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 2ekd_1_B DATA FIRST_RESID 2 DATA SEQUENCE NSEKFFKLFR VGETVLVEYS GTSRAELLLY YIVNNSKLPI VVDDILDTYY DATA SEQUENCE EFYTRLKVAG FDVAPLENVQ VIKXGGTKDI GRVIGRLNIS KYVISEQEYX DATA SEQUENCE EIVSQLKDYP VINPVLGLHK LILLGNTFEN INVVKXVSNY VGREERIAFY DATA SEQUENCE FVNRNVIEKH SSPILDLLEE VVTSILEITD SGIIIKKSIK DEIAGKIVSP DATA SEQUENCE LL 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.539 175.510 0.049 0.000 1.280 2 N CA 0.000 53.103 53.050 0.088 0.000 0.885 2 N CB 0.000 38.519 38.487 0.054 0.000 1.341 3 S N 1.666 117.284 115.700 -0.138 0.000 2.368 3 S HA -0.247 4.223 4.470 -0.001 0.000 0.226 3 S C 1.430 175.781 174.600 -0.415 0.000 1.044 3 S CA 2.545 60.452 58.200 -0.489 0.000 1.062 3 S CB -0.258 62.654 63.200 -0.480 0.000 0.931 3 S HN 0.711 nan 8.310 nan 0.000 0.440 4 E N -0.301 119.849 120.200 -0.084 0.000 2.274 4 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 4 E C 1.909 178.577 176.600 0.113 0.000 0.996 4 E CA 0.752 57.228 56.400 0.126 0.000 0.840 4 E CB -0.090 29.720 29.700 0.185 0.000 0.772 4 E HN 0.318 nan 8.360 nan 0.000 0.491 5 K N 0.438 120.881 120.400 0.072 0.000 2.097 5 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 5 K C 1.844 178.511 176.600 0.112 0.000 1.050 5 K CA 0.966 57.308 56.287 0.091 0.000 0.938 5 K CB -0.503 32.051 32.500 0.091 0.000 0.718 5 K HN 0.242 nan 8.250 nan 0.000 0.442 6 F N 1.264 121.186 119.950 -0.048 0.000 2.102 6 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 6 F C 1.802 177.683 175.800 0.135 0.000 1.105 6 F CA 1.266 59.264 58.000 -0.004 0.000 1.239 6 F CB -0.348 38.641 39.000 -0.018 0.000 0.991 6 F HN -0.150 nan 8.300 nan 0.000 0.474 7 F N 0.873 120.958 119.950 0.225 0.000 2.333 7 F HA -0.120 4.406 4.527 -0.001 0.000 0.300 7 F C 2.094 177.953 175.800 0.100 0.000 1.083 7 F CA 0.820 58.958 58.000 0.232 0.000 1.395 7 F CB -1.173 37.986 39.000 0.265 0.000 1.056 7 F HN -0.081 nan 8.300 nan 0.000 0.529 8 K N 0.442 120.939 120.400 0.162 0.000 2.442 8 K HA -0.012 4.308 4.320 -0.001 0.000 0.198 8 K C 1.970 178.501 176.600 -0.114 0.000 1.042 8 K CA 0.559 56.876 56.287 0.050 0.000 0.958 8 K CB -0.635 31.888 32.500 0.038 0.000 0.766 8 K HN 0.364 nan 8.250 nan 0.000 0.474 9 L N -0.211 120.797 121.223 -0.359 0.000 2.465 9 L HA 0.008 4.348 4.340 -0.001 0.000 0.224 9 L C 0.151 176.488 176.870 -0.889 0.000 1.145 9 L CA 0.431 54.839 54.840 -0.721 0.000 0.834 9 L CB -0.098 41.276 42.059 -1.142 0.000 0.944 9 L HN -0.067 nan 8.230 nan 0.000 0.451 10 F N -1.395 118.543 119.950 -0.020 0.000 2.593 10 F HA 0.534 5.060 4.527 -0.001 0.000 0.320 10 F C 0.392 176.187 175.800 -0.007 0.000 1.060 10 F CA -1.092 56.894 58.000 -0.024 0.000 0.940 10 F CB 1.012 39.986 39.000 -0.043 0.000 1.268 10 F HN -0.320 nan 8.300 nan 0.000 0.475 11 R N 0.500 121.098 120.500 0.163 0.000 2.720 11 R HA 0.685 5.025 4.340 -0.001 0.000 0.272 11 R C -1.020 175.313 176.300 0.055 0.000 0.991 11 R CA -1.240 54.910 56.100 0.082 0.000 1.010 11 R CB 1.966 32.293 30.300 0.046 0.000 1.141 11 R HN 0.579 nan 8.270 nan 0.000 0.494 12 V N -0.307 119.625 119.914 0.031 0.000 2.763 12 V HA 0.362 4.482 4.120 -0.001 0.000 0.306 12 V C 1.141 177.229 176.094 -0.010 0.000 1.059 12 V CA 0.773 63.075 62.300 0.002 0.000 1.138 12 V CB 0.492 32.315 31.823 0.000 0.000 0.940 12 V HN 1.075 nan 8.190 nan 0.000 0.489 13 G N 2.050 110.832 108.800 -0.030 0.000 2.232 13 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.226 13 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.226 13 G C 0.131 175.012 174.900 -0.031 0.000 0.996 13 G CA 0.233 45.318 45.100 -0.026 0.000 0.626 13 G HN 0.897 nan 8.290 nan 0.000 0.509 14 E N 0.734 120.905 120.200 -0.048 0.000 2.408 14 E HA 0.449 4.799 4.350 -0.001 0.000 0.259 14 E C -0.425 176.098 176.600 -0.129 0.000 1.110 14 E CA 0.564 56.921 56.400 -0.071 0.000 0.929 14 E CB 0.603 30.269 29.700 -0.057 0.000 0.971 14 E HN 0.125 nan 8.360 nan 0.000 0.438 15 T N 1.608 116.097 114.554 -0.109 0.000 2.833 15 T HA 0.302 4.651 4.350 -0.001 0.000 0.297 15 T C -0.669 173.943 174.700 -0.147 0.000 1.015 15 T CA -0.557 61.493 62.100 -0.082 0.000 0.963 15 T CB 0.863 69.718 68.868 -0.021 0.000 0.955 15 T HN 0.092 nan 8.240 nan 0.000 0.449 16 V N 4.808 124.560 119.914 -0.270 0.000 2.370 16 V HA 0.437 4.557 4.120 -0.001 0.000 0.279 16 V C -0.184 175.891 176.094 -0.031 0.000 1.029 16 V CA -0.910 61.224 62.300 -0.276 0.000 0.870 16 V CB 1.422 32.795 31.823 -0.749 0.000 0.984 16 V HN 0.662 nan 8.190 nan 0.000 0.451 17 L N 7.075 128.304 121.223 0.009 0.000 2.260 17 L HA 0.502 4.842 4.340 -0.001 0.000 0.289 17 L C -0.224 176.684 176.870 0.062 0.000 1.057 17 L CA 0.311 55.187 54.840 0.061 0.000 0.811 17 L CB 1.338 43.406 42.059 0.014 0.000 1.184 17 L HN 0.464 nan 8.230 nan 0.000 0.429 18 V N 5.588 125.530 119.914 0.046 0.000 2.304 18 V HA 0.342 4.462 4.120 -0.001 0.000 0.269 18 V C 0.019 176.153 176.094 0.067 0.000 1.036 18 V CA -0.671 61.603 62.300 -0.042 0.000 0.840 18 V CB 0.668 32.203 31.823 -0.480 0.000 1.036 18 V HN 0.720 nan 8.190 nan 0.000 0.466 19 E N 5.202 125.448 120.200 0.077 0.000 2.227 19 E HA 0.596 4.946 4.350 -0.001 0.000 0.282 19 E C -1.077 175.604 176.600 0.136 0.000 1.015 19 E CA -0.407 56.025 56.400 0.053 0.000 0.823 19 E CB 1.625 31.333 29.700 0.014 0.000 1.081 19 E HN 0.746 nan 8.360 nan 0.000 0.396 20 Y N -0.554 119.761 120.300 0.026 0.000 2.689 20 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 20 Y C -0.601 175.302 175.900 0.004 0.000 1.190 20 Y CA -1.179 56.938 58.100 0.029 0.000 1.063 20 Y CB 0.923 39.429 38.460 0.077 0.000 1.294 20 Y HN 0.468 nan 8.280 nan 0.000 0.466 21 S N -0.814 115.014 115.700 0.213 0.000 2.751 21 S HA 0.611 5.081 4.470 -0.001 0.000 0.310 21 S C 0.872 175.594 174.600 0.204 0.000 1.128 21 S CA -0.420 57.829 58.200 0.083 0.000 0.931 21 S CB 1.141 64.366 63.200 0.041 0.000 1.177 21 S HN 1.442 nan 8.310 nan 0.000 0.530 22 G N 0.288 109.146 108.800 0.096 0.000 2.448 22 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.219 22 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.219 22 G C 1.220 176.152 174.900 0.054 0.000 1.127 22 G CA 1.297 46.450 45.100 0.088 0.000 0.766 22 G HN 1.059 nan 8.290 nan 0.000 0.552 23 T N -2.355 112.227 114.554 0.046 0.000 3.100 23 T HA 0.155 4.505 4.350 -0.001 0.000 0.253 23 T C 2.255 176.966 174.700 0.019 0.000 1.118 23 T CA 1.000 63.113 62.100 0.021 0.000 1.058 23 T CB 0.210 69.088 68.868 0.016 0.000 0.953 23 T HN 0.076 nan 8.240 nan 0.000 0.515 24 S N 1.724 117.454 115.700 0.051 0.000 2.423 24 S HA 0.079 4.549 4.470 -0.001 0.000 0.231 24 S C 0.748 175.330 174.600 -0.030 0.000 1.014 24 S CA 0.060 58.283 58.200 0.039 0.000 0.965 24 S CB -0.350 62.924 63.200 0.123 0.000 0.785 24 S HN 0.607 nan 8.310 nan 0.000 0.495 25 R N -0.372 120.078 120.500 -0.084 0.000 3.261 25 R HA -0.197 4.143 4.340 -0.001 