I N 5.309 125.879 120.570 -0.000 0.000 2.382 4 I HA 0.347 4.518 4.170 0.001 0.000 0.285 4 I C -0.630 175.487 176.117 0.000 0.000 1.007 4 I CA -0.679 60.621 61.300 -0.000 0.000 1.142 4 I CB 1.135 39.135 38.000 -0.000 0.000 1.289 4 I HN 0.366 nan 8.210 nan 0.000 0.453 5 K N 5.539 125.939 120.400 0.000 0.000 2.274 5 K HA 0.770 5.091 4.320 0.001 0.000 0.262 5 K C -0.527 176.074 176.600 0.001 0.000 0.961 5 K CA -0.535 55.752 56.287 0.001 0.000 0.833 5 K CB 2.873 35.373 32.500 0.001 0.000 1.102 5 K HN 0.633 nan 8.250 nan 0.000 0.436 6 A N 2.744 125.564 122.820 0.001 0.000 2.256 6 A HA 0.359 4.680 4.320 0.001 0.000 0.318 6 A C -0.389 177.196 177.584 0.001 0.000 1.103 6 A CA -0.713 51.325 52.037 0.001 0.000 0.860 6 A CB 0.700 19.701 19.000 0.002 0.000 1.182 6 A HN 0.867 nan 8.150 nan 0.000 0.501 7 N N -0.612 118.089 118.700 0.002 0.000 2.443 7 N HA 0.353 5.093 4.740 0.001 0.000 0.293 7 N C 0.738 176.249 175.510 0.002 0.000 1.159 7 N CA -0.053 52.998 53.050 0.001 0.000 0.904 7 N CB 1.892 40.380 38.487 0.001 0.000 1.214 7 N HN 0.481 nan 8.380 nan 0.000 0.513 8 V N -0.535 119.379 119.914 0.001 0.000 3.235 8 V HA 0.334 4.455 4.120 0.001 0.000 0.259 8 V C 0.912 177.007 176.094 0.001 0.000 1.133 8 V CA 0.245 62.546 62.300 0.001 0.000 1.128 8 V CB -0.797 31.025 31.823 -0.000 0.000 0.757 8 V HN 0.588 nan 8.190 nan 0.000 0.469 9 A N 0.686 123.507 122.820 0.001 0.000 2.409 9 A HA 0.778 5.099 4.320 0.001 0.000 0.262 9 A C 0.397 177.983 177.584 0.003 0.000 1.113 9 A CA 0.469 52.507 52.037 0.002 0.000 0.790 9 A CB 0.029 19.030 19.000 0.001 0.000 1.046 9 A HN 1.726 nan 8.150 nan 0.000 0.496 10 A N 4.688 127.510 122.820 0.004 0.000 2.913 10 A HA 0.581 4.902 4.320 0.001 0.000 0.284 10 A C -2.139 175.449 177.584 0.006 0.000 1.273 10 A CA -0.512 51.528 52.037 0.005 0.000 0.899 10 A CB 0.614 19.618 19.000 0.006 0.000 1.444 10 A HN 0.508 nan 8.150 nan 0.000 0.586 11 P HA -0.036 nan 4.420 nan 0.000 0.218 11 P C 0.269 177.573 177.300 0.007 0.000 1.152 11 P CA 1.094 64.198 63.100 0.006 0.000 0.826 11 P CB 0.259 31.962 31.700 0.004 0.000 0.790 12 D N 0.058 120.462 120.400 0.006 0.000 2.332 12 D HA 0.173 4.813 4.640 0.001 0.000 0.244 12 D C 0.779 177.084 176.300 0.008 0.000 1.136 12 D CA 0.242 54.245 54.000 0.005 0.000 0.884 12 D CB -0.188 40.613 40.800 0.002 0.000 0.906 12 D HN 0.165 nan 8.370 nan 0.000 0.520 13 A N 0.279 123.107 122.820 0.013 0.000 2.293 13 A HA 0.723 5.044 4.320 0.001 0.000 0.302 13 A C 0.586 178.191 177.584 0.035 0.000 1.119 13 A CA -0.525 51.525 52.037 0.022 0.000 0.823 13 A CB 0.612 19.626 19.000 0.023 0.000 1.097 13 A HN 0.198 nan 8.150 nan 0.000 0.491 14 R N 1.104 121.636 120.500 0.054 0.000 2.360 14 R HA 0.630 4.971 4.340 0.001 0.000 0.318 14 R C -1.208 175.208 176.300 0.194 0.000 0.950 14 R CA -0.423 55.738 56.100 0.102 0.000 0.837 14 R CB 0.720 31.051 30.300 0.052 0.000 1.165 14 R HN 0.922 nan 8.270 nan 0.000 0.458 15 V N 1.256 121.268 119.914 0.163 0.000 2.628 15 V HA 0.866 4.987 4.120 0.001 0.000 0.306 15 V C 0.187 176.259 176.094 -0.037 0.000 1.045 15 V CA -0.960 61.389 62.300 0.083 0.000 0.905 15 V CB 1.917 33.748 31.823 0.014 0.000 0.997 15 V HN 1.100 nan 8.190 nan 0.000 0.436 16 A N 5.503 128.170 122.820 -0.254 0.000 2.318 16 A HA 0.867 5.188 4.320 0.001 0.000 0.324 16 A C -0.747 176.661 177.584 -0.293 0.000 1.170 16 A CA -0.495 51.253 52.037 -0.482 0.000 0.810 16 A CB 0.590 18.964 19.000 -1.042 0.000 1.198 16 A HN 0.762 nan 8.150 nan 0.000 0.484 17 I N 2.507 122.922 120.570 -0.258 0.000 2.354 17 I HA 0.341 4.512 4.170 0.001 0.000 0.292 17 I C 0.196 176.148 176.117 -0.274 0.000 0.989 17 I CA -0.320 60.837 61.300 -0.237 0.000 1.188 17 I CB 2.188 40.051 38.000 -0.228 0.000 1.342 17 I HN 0.719 nan 8.210 nan 0.000 0.457 18 T N 5.047 119.452 114.554 -0.247 0.000 2.758 18 T HA 0.652 5.003 4.350 0.001 0.000 0.285 18 T C -0.368 174.169 174.700 -0.272 0.000 0.981 18 T CA -0.585 61.372 62.100 -0.239 0.000 0.965 18 T CB 1.295 70.065 68.868 -0.164 0.000 0.927 18 T HN 0.292 nan 8.240 nan 0.000 0.448 19 I N 2.362 122.710 120.570 -0.371 0.000 2.474 19 I HA 0.558 4.729 4.170 0.001 0.000 0.294 19 I C 0.362 176.397 176.117 -0.137 0.000 1.005 19 I CA -1.366 59.705 61.300 -0.382 0.000 1.113 19 I CB 1.949 39.446 38.000 -0.839 0.000 1.289 19 I HN 0.875 nan 8.210 nan 0.000 0.436 20 A N 6.252 129.066 122.820 -0.011 0.000 2.362 20 A HA 0.305 4.625 4.320 0.001 0.000 0.276 20 A C 1.223 178.996 177.584 0.315 0.000 1.153 20 A CA -0.509 51.620 52.037 0.152 0.000 0.813 20 A CB 0.290 19.363 19.000 0.122 0.000 1.081 20 A HN 0.925 nan 8.150 nan 0.000 0.507 21 R N 2.595 123.354 120.500 0.430 0.000 2.153 21 R HA 0.003 4.344 4.340 0.001 0.000 0.218 21 R C 0.151 176.672 176.300 0.369 0.000 1.072 21 R CA 0.223 56.594 56.100 0.452 0.000 0.990 21 R CB -0.188 30.275 30.300 0.273 0.000 0.889 21 R HN 0.468 nan 8.270 nan 0.000 0.452 22 F N 3.872 123.914 119.950 0.153 0.000 2.602 22 F HA 0.028 4.557 4.527 0.002 0.000 0.385 22 F C 0.088 175.966 175.800 0.129 0.000 1.063 22 F CA 0.117 58.189 58.000 0.120 0.000 1.233 22 F CB -0.162 38.904 39.000 0.110 0.000 1.067 22 F HN 0.303 nan 8.300 nan 0.000 0.564 23 N N 2.589 121.628 118.700 0.564 0.000 2.882 23 N HA -0.270 4.471 4.740 0.001 0.000 