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 2vw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASETFEFQA EITQLMSLII NTVYSNKEIF LRELISNASD ALDKIRYKSL DATA SEQUENCE SDPKQLETEP DLFIRITPKP EQKVLEIRDS GIGMTKAELI NNLGTIAKSG DATA SEQUENCE TKAFMEALSA GADVSMIGQF GVGFYSLFLV ADRVQVISKS NDDEQYIWES DATA SEQUENCE NAGGSFTVTL DEVNERIGRG TILRLFLKDD QLEYLEEKRI KEVIKRHSEF DATA SEQUENCE VAYPIQLVVT KEVE 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 A N 2.598 125.430 122.820 0.020 0.000 2.454 2 A HA 0.630 4.950 4.320 -0.001 0.000 0.260 2 A C 0.305 177.907 177.584 0.030 0.000 1.106 2 A CA 0.073 52.118 52.037 0.014 0.000 0.780 2 A CB 0.086 19.090 19.000 0.005 0.000 1.044 2 A HN 0.695 nan 8.150 nan 0.000 0.498 3 S N 1.971 117.681 115.700 0.017 0.000 2.584 3 S HA 0.275 4.745 4.470 -0.001 0.000 0.273 3 S C -0.018 174.567 174.600 -0.024 0.000 1.311 3 S CA -0.421 57.795 58.200 0.027 0.000 1.034 3 S CB 0.799 64.005 63.200 0.009 0.000 0.939 3 S HN 0.740 nan 8.310 nan 0.000 0.513 4 E N 1.123 121.315 120.200 -0.014 0.000 2.191 4 E HA 0.366 4.716 4.350 -0.001 0.000 0.278 4 E C -0.733 175.647 176.600 -0.367 0.000 0.972 4 E CA -0.440 55.838 56.400 -0.203 0.000 0.804 4 E CB 1.310 30.914 29.700 -0.161 0.000 1.110 4 E HN 0.409 nan 8.360 nan 0.000 0.394 5 T N 2.950 117.156 114.554 -0.580 0.000 2.824 5 T HA 0.514 4.863 4.350 -0.001 0.000 0.280 5 T C -0.848 173.265 174.700 -0.979 0.000 0.995 5 T CA -0.453 61.305 62.100 -0.570 0.000 1.009 5 T CB 0.326 68.994 68.868 -0.334 0.000 0.955 5 T HN 0.206 nan 8.240 nan 0.000 0.452 6 F N 0.945 120.483 119.950 -0.687 0.000 2.576 6 F HA 0.442 4.968 4.527 -0.001 0.000 0.313 6 F C 0.394 175.786 175.800 -0.680 0.000 1.078 6 F CA -1.265 56.270 58.000 -0.774 0.000 0.921 6 F CB 1.492 39.747 39.000 -1.242 0.000 1.232 6 F HN 0.279 nan 8.300 nan 0.000 0.459 7 E N 1.748 121.855 120.200 -0.156 0.000 2.283 7 E HA 0.242 4.592 4.350 -0.001 0.000 0.278 7 E C -0.824 175.845 176.600 0.114 0.000 1.027 7 E CA -0.441 55.953 56.400 -0.010 0.000 0.843 7 E CB 0.932 30.657 29.700 0.042 0.000 1.062 7 E HN 0.344 nan 8.360 nan 0.000 0.401 8 F N 1.536 121.649 119.950 0.270 0.000 2.518 8 F HA -0.036 4.490 4.527 -0.001 0.000 0.359 8 F C 1.447 177.358 175.800 0.185 0.000 1.118 8 F CA -0.046 58.151 58.000 0.329 0.000 1.287 8 F CB 0.511 39.676 39.000 0.276 0.000 1.132 8 F HN 0.294 nan 8.300 nan 0.000 0.587 9 Q N 2.897 122.917 119.800 0.365 0.000 2.349 9 Q HA 0.118 4.457 4.340 -0.001 0.000 0.287 9 Q C 0.818 176.923 176.000 0.175 0.000 1.044 9 Q CA 0.544 56.476 55.803 0.215 0.000 0.918 9 Q CB 1.270 30.105 28.738 0.162 0.000 1.242 9 Q HN 0.753 nan 8.270 nan 0.000 0.405 10 A N 4.086 126.971 122.820 0.109 0.000 1.948 10 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 10 A C 1.638 179.236 177.584 0.025 0.000 1.177 10 A CA 2.056 54.132 52.037 0.064 0.000 0.636 10 A CB -0.622 18.403 19.000 0.042 0.000 0.815 10 A HN 0.954 nan 8.150 nan 0.000 0.449 11 E N -0.470 119.744 120.200 0.024 0.000 2.150 11 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 11 E C 1.815 178.381 176.600 -0.057 0.000 0.985 11 E CA 1.116 57.509 56.400 -0.011 0.000 0.814 11 E CB -0.265 29.438 29.700 0.005 0.000 0.752 11 E HN 0.744 nan 8.360 nan 0.000 0.466 12 I N 0.837 121.380 120.570 -0.045 0.000 2.202 12 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 12 I C 2.350 178.298 176.117 -0.281 0.000 1.091 12 I CA 1.045 62.240 61.300 -0.175 0.000 1.368 12 I CB -0.413 37.575 38.000 -0.019 0.000 1.058 12 I HN 0.067 nan 8.210 nan 0.000 0.410 13 T N 0.423 114.870 114.554 -0.179 0.000 2.665 13 T HA -0.270 4.079 4.350 -0.001 0.000 0.268 13 T C 1.876 176.464 174.700 -0.187 0.000 1.035 13 T CA 1.568 63.538 62.100 -0.217 0.000 1.151 13 T CB -0.338 68.485 68.868 -0.076 0.000 0.862 13 T HN 0.418 nan 8.240 nan 0.000 0.438 14 Q N 0.075 119.800 119.800 -0.124 0.000 2.096 14 Q HA -0.096 4.244 4.340 -0.001 0.000 0.204 14 Q C 2.377 178.301 176.000 -0.127 0.000 0.982 14 Q CA 1.210 56.950 55.803 -0.105 0.000 0.850 14 Q CB -0.384 28.309 28.738 -0.075 0.000 0.901 14 Q HN 0.344 nan 8.270 nan 0.000 0.422 15 L N 0.215 121.346 121.223 -0.152 0.000 2.046 15 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 15 L C 2.098 178.878 176.870 -0.150 0.000 1.077 15 L CA 1.733 56.492 54.840 -0.135 0.000 0.747 15 L CB -0.266 41.682 42.059 -0.185 0.000 0.896 15 L HN 0.225 nan 8.230 nan 0.000 0.432 16 M N -1.429 118.012 119.600 -0.265 0.000 2.159 16 M HA -0.179 4.301 4.480 -0.001 0.000 0.263 16 M C 2.221 178.374 176.300 -0.244 0.000 1.063 16 M CA 1.739 56.847 55.300 -0.320 0.000 1.110 16 M CB -0.342 31.905 32.600 -0.588 0.000 1.374 16 M HN 0.239 nan 8.290 nan 0.000 0.411 17 S N 0.774 116.353 115.700 -0.201 0.000 2.368 17 S HA -0.050 4.420 4.470 -0.001 0.000 0.224 17 S C 1.869 176.407 174.600 -0.103 0.000 1.029 17 S CA 0.941 59.055 58.200 -0.142 0.000 0.988 17 S CB -0.337 62.793 63.200 -0.116 0.000 0.838 17 S HN 0.402 nan 8.310 nan 0.000 0.462 18 L N 0.886 122.054 121.223 -0.092 0.000 2.012 18 L HA -0.139 4.201 4.340 -0.001 0.000 0.210 18 L C 2.169 179.008 176.870 -0.051 0.000 1.073 18 L CA 1.497 56.293 54.840 -0.073 0.000 0.748 18 L CB -0.487 41.523 42.059 -0.082 0.000 0.891 18 L HN 0.350 nan 8.230 nan 0.000 0.431 19 I N -0.600 119.960 120.570 -0.016 0.000 2.286 19 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 19 I C 2.373 178.485 176.117 -0.009 0.000 1.104 19 I CA 1.147 62.467 61.300 0.033 0.000 1.397 19 I CB -0.059 38.021 38.000 0.133 0.000 1.072 19 I HN 0.159 nan 8.210 nan 0.000 0.417 20 I N 0.940 121.488 120.570 -0.036 0.000 2.252 20 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 20 I C 1.956 178.013 176.117 -0.100 0.000 1.102 20 I CA 1.407 62.678 61.300 -0.049 