0.000 0.257 25 R C 0.951 177.128 176.300 -0.205 0.000 1.014 25 R CA 0.343 56.347 56.100 -0.160 0.000 0.681 25 R CB -2.131 28.104 30.300 -0.108 0.000 1.155 25 R HN 0.453 nan 8.270 nan 0.000 0.424 26 A N 1.487 124.118 122.820 -0.315 0.000 2.024 26 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 26 A C 2.117 179.630 177.584 -0.117 0.000 1.164 26 A CA 1.695 53.572 52.037 -0.267 0.000 0.643 26 A CB -0.277 18.254 19.000 -0.782 0.000 0.806 26 A HN 0.679 nan 8.150 nan 0.000 0.451 27 E N 0.748 120.706 120.200 -0.404 0.000 2.267 27 E HA -0.195 4.155 4.350 -0.001 0.000 0.197 27 E C 1.783 178.310 176.600 -0.122 0.000 0.998 27 E CA 1.230 57.482 56.400 -0.246 0.000 0.830 27 E CB -0.689 28.732 29.700 -0.465 0.000 0.751 27 E HN 0.671 nan 8.360 nan 0.000 0.491 28 L N 0.011 121.142 121.223 -0.154 0.000 2.056 28 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 28 L C 2.691 179.594 176.870 0.055 0.000 1.078 28 L CA 0.790 55.561 54.840 -0.115 0.000 0.749 28 L CB -0.475 41.537 42.059 -0.078 0.000 0.901 28 L HN 0.153 nan 8.230 nan 0.000 0.433 29 L N -0.049 121.230 121.223 0.093 0.000 2.093 29 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 29 L C 2.294 179.323 176.870 0.265 0.000 1.085 29 L CA 1.471 56.407 54.840 0.159 0.000 0.755 29 L CB -0.512 41.659 42.059 0.187 0.000 0.904 29 L HN 0.124 nan 8.230 nan 0.000 0.435 30 L N -1.420 119.944 121.223 0.234 0.000 2.046 30 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 30 L C 2.366 179.280 176.870 0.072 0.000 1.077 30 L CA 1.906 56.756 54.840 0.017 0.000 0.747 30 L CB -1.023 40.911 42.059 -0.208 0.000 0.896 30 L HN 0.423 nan 8.230 nan 0.000 0.432 31 Y N -1.124 119.170 120.300 -0.009 0.000 2.145 31 Y HA -0.339 4.210 4.550 -0.001 0.000 0.286 31 Y C 2.573 178.512 175.900 0.064 0.000 1.145 31 Y CA 2.219 60.310 58.100 -0.016 0.000 1.148 31 Y CB -0.746 37.614 38.460 -0.168 0.000 0.981 31 Y HN 0.398 nan 8.280 nan 0.000 0.507 32 Y N 0.317 120.660 120.300 0.071 0.000 2.193 32 Y HA -0.298 4.251 4.550 -0.001 0.000 0.285 32 Y C 2.086 177.929 175.900 -0.094 0.000 1.166 32 Y CA 2.020 60.106 58.100 -0.022 0.000 1.181 32 Y CB -0.587 37.825 38.460 -0.081 0.000 0.976 32 Y HN 0.199 nan 8.280 nan 0.000 0.520 33 I N -1.329 119.212 120.570 -0.048 0.000 2.353 33 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 33 I C 2.030 178.148 176.117 0.002 0.000 1.119 33 I CA 1.038 62.328 61.300 -0.016 0.000 1.417 33 I CB -0.292 37.756 38.000 0.081 0.000 1.078 33 I HN 0.096 nan 8.210 nan 0.000 0.421 34 V N -0.064 119.793 119.914 -0.096 0.000 2.535 34 V HA -0.083 4.037 4.120 -0.001 0.000 0.246 34 V C 0.981 176.959 176.094 -0.194 0.000 1.045 34 V CA 0.625 62.852 62.300 -0.121 0.000 1.058 34 V CB -0.808 30.944 31.823 -0.118 0.000 0.689 34 V HN 0.398 nan 8.190 nan 0.000 0.461 35 N N 2.001 120.482 118.700 -0.364 0.000 2.447 35 N HA -0.045 4.695 4.740 -0.001 0.000 0.263 35 N C 0.389 175.797 175.510 -0.171 0.000 1.226 35 N CA 0.422 53.262 53.050 -0.351 0.000 0.906 35 N CB -0.418 37.774 38.487 -0.492 0.000 1.060 35 N HN 0.299 nan 8.380 nan 0.000 0.468 36 N N 0.244 118.886 118.700 -0.098 0.000 2.721 36 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 36 N C -0.914 174.584 175.510 -0.020 0.000 1.072 36 N CA 0.703 53.727 53.050 -0.044 0.000 0.710 36 N CB -1.434 37.034 38.487 -0.032 0.000 0.993 36 N HN 0.516 nan 8.380 nan 0.000 0.547 37 S N -0.440 115.256 115.700 -0.007 0.000 2.549 37 S HA 0.192 4.661 4.470 -0.001 0.000 0.283 37 S C 1.353 175.986 174.600 0.055 0.000 1.320 37 S CA -0.184 58.057 58.200 0.067 0.000 1.058 37 S CB 0.880 64.116 63.200 0.060 0.000 0.882 37 S HN 0.139 nan 8.310 nan 0.000 0.498 38 K N 3.294 123.752 120.400 0.096 0.000 2.228 38 K HA 0.281 4.601 4.320 -0.001 0.000 0.202 38 K C 0.194 176.811 176.600 0.029 0.000 1.051 38 K CA 0.792 57.117 56.287 0.063 0.000 0.960 38 K CB -0.132 32.423 32.500 0.090 0.000 0.743 38 K HN 0.529 nan 8.250 nan 0.000 0.458 39 L N 1.093 122.321 121.223 0.007 0.000 2.352 39 L HA 0.375 4.714 4.340 -0.001 0.000 0.269 39 L C -2.295 174.549 176.870 -0.043 0.000 1.034 39 L CA -2.687 52.135 54.840 -0.031 0.000 0.806 39 L CB 1.204 43.218 42.059 -0.075 0.000 1.244 39 L HN -0.201 nan 8.230 nan 0.000 0.447 40 P HA 0.095 nan 4.420 nan 0.000 0.268 40 P C -0.960 176.305 177.300 -0.057 0.000 1.205 40 P CA 0.038 63.108 63.100 -0.050 0.000 0.771 40 P CB 0.401 32.065 31.700 -0.061 0.000 0.858 41 I N 3.550 124.086 120.570 -0.058 0.000 2.354 41 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 41 I C -0.157 175.913 176.117 -0.079 0.000 0.989 41 I CA -0.589 60.671 61.300 -0.067 0.000 1.188 41 I CB 1.493 39.453 38.000 -0.066 0.000 1.342 41 I HN 0.039 nan 8.210 nan 0.000 0.457 42 V N 7.167 127.029 119.914 -0.087 0.000 2.443 42 V HA 0.364 4.483 4.120 -0.001 0.000 0.293 42 V C -0.090 175.914 176.094 -0.149 0.000 1.021 42 V CA -0.705 61.535 62.300 -0.101 0.000 0.848 42 V CB 2.427 34.211 31.823 -0.064 0.000 0.998 42 V HN 0.414 nan 8.190 nan 0.000 0.424 43 V N 3.884 123.663 119.914 -0.225 0.000 2.370 43 V HA 0.398 4.518 4.120 -0.001 0.000 0.279 43 V C -0.300 175.634 176.094 -0.267 0.000 1.029 43 V CA -0.610 61.483 62.300 -0.346 0.000 0.870 43 V CB 1.673 33.078 31.823 -0.696 0.000 0.984 43 V HN 0.777 nan 8.190 nan 0.000 0.451 44 D N 3.556 123.815 120.400 -0.235 0.000 2.347 44 D HA 0.209 4.849 4.640 -0.001 0.000 0.235 44 D C -0.380 175.804 176.300 -0.193 0.000 1.149 44 D CA -0.044 53.856 54.000 -0.167 0.000 0.850 44 D CB 1.459 42.147 40.800 -0.185 0.000 1.061 44 D HN 0.544 nan 8.370 nan 0.000 0.487 45 D N 2.930 123.249 120.400 -0.134 0.000 2.443 45 D HA 0.213 4.853 4.640 -0.001 0.000 0.221 45 D C -0.324 175.957 176.300 -0.031 0.000 1.097 45 D CA -0.479 53.469 54.000 -0.086 0.000 0.865 45 D CB 0.301 41.093 40.800 -0.014 0.000 1.034 45 D HN 0.260 nan 8.370 nan 0.000 0.511 46 I N 4.542 125.090 120.570 -0.036 0.000 2.342 46 I HA 0.165 4.334 4.170 -0.001 0.000 0.291 46 I C 0.835 176.957 176.117 0.008 0.000 1.010 46 I CA -0.807 60.484 61.300 -0.015 0.000 1.308 46 I CB 0.894 38.877 38.000 -0.028 0.000 1.400 46 I HN 0.415 nan 8.210 nan 0.000 0.488 47 L N 7.137 128.373 121.223 0.021 0.000 3.762 47 L HA -0.264 4.076 4.340 -0.001 0.000 0.460 47 L C -0.145 176.761 176.870 0.059 0.000 1.255 47 L CA 0.162 55.022 54.840 0.034 0.000 0.783 47 L CB -1.730 40.345 42.059 0.027 0.000 1.600 47 L HN 0.812 nan 8.230 nan 0.000 0.862 48 D N -1.715 118.727 120.400 0.070 0.000 2.751 48 D HA -0.199 4.440 4.640 -0.001 0.000 0.233 48 D C 1.268 177.689 176.300 0.201 0.000 1.149 48 D CA 1.433 55.504 54.000 0.119 0.000 0.682 48 D CB -0.690 40.150 40.800 0.067 0.000 1.068 48 D HN 0.613 nan 8.370 nan 0.000 0.429 49 T N -1.272 113.385 114.554 0.171 0.000 2.985 49 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 49 T C 1.521 176.386 174.700 0.275 0.000 1.076 49 T CA 0.493 62.729 62.100 0.226 0.000 1.135 49 T CB -0.035 