0.249 23 N C 1.383 177.050 175.510 0.261 0.000 1.079 23 N CA 1.189 54.390 53.050 0.251 0.000 0.800 23 N CB -1.340 37.150 38.487 0.006 0.000 1.124 23 N HN 0.851 nan 8.380 nan 0.000 0.557 24 Q N -0.787 119.192 119.800 0.299 0.000 2.234 24 Q HA -0.133 4.207 4.340 0.001 0.000 0.206 24 Q C 1.785 177.926 176.000 0.236 0.000 0.980 24 Q CA 1.433 57.403 55.803 0.278 0.000 0.869 24 Q CB -0.502 28.388 28.738 0.254 0.000 0.912 24 Q HN 0.464 nan 8.270 nan 0.000 0.436 25 F N 0.905 120.920 119.950 0.109 0.000 2.184 25 F HA -0.185 4.343 4.527 0.001 0.000 0.301 25 F C 1.544 177.383 175.800 0.065 0.000 1.076 25 F CA 1.549 59.594 58.000 0.077 0.000 1.295 25 F CB 0.073 39.112 39.000 0.065 0.000 1.026 25 F HN 0.109 nan 8.300 nan 0.000 0.494 26 I N -0.690 120.052 120.570 0.288 0.000 2.729 26 I HA -0.169 4.001 4.170 0.001 0.000 0.256 26 I C 1.880 178.040 176.117 0.071 0.000 1.115 26 I CA 0.355 61.754 61.300 0.165 0.000 1.446 26 I CB -0.451 37.655 38.000 0.176 0.000 1.176 26 I HN -0.040 nan 8.210 nan 0.000 0.446 27 N N 1.196 119.954 118.700 0.097 0.000 2.192 27 N HA -0.209 4.532 4.740 0.001 0.000 0.188 27 N C 1.283 176.829 175.510 0.060 0.000 1.013 27 N CA 1.361 54.450 53.050 0.065 0.000 0.863 27 N CB -0.462 38.090 38.487 0.109 0.000 0.990 27 N HN 0.327 nan 8.380 nan 0.000 0.430 28 D N 0.149 120.605 120.400 0.094 0.000 2.092 28 D HA -0.111 4.530 4.640 0.001 0.000 0.193 28 D C 1.892 178.196 176.300 0.007 0.000 0.994 28 D CA 0.945 54.995 54.000 0.083 0.000 0.828 28 D CB -0.431 40.390 40.800 0.035 0.000 0.963 28 D HN 0.110 nan 8.370 nan 0.000 0.450 29 S N -0.345 115.334 115.700 -0.036 0.000 2.382 29 S HA -0.120 4.351 4.470 0.001 0.000 0.228 29 S C 1.914 176.495 174.600 -0.031 0.000 1.027 29 S CA 0.335 58.510 58.200 -0.042 0.000 0.991 29 S CB -0.244 62.922 63.200 -0.056 0.000 0.823 29 S HN 0.044 nan 8.310 nan 0.000 0.469 30 L N 1.288 122.493 121.223 -0.029 0.000 2.043 30 L HA -0.055 4.286 4.340 0.001 0.000 0.212 30 L C 2.202 179.034 176.870 -0.063 0.000 1.075 30 L CA 1.488 56.301 54.840 -0.046 0.000 0.752 30 L CB -1.046 40.980 42.059 -0.054 0.000 0.891 30 L HN 0.374 nan 8.230 nan 0.000 0.432 31 L N -0.501 120.682 121.223 -0.066 0.000 1.961 31 L HA -0.200 4.141 4.340 0.001 0.000 0.210 31 L C 2.179 179.019 176.870 -0.051 0.000 1.072 31 L CA 1.857 56.646 54.840 -0.085 0.000 0.749 31 L CB -1.233 40.774 42.059 -0.087 0.000 0.889 31 L HN 0.288 nan 8.230 nan 0.000 0.432 32 D N -0.126 120.259 120.400 -0.026 0.000 2.191 32 D HA -0.243 4.397 4.640 0.001 0.000 0.190 32 D C 2.051 178.337 176.300 -0.024 0.000 1.007 32 D CA 1.676 55.666 54.000 -0.018 0.000 0.865 32 D CB -0.826 39.965 40.800 -0.015 0.000 0.929 32 D HN 0.564 nan 8.370 nan 0.000 0.447 33 G N 0.603 109.385 108.800 -0.029 0.000 2.459 33 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 33 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 33 G C 1.749 176.630 174.900 -0.032 0.000 1.183 33 G CA 1.863 46.947 45.100 -0.028 0.000 0.776 33 G HN 0.465 nan 8.290 nan 0.000 0.552 34 A N 0.137 122.930 122.820 -0.045 0.000 1.858 34 A HA 0.028 4.348 4.320 0.001 0.000 0.216 34 A C 2.656 180.214 177.584 -0.043 0.000 1.190 34 A CA 2.333 54.339 52.037 -0.051 0.000 0.617 34 A CB -0.856 18.099 19.000 -0.075 0.000 0.827 34 A HN 0.376 nan 8.150 nan 0.000 0.443 35 V N 0.778 120.666 119.914 -0.044 0.000 2.231 35 V HA -0.350 3.770 4.120 0.001 0.000 0.248 35 V C 2.330 178.412 176.094 -0.020 0.000 1.054 35 V CA 2.708 64.989 62.300 -0.032 0.000 1.015 35 V CB -1.257 30.551 31.823 -0.024 0.000 0.638 35 V HN 0.776 nan 8.190 nan 0.000 0.444 36 D N 0.448 120.838 120.400 -0.017 0.000 2.127 36 D HA -0.240 4.401 4.640 0.001 0.000 0.190 36 D C 2.079 178.372 176.300 -0.012 0.000 1.000 36 D CA 2.025 56.018 54.000 -0.012 0.000 0.839 36 D CB -0.308 40.486 40.800 -0.011 0.000 0.955 36 D HN 0.398 nan 8.370 nan 0.000 0.446 37 A N 0.369 123.180 122.820 -0.015 0.000 1.870 37 A HA -0.246 4.075 4.320 0.001 0.000 0.219 37 A C 2.488 180.065 177.584 -0.012 0.000 1.224 37 A CA 2.087 54.116 52.037 -0.014 0.000 0.650 37 A CB -1.344 17.645 19.000 -0.018 0.000 0.836 37 A HN 0.439 nan 8.150 nan 0.000 0.454 38 L N -0.701 120.513 121.223 -0.015 0.000 1.963 38 L HA -0.288 4.053 4.340 0.001 0.000 0.220 38 L C 3.141 180.008 176.870 -0.006 0.000 1.076 38 L CA 2.547 57.380 54.840 -0.012 0.000 0.772 38 L CB -1.218 40.831 42.059 -0.016 0.000 0.892 38 L HN 0.782 nan 8.230 nan 0.000 0.435 39 T N -1.991 112.560 114.554 -0.005 0.000 2.612 39 T HA -0.280 4.071 4.350 0.001 0.000 0.259 39 T C 1.941 176.641 174.700 -0.001 0.000 1.065 39 T CA 1.249 63.348 62.100 -0.001 0.000 1.167 39 T CB -0.544 68.324 68.868 -0.000 0.000 0.863 39 T HN 0.257 nan 8.240 nan 0.000 0.407 40 R N 0.423 120.922 120.500 -0.002 0.000 2.103 40 R HA -0.084 4.257 4.340 0.001 0.000 0.242 40 R C 2.261 178.560 176.300 -0.002 0.000 1.142 40 R CA 1.786 57.885 56.100 -0.002 0.000 0.960 40 R CB -0.298 30.000 30.300 -0.003 0.000 0.858 40 R HN 0.466 nan 8.270 nan 0.000 0.439 41 I N -0.702 119.866 120.570 -0.003 0.000 2.685 41 I HA 0.062 4.232 4.170 0.001 0.000 0.251 41 I C 2.254 178.370 176.117 -0.001 0.000 1.102 41 I CA 1.322 62.621 61.300 -0.002 0.000 1.442 41 I CB -1.195 36.803 38.000 -0.004 0.000 1.194 41 I HN 0.364 