0.000 1.385 20 I CB -0.254 37.701 38.000 -0.075 0.000 1.064 20 I HN 0.326 nan 8.210 nan 0.000 0.414 21 N N -1.300 117.331 118.700 -0.114 0.000 2.463 21 N HA 0.018 4.758 4.740 -0.001 0.000 0.183 21 N C 1.654 177.040 175.510 -0.207 0.000 1.064 21 N CA 0.822 53.791 53.050 -0.136 0.000 0.879 21 N CB 0.266 38.706 38.487 -0.078 0.000 1.148 21 N HN 0.146 nan 8.380 nan 0.000 0.451 22 T N 0.579 115.035 114.554 -0.163 0.000 3.037 22 T HA 0.120 4.469 4.350 -0.001 0.000 0.252 22 T C 0.525 175.148 174.700 -0.128 0.000 1.073 22 T CA 0.033 62.076 62.100 -0.095 0.000 1.091 22 T CB 0.456 69.308 68.868 -0.027 0.000 0.935 22 T HN -0.026 nan 8.240 nan 0.000 0.488 23 V N 0.654 120.439 119.914 -0.215 0.000 2.435 23 V HA 0.479 4.599 4.120 -0.001 0.000 0.290 23 V C -0.355 175.604 176.094 -0.226 0.000 1.030 23 V CA -0.539 61.703 62.300 -0.096 0.000 0.881 23 V CB 1.326 33.163 31.823 0.024 0.000 0.983 23 V HN 0.410 nan 8.190 nan 0.000 0.445 24 Y N 3.900 124.223 120.300 0.038 0.000 2.535 24 Y HA 0.386 4.936 4.550 -0.001 0.000 0.264 24 Y C 1.439 177.369 175.900 0.051 0.000 1.087 24 Y CA 0.543 58.667 58.100 0.040 0.000 1.285 24 Y CB 0.810 39.287 38.460 0.029 0.000 1.200 24 Y HN 0.831 nan 8.280 nan 0.000 0.514 25 S N -1.267 114.551 115.700 0.197 0.000 2.806 25 S HA 0.364 4.834 4.470 -0.001 0.000 0.306 25 S C -0.201 174.468 174.600 0.116 0.000 1.167 25 S CA -0.585 57.702 58.200 0.145 0.000 0.847 25 S CB 1.199 64.477 63.200 0.131 0.000 1.216 25 S HN 0.153 nan 8.310 nan 0.000 0.532 26 N N 0.537 119.302 118.700 0.108 0.000 2.716 26 N HA -0.146 4.593 4.740 -0.001 0.000 0.250 26 N C 0.417 175.979 175.510 0.086 0.000 1.033 26 N CA 1.007 54.109 53.050 0.087 0.000 0.727 26 N CB -1.191 37.332 38.487 0.060 0.000 0.950 26 N HN 0.691 nan 8.380 nan 0.000 0.541 27 K N 0.043 120.521 120.400 0.130 0.000 2.283 27 K HA -0.161 4.158 4.320 -0.001 0.000 0.202 27 K C 1.612 178.313 176.600 0.167 0.000 1.048 27 K CA 1.389 57.758 56.287 0.137 0.000 0.948 27 K CB -0.021 32.566 32.500 0.145 0.000 0.742 27 K HN 0.672 nan 8.250 nan 0.000 0.458 28 E N 1.592 121.885 120.200 0.155 0.000 2.331 28 E HA -0.205 4.145 4.350 -0.001 0.000 0.199 28 E C 1.702 178.165 176.600 -0.229 0.000 1.008 28 E CA 1.092 57.497 56.400 0.008 0.000 0.843 28 E CB -0.651 29.140 29.700 0.152 0.000 0.761 28 E HN 0.459 nan 8.360 nan 0.000 0.507 29 I N -0.020 120.459 120.570 -0.151 0.000 2.700 29 I HA -0.143 4.026 4.170 -0.001 0.000 0.261 29 I C 2.268 178.260 176.117 -0.209 0.000 1.219 29 I CA 0.836 62.001 61.300 -0.226 0.000 1.463 29 I CB -1.010 36.908 38.000 -0.137 0.000 1.092 29 I HN 0.178 nan 8.210 nan 0.000 0.452 30 F N 0.726 120.560 119.950 -0.194 0.000 2.202 30 F HA -0.152 4.375 4.527 -0.000 0.000 0.301 30 F C 1.904 177.589 175.800 -0.192 0.000 1.082 30 F CA 1.413 59.291 58.000 -0.203 0.000 1.313 30 F CB -1.013 37.834 39.000 -0.255 0.000 1.024 30 F HN 0.194 nan 8.300 nan 0.000 0.495 31 L N 2.073 122.431 121.223 -1.442 0.000 2.072 31 L HA -0.049 4.291 4.340 -0.001 0.000 0.205 31 L C 2.949 179.550 176.870 -0.449 0.000 1.079 31 L CA 2.038 56.212 54.840 -1.110 0.000 0.752 31 L CB -0.946 40.465 42.059 -1.079 0.000 0.906 31 L HN 0.353 nan 8.230 nan 0.000 0.436 32 R N -0.866 119.431 120.500 -0.339 0.000 2.091 32 R HA -0.159 4.181 4.340 -0.001 0.000 0.238 32 R C 1.704 177.936 176.300 -0.114 0.000 1.136 32 R CA 1.553 57.559 56.100 -0.157 0.000 0.959 32 R CB -0.875 29.367 30.300 -0.097 0.000 0.856 32 R HN 0.344 nan 8.270 nan 0.000 0.437 33 E N 1.454 121.579 120.200 -0.126 0.000 2.051 33 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 33 E C 2.284 178.850 176.600 -0.057 0.000 0.991 33 E CA 1.209 57.567 56.400 -0.071 0.000 0.799 33 E CB -0.268 29.397 29.700 -0.058 0.000 0.748 33 E HN 0.455 nan 8.360 nan 0.000 0.449 34 L N 0.393 121.569 121.223 -0.078 0.000 2.141 34 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 34 L C 2.552 179.396 176.870 -0.044 0.000 1.094 34 L CA 0.662 55.474 54.840 -0.046 0.000 0.763 34 L CB -0.377 41.662 42.059 -0.033 0.000 0.908 34 L HN 0.077 nan 8.230 nan 0.000 0.437 35 I N -0.731 119.801 120.570 -0.063 0.000 2.252 35 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 35 I C 2.608 178.721 176.117 -0.008 0.000 1.102 35 I CA 0.998 62.278 61.300 -0.033 0.000 1.385 35 I CB -0.188 37.791 38.000 -0.036 0.000 1.064 35 I HN 0.160 nan 8.210 nan 0.000 0.414 36 S N 0.702 116.396 115.700 -0.011 0.000 2.368 36 S HA -0.173 4.297 4.470 -0.001 0.000 0.225 36 S C 1.668 176.265 174.600 -0.005 0.000 1.030 36 S CA 1.559 59.763 58.200 0.006 0.000 0.999 36 S CB -0.571 62.630 63.200 0.001 0.000 0.844 36 S HN 0.500 nan 8.310 nan 0.000 0.459 37 N N 1.443 120.132 118.700 -0.019 0.000 2.069 37 N HA -0.114 4.625 4.740 -0.001 0.000 0.191 37 N C 2.023 177.501 175.510 -0.052 0.000 1.031 37 N CA 1.047 54.078 53.050 -0.032 0.000 0.852 37 N CB -0.270 38.206 38.487 -0.018 0.000 1.018 37 N HN 0.399 nan 8.380 nan 0.000 0.423 38 A N 0.630 123.419 122.820 -0.052 0.000 1.877 38 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 38 A C 2.323 179.837 177.584 -0.118 0.000 1.186 38 A CA 1.769 53.753 52.037 -0.089 0.000 0.620 38 A CB -0.940 18.018 19.000 -0.071 0.000 0.822 38 A HN 0.281 nan 8.150 nan 0.000 0.443 39 S N -0.362 115.316 115.700 -0.036 0.000 2.359 39 S HA -0.258 4.211 4.470 -0.001 0.000 0.224 39 S C 1.866 176.477 174.600 0.019 0.000 1.035 39 S CA 2.079 60.306 58.200 0.046 0.000 1.018 39 S CB -0.530 62.774 63.200 0.173 0.000 0.876 39 S HN 0.657 nan 8.310 nan 0.000 0.448 40 D N 0.587 120.983 120.400 -0.006 0.000 2.123 40 D HA -0.052 4.587 4.640 -0.001 0.000 0.196 40 D C 2.000 178.260 176.300 -0.068 0.000 0.992 40 D CA 1.531 55.516 54.000 -0.024 0.000 0.833 40 D CB -0.465 40.312 40.800 -0.038 0.000 0.954 40 D HN 0.442 nan 8.370 nan 0.000 0.455 41 A N -0.235 122.519 122.820 -0.110 0.000 1.930 41 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 41 A C 2.389 179.867 177.584 -0.177 0.000 1.175 41 A CA 0.966 52.921 52.037 -0.135 0.000 0.627 41 A CB -0.721 18.191 19.000 -0.147 0.000 0.815 41 A HN 0.365 nan 8.150 nan 0.000 0.443 42 L N -0.583 120.468 121.223 -0.287 0.000 2.056 42 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 42 L C 2.067 178.810 176.870 -0.212 0.000 1.078 42 L CA 1.253 55.818 54.840 -0.458 0.000 0.749 42 L CB -0.568 40.802 42.059 -1.148 0.000 0.901 42 L HN 0.262 nan 8.230 nan 0.000 0.433 43 D N 0.351 120.732 120.400 -0.031 0.000 2.133 43 D HA -0.201 4.438 4.640 -0.001 0.000 0.195 43 D C 2.194 178.543 176.300 0.080 0.000 0.997 43 D CA 1.336 55.414 54.000 0.130 0.000 0.840 43 D CB -0.036 40.827 40.800 0.104 0.000 0.947 43 D HN 0.262 nan 8.370 nan 0.000 0.452 44 K N -0.237 120.167 120.400 0.008 0.000 2.057 44 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 44 K C 2.096 178.726 176.600 0.050 0.000 1.050 44 K CA 0.396 56.691 56.287 0.015 0.000 0.935 44 K CB -0.072 32.405 32.500 -0.038 0.000 0.715 44 K HN 0.050 nan 8.250 nan 0.000 0.439 45 I N 1.403 121.972 120.570 -0.002 0.000 2.353 45 I HA -0.191 3.979 4.170 -0.001 0.000 0.248 45 I C 2.290 178.427 176.117 0.033 0.000 1.119 45 I CA 1.212 62.511 61.300 -0.002 0.000 1.417 45 I CB -0.144 37.823 38.000 -0.055 0.000 1.078 45 I HN 0.008 nan 8.210 nan 0.000 0.421 46 R N -0.912 119.622 120.500 0.055 0.000 2.073 46 R HA -0.269 4.070 4.340 -0.001 0.000 0.234 46 R C 2.478 178.840 176.300 0.103 0.000 1.134 46 R CA 2.044 58.198 56.100 0.090 0.000 0.952 46 R CB -0.736 29.659 30.300 0.158 0.000 0.850 46 R HN 0.445 nan 8.270 nan 0.000 0.433 47 Y N 1.271 121.582 120.300 0.018 0.000 2.145 47 Y HA -0.243 4.306 4.550 -0.001 0.000 0.286 47 Y C 2.307 178.208 175.900 0.001 0.000 1.145 47 Y CA 2.137 60.243 58.100 0.010 0.000 1.148 47 Y CB -0.077 38.387 38.460 0.006 0.000 0.981 47 Y HN 0.018 nan 8.280 nan 0.000 0.507 48 K N -0.122 120.381 120.400 0.171 0.000 2.103 48 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 48 K C 2.231 178.820 176.600 -0.017 0.000 1.048 48 K CA 1.743 58.076 56.287 0.075 0.000 0.930 48 K CB -0.358 32.182 32.500 0.068 0.000 0.716 48 K HN 0.480 nan 8.250 nan 0.000 0.444 49 S N 0.537 116.226 115.700 -0.018 0.000 2.481 49 S HA -0.068 4.401 4.470 -0.001 0.000 0.231 49 S C 1.964 176.526 174.600 -0.062 0.000 0.996 49 S CA 0.499 58.681 58.200 -0.029 0.000 0.942 49 S CB -0.417 62.778 63.200 -0.009 0.000 0.768 49 S HN 0.298 nan 8.310 nan 0.000 0.520 50 L N 0.977 122.128 121.223 -0.121 0.000 2.013 50 L HA -0.096 4.244 4.340 -0.001 0.000 0.212 50 L C 2.442 179.236 176.870 -0.126 0.000 1.073 50 L CA 1.638 56.383 54.840 -0.158 0.000 0.753 50 L CB -0.559 41.316 42.059 -0.307 0.000 0.890 50 L HN 0.380 nan 8.230 nan 0.000 0.432 51 S N -2.672 112.952 115.700 -0.126 0.000 2.540 51 S HA 0.045 4.514 4.470 -0.001 0.000 0.222 51 S C 0.192 174.763 174.600 -0.048 0.000 1.008 51 S CA -0.141 58.010 58.200 -0.083 0.000 0.939 51 S CB 0.375 63.523 63.200 -0.086 0.000 0.865 51 S HN 0.265 nan 8.310 nan 0.000 0.499 52 D N 1.395 121.770 120.400 -0.043 0.000 2.552 52 D HA 0.244 4.883 4.640 -0.001 0.000 0.285 52 D C -2.114 174.175 176.300 -0.019 0.000 1.206 52 D CA -1.768 52.218 54.000 -0.023 0.000 0.826 52 D CB 1.143 41.935 40.800 -0.013 0.000 1.179 52 D HN 0.022 nan 8.370 nan 0.000 0.508 53 P HA -0.111 nan 4.420 nan 0.000 0.222 53 P C 1.112 178.408 177.300 -0.006 0.000 1.147 53 P CA 0.530 63.621 63.100 -0.014 0.000 0.790 53 P CB 0.560 32.252 31.700 -0.014 0.000 0.780 54 K N -0.114 120.283 120.400 -0.005 0.000 2.280 54 K HA -0.122 4.198 4.320 -0.001 0.000 0.202 54 K C 2.255 178.855 176.600 -0.000 0.000 1.047 54 K CA 0.821 57.108 56.287 -0.001 0.000 0.942 54 K CB -0.225 32.274 32.500 -0.001 0.000 0.739 54 K HN 0.161 nan 8.250 nan 0.000 0.457 55 Q N 0.580 120.379 119.800 -0.002 0.000 2.248 55 Q HA -0.153 4.186 4.340 -0.001 0.000 0.208 55 Q C 1.979 177.977 176.000 -0.004 0.000 0.984 55 Q CA 1.167 56.969 55.803 -0.003 0.000 0.875 55 Q CB -0.142 28.594 28.738 -0.003 0.000 0.910 55 Q HN 0.442 nan 8.270 nan 0.000 0.433 56 L N 0.226 121.448 121.223 -0.001 0.000 2.313 56 L HA -0.089 4.250 4.340 -0.001 0.000 0.214 56 L C 1.967 178.842 176.870 0.008 0.000 1.119 56 L CA 0.453 55.294 54.840 0.002 0.000 0.809 56 L CB -0.206 41.858 42.059 0.007 0.000 0.933 56 L HN 0.201 nan 8.230 nan 0.000 0.449 57 E N -0.095 120.110 120.200 0.008 0.000 2.265 57 E HA -0.198 4.152 4.350 -0.001 0.000 0.196 57 E C 2.005 178.614 176.600 0.015 0.000 0.996 57 E CA 1.716 58.123 56.400 0.012 0.000 0.832 57 E CB -0.073 29.633 29.700 0.010 0.000 0.756 57 E HN 0.587 nan 8.360 nan 0.000 0.491 58 T N -1.048 113.513 114.554 0.011 0.000 2.962 58 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 58 T C 0.803 175.516 174.700 0.021 0.000 1.088 58 T CA 0.981 63.089 62.100 0.013 0.000 1.127 58 T CB 0.160 69.032 68.868 0.007 0.000 0.883 58 T HN -0.047 nan 8.240 nan 0.000 0.493 59 E N 1.101 121.314 120.200 0.022 0.000 2.640 59 E HA 0.264 4.614 4.350 -0.001 0.000 0.360 59 E C -2.569 174.060 176.600 0.048 0.000 1.014 59 E CA -1.724 54.703 56.400 0.046 0.000 0.757 59 E CB 1.264 30.985 29.700 0.035 0.000 1.565 59 E HN -0.035 nan 8.360 nan 0.000 0.381 60 P HA 0.042 nan 4.420 nan 0.000 0.225 60 P C -0.408 176.942 177.300 0.083 0.000 1.156 60 P CA 0.466 63.600 63.100 0.057 0.000 0.787 60 P CB 0.372 32.100 31.700 0.048 0.000 0.802 61 D N 0.527 121.012 120.400 0.142 0.000 2.225 61 D HA 0.288 4.927 4.640 -0.001 0.000 0.248 61 D C 0.202 176.637 176.300 0.226 0.000 1.096 61 D CA -0.188 53.942 54.000 