68.921 68.868 0.145 0.000 0.890 49 T HN 0.316 nan 8.240 nan 0.000 0.480 50 Y N 1.121 121.436 120.300 0.025 0.000 2.242 50 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 50 Y C 2.081 178.076 175.900 0.158 0.000 1.137 50 Y CA 0.271 58.362 58.100 -0.015 0.000 1.181 50 Y CB -0.800 37.620 38.460 -0.066 0.000 0.989 50 Y HN 0.349 nan 8.280 nan 0.000 0.527 51 Y N 1.198 121.538 120.300 0.067 0.000 2.224 51 Y HA -0.216 4.334 4.550 -0.001 0.000 0.289 51 Y C 2.049 178.031 175.900 0.138 0.000 1.146 51 Y CA 2.231 60.343 58.100 0.021 0.000 1.182 51 Y CB -0.299 38.177 38.460 0.026 0.000 0.983 51 Y HN 0.279 nan 8.280 nan 0.000 0.524 52 E N -0.747 119.565 120.200 0.186 0.000 2.072 52 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 52 E C 1.934 178.575 176.600 0.069 0.000 0.985 52 E CA 1.279 57.742 56.400 0.104 0.000 0.801 52 E CB -0.440 29.416 29.700 0.261 0.000 0.750 52 E HN 0.427 nan 8.360 nan 0.000 0.452 53 F N 0.295 120.219 119.950 -0.044 0.000 2.134 53 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 53 F C 2.358 178.070 175.800 -0.146 0.000 1.097 53 F CA 1.127 59.080 58.000 -0.078 0.000 1.264 53 F CB -0.821 38.174 39.000 -0.009 0.000 1.001 53 F HN 0.062 nan 8.300 nan 0.000 0.479 54 Y N 1.353 121.573 120.300 -0.133 0.000 2.097 54 Y HA -0.329 4.221 4.550 -0.001 0.000 0.282 54 Y C 2.822 178.559 175.900 -0.271 0.000 1.152 54 Y CA 2.574 60.509 58.100 -0.275 0.000 1.136 54 Y CB -1.008 37.189 38.460 -0.439 0.000 0.975 54 Y HN 0.156 nan 8.280 nan 0.000 0.498 55 T N -1.673 112.670 114.554 -0.352 0.000 2.788 55 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 55 T C 1.985 176.499 174.700 -0.311 0.000 1.044 55 T CA 1.571 63.425 62.100 -0.410 0.000 1.139 55 T CB -0.451 68.145 68.868 -0.453 0.000 0.867 55 T HN 0.302 nan 8.240 nan 0.000 0.454 56 R N 0.487 120.830 120.500 -0.262 0.000 2.075 56 R HA 0.219 4.558 4.340 -0.001 0.000 0.232 56 R C 2.537 178.692 176.300 -0.242 0.000 1.126 56 R CA 1.071 57.035 56.100 -0.227 0.000 0.963 56 R CB -0.531 29.620 30.300 -0.248 0.000 0.858 56 R HN 0.397 nan 8.270 nan 0.000 0.435 57 L N 0.317 121.355 121.223 -0.310 0.000 2.093 57 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 57 L C 2.487 179.229 176.870 -0.213 0.000 1.085 57 L CA 1.299 55.916 54.840 -0.372 0.000 0.755 57 L CB -0.343 41.439 42.059 -0.463 0.000 0.904 57 L HN 0.167 nan 8.230 nan 0.000 0.435 58 K N 0.160 120.364 120.400 -0.327 0.000 2.026 58 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 58 K C 1.992 178.498 176.600 -0.156 0.000 1.048 58 K CA 1.429 57.541 56.287 -0.292 0.000 0.929 58 K CB 0.006 32.217 32.500 -0.482 0.000 0.713 58 K HN 0.056 nan 8.250 nan 0.000 0.439 59 V N 1.322 121.145 119.914 -0.152 0.000 2.407 59 V HA -0.209 3.911 4.120 -0.001 0.000 0.248 59 V C 2.284 178.345 176.094 -0.055 0.000 1.055 59 V CA 1.886 64.129 62.300 -0.095 0.000 1.049 59 V CB -0.669 31.097 31.823 -0.094 0.000 0.662 59 V HN 0.481 nan 8.190 nan 0.000 0.455 60 A N -0.468 122.341 122.820 -0.020 0.000 2.216 60 A HA 0.253 4.573 4.320 -0.001 0.000 0.214 60 A C 2.044 179.641 177.584 0.022 0.000 1.160 60 A CA 1.317 53.389 52.037 0.057 0.000 0.725 60 A CB -0.661 18.460 19.000 0.202 0.000 0.784 60 A HN 1.269 nan 8.150 nan 0.000 0.472 61 G N -2.773 106.020 108.800 -0.010 0.000 2.159 61 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.227 61 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.227 61 G C 0.015 174.821 174.900 -0.156 0.000 0.986 61 G CA 0.002 45.041 45.100 -0.101 0.000 0.651 61 G HN 0.288 nan 8.290 nan 0.000 0.523 62 F N 1.089 120.895 119.950 -0.240 0.000 2.440 62 F HA 0.472 4.999 4.527 -0.000 0.000 0.323 62 F C 0.947 176.645 175.800 -0.171 0.000 1.192 62 F CA 0.025 57.841 58.000 -0.307 0.000 1.252 62 F CB 0.574 39.211 39.000 -0.604 0.000 1.214 62 F HN 0.064 nan 8.300 nan 0.000 0.578 63 D N 0.775 121.248 120.400 0.122 0.000 2.380 63 D HA 0.214 4.853 4.640 -0.001 0.000 0.230 63 D C 0.512 176.981 176.300 0.281 0.000 1.154 63 D CA -0.310 53.784 54.000 0.157 0.000 0.859 63 D CB 0.839 41.735 40.800 0.160 0.000 1.045 63 D HN 0.301 nan 8.370 nan 0.000 0.495 64 V N 2.096 122.115 119.914 0.175 0.000 3.623 64 V HA 0.228 4.347 4.120 -0.001 0.000 0.271 64 V C 1.962 178.207 176.094 0.251 0.000 1.248 64 V CA 0.663 63.095 62.300 0.220 0.000 1.156 64 V CB -0.550 31.266 31.823 -0.012 0.000 0.870 64 V HN 0.492 nan 8.190 nan 0.000 0.453 65 A N 1.500 124.433 122.820 0.187 0.000 1.917 65 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 65 A C 0.648 178.307 177.584 0.125 0.000 1.182 65 A CA 2.388 54.510 52.037 0.141 0.000 0.633 65 A CB -1.863 17.198 19.000 0.102 0.000 0.819 65 A HN 0.624 nan 8.150 nan 0.000 0.448 66 P HA -0.109 nan 4.420 nan 0.000 0.218 66 P C 1.295 178.645 177.300 0.083 0.000 1.149 66 P CA 0.824 63.956 63.100 0.054 0.000 0.817 66 P CB -0.122 31.558 31.700 -0.033 0.000 0.785 67 L N -0.573 120.747 121.223 0.162 0.000 2.156 67 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 67 L C 2.121 179.100 176.870 0.182 0.000 1.095 67 L CA 1.316 56.298 54.840 0.236 0.000 0.770 67 L CB -0.889 41.352 42.059 0.303 0.000 0.914 67 L HN 0.059 nan 8.230 nan 0.000 0.439 68 E N -0.021 120.256 120.200 0.129 0.000 2.285 68 E HA -0.093 4.257 4.350 -0.001 0.000 0.194 68 E C 1.348 177.979 176.600 0.051 0.000 0.997 68 E CA 0.572 57.002 56.400 0.050 0.000 0.845 68 E CB -0.102 29.633 29.700 0.059 0.000 0.782 68 E HN 0.573 nan 8.360 nan 0.000 0.491 69 N N 1.405 120.141 118.700 0.060 0.000 2.424 69 N HA -0.007 4.733 4.740 -0.001 0.000 0.178 69 N C 0.869 176.393 175.510 0.023 0.000 1.060 69 N CA 0.156 53.226 53.050 0.034 0.000 0.901 69 N CB 0.647 39.150 38.487 0.027 0.000 0.979 69 N HN 0.032 nan 8.380 nan 0.000 0.451 70 V N 0.156 120.094 119.914 0.040 0.000 3.003 70 V HA 0.145 4.265 4.120 -0.001 0.000 0.305 70 V C 0.066 176.156 176.094 -0.006 0.000 1.078 70 V CA -0.723 61.580 62.300 0.005 0.000 1.083 70 V CB 0.919 32.736 31.823 -0.009 0.000 1.039 70 V HN 0.044 nan 8.190 nan 0.000 0.481 71 Q N 1.819 121.595 119.800 -0.041 0.000 2.259 71 Q HA 0.674 5.013 4.340 -0.001 0.000 0.246 71 Q C -0.931 175.027 176.000 -0.070 0.000 0.920 71 Q CA -0.584 55.191 55.803 -0.047 0.000 0.895 71 Q CB 1.906 30.608 28.738 -0.060 0.000 1.220 71 Q HN 0.731 nan 8.270 nan 0.000 0.439 72 V N 2.842 122.724 119.914 -0.053 0.000 2.876 72 V HA 0.479 4.599 4.120 -0.001 0.000 0.312 72 V C -0.566 175.501 176.094 -0.045 0.000 1.085 72 V CA -0.733 61.524 62.300 -0.071 0.000 0.945 72 V CB 2.079 33.888 31.823 -0.023 0.000 1.017 72 V HN 0.649 nan 8.190 nan 0.000 0.428 73 I N 3.682 124.226 120.570 -0.044 0.000 2.437 73 I HA 0.393 4.562 4.170 -0.001 0.000 0.279 73 I C 0.285 176.405 176.117 0.005 0.000 1.028 73 I CA -0.475 60.825 61.300 0.001 0.000 1.142 73 I CB 1.163 39.199 38.000 0.060 0.000 1.266 73 I HN 0.588 nan 8.210 nan 0.000 0.461 77 G N -2.200 106.608 108.800 0.012 0.000 