nan 8.210 nan 0.000 0.448 42 G N -0.439 108.360 108.800 -0.002 0.000 2.985 42 G HA2 -0.061 3.899 3.960 0.001 0.000 0.209 42 G HA3 -0.061 3.899 3.960 0.001 0.000 0.209 42 G C 0.817 175.717 174.900 0.001 0.000 1.165 42 G CA 0.130 45.230 45.100 -0.000 0.000 0.776 42 G HN 0.359 nan 8.290 nan 0.000 0.541 43 Q N -1.528 118.273 119.800 0.001 0.000 2.460 43 Q HA -0.164 4.177 4.340 0.001 0.000 0.248 43 Q C 0.373 176.376 176.000 0.004 0.000 0.847 43 Q CA 0.389 56.194 55.803 0.003 0.000 1.214 43 Q CB -2.179 26.561 28.738 0.003 0.000 1.523 43 Q HN 0.275 nan 8.270 nan 0.000 0.602 44 V N 1.301 121.218 119.914 0.005 0.000 2.572 44 V HA 0.105 4.226 4.120 0.001 0.000 0.291 44 V C 0.875 176.974 176.094 0.009 0.000 1.039 44 V CA -0.146 62.159 62.300 0.008 0.000 1.055 44 V CB 1.227 33.055 31.823 0.009 0.000 0.969 44 V HN 0.028 nan 8.190 nan 0.000 0.482 45 K N 4.579 124.986 120.400 0.011 0.000 2.339 45 K HA 0.074 4.395 4.320 0.001 0.000 0.286 45 K C 0.965 177.574 176.600 0.016 0.000 1.050 45 K CA -0.136 56.158 56.287 0.012 0.000 0.956 45 K CB 0.717 33.223 32.500 0.011 0.000 0.990 45 K HN 0.848 nan 8.250 nan 0.000 0.475 46 D N 1.888 122.296 120.400 0.014 0.000 2.338 46 D HA -0.108 4.533 4.640 0.001 0.000 0.239 46 D C 0.010 176.324 176.300 0.023 0.000 1.095 46 D CA 0.197 54.207 54.000 0.017 0.000 0.888 46 D CB 0.013 40.821 40.800 0.013 0.000 0.899 46 D HN 0.567 nan 8.370 nan 0.000 0.525 47 D N -1.146 119.269 120.400 0.025 0.000 2.398 47 D HA -0.003 4.637 4.640 0.001 0.000 0.210 47 D C 1.043 177.367 176.300 0.040 0.000 1.094 47 D CA -0.337 53.681 54.000 0.030 0.000 0.839 47 D CB -0.030 40.783 40.800 0.023 0.000 0.963 47 D HN -0.123 nan 8.370 nan 0.000 0.506 48 N N 0.360 119.085 118.700 0.042 0.000 2.299 48 N HA 0.154 4.895 4.740 0.001 0.000 0.187 48 N C -0.032 175.533 175.510 0.091 0.000 1.099 48 N CA 0.077 53.163 53.050 0.061 0.000 0.867 48 N CB 1.082 39.596 38.487 0.044 0.000 0.974 48 N HN 0.335 nan 8.380 nan 0.000 0.477 49 I N 1.566 122.172 120.570 0.060 0.000 2.325 49 I HA 0.070 4.241 4.170 0.001 0.000 0.291 49 I C 0.430 176.574 176.117 0.045 0.000 1.019 49 I CA -0.185 61.139 61.300 0.040 0.000 1.302 49 I CB 1.121 39.127 38.000 0.009 0.000 1.401 49 I HN -0.099 nan 8.210 nan 0.000 0.485 50 T N 4.254 118.824 114.554 0.026 0.000 2.841 50 T HA 0.654 5.004 4.350 0.001 0.000 0.283 50 T C -0.789 173.853 174.700 -0.096 0.000 1.000 50 T CA -0.645 61.460 62.100 0.009 0.000 0.977 50 T CB 1.800 70.733 68.868 0.109 0.000 0.979 50 T HN 0.188 nan 8.240 nan 0.000 0.446 51 V N 4.184 124.054 119.914 -0.072 0.000 2.409 51 V HA 0.542 4.662 4.120 0.001 0.000 0.291 51 V C -0.481 175.531 176.094 -0.137 0.000 1.020 51 V CA -0.704 61.503 62.300 -0.154 0.000 0.848 51 V CB 1.757 33.495 31.823 -0.142 0.000 0.990 51 V HN 0.910 nan 8.190 nan 0.000 0.430 52 V N 4.398 124.185 119.914 -0.212 0.000 2.350 52 V HA 0.374 4.495 4.120 0.001 0.000 0.285 52 V C -0.807 175.196 176.094 -0.150 0.000 1.014 52 V CA -0.804 61.432 62.300 -0.105 0.000 0.831 52 V CB 1.276 33.050 31.823 -0.081 0.000 1.000 52 V HN 0.894 nan 8.190 nan 0.000 0.433 53 W N 5.146 126.440 121.300 -0.011 0.000 2.437 53 W HA 0.523 5.186 4.660 0.006 0.000 0.312 53 W C 0.308 176.833 176.519 0.009 0.000 1.242 53 W CA -0.461 56.884 57.345 0.001 0.000 1.340 53 W CB 0.997 30.462 29.460 0.009 0.000 1.327 53 W HN 0.533 nan 8.180 nan 0.000 0.476 54 V N 3.268 123.298 119.914 0.194 0.000 2.713 54 V HA 0.509 4.630 4.120 0.001 0.000 0.307 54 V C -1.452 174.760 176.094 0.196 0.000 1.052 54 V CA -2.311 60.082 62.300 0.154 0.000 0.967 54 V CB 1.585 33.458 31.823 0.084 0.000 1.019 54 V HN 0.300 nan 8.190 nan 0.000 0.459 55 P HA 0.055 nan 4.420 nan 0.000 0.210 55 P C 0.747 178.185 177.300 0.229 0.000 1.191 55 P CA 1.616 64.818 63.100 0.170 0.000 0.917 55 P CB -0.026 31.745 31.700 0.119 0.000 0.778 56 G N -1.865 107.073 108.800 0.231 0.000 2.491 56 G HA2 0.442 4.403 3.960 0.001 0.000 0.327 56 G HA3 0.442 4.403 3.960 0.001 0.000 0.327 56 G C 0.983 176.012 174.900 0.215 0.000 1.189 56 G CA 0.129 45.407 45.100 0.296 0.000 0.956 56 G HN 0.209 nan 8.290 nan 0.000 0.491 57 A N -0.410 122.521 122.820 0.184 0.000 2.015 57 A HA -0.023 4.297 4.320 0.001 0.000 0.219 57 A C 1.884 179.541 177.584 0.122 0.000 1.163 57 A CA 1.326 53.421 52.037 0.096 0.000 0.646 57 A CB -0.596 18.423 19.000 0.031 0.000 0.806 57 A HN 0.747 nan 8.150 nan 0.000 0.448 58 Y N 1.470 121.795 120.300 0.042 0.000 2.403 58 Y HA -0.163 4.388 4.550 0.002 0.000 0.291 58 Y C 1.924 177.844 175.900 0.034 0.000 1.143 58 Y CA 1.790 59.909 58.100 0.031 0.000 1.257 58 Y CB 0.133 38.623 38.460 0.049 0.000 0.984 58 Y HN 0.439 nan 8.280 nan 0.000 0.550 59 E N -0.169 120.061 120.200 0.050 0.000 2.299 59 E HA -0.088 4.263 4.350 0.001 0.000 0.193 59 E C 2.346 178.911 176.600 -0.059 0.000 0.998 59 E CA 0.442 56.825 56.400 -0.027 0.000 0.851 59 E CB -0.562 29.175 29.700 0.061 0.000 0.795 59 E HN 0.503 nan 8.360 nan 0.000 0.492 60 L N 1.067 122.265 121.223 -0.042 0.000 2.054 60 L HA -0.231 4.110 4.340 0.001 0.000 0.220 60 L C -0.433 176.395 176.870 -0.069 0.000 1.081 60 L CA 2.064 56.871 54.840 -0.056 0.000 0.780 60 L CB -1.984 40.040 42.059 -0.058 0.000 0.893 60 L HN 0.146 nan 8.230 nan 0.000 0.438 61 P HA -0.221 