0.216 0.000 0.863 61 D CB 1.243 42.206 40.800 0.273 0.000 1.156 61 D HN 0.043 nan 8.370 nan 0.000 0.450 62 L N 3.640 124.967 121.223 0.172 0.000 2.265 62 L HA 0.499 4.838 4.340 -0.001 0.000 0.289 62 L C -0.505 176.453 176.870 0.146 0.000 1.033 62 L CA -0.770 54.081 54.840 0.019 0.000 0.814 62 L CB -0.116 41.979 42.059 0.059 0.000 1.203 62 L HN 0.331 nan 8.230 nan 0.000 0.423 63 F N 2.028 121.960 119.950 -0.030 0.000 2.713 63 F HA 0.704 5.231 4.527 -0.001 0.000 0.311 63 F C -1.238 174.545 175.800 -0.029 0.000 1.141 63 F CA -1.218 56.788 58.000 0.010 0.000 0.939 63 F CB 1.163 40.173 39.000 0.018 0.000 1.325 63 F HN 0.065 nan 8.300 nan 0.000 0.453 64 I N 2.382 123.085 120.570 0.221 0.000 2.404 64 I HA 0.564 4.734 4.170 -0.001 0.000 0.293 64 I C -0.608 175.669 176.117 0.267 0.000 0.992 64 I CA -0.737 60.645 61.300 0.138 0.000 1.149 64 I CB 2.055 40.102 38.000 0.079 0.000 1.315 64 I HN 0.737 nan 8.210 nan 0.000 0.446 65 R N 7.040 127.688 120.500 0.248 0.000 2.575 65 R HA 0.663 5.002 4.340 -0.001 0.000 0.293 65 R C -1.751 174.611 176.300 0.102 0.000 0.983 65 R CA -0.560 55.655 56.100 0.192 0.000 0.887 65 R CB 1.625 32.072 30.300 0.244 0.000 1.184 65 R HN 0.616 nan 8.270 nan 0.000 0.445 66 I N 3.402 124.010 120.570 0.064 0.000 2.362 66 I HA 0.301 4.470 4.170 -0.001 0.000 0.289 66 I C -0.515 175.623 176.117 0.035 0.000 0.994 66 I CA -0.656 60.672 61.300 0.046 0.000 1.158 66 I CB 2.359 40.382 38.000 0.038 0.000 1.315 66 I HN 0.557 nan 8.210 nan 0.000 0.451 67 T N 6.749 121.320 114.554 0.029 0.000 2.991 67 T HA 0.330 4.680 4.350 -0.001 0.000 0.347 67 T C -2.599 172.106 174.700 0.009 0.000 1.122 67 T CA -1.421 60.688 62.100 0.016 0.000 1.062 67 T CB 1.096 69.970 68.868 0.010 0.000 1.043 67 T HN 0.235 nan 8.240 nan 0.000 0.491 68 P HA 0.280 nan 4.420 nan 0.000 0.271 68 P C -0.534 176.765 177.300 -0.003 0.000 1.216 68 P CA -0.486 62.622 63.100 0.014 0.000 0.771 68 P CB 0.620 32.338 31.700 0.029 0.000 0.864 69 K N 4.302 124.692 120.400 -0.017 0.000 2.679 69 K HA 0.237 4.556 4.320 -0.001 0.000 0.188 69 K C -2.084 174.508 176.600 -0.014 0.000 1.055 69 K CA -1.507 54.768 56.287 -0.021 0.000 1.006 69 K CB 1.333 33.808 32.500 -0.043 0.000 1.317 69 K HN 0.211 nan 8.250 nan 0.000 0.584 70 P HA -0.234 nan 4.420 nan 0.000 0.216 70 P C 1.205 178.511 177.300 0.010 0.000 1.150 70 P CA 1.086 64.189 63.100 0.006 0.000 0.837 70 P CB 0.361 32.065 31.700 0.007 0.000 0.786 71 E N 0.020 120.226 120.200 0.010 0.000 2.085 71 E HA -0.257 4.093 4.350 -0.001 0.000 0.194 71 E C 1.422 178.038 176.600 0.027 0.000 0.994 71 E CA 1.278 57.689 56.400 0.018 0.000 0.801 71 E CB -0.194 29.516 29.700 0.017 0.000 0.743 71 E HN 0.217 nan 8.360 nan 0.000 0.453 72 Q N -0.032 119.782 119.800 0.023 0.000 2.360 72 Q HA 0.112 4.451 4.340 -0.001 0.000 0.202 72 Q C -0.408 175.620 176.000 0.047 0.000 0.915 72 Q CA 0.133 55.963 55.803 0.044 0.000 0.943 72 Q CB 0.421 29.175 28.738 0.026 0.000 1.064 72 Q HN 0.131 nan 8.270 nan 0.000 0.511 73 K N -0.440 119.975 120.400 0.024 0.000 3.148 73 K HA -0.170 4.150 4.320 -0.001 0.000 0.267 73 K C -1.188 175.396 176.600 -0.028 0.000 0.996 73 K CA 0.135 56.435 56.287 0.021 0.000 0.737 73 K CB -1.844 30.690 32.500 0.056 0.000 1.308 73 K HN 0.016 nan 8.250 nan 0.000 0.470 74 V N 1.182 121.040 119.914 -0.093 0.000 2.604 74 V HA 0.514 4.633 4.120 -0.001 0.000 0.305 74 V C -0.589 175.428 176.094 -0.129 0.000 1.043 74 V CA -0.971 61.197 62.300 -0.221 0.000 0.888 74 V CB 1.818 33.422 31.823 -0.366 0.000 0.995 74 V HN 0.243 nan 8.190 nan 0.000 0.429 75 L N 4.550 125.696 121.223 -0.128 0.000 2.325 75 L HA 0.614 4.954 4.340 -0.001 0.000 0.281 75 L C -0.290 176.542 176.870 -0.063 0.000 1.004 75 L CA 0.164 54.977 54.840 -0.045 0.000 0.823 75 L CB 1.630 43.708 42.059 0.033 0.000 1.236 75 L HN 0.684 nan 8.230 nan 0.000 0.415 76 E N 5.048 125.227 120.200 -0.036 0.000 2.166 76 E HA 0.492 4.842 4.350 -0.001 0.000 0.275 76 E C -1.207 175.401 176.600 0.014 0.000 0.941 76 E CA -0.593 55.793 56.400 -0.024 0.000 0.784 76 E CB 2.083 31.768 29.700 -0.024 0.000 1.115 76 E HN 0.440 nan 8.360 nan 0.000 0.399 77 I N 3.081 123.662 120.570 0.017 0.000 2.382 77 I HA 0.286 4.455 4.170 -0.001 0.000 0.285 77 I C -0.134 175.996 176.117 0.022 0.000 1.007 77 I CA -0.275 61.040 61.300 0.025 0.000 1.142 77 I CB 1.244 39.255 38.000 0.019 0.000 1.289 77 I HN 0.274 nan 8.210 nan 0.000 0.453 78 R N 4.774 125.297 120.500 0.039 0.000 2.589 78 R HA 0.691 5.031 4.340 -0.001 0.000 0.293 78 R C -1.452 174.834 176.300 -0.023 0.000 0.963 78 R CA -0.541 55.578 56.100 0.032 0.000 0.905 78 R CB 1.531 31.893 30.300 0.103 0.000 1.144 78 R HN 0.792 nan 8.270 nan 0.000 0.459 79 D N 0.193 120.514 120.400 -0.131 0.000 2.547 79 D HA 0.172 4.812 4.640 -0.001 0.000 0.231 79 D C -0.685 175.343 176.300 -0.453 0.000 1.099 79 D CA -0.857 52.960 54.000 -0.305 0.000 0.901 79 D CB 2.072 42.728 40.800 -0.241 0.000 1.478 79 D HN 0.362 nan 8.370 nan 0.000 0.471 80 S N -0.232 115.026 115.700 -0.737 0.000 2.526 80 S HA 0.456 4.925 4.470 -0.001 0.000 0.247 80 S C 0.906 175.286 174.600 -0.366 0.000 1.076 80 S CA -0.623 57.228 58.200 -0.582 0.000 1.105 80 S CB -0.265 62.461 63.200 -0.791 0.000 0.793 80 S HN 0.662 nan 8.310 nan 0.000 0.458 81 G N 1.303 109.916 108.800 -0.312 0.000 2.489 81 G HA2 0.404 4.364 3.960 -0.001 0.000 0.271 81 G HA3 0.404 4.364 3.960 -0.001 0.000 0.271 81 G C 0.767 175.572 174.900 -0.158 0.000 1.427 81 G CA -0.563 44.392 45.100 -0.241 0.000 1.057 81 G HN 0.405 nan 8.290 nan 0.000 0.532 82 I N -0.176 120.321 120.570 -0.123 0.000 2.361 82 I HA 0.104 4.273 4.170 -0.001 0.000 0.251 82 I C 1.466 177.539 176.117 -0.074 0.000 1.133 82 I CA 1.692 62.942 61.300 -0.082 0.000 1.413 