2.781 77 G HA2 0.395 4.355 3.960 -0.001 0.000 0.683 77 G HA3 0.395 4.355 3.960 -0.001 0.000 0.683 77 G C 0.502 175.393 174.900 -0.015 0.000 1.390 77 G CA 0.716 45.817 45.100 0.002 0.000 0.850 77 G HN 2.341 nan 8.290 nan 0.000 0.557 78 T N -3.102 111.428 114.554 -0.040 0.000 3.192 78 T HA 0.438 4.788 4.350 -0.001 0.000 0.295 78 T C 0.276 174.921 174.700 -0.092 0.000 0.947 78 T CA 0.354 62.421 62.100 -0.055 0.000 0.916 78 T CB 0.267 69.103 68.868 -0.054 0.000 1.169 78 T HN 0.640 nan 8.240 nan 0.000 0.540 79 K N 2.637 122.967 120.400 -0.118 0.000 2.404 79 K HA 0.373 4.692 4.320 -0.001 0.000 0.257 79 K C -1.292 175.264 176.600 -0.074 0.000 1.026 79 K CA -0.720 55.458 56.287 -0.182 0.000 0.951 79 K CB 1.050 33.276 32.500 -0.458 0.000 1.203 79 K HN 0.209 nan 8.250 nan 0.000 0.446 80 D N 3.744 124.110 120.400 -0.056 0.000 2.325 80 D HA 0.181 4.821 4.640 -0.001 0.000 0.251 80 D C 0.043 176.310 176.300 -0.055 0.000 1.196 80 D CA 0.060 54.043 54.000 -0.029 0.000 0.866 80 D CB 1.054 41.838 40.800 -0.027 0.000 1.101 80 D HN 0.233 nan 8.370 nan 0.000 0.476 81 I N 1.359 121.901 120.570 -0.048 0.000 2.498 81 I HA 0.467 4.637 4.170 -0.001 0.000 0.290 81 I C 1.009 177.113 176.117 -0.022 0.000 1.032 81 I CA -0.147 61.034 61.300 -0.198 0.000 1.073 81 I CB 1.053 38.770 38.000 -0.472 0.000 1.251 81 I HN 0.578 nan 8.210 nan 0.000 0.426 82 G N 6.629 115.396 108.800 -0.056 0.000 2.728 82 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.294 82 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.294 82 G C -0.372 174.542 174.900 0.022 0.000 1.342 82 G CA -0.903 44.229 45.100 0.053 0.000 0.866 82 G HN 0.644 nan 8.290 nan 0.000 0.534 83 R N -0.130 120.382 120.500 0.019 0.000 2.609 83 R HA 0.373 4.713 4.340 -0.001 0.000 0.271 83 R C 0.493 176.789 176.300 -0.006 0.000 1.403 83 R CA -0.386 55.713 56.100 -0.001 0.000 1.138 83 R CB 0.389 30.683 30.300 -0.010 0.000 1.142 83 R HN 0.430 nan 8.270 nan 0.000 0.559 84 V N 5.334 125.246 119.914 -0.004 0.000 2.529 84 V HA -0.030 4.089 4.120 -0.001 0.000 0.292 84 V C 1.460 177.544 176.094 -0.018 0.000 1.028 84 V CA 0.489 62.784 62.300 -0.008 0.000 1.074 84 V CB 0.259 32.080 31.823 -0.004 0.000 0.958 84 V HN 0.719 nan 8.190 nan 0.000 0.481 85 I N 1.745 122.299 120.570 -0.025 0.000 4.154 85 I HA 0.707 4.877 4.170 -0.001 0.000 0.334 85 I C 0.716 176.814 176.117 -0.032 0.000 1.371 85 I CA 0.100 61.380 61.300 -0.034 0.000 1.110 85 I CB 0.637 38.608 38.000 -0.049 0.000 1.085 85 I HN 0.593 nan 8.210 nan 0.000 0.398 86 G N 1.316 110.104 108.800 -0.021 0.000 2.703 86 G HA2 0.682 4.642 3.960 -0.001 0.000 0.294 86 G HA3 0.682 4.642 3.960 -0.001 0.000 0.294 86 G C -1.483 173.420 174.900 0.005 0.000 1.451 86 G CA -0.947 44.146 45.100 -0.012 0.000 0.869 86 G HN 0.125 nan 8.290 nan 0.000 0.516 87 R N 1.210 121.717 120.500 0.012 0.000 2.625 87 R HA 0.353 4.693 4.340 -0.001 0.000 0.286 87 R C -0.614 175.701 176.300 0.026 0.000 1.406 87 R CA -0.586 55.523 56.100 0.016 0.000 1.052 87 R CB 1.629 31.933 30.300 0.007 0.000 1.203 87 R HN 0.351 nan 8.270 nan 0.000 0.502 88 L N 1.866 123.113 121.223 0.040 0.000 2.360 88 L HA 0.433 4.772 4.340 -0.001 0.000 0.271 88 L C 0.342 177.230 176.870 0.030 0.000 1.057 88 L CA -0.733 54.135 54.840 0.047 0.000 0.803 88 L CB 1.336 43.442 42.059 0.079 0.000 1.207 88 L HN 0.496 nan 8.230 nan 0.000 0.445 89 N N 1.601 120.315 118.700 0.024 0.000 2.495 89 N HA 0.517 5.256 4.740 -0.001 0.000 0.280 89 N C -0.968 174.546 175.510 0.007 0.000 1.168 89 N CA -0.704 52.352 53.050 0.010 0.000 0.978 89 N CB 1.787 40.276 38.487 0.003 0.000 1.191 89 N HN 0.386 nan 8.380 nan 0.000 0.497 90 I N 1.502 122.068 120.570 -0.006 0.000 2.405 90 I HA 0.135 4.305 4.170 -0.001 0.000 0.280 90 I C -0.277 175.793 176.117 -0.078 0.000 1.027 90 I CA -0.451 60.840 61.300 -0.016 0.000 1.161 90 I CB 0.859 38.868 38.000 0.015 0.000 1.300 90 I HN 0.434 nan 8.210 nan 0.000 0.463 91 S N 5.861 121.516 115.700 -0.075 0.000 2.437 91 S HA 0.447 4.917 4.470 -0.001 0.000 0.305 91 S C 0.325 174.843 174.600 -0.137 0.000 1.109 91 S CA -0.638 57.492 58.200 -0.116 0.000 1.099 91 S CB 1.525 64.690 63.200 -0.058 0.000 1.004 91 S HN 0.573 nan 8.310 nan 0.000 0.475 92 K N 1.518 121.754 120.400 -0.273 0.000 3.160 92 K HA -0.204 4.116 4.320 -0.001 0.000 0.280 92 K C -0.864 175.674 176.600 -0.103 0.000 1.154 92 K CA 0.975 57.134 56.287 -0.214 0.000 0.822 92 K CB -2.401 30.098 32.500 -0.002 0.000 1.239 92 K HN 1.048 nan 8.250 nan 0.000 0.489 93 Y N -3.325 116.992 120.300 0.028 0.000 3.929 93 Y HA -0.292 4.258 4.550 -0.001 0.000 0.225 93 Y C 0.451 176.354 175.900 0.006 0.000 1.200 93 Y CA 0.794 58.903 58.100 0.015 0.000 1.791 93 Y CB -2.217 36.253 38.460 0.018 0.000 1.561 93 Y HN 0.250 nan 8.280 nan 0.000 0.657 94 V N -1.975 117.983 119.914 0.074 0.000 3.012 94 V HA 0.839 4.959 4.120 -0.001 0.000 0.307 94 V C 0.233 176.343 176.094 0.026 0.000 1.166 94 V CA -1.317 61.012 62.300 0.048 0.000 0.974 94 V CB 2.452 34.292 31.823 0.029 0.000 1.040 94 V HN 0.379 nan 8.190 nan 0.000 0.428 95 I N 0.336 120.921 120.570 0.026 0.000 3.078 95 I HA 0.750 4.919 4.170 -0.001 0.000 0.318 95 I C 0.407 176.552 176.117 0.047 0.000 1.016 95 I CA -0.330 60.987 61.300 0.030 0.000 1.130 95 I CB 1.853 39.861 38.000 0.013 0.000 1.397 95 I HN 0.750 nan 8.210 nan 0.000 0.570 96 S N 1.298 117.039 115.700 0.069 0.000 2.411 96 S HA 0.108 4.578 4.470 -0.001 0.000 0.294 96 S C 0.872 175.556 174.600 0.140 0.000 1.115 96 S CA -0.466 57.783 58.200 0.082 0.000 1.071 96 S CB 0.296 63.537 63.200 0.068 0.000 0.967 96 S HN 0.853 nan 8.310 nan 0.000 0.488 97 E N 3.633 123.914 120.200 0.136 0.000 2.209 97 E HA -0.247 4.103 4.350 -0.001 0.000 0.196 97 E C 1.252 177.972 176.600 0.200 0.000 0.993 97 E CA 1.458 57.985 56.400 0.212 0.000 0.819 97 E CB 0.071 29.837 29.700 0.111 0.000 0.745 97 E HN 0.781 nan 8.360 nan 0.000 0.477 98 Q N 0.697 120.570 119.800 0.122 0.000 2.016 98 Q HA -0.138 4.202 4.340 -0.001 0.000 0.200 98 Q C 1.981 178.037 176.000 0.093 0.000 0.978 98 Q CA 1.860 57.717 55.803 0.090 0.000 0.833 98 Q CB -0.103 28.669 28.738 0.057 0.000 0.895 98 Q HN 0.359 nan 8.270 nan 0.000 0.427 99 E N -0.527 119.734 120.200 0.100 0.000 2.072 99 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 99 E C 0.291 176.954 176.600 0.104 0.000 0.985 99 E CA 0.374 56.825 56.400 0.085 0.000 0.801 99 E CB -0.160 29.589 29.700 0.081 0.000 0.750 99 E HN 0.236 nan 8.360 nan 0.000 0.452 103 I N 1.484 121.982 120.570 -0.121 0.000 2.494 103 I HA -0.072 4.097 4.170 -0.001 0.000 0.250 103 I C 2.286 178.296 176.117 -0.178 0.000 1.112 103 I CA 1.044 62.260 61.300 -0.142 0.000 1.438 103 I CB 0.155 38.064 38.000 -0.152 0.000 1.111 103 I HN 0.087 nan 8.210 nan 0.000 0.431 104 V N -1.129 118.622 119.914 -0.272 0.000 3.141 104 V HA -0.119 4.001 4.120 -0.001 0.000 0.265 104 V C 2.415 178.482 176.094 -0.045 0.000 