nan 4.420 nan 0.000 0.208 61 P C 2.004 179.260 177.300 -0.073 0.000 1.195 61 P CA 1.256 64.307 63.100 -0.081 0.000 0.927 61 P CB -0.045 31.584 31.700 -0.118 0.000 0.778 62 L N -1.020 120.148 121.223 -0.090 0.000 2.030 62 L HA -0.345 3.996 4.340 0.001 0.000 0.222 62 L C 2.221 179.068 176.870 -0.037 0.000 1.082 62 L CA 2.494 57.298 54.840 -0.059 0.000 0.785 62 L CB -1.138 40.886 42.059 -0.059 0.000 0.895 62 L HN -0.015 nan 8.230 nan 0.000 0.439 63 A N -0.636 122.161 122.820 -0.038 0.000 1.865 63 A HA -0.279 4.042 4.320 0.001 0.000 0.217 63 A C 2.315 179.872 177.584 -0.044 0.000 1.191 63 A CA 2.723 54.741 52.037 -0.032 0.000 0.623 63 A CB -1.122 17.858 19.000 -0.033 0.000 0.826 63 A HN 0.631 nan 8.150 nan 0.000 0.444 64 T N -1.876 112.644 114.554 -0.056 0.000 2.867 64 T HA -0.164 4.187 4.350 0.001 0.000 0.268 64 T C 1.736 176.418 174.700 -0.031 0.000 1.057 64 T CA 1.667 63.730 62.100 -0.060 0.000 1.136 64 T CB -0.352 68.478 68.868 -0.063 0.000 0.874 64 T HN 0.632 nan 8.240 nan 0.000 0.466 65 E N 1.334 121.519 120.200 -0.024 0.000 2.038 65 E HA -0.148 4.203 4.350 0.001 0.000 0.195 65 E C 2.528 179.132 176.600 0.007 0.000 1.000 65 E CA 1.252 57.646 56.400 -0.009 0.000 0.803 65 E CB -0.647 29.043 29.700 -0.016 0.000 0.750 65 E HN 0.639 nan 8.360 nan 0.000 0.448 66 A N 1.450 124.274 122.820 0.007 0.000 1.884 66 A HA -0.242 4.079 4.320 0.001 0.000 0.219 66 A C 2.306 179.924 177.584 0.057 0.000 1.197 66 A CA 1.941 53.993 52.037 0.026 0.000 0.637 66 A CB -1.033 17.981 19.000 0.023 0.000 0.827 66 A HN 0.384 nan 8.150 nan 0.000 0.450 67 L N -1.224 120.030 121.223 0.052 0.000 2.042 67 L HA -0.232 4.108 4.340 0.001 0.000 0.210 67 L C 3.092 180.070 176.870 0.181 0.000 1.076 67 L CA 1.273 56.186 54.840 0.121 0.000 0.749 67 L CB -0.682 41.335 42.059 -0.070 0.000 0.893 67 L HN 0.498 nan 8.230 nan 0.000 0.432 68 A N -0.321 122.551 122.820 0.087 0.000 1.897 68 A HA -0.126 4.195 4.320 0.001 0.000 0.215 68 A C 2.306 179.930 177.584 0.066 0.000 1.181 68 A CA 1.030 53.117 52.037 0.082 0.000 0.620 68 A CB -0.210 18.813 19.000 0.040 0.000 0.821 68 A HN 0.191 nan 8.150 nan 0.000 0.443 69 K N 0.329 120.758 120.400 0.048 0.000 2.147 69 K HA -0.122 4.199 4.320 0.001 0.000 0.205 69 K C 2.253 178.873 176.600 0.034 0.000 1.049 69 K CA 1.324 57.630 56.287 0.032 0.000 0.936 69 K CB -0.657 31.857 32.500 0.023 0.000 0.722 69 K HN 0.509 nan 8.250 nan 0.000 0.446 70 S N 0.101 115.834 115.700 0.055 0.000 2.402 70 S HA -0.170 4.301 4.470 0.001 0.000 0.233 70 S C 1.647 176.247 174.600 0.001 0.000 1.030 70 S CA 2.075 60.299 58.200 0.040 0.000 1.003 70 S CB -0.426 62.827 63.200 0.087 0.000 0.813 70 S HN 0.558 nan 8.310 nan 0.000 0.477 71 G N -0.076 108.735 108.800 0.018 0.000 2.220 71 G HA2 -0.397 3.564 3.960 0.001 0.000 0.269 71 G HA3 -0.397 3.564 3.960 0.001 0.000 0.269 71 G C 1.019 175.871 174.900 -0.079 0.000 0.977 71 G CA 1.253 46.345 45.100 -0.012 0.000 0.634 71 G HN 1.142 nan 8.290 nan 0.000 0.539 72 K N -1.079 119.209 120.400 -0.187 0.000 2.283 72 K HA 0.387 4.708 4.320 0.001 0.000 0.202 72 K C 0.810 177.064 176.600 -0.576 0.000 1.048 72 K CA 1.503 57.516 56.287 -0.456 0.000 0.948 72 K CB -0.278 31.787 32.500 -0.725 0.000 0.742 72 K HN 0.727 nan 8.250 nan 0.000 0.458 73 Y N -0.519 119.777 120.300 -0.008 0.000 2.509 73 Y HA 0.327 4.876 4.550 -0.001 0.000 0.341 73 Y C 0.702 176.597 175.900 -0.009 0.000 1.038 73 Y CA -1.465 56.629 58.100 -0.010 0.000 1.089 73 Y CB 2.178 40.630 38.460 -0.013 0.000 1.241 73 Y HN 0.023 nan 8.280 nan 0.000 0.468 74 D N 1.061 121.550 120.400 0.149 0.000 2.333 74 D HA 0.295 4.935 4.640 0.001 0.000 0.208 74 D C 0.050 176.390 176.300 0.066 0.000 0.984 74 D CA 0.782 54.828 54.000 0.077 0.000 0.873 74 D CB 0.562 41.392 40.800 0.050 0.000 0.935 74 D HN 0.537 nan 8.370 nan 0.000 0.521 75 A N -0.078 122.789 122.820 0.078 0.000 2.590 75 A HA 0.461 4.782 4.320 0.001 0.000 0.294 75 A C -1.556 176.025 177.584 -0.006 0.000 1.046 75 A CA -0.610 51.446 52.037 0.032 0.000 0.684 75 A CB 1.221 20.231 19.000 0.016 0.000 1.279 75 A HN -0.111 nan 8.150 nan 0.000 0.415 76 V N 1.113 121.005 119.914 -0.036 0.000 2.540 76 V HA 0.560 4.680 4.120 0.001 0.000 0.302 76 V C -0.309 175.738 176.094 -0.079 0.000 1.035 76 V CA -0.663 61.581 62.300 -0.093 0.000 0.873 76 V CB 1.642 33.401 31.823 -0.106 0.000 0.992 76 V HN 0.775 nan 8.190 nan 0.000 0.428 77 V N 3.898 123.749 119.914 -0.105 0.000 2.407 77 V HA 0.696 4.817 4.120 0.001 0.000 0.278 77 V C 0.515 176.530 176.094 -0.132 0.000 1.037 77 V CA -0.379 61.861 62.300 -0.099 0.000 0.900 77 V CB 1.512 33.276 31.823 -0.099 0.000 0.983 77 V HN 0.990 nan 8.190 nan 0.000 0.459 78 A N 6.468 129.212 122.820 -0.127 0.000 2.256 78 A HA 0.792 5.113 4.320 0.001 0.000 0.317 78 A C -0.980 176.478 177.584 -0.210 0.000 1.318 78 A CA -0.386 51.556 52.037 -0.159 0.000 0.894 78 A CB 0.313 19.237 19.000 -0.126 0.000 1.165 78 A HN 0.604 nan 8.150 nan 0.000 0.525 79 L N 2.288 123.386 121.223 -0.209 0.000 2.322 79 L HA 0.878 5.219 4.340 0.001 0.000 0.281 79 L C 0.585 177.345 176.870 -0.184 0.000 1.014 79 L CA 0.159 54.875 54.840 -0.208 0.000 0.815 79 L CB 1.531 43.468 42.059 -0.204 0.000 1.247 79 L HN 0.951 nan 8.230 nan 0.000 0.421 80 G N 1.002 109.696 