82 I CB -0.465 37.495 38.000 -0.066 0.000 1.073 82 I HN 0.972 nan 8.210 nan 0.000 0.424 83 G N 0.656 109.403 108.800 -0.088 0.000 2.828 83 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.463 83 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.463 83 G C -0.532 174.325 174.900 -0.071 0.000 1.394 83 G CA -0.143 44.914 45.100 -0.071 0.000 0.862 83 G HN 0.270 nan 8.290 nan 0.000 0.540 84 M N 0.843 120.407 119.600 -0.061 0.000 2.386 84 M HA 0.488 4.968 4.480 -0.001 0.000 0.293 84 M C 0.716 176.992 176.300 -0.040 0.000 1.120 84 M CA -0.378 54.876 55.300 -0.076 0.000 0.909 84 M CB 2.632 35.154 32.600 -0.131 0.000 1.661 84 M HN 1.090 nan 8.290 nan 0.000 0.452 85 T N -1.855 112.666 114.554 -0.055 0.000 2.788 85 T HA 0.278 4.627 4.350 -0.001 0.000 0.280 85 T C 0.990 175.604 174.700 -0.144 0.000 0.984 85 T CA -0.616 61.454 62.100 -0.051 0.000 0.972 85 T CB 1.298 70.134 68.868 -0.054 0.000 1.039 85 T HN 0.829 nan 8.240 nan 0.000 0.530 86 K N 0.367 120.580 120.400 -0.311 0.000 2.020 86 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 86 K C 2.453 178.881 176.600 -0.287 0.000 1.050 86 K CA 1.567 57.523 56.287 -0.552 0.000 0.929 86 K CB -0.966 30.915 32.500 -1.030 0.000 0.714 86 K HN 0.735 nan 8.250 nan 0.000 0.443 87 A N 1.207 123.903 122.820 -0.207 0.000 1.933 87 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 87 A C 1.873 179.370 177.584 -0.146 0.000 1.175 87 A CA 1.781 53.730 52.037 -0.147 0.000 0.628 87 A CB -0.475 18.466 19.000 -0.098 0.000 0.814 87 A HN 0.515 nan 8.150 nan 0.000 0.444 88 E N -0.246 119.868 120.200 -0.142 0.000 2.077 88 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 88 E C 1.970 178.449 176.600 -0.202 0.000 0.989 88 E CA 1.154 57.463 56.400 -0.151 0.000 0.800 88 E CB -0.297 29.322 29.700 -0.135 0.000 0.746 88 E HN 0.644 nan 8.360 nan 0.000 0.452 89 L N 0.588 121.686 121.223 -0.208 0.000 2.012 89 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 89 L C 2.477 179.201 176.870 -0.244 0.000 1.073 89 L CA 1.093 55.776 54.840 -0.262 0.000 0.748 89 L CB -0.392 41.591 42.059 -0.126 0.000 0.891 89 L HN 0.157 nan 8.230 nan 0.000 0.431 90 I N -0.101 120.359 120.570 -0.183 0.000 2.226 90 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 90 I C 2.082 178.104 176.117 -0.159 0.000 1.100 90 I CA 1.188 62.356 61.300 -0.220 0.000 1.374 90 I CB -0.333 37.400 38.000 -0.445 0.000 1.057 90 I HN 0.322 nan 8.210 nan 0.000 0.413 91 N N 0.682 119.289 118.700 -0.155 0.000 2.354 91 N HA -0.089 4.651 4.740 -0.001 0.000 0.179 91 N C 1.253 176.699 175.510 -0.107 0.000 1.021 91 N CA 1.089 54.076 53.050 -0.104 0.000 0.887 91 N CB -0.284 38.148 38.487 -0.091 0.000 0.974 91 N HN 0.417 nan 8.380 nan 0.000 0.437 92 N N -0.780 117.810 118.700 -0.183 0.000 2.294 92 N HA 0.263 5.002 4.740 -0.001 0.000 0.186 92 N C 0.151 175.490 175.510 -0.285 0.000 1.107 92 N CA 0.066 52.993 53.050 -0.206 0.000 0.884 92 N CB 0.884 39.224 38.487 -0.245 0.000 1.030 92 N HN 0.025 nan 8.380 nan 0.000 0.482 93 L N -0.398 120.576 121.223 -0.415 0.000 3.094 93 L HA 0.486 4.825 4.340 -0.001 0.000 0.254 93 L C 0.719 177.404 176.870 -0.307 0.000 1.298 93 L CA -0.253 54.237 54.840 -0.582 0.000 1.050 93 L CB 0.546 41.755 42.059 -1.417 0.000 1.420 93 L HN 0.280 nan 8.230 nan 0.000 0.548 94 G N -0.744 108.035 108.800 -0.035 0.000 3.465 94 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 94 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 94 G C 0.979 176.088 174.900 0.348 0.000 0.984 94 G CA 0.372 45.619 45.100 0.245 0.000 0.864 94 G HN 0.253 nan 8.290 nan 0.000 0.485 95 T N -0.592 114.115 114.554 0.254 0.000 3.043 95 T HA 0.465 4.814 4.350 -0.001 0.000 0.263 95 T C 0.888 175.676 174.700 0.147 0.000 1.094 95 T CA 0.667 62.897 62.100 0.217 0.000 1.127 95 T CB 0.300 69.251 68.868 0.139 0.000 0.905 95 T HN 0.309 nan 8.240 nan 0.000 0.490 96 I N 1.528 122.166 120.570 0.114 0.000 2.447 96 I HA 0.545 4.715 4.170 -0.001 0.000 0.287 96 I C -0.149 176.021 176.117 0.088 0.000 1.023 96 I CA -1.405 59.943 61.300 0.081 0.000 1.083 96 I CB 1.873 39.898 38.000 0.041 0.000 1.245 96 I HN 0.104 nan 8.210 nan 0.000 0.434 97 A N 6.941 129.811 122.820 0.083 0.000 2.395 97 A HA 0.221 4.541 4.320 -0.001 0.000 0.286 97 A C 0.256 177.875 177.584 0.059 0.000 1.193 97 A CA -0.136 51.944 52.037 0.072 0.000 0.852 97 A CB 0.019 19.055 19.000 0.060 0.000 1.118 97 A HN 0.752 nan 8.150 nan 0.000 0.524 98 K N 2.230 122.669 120.400 0.063 0.000 2.380 98 K HA 0.149 4.469 4.320 -0.001 0.000 0.267 98 K C 0.665 177.304 176.600 0.065 0.000 0.990 98 K CA -0.002 56.319 56.287 0.056 0.000 0.946 98 K CB 0.386 32.925 32.500 0.065 0.000 0.937 98 K HN 0.662 nan 8.250 nan 0.000 0.491 99 S N 1.107 116.841 115.700 0.056 0.000 2.552 99 S HA 0.250 4.720 4.470 -0.001 0.000 0.289 99 S C 0.931 175.595 174.600 0.107 0.000 1.304 99 S CA 1.082 59.323 58.200 0.069 0.000 1.063 99 S CB 0.002 63.230 63.200 0.047 0.000 0.848 99 S HN 0.859 nan 8.310 nan 0.000 0.499 100 G N 3.604 112.497 108.800 0.156 0.000 2.284 100 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.216 100 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.216 100 G C 1.026 176.083 174.900 0.262 0.000 1.009 100 G CA 0.516 45.781 45.100 0.276 0.000 0.625 100 G HN 0.738 nan 8.290 nan 0.000 0.501 101 T N 0.822 115.471 114.554 0.158 0.000 2.595 101 T HA -0.119 4.231 4.350 -0.001 0.000 0.264 101 T C 2.096 176.851 174.700 0.092 0.000 1.058 101 T CA 2.017 64.185 62.100 0.113 0.000 1.166 101 T CB -0.243 68.655 68.868 0.051 0.000 0.863 101 T HN 0.525 nan 8.240 nan 0.000 0.415 102 K N 0.969 121.407 120.400 0.064 0.000 2.057 102 K HA -0.025 4.295 4.320 -0.001 0.000 0.207 102 K C 2.526 179.135 176.600 0.015 0.000 1.049 