1.126 104 V CA 1.527 63.712 62.300 -0.191 0.000 1.141 104 V CB -1.025 30.640 31.823 -0.263 0.000 0.743 104 V HN 0.479 nan 8.190 nan 0.000 0.492 105 S N 2.186 117.856 115.700 -0.049 0.000 2.419 105 S HA -0.316 4.153 4.470 -0.001 0.000 0.233 105 S C 1.952 176.536 174.600 -0.027 0.000 1.016 105 S CA 1.516 59.714 58.200 -0.003 0.000 0.974 105 S CB -0.791 62.401 63.200 -0.013 0.000 0.786 105 S HN 0.914 nan 8.310 nan 0.000 0.492 106 Q N 0.631 120.395 119.800 -0.060 0.000 2.488 106 Q HA 0.199 4.539 4.340 -0.001 0.000 0.211 106 Q C 0.354 176.283 176.000 -0.118 0.000 0.967 106 Q CA 0.260 56.018 55.803 -0.075 0.000 0.926 106 Q CB -0.514 28.182 28.738 -0.070 0.000 0.992 106 Q HN 0.512 nan 8.270 nan 0.000 0.506 107 L N 2.026 123.157 121.223 -0.152 0.000 2.326 107 L HA 0.258 4.598 4.340 -0.001 0.000 0.278 107 L C 0.557 177.111 176.870 -0.528 0.000 1.092 107 L CA -0.279 54.372 54.840 -0.316 0.000 0.810 107 L CB 1.130 42.994 42.059 -0.325 0.000 1.153 107 L HN 0.254 nan 8.230 nan 0.000 0.439 108 K N -0.483 119.577 120.400 -0.567 0.000 2.603 108 K HA 0.130 4.450 4.320 -0.001 0.000 0.195 108 K C -0.301 176.045 176.600 -0.424 0.000 1.213 108 K CA -0.219 55.767 56.287 -0.501 0.000 1.084 108 K CB 0.308 32.686 32.500 -0.204 0.000 0.981 108 K HN 0.527 nan 8.250 nan 0.000 0.577 109 D N 0.078 120.197 120.400 -0.468 0.000 2.342 109 D HA 0.010 4.650 4.640 -0.001 0.000 0.221 109 D C -0.222 175.985 176.300 -0.156 0.000 1.101 109 D CA -0.404 53.452 54.000 -0.241 0.000 0.837 109 D CB -0.312 40.386 40.800 -0.171 0.000 0.938 109 D HN 0.036 nan 8.370 nan 0.000 0.508 110 Y N 1.810 122.090 120.300 -0.034 0.000 2.960 110 Y HA 0.069 4.619 4.550 -0.000 0.000 0.345 110 Y C -1.227 174.657 175.900 -0.027 0.000 1.277 110 Y CA -1.587 56.493 58.100 -0.034 0.000 1.508 110 Y CB -0.661 37.782 38.460 -0.029 0.000 1.317 110 Y HN 0.060 nan 8.280 nan 0.000 0.639 111 P HA 0.366 nan 4.420 nan 0.000 0.281 111 P C -1.040 176.313 177.300 0.088 0.000 1.249 111 P CA -0.416 62.763 63.100 0.133 0.000 0.810 111 P CB 1.700 33.429 31.700 0.049 0.000 1.008 112 V N -0.621 119.345 119.914 0.086 0.000 2.914 112 V HA 0.522 4.641 4.120 -0.001 0.000 0.314 112 V C -0.290 175.785 176.094 -0.032 0.000 1.084 112 V CA -1.083 61.230 62.300 0.021 0.000 0.963 112 V CB 2.024 33.879 31.823 0.053 0.000 1.025 112 V HN 0.254 nan 8.190 nan 0.000 0.432 113 I N 3.553 124.078 120.570 -0.075 0.000 2.312 113 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 113 I C 0.260 176.379 176.117 0.003 0.000 1.031 113 I CA 0.264 61.526 61.300 -0.063 0.000 1.293 113 I CB 0.582 38.460 38.000 -0.203 0.000 1.403 113 I HN 0.933 nan 8.210 nan 0.000 0.484 114 N N 8.699 127.426 118.700 0.046 0.000 2.707 114 N HA 0.349 5.089 4.740 -0.001 0.000 0.235 114 N C -2.757 172.760 175.510 0.012 0.000 1.028 114 N CA -1.370 51.675 53.050 -0.008 0.000 0.906 114 N CB 1.422 39.877 38.487 -0.052 0.000 1.131 114 N HN 0.179 nan 8.380 nan 0.000 0.509 115 P HA 0.135 nan 4.420 nan 0.000 0.281 115 P C -0.912 176.274 177.300 -0.189 0.000 1.252 115 P CA -0.273 62.829 63.100 0.003 0.000 0.778 115 P CB 1.478 33.107 31.700 -0.120 0.000 0.895 116 V N 5.278 125.072 119.914 -0.200 0.000 2.378 116 V HA 0.357 4.477 4.120 -0.001 0.000 0.288 116 V C -0.004 176.013 176.094 -0.130 0.000 1.016 116 V CA -0.445 61.659 62.300 -0.326 0.000 0.840 116 V CB 1.029 32.368 31.823 -0.806 0.000 0.994 116 V HN 0.349 nan 8.190 nan 0.000 0.431 117 L N 3.860 124.975 121.223 -0.181 0.000 2.329 117 L HA 0.831 5.170 4.340 -0.001 0.000 0.279 117 L C 1.120 177.969 176.870 -0.035 0.000 1.014 117 L CA -0.295 54.464 54.840 -0.135 0.000 0.814 117 L CB 1.653 43.445 42.059 -0.444 0.000 1.257 117 L HN 0.836 nan 8.230 nan 0.000 0.424 118 G N 1.634 110.470 108.800 0.060 0.000 2.157 118 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.239 118 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.239 118 G C 0.500 175.264 174.900 -0.227 0.000 0.982 118 G CA 0.297 45.304 45.100 -0.155 0.000 0.650 118 G HN 0.574 nan 8.290 nan 0.000 0.527 119 L N 1.561 122.785 121.223 0.002 0.000 2.081 119 L HA -0.066 4.273 4.340 -0.001 0.000 0.212 119 L C 2.884 179.747 176.870 -0.012 0.000 1.080 119 L CA 3.020 57.895 54.840 0.059 0.000 0.754 119 L CB -0.448 41.746 42.059 0.225 0.000 0.893 119 L HN 0.655 nan 8.230 nan 0.000 0.433 120 H N -1.217 117.897 119.070 0.073 0.000 2.456 120 H HA -0.153 4.402 4.556 -0.001 0.000 0.296 120 H C 1.821 177.138 175.328 -0.018 0.000 1.079 120 H CA 1.364 57.422 56.048 0.017 0.000 1.322 120 H CB -0.462 29.302 29.762 0.002 0.000 1.388 120 H HN 0.424 nan 8.280 nan 0.000 0.538 121 K N 0.808 120.972 120.400 -0.393 0.000 2.026 121 K HA -0.029 4.291 4.320 -0.001 0.000 0.208 121 K C 2.644 179.151 176.600 -0.155 0.000 1.048 121 K CA 1.221 57.380 56.287 -0.213 0.000 0.929 121 K CB -0.015 32.363 32.500 -0.204 0.000 0.713 121 K HN 0.207 nan 8.250 nan 0.000 0.439 122 L N 0.956 122.110 121.223 -0.114 0.000 2.079 122 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 122 L C 2.365 179.132 176.870 -0.171 0.000 1.081 122 L CA 1.145 55.937 54.840 -0.080 0.000 0.752 122 L CB -0.434 41.635 42.059 0.016 0.000 0.896 122 L HN 0.205 nan 8.230 nan 0.000 0.433 123 I N -0.750 119.745 120.570 -0.124 0.000 2.353 123 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 123 I C 2.443 178.352 176.117 -0.347 0.000 1.119 123 I CA 0.790 62.020 61.300 -0.117 0.000 1.417 123 I CB -0.146 37.851 38.000 -0.004 0.000 1.078 123 I HN 0.225 nan 8.210 nan 0.000 0.421 124 L N 0.839 121.798 121.223 -0.439 0.000 2.083 124 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 124 L C 2.204 178.669 176.870 -0.676 0.000 1.083 124 L CA 1.802 56.181 54.840 -0.769 0.000 0.752 124 L CB -0.413 41.442 42.059 -0.340 0.000 0.899 124 L HN 0.139 nan 8.230 nan 0.000 0.433 125 L N -0.885 120.031 121.223 -0.512 0.000 2.217 125 L HA 0.079 4.419 4.340 -0.001 0.000 0.211 125 L C 1.400 177.791 176.870 -0.799 0.000 1.107 125 L CA 0.471 54.945 54.840 -0.610 0.000 0.783 125 L CB -0.871 40.742 42.059 -0.744 0.000 0.919 125 L HN 0.411 nan 8.230 nan 0.000 0.442 126 G N -0.616 107.776 108.800 -0.679 0.000 2.521 126 G HA2 0.350 4.309 3.960 -0.001 0.000 0.323 126 G HA3 0.350 4.309 3.960 -0.001 0.000 0.323 126 G C -0.643 174.296 174.900 0.066 0.000 1.211 126 G CA -0.588 44.326 45.100 -0.310 0.000 0.979 126 G HN 0.223 nan 8.290 nan 0.000 0.490 127 N N -1.656 117.132 118.700 0.146 0.000 2.418 127 N HA 0.246 4.986 4.740 -0.001 0.000 0.283 127 N C 1.221 176.819 175.510 0.148 0.000 1.267 127 N CA -0.011 53.131 53.050 0.153 0.000 0.975 127 N CB -0.209 38.367 38.487 0.148 0.000 1.167 127 N HN 0.253 nan 8.380 nan 0.000 0.581 128 T N -0.703 113.917 114.554 0.111 0.000 2.665 128 T HA -0.190 4.159 4.350 -0.001 0.000 0.268 128 T C 1.238 176.014 174.700 0.127 0.000 1.035 128 T CA 1.524 63.678 62.100 0.091 0.000 1.151 128 T CB -0.643 68.266 68.868 