108.800 -0.176 0.000 2.523 80 G HA2 0.526 4.487 3.960 0.001 0.000 0.291 80 G HA3 0.526 4.487 3.960 0.001 0.000 0.291 80 G C -1.588 173.247 174.900 -0.109 0.000 1.450 80 G CA -0.442 44.589 45.100 -0.115 0.000 0.790 80 G HN 0.362 nan 8.290 nan 0.000 0.496 81 T N -0.117 114.397 114.554 -0.066 0.000 2.841 81 T HA 0.610 4.960 4.350 0.001 0.000 0.283 81 T C -0.816 173.840 174.700 -0.074 0.000 1.000 81 T CA -0.336 61.731 62.100 -0.055 0.000 0.977 81 T CB 1.759 70.614 68.868 -0.021 0.000 0.979 81 T HN 0.662 nan 8.240 nan 0.000 0.446 82 V N 5.109 125.008 119.914 -0.025 0.000 2.398 82 V HA 0.447 4.567 4.120 0.001 0.000 0.282 82 V C -0.307 175.897 176.094 0.184 0.000 1.014 82 V CA -0.737 61.570 62.300 0.011 0.000 0.838 82 V CB 0.947 32.741 31.823 -0.049 0.000 1.018 82 V HN 0.785 nan 8.190 nan 0.000 0.432 83 I N 3.784 124.421 120.570 0.112 0.000 2.396 83 I HA 0.461 4.632 4.170 0.001 0.000 0.292 83 I C 0.765 176.960 176.117 0.130 0.000 0.999 83 I CA -0.545 60.817 61.300 0.103 0.000 1.310 83 I CB 1.209 39.212 38.000 0.005 0.000 1.404 83 I HN 0.560 nan 8.210 nan 0.000 0.496 84 R N 4.076 124.486 120.500 -0.150 0.000 2.489 84 R HA 0.305 4.646 4.340 0.001 0.000 0.287 84 R C 0.200 176.422 176.300 -0.129 0.000 1.053 84 R CA 0.174 56.029 56.100 -0.407 0.000 1.036 84 R CB 0.602 30.346 30.300 -0.926 0.000 0.966 84 R HN 0.883 nan 8.270 nan 0.000 0.432 85 G N 1.426 110.218 108.800 -0.014 0.000 2.857 85 G HA2 0.316 4.277 3.960 0.001 0.000 0.217 85 G HA3 0.316 4.277 3.960 0.001 0.000 0.217 85 G C 0.586 175.485 174.900 -0.001 0.000 1.357 85 G CA -0.291 44.818 45.100 0.014 0.000 1.033 85 G HN 0.679 nan 8.290 nan 0.000 0.571 86 G N -1.170 107.642 108.800 0.018 0.000 2.484 86 G HA2 0.256 4.217 3.960 0.001 0.000 0.218 86 G HA3 0.256 4.217 3.960 0.001 0.000 0.218 86 G C 0.978 175.897 174.900 0.032 0.000 1.130 86 G CA 1.725 46.833 45.100 0.013 0.000 0.784 86 G HN 0.962 nan 8.290 nan 0.000 0.543 87 T N -3.797 110.797 114.554 0.067 0.000 2.938 87 T HA 0.632 4.983 4.350 0.001 0.000 0.285 87 T C 0.981 175.762 174.700 0.136 0.000 1.028 87 T CA 0.075 62.234 62.100 0.098 0.000 1.005 87 T CB 1.953 70.891 68.868 0.117 0.000 1.157 87 T HN 0.206 nan 8.240 nan 0.000 0.550 88 A N -0.534 122.375 122.820 0.148 0.000 2.327 88 A HA 0.115 4.436 4.320 0.001 0.000 0.228 88 A C 1.779 179.448 177.584 0.142 0.000 1.275 88 A CA 0.164 52.267 52.037 0.111 0.000 0.875 88 A CB -1.432 17.603 19.000 0.057 0.000 0.925 88 A HN 1.044 nan 8.150 nan 0.000 0.493 89 H N -0.713 118.451 119.070 0.158 0.000 2.352 89 H HA -0.230 4.327 4.556 0.002 0.000 0.299 89 H C 1.741 177.139 175.328 0.116 0.000 1.097 89 H CA 2.169 58.324 56.048 0.179 0.000 1.311 89 H CB -0.233 29.610 29.762 0.135 0.000 1.377 89 H HN 0.613 nan 8.280 nan 0.000 0.504 90 F N 1.954 121.914 119.950 0.017 0.000 2.087 90 F HA -0.278 4.249 4.527 0.001 0.000 0.299 90 F C 2.448 178.154 175.800 -0.155 0.000 1.100 90 F CA 2.240 60.202 58.000 -0.063 0.000 1.226 90 F CB -0.347 38.634 39.000 -0.030 0.000 0.983 90 F HN 0.162 nan 8.300 nan 0.000 0.479 91 E N -0.568 119.494 120.200 -0.230 0.000 2.085 91 E HA -0.228 4.123 4.350 0.001 0.000 0.194 91 E C 1.944 178.223 176.600 -0.534 0.000 0.994 91 E CA 2.122 58.237 56.400 -0.475 0.000 0.801 91 E CB -0.488 28.851 29.700 -0.601 0.000 0.743 91 E HN 0.642 nan 8.360 nan 0.000 0.453 92 Y N -1.238 118.948 120.300 -0.190 0.000 2.420 92 Y HA -0.003 4.548 4.550 0.001 0.000 0.292 92 Y C 2.079 177.872 175.900 -0.178 0.000 1.119 92 Y CA 0.357 58.360 58.100 -0.161 0.000 1.229 92 Y CB -0.404 37.965 38.460 -0.151 0.000 1.026 92 Y HN -0.073 nan 8.280 nan 0.000 0.554 93 V N 0.032 119.825 119.914 -0.202 0.000 2.229 93 V HA -0.291 3.830 4.120 0.001 0.000 0.243 93 V C 2.570 178.620 176.094 -0.073 0.000 1.042 93 V CA 1.926 64.147 62.300 -0.131 0.000 1.000 93 V CB -1.405 30.268 31.823 -0.250 0.000 0.637 93 V HN 0.387 nan 8.190 nan 0.000 0.446 94 A N 0.359 123.012 122.820 -0.279 0.000 1.978 94 A HA -0.124 4.197 4.320 0.001 0.000 0.220 94 A C 2.296 179.816 177.584 -0.108 0.000 1.170 94 A CA 2.131 54.025 52.037 -0.238 0.000 0.636 94 A CB -1.169 17.507 19.000 -0.540 0.000 0.810 94 A HN 0.577 nan 8.150 nan 0.000 0.448 95 G N -0.634 108.091 108.800 -0.124 0.000 2.454 95 G HA2 0.106 4.067 3.960 0.001 0.000 0.214 95 G HA3 0.106 4.067 3.960 0.001 0.000 0.214 95 G C 1.531 176.447 174.900 0.027 0.000 1.217 95 G CA 0.945 46.018 45.100 -0.045 0.000 0.799 95 G HN 0.749 nan 8.290 nan 0.000 0.538 96 G N 0.585 109.445 108.800 0.101 0.000 2.564 96 G HA2 0.142 4.103 3.960 0.001 0.000 0.216 96 G HA3 0.142 4.103 3.960 0.001 0.000 0.216 96 G C 1.634 176.559 174.900 0.041 0.000 1.124 96 G CA 1.534 46.709 45.100 0.125 0.000 0.764 96 G HN 0.688 nan 8.290 nan 0.000 0.550 97 A N 0.241 123.101 122.820 0.065 0.000 1.887 97 A HA 0.242 4.562 4.320 0.001 0.000 0.210 97 A C 2.533 180.201 177.584 0.140 0.000 1.221 97 A CA 1.567 53.644 52.037 0.068 0.000 0.635 97 A CB -0.726 18.326 19.000 0.087 0.000 0.881 97 A HN 0.369 nan 8.150 nan 0.000 0.456 98 S N 0.606 116.401 115.700 0.158 0.000 2.359 98 S HA -0.246 4.225 4.470 0.001 0.000 0.224 98 S C 1.759 176.331 174.600 -0.047 0.000 1.035 98 S CA 2.167 60.386 58.200 0.030 0.000 1.018 98 S CB -0.660 62.407 63.200 -0.222 0.000 