102 K CA 1.164 57.466 56.287 0.025 0.000 0.931 102 K CB -0.361 32.155 32.500 0.027 0.000 0.714 102 K HN 0.282 nan 8.250 nan 0.000 0.440 103 A N 0.801 123.675 122.820 0.089 0.000 1.908 103 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 103 A C 2.000 179.496 177.584 -0.146 0.000 1.181 103 A CA 1.489 53.599 52.037 0.121 0.000 0.627 103 A CB -0.861 18.365 19.000 0.378 0.000 0.818 103 A HN 0.530 nan 8.150 nan 0.000 0.445 104 F N 0.391 120.060 119.950 -0.469 0.000 2.102 104 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 104 F C 2.288 177.800 175.800 -0.479 0.000 1.105 104 F CA 1.979 59.414 58.000 -0.941 0.000 1.239 104 F CB -0.396 38.247 39.000 -0.595 0.000 0.991 104 F HN 0.163 nan 8.300 nan 0.000 0.474 105 M N -0.032 119.309 119.600 -0.431 0.000 2.108 105 M HA -0.227 4.253 4.480 -0.001 0.000 0.261 105 M C 2.067 178.147 176.300 -0.367 0.000 1.066 105 M CA 2.008 57.055 55.300 -0.422 0.000 1.107 105 M CB -0.650 31.836 32.600 -0.190 0.000 1.356 105 M HN 0.194 nan 8.290 nan 0.000 0.406 106 E N 0.474 120.518 120.200 -0.259 0.000 2.077 106 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 106 E C 2.135 178.606 176.600 -0.215 0.000 0.989 106 E CA 1.314 57.606 56.400 -0.180 0.000 0.800 106 E CB -0.191 29.455 29.700 -0.090 0.000 0.746 106 E HN 0.517 nan 8.360 nan 0.000 0.452 107 A N 1.467 124.100 122.820 -0.313 0.000 1.877 107 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 107 A C 2.197 179.597 177.584 -0.307 0.000 1.186 107 A CA 0.953 52.831 52.037 -0.265 0.000 0.620 107 A CB -0.710 18.092 19.000 -0.331 0.000 0.822 107 A HN 0.210 nan 8.150 nan 0.000 0.443 108 L N -0.343 120.543 121.223 -0.562 0.000 2.042 108 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 108 L C 2.677 179.393 176.870 -0.258 0.000 1.076 108 L CA 1.929 56.479 54.840 -0.483 0.000 0.749 108 L CB -0.318 41.276 42.059 -0.774 0.000 0.893 108 L HN 0.379 nan 8.230 nan 0.000 0.432 109 S N -0.489 115.064 115.700 -0.245 0.000 2.423 109 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 109 S C 1.756 176.298 174.600 -0.096 0.000 1.014 109 S CA 0.990 59.103 58.200 -0.145 0.000 0.965 109 S CB -0.067 63.053 63.200 -0.133 0.000 0.785 109 S HN 0.552 nan 8.310 nan 0.000 0.495 110 A N 0.037 122.799 122.820 -0.097 0.000 2.251 110 A HA 0.513 4.832 4.320 -0.001 0.000 0.209 110 A C 1.511 179.072 177.584 -0.038 0.000 1.187 110 A CA 0.805 52.809 52.037 -0.055 0.000 0.823 110 A CB -0.397 18.578 19.000 -0.042 0.000 0.846 110 A HN 0.766 nan 8.150 nan 0.000 0.486 111 G N -2.228 106.542 108.800 -0.050 0.000 2.175 111 G HA2 0.197 4.157 3.960 -0.001 0.000 0.182 111 G HA3 0.197 4.157 3.960 -0.001 0.000 0.182 111 G C 0.386 175.282 174.900 -0.006 0.000 1.003 111 G CA -0.014 45.072 45.100 -0.023 0.000 0.666 111 G HN 1.454 nan 8.290 nan 0.000 0.506 112 A N 0.496 123.305 122.820 -0.018 0.000 2.531 112 A HA 0.459 4.778 4.320 -0.001 0.000 0.236 112 A C 0.500 178.116 177.584 0.053 0.000 1.062 112 A CA 0.492 52.549 52.037 0.033 0.000 0.760 112 A CB 0.188 19.213 19.000 0.042 0.000 0.995 112 A HN 0.306 nan 8.150 nan 0.000 0.501 113 D N 1.228 121.685 120.400 0.095 0.000 2.525 113 D HA 0.001 4.640 4.640 -0.001 0.000 0.235 113 D C 1.374 177.774 176.300 0.167 0.000 1.137 113 D CA 0.261 54.327 54.000 0.111 0.000 0.868 113 D CB 1.013 41.879 40.800 0.111 0.000 1.180 113 D HN 0.267 nan 8.370 nan 0.000 0.465 114 V N 2.771 122.783 119.914 0.163 0.000 2.759 114 V HA -0.229 3.890 4.120 -0.001 0.000 0.256 114 V C 2.019 178.240 176.094 0.211 0.000 1.080 114 V CA 2.306 64.759 62.300 0.254 0.000 1.101 114 V CB -0.388 31.552 31.823 0.196 0.000 0.698 114 V HN 0.678 nan 8.190 nan 0.000 0.477 115 S N -0.376 115.405 115.700 0.135 0.000 2.469 115 S HA -0.166 4.303 4.470 -0.001 0.000 0.238 115 S C 1.711 176.379 174.600 0.113 0.000 0.998 115 S CA 1.400 59.651 58.200 0.085 0.000 0.957 115 S CB -0.446 62.787 63.200 0.055 0.000 0.764 115 S HN 0.522 nan 8.310 nan 0.000 0.514 116 M N 0.840 120.563 119.600 0.204 0.000 2.659 116 M HA 0.308 4.788 4.480 -0.001 0.000 0.243 116 M C 1.775 178.237 176.300 0.270 0.000 1.111 116 M CA 0.111 55.572 55.300 0.269 0.000 1.070 116 M CB -1.300 31.535 32.600 0.392 0.000 1.525 116 M HN 0.434 nan 8.290 nan 0.000 0.517 117 I N 0.570 121.158 120.570 0.031 0.000 2.264 117 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 117 I C 2.143 178.147 176.117 -0.189 0.000 1.111 117 I CA 1.529 62.517 61.300 -0.520 0.000 1.382 117 I CB -0.213 37.389 38.000 -0.664 0.000 1.060 117 I HN 0.324 nan 8.210 nan 0.000 0.418 118 G N -0.392 108.375 108.800 -0.054 0.000 2.432 118 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.219 118 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.219 118 G C 1.454 176.351 174.900 -0.004 0.000 1.135 118 G CA 0.513 45.599 45.100 -0.022 0.000 0.767 118 G HN 0.514 nan 8.290 nan 0.000 0.550 119 Q N -0.879 118.933 119.800 0.019 0.000 2.437 119 Q HA 0.067 4.407 4.340 -0.001 0.000 0.210 119 Q C 1.330 177.188 176.000 -0.238 0.000 0.972 119 Q CA 0.536 56.281 55.803 -0.097 0.000 0.903 119 Q CB -0.064 28.598 28.738 -0.126 0.000 0.967 119 Q HN 0.605 nan 8.270 nan 0.000 0.486 120 F N -1.098 118.829 119.950 -0.039 0.000 2.695 120 F HA 0.279 4.806 4.527 -0.001 0.000 0.303 120 F C 1.417 177.200 175.800 -0.028 0.000 1.091 120 F CA 0.359 58.353 58.000 -0.009 0.000 1.300 120 F CB 0.876 39.902 39.000 0.043 0.000 1.071 120 F HN 0.068 nan 8.300 nan 0.000 0.578 121 G N 0.828 109.671 108.800 0.072 0.000 2.143 121 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.248 121 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.248 121 G C 0.571 175.513 174.900 0.071 0.000 0.991 121 G CA 0.536 45.663 45.100 0.044 0.000 0.689 121 G HN 0.625 nan 8.290 nan 