0.069 0.000 0.862 128 T HN 0.458 nan 8.240 nan 0.000 0.438 129 F N 1.959 121.932 119.950 0.038 0.000 2.095 129 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 129 F C 2.287 178.121 175.800 0.056 0.000 1.104 129 F CA 1.530 59.553 58.000 0.040 0.000 1.232 129 F CB -0.259 38.765 39.000 0.039 0.000 0.987 129 F HN 0.228 nan 8.300 nan 0.000 0.475 130 E N -0.343 119.964 120.200 0.178 0.000 2.208 130 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 130 E C 1.843 178.463 176.600 0.033 0.000 0.988 130 E CA 1.157 57.626 56.400 0.116 0.000 0.828 130 E CB -0.377 29.509 29.700 0.310 0.000 0.763 130 E HN 0.614 nan 8.360 nan 0.000 0.478 131 N N 0.720 119.443 118.700 0.039 0.000 2.188 131 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 131 N C 1.893 177.380 175.510 -0.037 0.000 1.018 131 N CA 0.633 53.695 53.050 0.019 0.000 0.858 131 N CB 0.002 38.522 38.487 0.055 0.000 0.989 131 N HN 0.087 nan 8.380 nan 0.000 0.426 132 I N 1.471 121.989 120.570 -0.086 0.000 2.286 132 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 132 I C 1.603 177.619 176.117 -0.168 0.000 1.115 132 I CA 0.857 62.079 61.300 -0.130 0.000 1.392 132 I CB -0.221 37.679 38.000 -0.167 0.000 1.065 132 I HN 0.184 nan 8.210 nan 0.000 0.418 133 N N 0.386 118.951 118.700 -0.225 0.000 2.309 133 N HA -0.095 4.645 4.740 -0.001 0.000 0.182 133 N C 1.895 177.350 175.510 -0.093 0.000 1.018 133 N CA 0.974 53.910 53.050 -0.189 0.000 0.876 133 N CB -0.213 38.144 38.487 -0.216 0.000 0.972 133 N HN 0.185 nan 8.380 nan 0.000 0.434 134 V N 0.693 120.574 119.914 -0.055 0.000 2.427 134 V HA -0.125 3.995 4.120 -0.001 0.000 0.248 134 V C 2.367 178.436 176.094 -0.040 0.000 1.051 134 V CA 0.997 63.286 62.300 -0.018 0.000 1.048 134 V CB -0.310 31.518 31.823 0.009 0.000 0.666 134 V HN 0.046 nan 8.190 nan 0.000 0.456 135 V N -0.578 119.298 119.914 -0.063 0.000 2.379 135 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 135 V C 1.628 177.665 176.094 -0.094 0.000 1.044 135 V CA 1.303 63.553 62.300 -0.083 0.000 1.036 135 V CB -0.435 31.341 31.823 -0.078 0.000 0.664 135 V HN 0.498 nan 8.190 nan 0.000 0.453 139 S N 0.944 116.580 115.700 -0.107 0.000 2.447 139 S HA -0.138 4.332 4.470 -0.001 0.000 0.233 139 S C 1.434 175.958 174.600 -0.126 0.000 1.006 139 S CA 1.840 59.978 58.200 -0.102 0.000 0.957 139 S CB -0.447 62.693 63.200 -0.100 0.000 0.773 139 S HN 0.546 nan 8.310 nan 0.000 0.507 140 N N 0.828 119.400 118.700 -0.214 0.000 2.364 140 N HA 0.012 4.752 4.740 -0.001 0.000 0.183 140 N C 0.568 175.797 175.510 -0.469 0.000 1.022 140 N CA 1.063 53.883 53.050 -0.383 0.000 0.883 140 N CB -0.392 37.752 38.487 -0.571 0.000 0.965 140 N HN 0.631 nan 8.380 nan 0.000 0.438 141 Y N -0.697 119.597 120.300 -0.010 0.000 2.442 141 Y HA 0.289 4.839 4.550 -0.000 0.000 0.250 141 Y C 0.577 176.475 175.900 -0.003 0.000 1.113 141 Y CA -0.492 57.615 58.100 0.012 0.000 1.273 141 Y CB 0.021 38.511 38.460 0.049 0.000 1.138 141 Y HN -0.290 nan 8.280 nan 0.000 0.522 142 V N 1.123 121.086 119.914 0.081 0.000 2.617 142 V HA 0.185 4.304 4.120 -0.001 0.000 0.304 142 V C 1.320 177.425 176.094 0.018 0.000 1.040 142 V CA 1.657 63.976 62.300 0.032 0.000 1.149 142 V CB 0.083 31.897 31.823 -0.016 0.000 0.914 142 V HN 0.736 nan 8.190 nan 0.000 0.487 143 G N 4.422 113.230 108.800 0.012 0.000 2.234 143 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 143 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 143 G C 0.335 175.235 174.900 -0.000 0.000 0.997 143 G CA 0.100 45.200 45.100 0.000 0.000 0.623 143 G HN 0.970 nan 8.290 nan 0.000 0.514 144 R N 1.205 121.717 120.500 0.020 0.000 2.413 144 R HA 0.459 4.799 4.340 -0.001 0.000 0.333 144 R C 0.720 176.994 176.300 -0.043 0.000 1.074 144 R CA 0.323 56.423 56.100 -0.001 0.000 0.982 144 R CB 0.305 30.633 30.300 0.047 0.000 0.981 144 R HN 0.379 nan 8.270 nan 0.000 0.452 145 E N 2.186 122.352 120.200 -0.057 0.000 2.510 145 E HA -0.180 4.169 4.350 -0.001 0.000 0.202 145 E C 0.386 176.923 176.600 -0.105 0.000 1.072 145 E CA 0.765 57.128 56.400 -0.062 0.000 0.883 145 E CB 0.175 29.848 29.700 -0.045 0.000 0.818 145 E HN 0.681 nan 8.360 nan 0.000 0.548 146 E N 0.590 120.672 120.200 -0.196 0.000 2.333 146 E HA -0.118 4.232 4.350 -0.001 0.000 0.198 146 E C 0.845 177.363 176.600 -0.138 0.000 1.007 146 E CA 0.770 56.955 56.400 -0.359 0.000 0.845 146 E CB 0.084 29.342 29.700 -0.738 0.000 0.766 146 E HN 0.124 nan 8.360 nan 0.000 0.507 147 R N -0.658 119.792 120.500 -0.082 0.000 2.756 147 R HA 0.334 4.674 4.340 -0.001 0.000 0.273 147 R C -1.533 174.728 176.300 -0.064 0.000 1.030 147 R CA -0.623 55.451 56.100 -0.043 0.000 0.887 147 R CB 0.057 30.342 30.300 -0.026 0.000 1.274 147 R HN -0.029 nan 8.270 nan 0.000 0.461 148 I N 1.479 121.995 120.570 -0.089 0.000 2.411 148 I HA 0.481 4.651 4.170 -0.001 0.000 0.284 148 I C -0.113 175.858 176.117 -0.243 0.000 1.012 148 I CA -0.971 60.216 61.300 -0.189 0.000 1.119 148 I CB 1.821 39.705 38.000 -0.193 0.000 1.261 148 I HN 0.789 nan 8.210 nan 0.000 0.448 149 A N 6.653 129.317 122.820 -0.260 0.000 2.310 149 A HA 0.751 5.071 4.320 -0.001 0.000 0.299 149 A C -1.071 176.309 177.584 -0.341 0.000 1.147 149 A CA -0.127 51.799 52.037 -0.185 0.000 0.818 149 A CB 0.300 19.287 19.000 -0.021 0.000 1.096 149 A HN 0.556 nan 8.150 nan 0.000 0.495 150 F N 1.643 121.582 119.950 -0.018 0.000 2.430 150 F HA 0.343 4.870 4.527 -0.000 0.000 0.362 150 F C -0.906 174.974 175.800 0.134 0.000 1.103 150 F CA -0.115 57.929 58.000 0.073 0.000 1.045 150 F CB 1.239 40.349 39.000 0.183 0.000 1.276 150 F HN 0.511 nan 8.300 nan 0.000 0.444 151 Y N 3.503 123.918 120.300 0.192 0.000 2.535 151 Y HA 0.280 4.830 4.550 -0.000 0.000 0.349 151 Y C -0.302 175.756 175.900 0.265 0.000 0.992 151 Y CA -0.758 57.470 58.100 0.213 0.000 1.248 151 Y CB -0.042 38.479 38.460 0.102 0.000 1.124 151 Y HN 0.332 nan 8.280 nan 0.000 0.520 152 F N 3.781 123.918 119.950 0.312 0.000 2.466 152 F HA 0.336 4.862 4.527 -0.001 0.000 0.363 152 F C 0.312 176.434 175.800 0.538 0.000 1.109 152 F CA -0.750 57.522 58.000 0.453 0.000 1.161 152 F CB 0.269 39.497 39.000 0.380 0.000 1.117 152 F HN 0.185 nan 8.300 nan 0.000 0.539 153 V N 1.764 121.953 119.914 0.458 0.000 2.656 153 V HA 0.501 4.620 4.120 -0.001 0.000 0.307 153 V C -0.353 175.394 176.094 -0.579 0.000 1.051 153 V CA -1.100 61.303 62.300 0.171 0.000 0.893 153 V CB 1.884 33.801 31.823 0.157 0.000 0.999 153 V HN 0.648 nan 8.190 nan 0.000 0.426 154 N N 3.694 121.766 118.700 -1.047 0.000 2.402 154 N HA 0.144 4.884 4.740 -0.001 0.000 0.259 154 N C 1.081 176.264 175.510 -0.545 0.000 1.167 154 N CA 0.278 52.609 53.050 -1.197 0.000 0.949 154 N CB 0.693 38.504 38.487 -1.126 0.000 1.212 154 N HN 0.946 nan 8.380 nan 0.000 0.493 155 R N 3.830 124.097 120.500 -0.388 0.000 2.112 155 R HA -0.217 4.123 4.340 -0.001 0.000 0.242 155 R C 0.985 177.213 176.300 -0.120 0.000 