0.876 98 S HN 0.698 nan 8.310 nan 0.000 0.448 99 N N 0.308 118.987 118.700 -0.036 0.000 2.216 99 N HA 0.085 4.826 4.740 0.001 0.000 0.183 99 N C 2.035 177.531 175.510 -0.024 0.000 1.017 99 N CA 0.740 53.766 53.050 -0.040 0.000 0.861 99 N CB -0.584 37.887 38.487 -0.027 0.000 0.986 99 N HN 0.494 nan 8.380 nan 0.000 0.428 100 G N 1.676 110.465 108.800 -0.018 0.000 2.514 100 G HA2 -0.246 3.715 3.960 0.001 0.000 0.217 100 G HA3 -0.246 3.715 3.960 0.001 0.000 0.217 100 G C 1.426 176.316 174.900 -0.018 0.000 1.198 100 G CA 0.685 45.764 45.100 -0.035 0.000 0.780 100 G HN 0.131 nan 8.290 nan 0.000 0.565 101 L N 0.698 121.929 121.223 0.014 0.000 2.046 101 L HA -0.073 4.268 4.340 0.001 0.000 0.208 101 L C 3.459 180.342 176.870 0.022 0.000 1.077 101 L CA 1.079 55.941 54.840 0.037 0.000 0.747 101 L CB -0.447 41.685 42.059 0.122 0.000 0.896 101 L HN 0.327 nan 8.230 nan 0.000 0.432 102 A N -0.994 121.827 122.820 0.003 0.000 1.902 102 A HA -0.248 4.072 4.320 0.001 0.000 0.217 102 A C 2.536 180.109 177.584 -0.019 0.000 1.181 102 A CA 2.124 54.147 52.037 -0.023 0.000 0.623 102 A CB -0.724 18.237 19.000 -0.065 0.000 0.818 102 A HN 0.380 nan 8.150 nan 0.000 0.443 103 S N -0.658 115.030 115.700 -0.019 0.000 2.343 103 S HA -0.147 4.324 4.470 0.001 0.000 0.219 103 S C 1.944 176.537 174.600 -0.012 0.000 1.033 103 S CA 1.675 59.865 58.200 -0.017 0.000 1.014 103 S CB -0.611 62.578 63.200 -0.018 0.000 0.915 103 S HN 0.320 nan 8.310 nan 0.000 0.435 104 V N 2.409 122.317 119.914 -0.011 0.000 2.278 104 V HA -0.283 3.838 4.120 0.001 0.000 0.251 104 V C 2.838 178.930 176.094 -0.002 0.000 1.062 104 V CA 2.150 64.445 62.300 -0.008 0.000 1.038 104 V CB -1.447 30.370 31.823 -0.010 0.000 0.646 104 V HN 0.645 nan 8.190 nan 0.000 0.447 105 A N -0.836 121.984 122.820 -0.000 0.000 1.908 105 A HA -0.340 3.981 4.320 0.001 0.000 0.218 105 A C 2.267 179.851 177.584 -0.000 0.000 1.181 105 A CA 2.298 54.337 52.037 0.002 0.000 0.627 105 A CB -0.607 18.395 19.000 0.005 0.000 0.818 105 A HN 0.667 nan 8.150 nan 0.000 0.445 106 Q N -0.710 119.087 119.800 -0.005 0.000 2.167 106 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 106 Q C 0.998 176.996 176.000 -0.004 0.000 0.970 106 Q CA 1.814 57.614 55.803 -0.006 0.000 0.855 106 Q CB -0.109 28.623 28.738 -0.011 0.000 0.911 106 Q HN 0.622 nan 8.270 nan 0.000 0.438 107 D N -0.114 120.284 120.400 -0.003 0.000 2.162 107 D HA -0.092 4.548 4.640 0.001 0.000 0.205 107 D C 2.024 178.325 176.300 0.001 0.000 0.964 107 D CA 1.513 55.512 54.000 -0.002 0.000 0.847 107 D CB -0.258 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 -0.466 115.236 115.700 0.004 0.000 2.489 108 S HA 0.148 4.619 4.470 0.001 0.000 0.228 108 S C 1.926 176.532 174.600 0.009 0.000 0.995 108 S CA 1.037 59.242 58.200 0.008 0.000 0.934 108 S CB -0.080 63.128 63.200 0.013 0.000 0.771 108 S HN 0.330 nan 8.310 nan 0.000 0.522 109 G N 0.463 109.267 108.800 0.006 0.000 2.196 109 G HA2 -0.276 3.685 3.960 0.001 0.000 0.268 109 G HA3 -0.276 3.685 3.960 0.001 0.000 0.268 109 G C 0.150 175.056 174.900 0.010 0.000 0.975 109 G CA 0.389 45.493 45.100 0.006 0.000 0.648 109 G HN 0.803 nan 8.290 nan 0.000 0.538 110 V N 2.058 121.981 119.914 0.014 0.000 2.583 110 V HA 0.402 4.523 4.120 0.001 0.000 0.287 110 V C -1.458 174.645 176.094 0.015 0.000 1.051 110 V CA -1.379 60.934 62.300 0.020 0.000 1.010 110 V CB 1.303 33.144 31.823 0.031 0.000 0.988 110 V HN 0.104 nan 8.190 nan 0.000 0.478 111 P HA 0.203 nan 4.420 nan 0.000 0.271 111 P C -0.839 176.467 177.300 0.009 0.000 1.216 111 P CA 0.056 63.163 63.100 0.011 0.000 0.771 111 P CB 0.601 32.308 31.700 0.011 0.000 0.864 112 V N 2.923 122.845 119.914 0.013 0.000 2.487 112 V HA 0.617 4.738 4.120 0.001 0.000 0.298 112 V C 0.167 176.283 176.094 0.036 0.000 1.028 112 V CA -0.901 61.408 62.300 0.015 0.000 0.860 112 V CB 1.614 33.448 31.823 0.019 0.000 0.991 112 V HN 0.597 nan 8.190 nan 0.000 0.427 113 A N 4.303 127.136 122.820 0.022 0.000 2.274 113 A HA 0.671 4.992 4.320 0.001 0.000 0.309 113 A C -0.679 176.945 177.584 0.067 0.000 1.226 113 A CA -0.312 51.749 52.037 0.040 0.000 0.853 113 A CB 0.158 19.158 19.000 0.001 0.000 1.146 113 A HN 0.798 nan 8.150 nan 0.000 0.518 114 F N 3.756 123.685 119.950 -0.036 0.000 2.567 114 F HA 0.462 4.987 4.527 -0.004 0.000 0.352 114 F C 1.074 176.853 175.800 -0.034 0.000 1.229 114 F CA -0.317 57.661 58.000 -0.037 0.000 1.228 114 F CB 0.260 39.241 39.000 -0.032 0.000 1.568 114 F HN 0.514 nan 8.300 nan 0.000 0.634 115 G N 4.814 113.421 108.800 -0.321 0.000 4.198 115 G HA2 0.437 4.398 3.960 0.001 0.000 0.282 115 G HA3 0.437 4.398 3.960 0.001 0.000 0.282 115 G C -1.077 173.559 174.900 -0.439 0.000 1.262 115 G CA -0.281 44.648 45.100 -0.286 0.000 1.473 115 G HN 0.331 nan 8.290 nan 0.000 0.624 116 V N 1.677 121.102 119.914 -0.815 0.000 2.357 116 V HA 0.370 4.491 4.120 0.001 0.000 0.284 116 V C 0.355 176.251 176.094 -0.329 0.000 1.018 116 V CA -0.965 60.944 62.300 -0.653 0.000 0.841 116 V CB 1.517 32.786 31.823 -0.924 0.000 0.991 116 V HN 0.285 nan 8.190 nan 0.000 0.437 117 L N 4.692 125.826 121.223 -0.148 0.000 2.416 117 L HA 0.429 4.770 4.340 0.001 0.000 0.272 117 L C 0.489 177.378 176.870 0.032 0.000 1.161 117 L CA 0.195 55.019 