0.000 0.522 122 V N -2.950 116.998 119.914 0.057 0.000 3.166 122 V HA 0.680 4.799 4.120 -0.001 0.000 0.332 122 V C 1.903 178.074 176.094 0.129 0.000 1.434 122 V CA 1.071 63.459 62.300 0.146 0.000 1.121 122 V CB 0.112 32.016 31.823 0.135 0.000 1.062 122 V HN 0.829 nan 8.190 nan 0.000 0.489 123 G N 0.604 109.415 108.800 0.019 0.000 2.479 123 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 123 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 123 G C 1.125 176.044 174.900 0.030 0.000 1.115 123 G CA 1.152 46.245 45.100 -0.011 0.000 0.757 123 G HN 0.610 nan 8.290 nan 0.000 0.560 124 F N 0.955 120.837 119.950 -0.113 0.000 2.115 124 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 124 F C 2.148 177.786 175.800 -0.270 0.000 1.092 124 F CA 1.299 59.140 58.000 -0.266 0.000 1.245 124 F CB -0.211 38.507 39.000 -0.470 0.000 0.995 124 F HN 0.247 nan 8.300 nan 0.000 0.481 125 Y N 0.239 120.559 120.300 0.035 0.000 2.616 125 Y HA -0.090 4.460 4.550 -0.001 0.000 0.296 125 Y C 2.742 178.667 175.900 0.042 0.000 1.154 125 Y CA 0.795 58.948 58.100 0.087 0.000 1.325 125 Y CB -0.820 37.784 38.460 0.240 0.000 1.007 125 Y HN 0.226 nan 8.280 nan 0.000 0.542 126 S N 0.520 116.251 115.700 0.051 0.000 2.442 126 S HA -0.193 4.277 4.470 -0.001 0.000 0.236 126 S C 1.888 176.456 174.600 -0.052 0.000 1.007 126 S CA 1.172 59.395 58.200 0.039 0.000 0.965 126 S CB -0.968 62.249 63.200 0.030 0.000 0.773 126 S HN 0.554 nan 8.310 nan 0.000 0.504 127 L N -1.263 119.804 121.223 -0.261 0.000 2.187 127 L HA 0.177 4.517 4.340 -0.001 0.000 0.213 127 L C 1.907 178.485 176.870 -0.486 0.000 1.100 127 L CA 1.459 56.024 54.840 -0.458 0.000 0.765 127 L CB -1.598 40.039 42.059 -0.703 0.000 0.904 127 L HN 0.191 nan 8.230 nan 0.000 0.437 128 F N -0.255 119.601 119.950 -0.157 0.000 2.641 128 F HA 0.035 4.562 4.527 -0.001 0.000 0.298 128 F C 2.043 177.780 175.800 -0.105 0.000 1.146 128 F CA 0.448 58.389 58.000 -0.099 0.000 1.464 128 F CB -0.449 38.535 39.000 -0.026 0.000 1.101 128 F HN 0.085 nan 8.300 nan 0.000 0.585 129 L N -0.356 120.863 121.223 -0.005 0.000 2.083 129 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 129 L C 2.140 178.940 176.870 -0.118 0.000 1.083 129 L CA 1.233 56.049 54.840 -0.040 0.000 0.752 129 L CB -0.499 41.551 42.059 -0.016 0.000 0.899 129 L HN 0.208 nan 8.230 nan 0.000 0.433 130 V N -5.094 114.642 119.914 -0.296 0.000 3.605 130 V HA 0.526 4.646 4.120 -0.001 0.000 0.284 130 V C 0.554 176.510 176.094 -0.229 0.000 1.386 130 V CA 0.034 62.140 62.300 -0.323 0.000 1.053 130 V CB 0.031 31.427 31.823 -0.713 0.000 0.857 130 V HN 0.134 nan 8.190 nan 0.000 0.436 131 A N 1.387 124.086 122.820 -0.203 0.000 2.414 131 A HA 0.740 5.060 4.320 -0.001 0.000 0.306 131 A C -0.050 177.567 177.584 0.055 0.000 1.054 131 A CA 0.169 52.141 52.037 -0.108 0.000 0.724 131 A CB 1.662 20.528 19.000 -0.223 0.000 1.267 131 A HN 0.359 nan 8.150 nan 0.000 0.418 132 D N 0.278 120.748 120.400 0.116 0.000 2.398 132 D HA 0.177 4.817 4.640 -0.001 0.000 0.210 132 D C 0.511 176.944 176.300 0.223 0.000 1.094 132 D CA 0.172 54.283 54.000 0.186 0.000 0.839 132 D CB 0.376 41.237 40.800 0.102 0.000 0.963 132 D HN 0.474 nan 8.370 nan 0.000 0.506 133 R N -0.216 120.405 120.500 0.203 0.000 2.643 133 R HA 0.603 4.943 4.340 -0.001 0.000 0.269 133 R C -2.373 174.096 176.300 0.281 0.000 1.037 133 R CA -0.920 55.287 56.100 0.180 0.000 0.894 133 R CB 2.534 32.791 30.300 -0.071 0.000 1.238 133 R HN -0.046 nan 8.270 nan 0.000 0.459 134 V N 3.339 123.421 119.914 0.280 0.000 2.851 134 V HA 0.428 4.547 4.120 -0.001 0.000 0.307 134 V C -1.605 174.729 176.094 0.400 0.000 1.129 134 V CA -0.483 62.010 62.300 0.321 0.000 0.932 134 V CB 2.416 34.305 31.823 0.110 0.000 1.024 134 V HN 0.874 nan 8.190 nan 0.000 0.426 135 Q N 3.966 124.029 119.800 0.438 0.000 2.293 135 Q HA 0.671 5.010 4.340 -0.001 0.000 0.261 135 Q C -1.190 175.047 176.000 0.395 0.000 0.960 135 Q CA -0.661 55.388 55.803 0.412 0.000 0.882 135 Q CB 2.545 31.500 28.738 0.361 0.000 1.275 135 Q HN 0.651 nan 8.270 nan 0.000 0.445 136 V N 4.793 125.015 119.914 0.514 0.000 2.347 136 V HA 0.382 4.501 4.120 -0.001 0.000 0.280 136 V C -0.355 175.888 176.094 0.248 0.000 1.021 136 V CA -0.422 62.065 62.300 0.312 0.000 0.847 136 V CB 0.827 32.754 31.823 0.174 0.000 0.990 136 V HN 0.638 nan 8.190 nan 0.000 0.444 137 I N 4.183 124.851 120.570 0.162 0.000 2.339 137 I HA 0.553 4.722 4.170 -0.001 0.000 0.290 137 I C 0.166 176.336 176.117 0.089 0.000 0.994 137 I CA 0.188 61.570 61.300 0.137 0.000 1.191 137 I CB 1.749 39.815 38.000 0.111 0.000 1.343 137 I HN 0.568 nan 8.210 nan 0.000 0.458 138 S N 4.808 120.566 115.700 0.097 0.000 2.540 138 S HA 0.614 5.083 4.470 -0.001 0.000 0.275 138 S C -1.086 173.557 174.600 0.072 0.000 1.123 138 S CA -0.652 57.581 58.200 0.054 0.000 0.907 138 S CB 1.380 64.591 63.200 0.019 0.000 1.081 138 S HN 0.479 nan 8.310 nan 0.000 0.476 139 K N 2.274 122.695 120.400 0.035 0.000 2.604 139 K HA 0.509 4.829 4.320 -0.001 0.000 0.247 139 K C -0.704 175.904 176.600 0.014 0.000 0.956 139 K CA -0.274 56.036 56.287 0.038 0.000 0.896 139 K CB 1.442 33.957 32.500 0.025 0.000 1.131 139 K HN 0.451 nan 8.250 nan 0.000 0.440 140 S N 3.212 118.927 115.700 0.025 0.000 2.586 140 S HA 0.239 4.709 4.470 -0.001 0.000 0.274 140 S C 0.714 175.322 174.600 0.014 0.000 1.281 140 S CA -0.478 57.725 58.200 0.005 0.000 1.035 140 S CB 0.598 63.800 63.200 0.002 0.000 0.962 140 S HN 0.630 nan 8.310 nan 0.000 0.512 141 N N 2.804 121.506 118.700 0.002 0.000 2.334 141 N HA -0.092 4.647 4.740 -0.001 0.000 0.187 141 N C 0.463 175.982 175.510 0.015 0.000 1.016 141 N CA 1.089 54.144 53.050 0.007 0.000 0.879 141 N CB -0.170 38.318 38.487 0.001 