1.137 155 R CA 1.846 57.841 56.100 -0.176 0.000 0.944 155 R CB 0.011 30.245 30.300 -0.110 0.000 0.857 155 R HN 0.558 nan 8.270 nan 0.000 0.435 156 N N 0.060 118.688 118.700 -0.120 0.000 2.149 156 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 156 N C 1.834 177.318 175.510 -0.043 0.000 1.019 156 N CA 1.453 54.464 53.050 -0.065 0.000 0.857 156 N CB -0.436 38.018 38.487 -0.054 0.000 0.997 156 N HN 0.102 nan 8.380 nan 0.000 0.426 157 V N 1.824 121.692 119.914 -0.076 0.000 2.287 157 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 157 V C 2.266 178.383 176.094 0.039 0.000 1.053 157 V CA 1.349 63.640 62.300 -0.015 0.000 1.027 157 V CB -0.379 31.436 31.823 -0.015 0.000 0.646 157 V HN 0.245 nan 8.190 nan 0.000 0.447 158 I N -0.915 119.670 120.570 0.025 0.000 2.233 158 I HA -0.137 4.033 4.170 -0.001 0.000 0.243 158 I C 2.699 178.854 176.117 0.063 0.000 1.093 158 I CA 1.165 62.505 61.300 0.066 0.000 1.380 158 I CB -0.498 37.527 38.000 0.043 0.000 1.067 158 I HN 0.280 nan 8.210 nan 0.000 0.413 159 E N 1.709 121.922 120.200 0.021 0.000 2.049 159 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 159 E C 2.125 178.737 176.600 0.020 0.000 1.007 159 E CA 1.662 58.069 56.400 0.012 0.000 0.809 159 E CB -0.056 29.641 29.700 -0.004 0.000 0.749 159 E HN 0.474 nan 8.360 nan 0.000 0.450 160 K N -0.925 119.494 120.400 0.032 0.000 2.217 160 K HA -0.134 4.186 4.320 -0.001 0.000 0.202 160 K C 2.176 178.812 176.600 0.061 0.000 1.051 160 K CA 1.100 57.408 56.287 0.035 0.000 0.952 160 K CB -0.203 32.317 32.500 0.034 0.000 0.736 160 K HN 0.177 nan 8.250 nan 0.000 0.453 161 H N 0.175 119.241 119.070 -0.007 0.000 2.317 161 H HA 0.097 4.652 4.556 -0.000 0.000 0.304 161 H C -0.070 175.255 175.328 -0.007 0.000 1.067 161 H CA 1.145 57.190 56.048 -0.006 0.000 1.352 161 H CB 0.442 30.200 29.762 -0.007 0.000 1.398 161 H HN -0.034 nan 8.280 nan 0.000 0.510 162 S N -0.697 114.973 115.700 -0.051 0.000 2.511 162 S HA 0.241 4.710 4.470 -0.001 0.000 0.233 162 S C 0.582 175.170 174.600 -0.021 0.000 1.104 162 S CA -0.103 58.035 58.200 -0.104 0.000 1.129 162 S CB 0.744 63.874 63.200 -0.117 0.000 1.159 162 S HN 0.396 nan 8.310 nan 0.000 0.451 163 S N 4.660 120.344 115.700 -0.027 0.000 2.383 163 S HA 0.029 4.499 4.470 -0.001 0.000 0.229 163 S C -1.049 173.543 174.600 -0.013 0.000 1.030 163 S CA 1.614 59.805 58.200 -0.014 0.000 1.002 163 S CB -0.620 62.570 63.200 -0.016 0.000 0.829 163 S HN 0.653 nan 8.310 nan 0.000 0.467 164 P HA -0.015 nan 4.420 nan 0.000 0.218 164 P C 1.247 178.539 177.300 -0.013 0.000 1.149 164 P CA 0.727 63.817 63.100 -0.016 0.000 0.817 164 P CB -0.046 31.643 31.700 -0.019 0.000 0.785 165 I N -1.278 119.287 120.570 -0.008 0.000 2.394 165 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 165 I C 2.080 178.194 176.117 -0.005 0.000 1.136 165 I CA 1.105 62.404 61.300 -0.002 0.000 1.425 165 I CB -1.343 36.671 38.000 0.022 0.000 1.079 165 I HN 0.003 nan 8.210 nan 0.000 0.425 166 L N 0.952 122.175 121.223 -0.001 0.000 2.093 166 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 166 L C 2.058 178.919 176.870 -0.015 0.000 1.085 166 L CA 1.878 56.714 54.840 -0.005 0.000 0.755 166 L CB -0.719 41.338 42.059 -0.003 0.000 0.904 166 L HN 0.159 nan 8.230 nan 0.000 0.435 167 D N -0.518 119.874 120.400 -0.014 0.000 2.144 167 D HA -0.176 4.464 4.640 -0.001 0.000 0.199 167 D C 2.305 178.591 176.300 -0.023 0.000 0.984 167 D CA 1.449 55.439 54.000 -0.017 0.000 0.834 167 D CB 0.007 40.798 40.800 -0.014 0.000 0.955 167 D HN 0.375 nan 8.370 nan 0.000 0.465 168 L N 0.666 121.873 121.223 -0.027 0.000 2.046 168 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 168 L C 2.641 179.482 176.870 -0.049 0.000 1.077 168 L CA 0.486 55.304 54.840 -0.036 0.000 0.747 168 L CB -0.265 41.772 42.059 -0.037 0.000 0.896 168 L HN 0.062 nan 8.230 nan 0.000 0.432 169 L N -0.232 120.961 121.223 -0.050 0.000 2.046 169 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 169 L C 2.464 179.292 176.870 -0.069 0.000 1.077 169 L CA 1.509 56.306 54.840 -0.072 0.000 0.747 169 L CB -0.136 41.887 42.059 -0.060 0.000 0.896 169 L HN 0.307 nan 8.230 nan 0.000 0.432 170 E N -0.724 119.450 120.200 -0.044 0.000 2.268 170 E HA -0.262 4.088 4.350 -0.001 0.000 0.195 170 E C 1.832 178.413 176.600 -0.033 0.000 0.995 170 E CA 0.857 57.238 56.400 -0.033 0.000 0.836 170 E CB 0.074 29.763 29.700 -0.017 0.000 0.763 170 E HN 0.543 nan 8.360 nan 0.000 0.491 171 E N 0.808 120.986 120.200 -0.037 0.000 2.072 171 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 171 E C 2.176 178.750 176.600 -0.043 0.000 0.982 171 E CA 1.287 57.666 56.400 -0.034 0.000 0.803 171 E CB 0.271 29.952 29.700 -0.032 0.000 0.755 171 E HN 0.216 nan 8.360 nan 0.000 0.453 172 V N -0.086 119.792 119.914 -0.060 0.000 3.041 172 V HA 0.023 4.143 4.120 -0.001 0.000 0.260 172 V C 1.308 177.356 176.094 -0.076 0.000 1.105 172 V CA 0.496 62.754 62.300 -0.071 0.000 1.125 172 V CB -0.774 30.995 31.823 -0.089 0.000 0.730 172 V HN 0.124 nan 8.190 nan 0.000 0.479 173 V N -0.465 119.400 119.914 -0.081 0.000 3.083 173 V HA 0.504 4.623 4.120 -0.001 0.000 0.306 173 V C 1.553 177.622 176.094 -0.041 0.000 1.077 173 V CA 0.476 62.729 62.300 -0.077 0.000 1.073 173 V CB 0.689 32.460 31.823 -0.087 0.000 1.081 173 V HN 0.498 nan 8.190 nan 0.000 0.474 174 T N -1.571 112.964 114.554 -0.031 0.000 3.044 174 T HA 0.252 4.602 4.350 -0.001 0.000 0.255 174 T C 0.785 175.502 174.700 0.028 0.000 1.073 174 T CA 0.576 62.674 62.100 -0.004 0.000 1.125 174 T CB -0.010 68.858 68.868 0.000 0.000 0.908 174 T HN 0.692 nan 8.240 nan 0.000 0.480 175 S N 0.048 115.767 115.700 0.031 0.000 2.564 175 S HA 0.750 5.219 4.470 -0.001 0.000 0.274 175 S C -1.319 173.321 174.600 0.068 0.000 1.124 175 S CA -0.864 57.392 58.200 0.094 0.000 0.869 175 S CB 1.784 65.127 63.200 0.238 0.000 1.105 175 S HN 0.363 nan 8.310 nan 0.000 0.472 176 I N 2.606 123.234 120.570 0.098 0.000 2.534 176 I HA 0.444 4.613 4.170 -0.001 0.000 0.288 176 I C -1.265 174.925 176.117 0.122 0.000 1.077 176 I CA -0.507 60.842 61.300 0.082 0.000 1.051 176 I CB 1.574 39.604 38.000 0.050 0.000 1.234 176 I HN 0.303 nan 8.210 nan 0.000 0.425 177 L N 5.361 126.663 121.223 0.131 0.000 2.342 177 L HA 0.611 4.950 4.340 -0.001 0.000 0.271 177 L C -0.448 176.486 176.870 0.106 0.000 1.008 177 L CA -0.581 54.353 54.840 0.156 0.000 0.818 177 L CB 2.196 44.393 42.059 0.229 0.000 1.296 177 L HN 0.583 nan 8.230 nan 0.000 0.427 178 E N 2.804 123.064 120.200 0.099 0.000 2.244 178 E HA 0.404 4.754 4.350 -0.001 0.000 0.260 178 E C -1.188 175.461 176.600 0.082 0.000 0.884 178 E CA -0.583 55.865 56.400 0.080 0.000 0.777 178 E CB 1.562 31.298 29.700 0.059 0.000 1.197 178 E HN 0.481 nan 8.360 nan 0.000 0.416 179 I N 4.779 125.405 120.570 0.094 0.000 2.436 179 I HA 0.142 4.312 4.170 -0.001 0.000 0.289 179 I C 0.570 176.728 176.117 