54.840 -0.026 0.000 0.845 117 L CB 1.187 43.240 42.059 -0.010 0.000 1.119 117 L HN 0.834 nan 8.230 nan 0.000 0.464 118 T N -1.481 113.140 114.554 0.113 0.000 3.226 118 T HA 0.339 4.690 4.350 0.001 0.000 0.378 118 T C -0.043 174.804 174.700 0.246 0.000 1.380 118 T CA -0.833 61.401 62.100 0.224 0.000 1.396 118 T CB 0.600 69.604 68.868 0.226 0.000 1.044 118 T HN 0.666 nan 8.240 nan 0.000 0.586 119 T N -0.847 113.815 114.554 0.181 0.000 2.922 119 T HA 0.571 4.922 4.350 0.001 0.000 0.281 119 T C 0.558 175.227 174.700 -0.053 0.000 1.005 119 T CA -0.826 61.311 62.100 0.062 0.000 0.982 119 T CB 1.831 70.719 68.868 0.034 0.000 1.158 119 T HN 0.136 nan 8.240 nan 0.000 0.566 120 E N 0.232 120.375 120.200 -0.095 0.000 2.364 120 E HA 0.178 4.529 4.350 0.001 0.000 0.196 120 E C 0.793 177.324 176.600 -0.115 0.000 0.990 120 E CA 0.336 56.634 56.400 -0.170 0.000 0.886 120 E CB 0.397 30.015 29.700 -0.136 0.000 0.866 120 E HN 0.768 nan 8.360 nan 0.000 0.493 121 S N -0.678 114.985 115.700 -0.063 0.000 2.588 121 S HA 0.379 4.850 4.470 0.001 0.000 0.275 121 S C 0.742 175.329 174.600 -0.022 0.000 1.130 121 S CA -0.704 57.470 58.200 -0.043 0.000 0.855 121 S CB 1.022 64.200 63.200 -0.036 0.000 1.116 121 S HN -0.148 nan 8.310 nan 0.000 0.472 122 I N 1.200 121.757 120.570 -0.021 0.000 2.286 122 I HA -0.067 4.103 4.170 0.001 0.000 0.248 122 I C 2.652 178.772 176.117 0.005 0.000 1.115 122 I CA 1.777 63.071 61.300 -0.011 0.000 1.392 122 I CB -0.873 37.106 38.000 -0.035 0.000 1.065 122 I HN 0.957 nan 8.210 nan 0.000 0.418 123 E N 1.247 121.445 120.200 -0.003 0.000 2.049 123 E HA -0.299 4.052 4.350 0.001 0.000 0.198 123 E C 2.156 178.765 176.600 0.014 0.000 1.007 123 E CA 1.953 58.357 56.400 0.006 0.000 0.809 123 E CB -0.322 29.376 29.700 -0.002 0.000 0.749 123 E HN 0.577 nan 8.360 nan 0.000 0.450 124 Q N -0.418 119.387 119.800 0.008 0.000 2.119 124 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 124 Q C 2.264 178.278 176.000 0.023 0.000 0.972 124 Q CA 1.318 57.128 55.803 0.012 0.000 0.847 124 Q CB -0.240 28.501 28.738 0.005 0.000 0.903 124 Q HN 0.450 nan 8.270 nan 0.000 0.433 125 A N 1.362 124.199 122.820 0.028 0.000 1.883 125 A HA -0.191 4.130 4.320 0.001 0.000 0.217 125 A C 2.022 179.636 177.584 0.050 0.000 1.186 125 A CA 1.265 53.325 52.037 0.038 0.000 0.624 125 A CB -0.635 18.391 19.000 0.044 0.000 0.822 125 A HN 0.297 nan 8.150 nan 0.000 0.444 126 I N -0.022 120.586 120.570 0.063 0.000 2.335 126 I HA -0.244 3.926 4.170 0.001 0.000 0.251 126 I C 2.176 178.322 176.117 0.049 0.000 1.129 126 I CA 1.627 62.974 61.300 0.077 0.000 1.402 126 I CB -1.600 36.455 38.000 0.091 0.000 1.069 126 I HN 0.479 nan 8.210 nan 0.000 0.424 127 E N 0.821 121.042 120.200 0.036 0.000 2.150 127 E HA -0.162 4.188 4.350 0.001 0.000 0.193 127 E C 1.971 178.583 176.600 0.021 0.000 0.985 127 E CA 0.860 57.276 56.400 0.025 0.000 0.814 127 E CB 0.007 29.719 29.700 0.020 0.000 0.752 127 E HN 0.487 nan 8.360 nan 0.000 0.466 128 R N -0.524 119.989 120.500 0.022 0.000 2.362 128 R HA 0.222 4.563 4.340 0.001 0.000 0.227 128 R C 0.819 177.125 176.300 0.010 0.000 0.905 128 R CA 0.227 56.336 56.100 0.015 0.000 1.067 128 R CB 0.839 31.150 30.300 0.017 0.000 1.078 128 R HN -0.071 nan 8.270 nan 0.000 0.516 129 A N 0.609 123.438 122.820 0.015 0.000 2.708 129 A HA 0.452 4.773 4.320 0.001 0.000 0.293 129 A C 0.743 178.328 177.584 0.002 0.000 1.303 129 A CA 0.181 52.223 52.037 0.008 0.000 0.949 129 A CB 0.090 19.103 19.000 0.022 0.000 1.121 129 A HN 0.292 nan 8.150 nan 0.000 0.542 130 G N -0.640 108.162 108.800 0.002 0.000 2.245 130 G HA2 0.002 3.963 3.960 0.001 0.000 0.130 130 G HA3 0.002 3.963 3.960 0.001 0.000 0.130 130 G C 0.227 175.130 174.900 0.004 0.000 1.040 130 G CA 0.567 45.666 45.100 -0.001 0.000 0.713 130 G HN 1.380 nan 8.290 nan 0.000 0.488 131 T N -3.229 111.330 114.554 0.009 0.000 2.442 131 T HA 0.500 4.850 4.350 0.001 0.000 0.196 131 T C 1.571 176.277 174.700 0.010 0.000 0.744 131 T CA 0.670 62.777 62.100 0.011 0.000 1.320 131 T CB 0.387 69.266 68.868 0.018 0.000 1.899 131 T HN 0.061 nan 8.240 nan 0.000 0.464 132 K N 1.431 121.838 120.400 0.012 0.000 2.059 132 K HA -0.031 4.290 4.320 0.001 0.000 0.212 132 K C 1.838 178.444 176.600 0.009 0.000 1.050 132 K CA 1.774 58.067 56.287 0.010 0.000 0.927 132 K CB -0.586 31.920 32.500 0.011 0.000 0.714 132 K HN 0.594 nan 8.250 nan 0.000 0.447 133 A N 1.095 123.922 122.820 0.010 0.000 2.640 133 A HA 0.416 4.737 4.320 0.001 0.000 0.282 133 A C 0.703 178.293 177.584 0.008 0.000 1.357 133 A CA 0.341 52.384 52.037 0.010 0.000 0.946 133 A CB -0.697 18.310 19.000 0.013 0.000 1.065 133 A HN 0.435 nan 8.150 nan 0.000 0.541 134 G N 0.405 109.209 108.800 0.006 0.000 2.569 134 G HA2 -0.254 3.707 3.960 0.001 0.000 0.259 134 G HA3 -0.254 3.707 3.960 0.001 0.000 0.259 134 G C -0.218 174.683 174.900 0.001 0.000 1.263 134 G CA 0.053 45.155 45.100 0.003 0.000 0.928 134 G HN 0.839 nan 8.290 nan 0.000 0.572 135 N N 0.429 119.127 118.700 -0.004 0.000 2.617 135 N HA 0.267 5.008 4.740 0.001 0.000 0.263 135 N C 1.082 176.583 175.510 -0.015 0.000 1.074 135 N CA -0.485 52.559 53.050 -0.010 0.000 0.841 135 N CB 1.175 39.654 38.487 -0.013 0.000 1.221 135 N HN 0.561 nan 8.380 nan 0.000 0.529 136 K N 1.123 121.513 120.400 -0.016 0.000 2.281 136 K HA -0.090 4.230 4.320 0.001 0.000 0.203 136 K C 1.471 178.047 176.600 -0.041 0.000 1.046 136 K CA 1.114 57.387 56.287 -0.023 0.000 0.938 136 K CB 0.098 32.582 32.500 -0.025 0.000 0.737 136 K HN 0.614 nan 8.250 nan 0.000 0.458 137 G N 1.101 109.873 108.800 -0.047 0.000 2.453 137 G HA2 -0.257 3.704 3.960 0.001 0.000 0.215 137 G HA3 -0.257 3.704 3.960 0.001 0.000 0.215 137 G C 1.600 176.471 174.900 -0.049 0.000 1.201 137 G CA 0.982 46.046 45.100 -0.061 0.000 0.784 137 G HN 0.359 nan 8.290 nan 0.000 0.545 138 A N 0.461 123.260 122.820 -0.035 0.000 1.972 138 A HA -0.025 4.295 4.320 0.001 0.000 0.219 138 A C 2.163 179.734 177.584 -0.021 0.000 1.169 138 A CA 2.063 54.084 52.037 -0.027 0.000 0.635 138 A CB -0.413 18.575 19.000 -0.020 0.000 0.810 138 A HN 0.540 nan 8.150 nan 0.000 0.446 139 E N -0.086 120.103 120.200 -0.018 0.000 2.072 139 E HA -0.077 4.273 4.350 0.001 0.000 0.191 139 E C 2.093 178.688 176.600 -0.009 0.000 0.985 139 E CA 0.927 57.322 56.400 -0.009 0.000 0.801 139 E CB -0.241 29.457 29.700 -0.002 0.000 0.750 139 E HN 0.518 nan 8.360 nan 0.000 0.452 140 A N 1.244 124.052 122.820 -0.019 0.000 1.930 140 A HA -0.023 4.298 4.320 0.001 0.000 0.217 140 A C 2.387 179.956 177.584 -0.024 0.000 1.175 140 A CA 1.561 53.586 52.037 -0.020 0.000 0.627 140 A CB -0.670 18.302 19.000 -0.047 0.000 0.815 140 A HN 0.410 nan 8.150 nan 0.000 0.443 141 A N -0.488 122.312 122.820 -0.034 0.000 1.883 141 A HA -0.051 4.269 4.320 0.001 0.000 0.217 141 A C 2.025 179.598 177.584 -0.018 0.000 1.186 141 A CA 1.777 53.795 52.037 -0.032 0.000 0.624 141 A CB -0.555 18.423 19.000 -0.037 0.000 0.822 141 A HN 0.393 nan 8.150 nan 0.000 0.444 142 L N 0.383 121.598 121.223 -0.013 0.000 2.017 142 L HA -0.132 4.209 4.340 0.001 0.000 0.208 142 L C 3.001 179.870 176.870 -0.002 0.000 1.073 142 L CA 2.578 57.414 54.840 -0.007 0.000 0.745 142 L CB -1.299 40.757 42.059 -0.005 0.000 0.894 142 L HN 0.662 nan 8.230 nan 0.000 0.432 143 T N -3.599 110.955 114.554 0.000 0.000 2.881 143 T HA -0.124 4.227 4.350 0.001 0.000 0.270 143 T C 1.889 176.592 174.700 0.005 0.000 1.068 143 T CA 0.946 63.050 62.100 0.006 0.000 1.131 143 T CB -0.504 68.372 68.868 0.014 0.000 0.871 143 T HN 0.249 nan 8.240 nan 0.000 0.479 144 A N 2.284 125.104 122.820 -0.000 0.000 1.835 144 A HA 0.121 4.442 4.320 0.001 0.000 0.215 144 A C 2.416 180.000 177.584 0.001 0.000 1.199 144 A CA 1.522 53.558 52.037 -0.002 0.000 0.615 144 A CB -1.069 17.924 19.000 -0.012 0.000 0.838 144 A HN 0.508 nan 8.150 nan 0.000 0.444 145 L N -0.813 120.410 121.223 -0.001 0.000 1.963 145 L HA -0.303 4.037 4.340 0.001 0.000 0.220 145 L C 2.731 179.603 176.870 0.003 0.000 1.076 145 L CA 2.240 57.081 54.840 0.002 0.000 0.772 145 L CB -0.817 41.242 42.059 0.000 0.000 0.892 145 L HN 0.638 nan 8.230 nan 0.000 0.435 146 E N -0.330 119.871 120.200 0.003 0.000 2.114 146 E HA -0.297 4.054 4.350 0.001 0.000 0.199 146 E C 2.324 178.926 176.600 0.004 0.000 1.008 146 E CA 1.594 57.996 56.400 0.003 0.000 0.810 146 E CB 0.035 29.737 29.700 0.003 0.000 0.739 146 E HN 0.302 nan 8.360 nan 0.000 0.456 147 M N 0.269 119.872 119.600 0.005 0.000 2.117 147 M HA -0.138 4.342 4.480 0.001 0.000 0.262 147 M C 2.320 178.624 176.300 0.006 0.000 1.065 147 M CA 1.176 56.479 55.300 0.006 0.000 1.114 147 M CB -0.765 31.840 32.600 0.007 0.000 1.361 147 M HN 0.257 nan 8.290 nan 0.000 0.408 148 I N 0.670 121.244 120.570 0.008 0.000 2.113 148 I HA -0.395 3.776 4.170 0.001 0.000 0.242 148 I C 1.979 178.100 176.117 0.007 0.000 1.064 148 I CA 1.450 62.756 61.300 0.009 0.000 1.320 148 I CB -0.668 37.339 38.000 0.011 0.000 1.028 148 I HN 0.329 nan 8.210 nan 0.000 0.406 149 N N 0.386 119.089 118.700 0.005 0.000 2.142 149 N HA -0.109 4.632 4.740 0.001 0.000 0.186 149 N C 1.859 177.371 175.510 0.003 0.000 1.023 149 N CA 1.038 54.090 53.050 0.004 0.000 0.852 149 N CB -0.650 37.839 38.487 0.003 0.000 0.998 149 N HN 0.153 nan 8.380 nan 0.000 0.424 150 V N 1.491 121.407 119.914 0.003 0.000 2.332 150 V HA -0.202 3.918 4.120 0.001 0.000 0.248 150 V C 2.312 178.408 176.094 0.002 0.000 1.055 150 V CA 1.336 63.638 62.300 0.002 0.000 1.038 150 V CB -0.539 31.285 31.823 0.002 0.000 0.651 150 V HN 0.239 nan 8.190 nan 0.000 0.450 151 L N -0.418 120.807 121.223 0.003 0.000 2.007 151 L HA -0.167 4.174 4.340 0.001 0.000 0.205 151 L C 2.598 179.469 176.870 0.003 0.000 1.073 151 L CA 1.962 56.804 54.840 0.003 0.000 0.744 151 L CB -0.677 41.385 42.059 0.005 0.000 0.898 151 L HN 0.250 nan 8.230 nan 0.000 0.435 152 K N 0.671 121.073 120.400 0.003 0.000 2.207 152 K HA -0.243 4.078 4.320 0.001 0.000 0.208 152 K C 1.375 177.976 176.600 0.002 0.000 1.046 152 K CA 1.595 57.884 56.287 0.003 0.000 0.929 152 K CB -0.146 32.356 32.500 0.003 0.000 0.720 152 K HN 0.332 nan 8.250 nan 0.000 0.463 153 A N 1.135 123.956 122.820 0.001 0.000 2.324 153 A HA 0.243 4.563 4.320 0.001 0.000 0.240 153 A C 0.103 177.687 177.584 0.000 0.000 1.347 153 A CA 0.025 52.062 52.037 0.001 0.000 1.036 153 A CB -0.837 18.163 19.000 0.001 0.000 0.917 153 A HN 0.393 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.171 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