0.067 0.000 1.083 179 I CA 0.181 61.529 61.300 0.081 0.000 1.372 179 I CB 0.583 38.643 38.000 0.101 0.000 1.408 179 I HN 0.555 nan 8.210 nan 0.000 0.516 180 T N 0.263 114.844 114.554 0.045 0.000 2.888 180 T HA 0.283 4.632 4.350 -0.001 0.000 0.288 180 T C 0.650 175.363 174.700 0.021 0.000 1.063 180 T CA -0.800 61.320 62.100 0.034 0.000 1.010 180 T CB 2.007 70.893 68.868 0.029 0.000 1.214 180 T HN 0.420 nan 8.240 nan 0.000 0.533 181 D N 0.883 121.292 120.400 0.015 0.000 2.144 181 D HA -0.090 4.549 4.640 -0.001 0.000 0.199 181 D C 2.159 178.460 176.300 0.002 0.000 0.984 181 D CA 1.928 55.932 54.000 0.007 0.000 0.834 181 D CB -0.202 40.601 40.800 0.006 0.000 0.955 181 D HN 0.696 nan 8.370 nan 0.000 0.465 182 S N -0.746 114.957 115.700 0.005 0.000 2.558 182 S HA 0.376 4.846 4.470 -0.001 0.000 0.217 182 S C 1.026 175.627 174.600 0.001 0.000 0.975 182 S CA 0.395 58.597 58.200 0.002 0.000 0.912 182 S CB 0.946 64.149 63.200 0.005 0.000 0.776 182 S HN 0.364 nan 8.310 nan 0.000 0.526 183 G N 0.574 109.377 108.800 0.004 0.000 2.357 183 G HA2 0.218 4.178 3.960 -0.001 0.000 0.289 183 G HA3 0.218 4.178 3.960 -0.001 0.000 0.289 183 G C -1.624 173.289 174.900 0.022 0.000 1.302 183 G CA -0.930 44.172 45.100 0.003 0.000 0.936 183 G HN 0.294 nan 8.290 nan 0.000 0.513 184 I N 1.261 121.852 120.570 0.036 0.000 2.304 184 I HA 0.365 4.535 4.170 -0.001 0.000 0.291 184 I C 0.308 176.477 176.117 0.087 0.000 1.018 184 I CA -0.456 60.888 61.300 0.073 0.000 1.260 184 I CB 1.093 39.159 38.000 0.110 0.000 1.390 184 I HN 0.250 nan 8.210 nan 0.000 0.475 185 I N 7.137 127.754 120.570 0.079 0.000 2.371 185 I HA 0.211 4.380 4.170 -0.001 0.000 0.290 185 I C 0.173 176.345 176.117 0.093 0.000 1.028 185 I CA -0.301 61.042 61.300 0.071 0.000 1.345 185 I CB 0.961 38.994 38.000 0.054 0.000 1.407 185 I HN 0.430 nan 8.210 nan 0.000 0.501 186 I N 7.667 128.289 120.570 0.086 0.000 2.256 186 I HA 0.113 4.283 4.170 -0.001 0.000 0.294 186 I C 1.153 177.311 176.117 0.070 0.000 1.127 186 I CA -0.104 61.254 61.300 0.097 0.000 1.247 186 I CB 0.229 38.274 38.000 0.076 0.000 1.460 186 I HN 0.629 nan 8.210 nan 0.000 0.511 187 K N 3.932 124.374 120.400 0.071 0.000 2.103 187 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 187 K C 0.763 177.388 176.600 0.043 0.000 1.052 187 K CA 1.076 57.392 56.287 0.049 0.000 0.945 187 K CB 0.204 32.731 32.500 0.044 0.000 0.722 187 K HN 0.391 nan 8.250 nan 0.000 0.443 188 K N 0.062 120.495 120.400 0.055 0.000 2.502 188 K HA 0.298 4.618 4.320 -0.001 0.000 0.257 188 K C -1.675 174.963 176.600 0.065 0.000 0.938 188 K CA -0.547 55.768 56.287 0.046 0.000 0.819 188 K CB 2.304 34.825 32.500 0.034 0.000 1.333 188 K HN -0.064 nan 8.250 nan 0.000 0.434 189 S N 2.751 118.479 115.700 0.047 0.000 2.567 189 S HA 0.364 4.834 4.470 -0.001 0.000 0.270 189 S C 0.265 174.883 174.600 0.029 0.000 1.152 189 S CA -0.784 57.447 58.200 0.052 0.000 0.835 189 S CB 1.033 64.250 63.200 0.027 0.000 1.115 189 S HN 0.663 nan 8.310 nan 0.000 0.459 190 I N 1.350 121.938 120.570 0.030 0.000 2.617 190 I HA 0.057 4.227 4.170 -0.001 0.000 0.256 190 I C 0.503 176.620 176.117 -0.000 0.000 1.167 190 I CA 0.826 62.136 61.300 0.016 0.000 1.469 190 I CB 0.016 38.029 38.000 0.023 0.000 1.098 190 I HN 0.408 nan 8.210 nan 0.000 0.436 191 K N 1.570 121.962 120.400 -0.014 0.000 2.263 191 K HA 0.120 4.440 4.320 -0.001 0.000 0.282 191 K C -0.061 176.527 176.600 -0.019 0.000 1.089 191 K CA -0.201 56.071 56.287 -0.025 0.000 0.907 191 K CB 0.814 33.283 32.500 -0.052 0.000 1.148 191 K HN 0.017 nan 8.250 nan 0.000 0.470 192 D N 1.535 121.928 120.400 -0.011 0.000 2.351 192 D HA -0.183 4.457 4.640 -0.001 0.000 0.216 192 D C 1.300 177.595 176.300 -0.010 0.000 0.968 192 D CA 0.752 54.748 54.000 -0.007 0.000 0.899 192 D CB 0.232 41.029 40.800 -0.004 0.000 0.907 192 D HN 0.590 nan 8.370 nan 0.000 0.514 193 E N 0.704 120.895 120.200 -0.016 0.000 2.347 193 E HA -0.105 4.245 4.350 -0.001 0.000 0.196 193 E C 1.619 178.207 176.600 -0.019 0.000 1.008 193 E CA 0.665 57.055 56.400 -0.017 0.000 0.852 193 E CB 0.127 29.814 29.700 -0.021 0.000 0.783 193 E HN 0.574 nan 8.360 nan 0.000 0.505 194 I N -3.348 117.207 120.570 -0.025 0.000 4.227 194 I HA 0.394 4.563 4.170 -0.001 0.000 0.334 194 I C 0.665 176.778 176.117 -0.008 0.000 1.341 194 I CA -0.475 60.810 61.300 -0.025 0.000 1.123 194 I CB 0.417 38.382 38.000 -0.058 0.000 1.097 194 I HN -0.153 nan 8.210 nan 0.000 0.399 195 A N 1.967 124.785 122.820 -0.002 0.000 2.524 195 A HA 0.446 4.766 4.320 -0.001 0.000 0.250 195 A C 1.511 179.103 177.584 0.013 0.000 1.078 195 A CA 0.851 52.895 52.037 0.010 0.000 0.761 195 A CB -0.627 18.379 19.000 0.010 0.000 1.012 195 A HN 1.146 nan 8.150 nan 0.000 0.500 196 G N 1.700 110.513 108.800 0.021 0.000 2.176 196 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.253 196 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.253 196 G C 0.323 175.235 174.900 0.021 0.000 0.979 196 G CA 0.563 45.675 45.100 0.020 0.000 0.641 196 G HN 0.734 nan 8.290 nan 0.000 0.530 197 K N 0.199 120.612 120.400 0.021 0.000 2.098 197 K HA 0.723 5.043 4.320 -0.001 0.000 0.257 197 K C 0.404 177.024 176.600 0.033 0.000 0.999 197 K CA -0.621 55.679 56.287 0.021 0.000 0.924 197 K CB 1.285 33.793 32.500 0.013 0.000 1.028 197 K HN 0.312 nan 8.250 nan 0.000 0.466 198 I N 1.755 122.343 120.570 0.031 0.000 2.406 198 I HA 0.247 4.417 4.170 -0.001 0.000 0.290 198 I C -0.177 175.963 176.117 0.038 0.000 0.999 198 I CA -1.146 60.177 61.300 0.038 0.000 1.124 198 I CB 1.816 39.833 38.000 0.028 0.000 1.289 198 I HN 0.221 nan 8.210 nan 0.000 0.441 199 V N 1.716 121.663 119.914 0.054 0.000 2.864 199 V HA 0.621 4.741 4.120 -0.001 0.000 0.314 199 V C -0.124 175.985 176.094 0.025 0.000 1.073 199 V CA -0.477 61.855 62.300 0.053 0.000 0.956 199 V CB 1.867 33.750 31.823 0.100 0.000 1.023 199 V HN 0.681 nan 8.190 nan 0.000 0.435 200 S N 3.284 118.980 115.700 -0.006 0.000 2.060 200 S HA 0.406 4.875 4.470 -0.001 0.000 0.156 200 S C -1.443 173.088 174.600 -0.115 0.000 1.690 200 S CA -0.631 57.535 58.200 -0.057 0.000 1.238 200 S CB 0.901 64.075 63.200 -0.043 0.000 1.150 200 S HN 0.898 nan 8.310 nan 0.000 0.437 201 P HA -0.073 nan 4.420 nan 0.000 0.219 201 P C 0.969 177.937 177.300 -0.553 0.000 1.146 201 P CA 0.667 63.562 63.100 -0.342 0.000 0.808 201 P CB 0.188 31.571 31.700 -0.529 0.000 0.779 202 L N -1.243 119.670 121.223 -0.517 0.000 2.395 202 L HA 0.053 4.392 4.340 -0.001 0.000 0.218 202 L C 1.818 178.591 176.870 -0.163 0.000 1.130 202 L CA 0.514 55.110 54.840 -0.406 0.000 0.826 202 L CB -1.131 40.750 42.059 -0.297 0.000 0.941 202 L HN -0.087 nan 8.230 nan 0.000 0.451 203 L N 0.000 121.149 121.223 -0.123 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 203 L CA 0.000 54.806 54.840 -0.057 0.000 0.813 203 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502