0.000 0.965 141 N HN 0.620 nan 8.380 nan 0.000 0.438 142 D N -0.450 119.960 120.400 0.016 0.000 2.339 142 D HA 0.060 4.700 4.640 -0.001 0.000 0.217 142 D C -0.076 176.246 176.300 0.038 0.000 1.050 142 D CA 0.425 54.437 54.000 0.020 0.000 0.856 142 D CB 0.518 41.323 40.800 0.008 0.000 0.922 142 D HN 0.165 nan 8.370 nan 0.000 0.518 143 D N -0.439 119.996 120.400 0.059 0.000 2.664 143 D HA 0.131 4.771 4.640 -0.001 0.000 0.292 143 D C -0.389 175.987 176.300 0.126 0.000 1.214 143 D CA -0.446 53.620 54.000 0.111 0.000 0.932 143 D CB 1.662 42.542 40.800 0.134 0.000 1.420 143 D HN -0.344 nan 8.370 nan 0.000 0.471 144 E N 0.248 120.558 120.200 0.183 0.000 2.376 144 E HA 0.103 4.452 4.350 -0.001 0.000 0.254 144 E C -0.174 176.471 176.600 0.074 0.000 1.213 144 E CA -0.227 56.216 56.400 0.070 0.000 0.945 144 E CB 0.380 30.056 29.700 -0.039 0.000 1.057 144 E HN 0.328 nan 8.360 nan 0.000 0.479 145 Q N 0.593 120.362 119.800 -0.050 0.000 2.304 145 Q HA 0.175 4.515 4.340 -0.001 0.000 0.260 145 Q C -1.405 174.504 176.000 -0.152 0.000 0.965 145 Q CA 0.117 55.910 55.803 -0.017 0.000 0.898 145 Q CB 0.345 29.071 28.738 -0.021 0.000 1.196 145 Q HN 0.351 nan 8.270 nan 0.000 0.402 146 Y N 2.504 122.839 120.300 0.059 0.000 2.570 146 Y HA 0.525 5.075 4.550 -0.001 0.000 0.345 146 Y C -0.515 175.455 175.900 0.116 0.000 1.014 146 Y CA -0.906 57.246 58.100 0.087 0.000 1.063 146 Y CB 1.717 40.232 38.460 0.092 0.000 1.272 146 Y HN 0.480 nan 8.280 nan 0.000 0.477 147 I N 1.633 122.397 120.570 0.323 0.000 2.410 147 I HA 0.193 4.362 4.170 -0.001 0.000 0.286 147 I C -1.249 175.089 176.117 0.368 0.000 1.009 147 I CA -0.497 60.976 61.300 0.289 0.000 1.111 147 I CB 1.170 39.292 38.000 0.203 0.000 1.262 147 I HN 0.565 nan 8.210 nan 0.000 0.443 148 W N 7.397 128.798 121.300 0.169 0.000 2.438 148 W HA 0.564 5.224 4.660 -0.001 0.000 0.324 148 W C -0.548 176.094 176.519 0.206 0.000 1.119 148 W CA -0.250 57.203 57.345 0.180 0.000 1.221 148 W CB 1.113 30.612 29.460 0.065 0.000 1.253 148 W HN 0.467 nan 8.180 nan 0.000 0.555 149 E N 4.255 124.259 120.200 -0.326 0.000 2.290 149 E HA 0.396 4.745 4.350 -0.001 0.000 0.274 149 E C -1.702 174.567 176.600 -0.552 0.000 0.889 149 E CA -0.614 55.618 56.400 -0.280 0.000 0.760 149 E CB 1.921 31.597 29.700 -0.040 0.000 1.206 149 E HN 0.297 nan 8.360 nan 0.000 0.419 150 S N 2.780 118.250 115.700 -0.383 0.000 2.536 150 S HA 0.356 4.826 4.470 -0.001 0.000 0.287 150 S C -0.568 174.126 174.600 0.157 0.000 1.101 150 S CA -0.754 57.418 58.200 -0.046 0.000 0.950 150 S CB 0.838 64.157 63.200 0.199 0.000 1.056 150 S HN 0.622 nan 8.310 nan 0.000 0.481 151 N N 2.819 121.604 118.700 0.142 0.000 2.389 151 N HA 0.321 5.060 4.740 -0.001 0.000 0.260 151 N C 0.682 176.257 175.510 0.107 0.000 1.191 151 N CA 0.239 53.358 53.050 0.114 0.000 0.885 151 N CB 0.127 38.630 38.487 0.027 0.000 1.162 151 N HN 1.187 nan 8.380 nan 0.000 0.512 152 A N -2.025 120.857 122.820 0.103 0.000 3.132 152 A HA -0.120 4.199 4.320 -0.001 0.000 0.266 152 A C 0.968 178.447 177.584 -0.176 0.000 1.216 152 A CA 1.223 53.117 52.037 -0.238 0.000 0.985 152 A CB -2.126 16.748 19.000 -0.210 0.000 1.102 152 A HN 0.767 nan 8.150 nan 0.000 0.833 153 G N -2.153 106.631 108.800 -0.027 0.000 2.525 153 G HA2 0.537 4.497 3.960 -0.001 0.000 0.287 153 G HA3 0.537 4.497 3.960 -0.001 0.000 0.287 153 G C 1.061 176.013 174.900 0.087 0.000 1.350 153 G CA 0.039 45.144 45.100 0.009 0.000 1.039 153 G HN 1.351 nan 8.290 nan 0.000 0.513 154 G N -1.089 107.789 108.800 0.129 0.000 2.920 154 G HA2 0.347 4.307 3.960 -0.001 0.000 0.208 154 G HA3 0.347 4.307 3.960 -0.001 0.000 0.208 154 G C 0.684 175.857 174.900 0.455 0.000 1.159 154 G CA 1.066 46.316 45.100 0.250 0.000 0.784 154 G HN 1.040 nan 8.290 nan 0.000 0.535 155 S N -0.509 115.424 115.700 0.388 0.000 2.595 155 S HA 0.823 5.292 4.470 -0.001 0.000 0.281 155 S C -0.814 173.905 174.600 0.199 0.000 1.117 155 S CA -1.075 57.236 58.200 0.185 0.000 0.873 155 S CB 2.083 65.282 63.200 -0.002 0.000 1.108 155 S HN 0.531 nan 8.310 nan 0.000 0.477 156 F N -0.730 119.111 119.950 -0.182 0.000 2.620 156 F HA 0.909 5.436 4.527 -0.001 0.000 0.320 156 F C -0.399 175.300 175.800 -0.169 0.000 1.069 156 F CA -0.698 57.123 58.000 -0.299 0.000 0.953 156 F CB 1.355 39.945 39.000 -0.683 0.000 1.322 156 F HN 0.798 nan 8.300 nan 0.000 0.479 157 T N -0.556 113.989 114.554 -0.015 0.000 2.908 157 T HA 0.809 5.158 4.350 -0.001 0.000 0.290 157 T C -1.359 173.469 174.700 0.214 0.000 1.034 157 T CA -0.815 61.311 62.100 0.043 0.000 1.010 157 T CB 1.647 70.512 68.868 -0.004 0.000 1.068 157 T HN 0.728 nan 8.240 nan 0.000 0.481 158 V N 1.926 122.034 119.914 0.322 0.000 2.531 158 V HA 0.699 4.818 4.120 -0.001 0.000 0.301 158 V C -0.389 175.900 176.094 0.326 0.000 1.034 158 V CA -0.637 61.890 62.300 0.378 0.000 0.865 158 V CB 1.967 34.047 31.823 0.428 0.000 0.995 158 V HN 1.207 nan 8.190 nan 0.000 0.424 159 T N 5.017 119.778 114.554 0.344 0.000 2.921 159 T HA 0.459 4.809 4.350 -0.001 0.000 0.297 159 T C -0.668 174.176 174.700 0.240 0.000 1.013 159 T CA -0.481 61.772 62.100 0.255 0.000 0.990 159 T CB 1.736 70.689 68.868 0.142 0.000 1.023 159 T HN 0.528 nan 8.240 nan 0.000 0.447 160 L N 3.097 124.366 121.223 0.077 0.000 2.540 160 L HA 0.242 4.582 4.340 -0.001 0.000 0.276 160 L C 0.129 176.876 176.870 -0.206 0.000 1.212 160 L CA 0.254 54.852 54.840 -0.403 0.000 0.893 160 L CB 0.202 42.086 42.059 -0.292 0.000 1.138 160 L HN 0.554 nan 8.230 nan 0.000 0.491 161 D N 4.593 124.842 120.400 -0.251 0.000 2.393 161 D HA 0.118 4.758 4.640 -0.001 0.000 0.232 161 D C -0.136 176.117 176.300 -0.077 0.000 1.192 161 D CA 0.149 54.094 54.000 -0.092 0.000 0.882 161 D CB 0.502 41.272 40.800 -0.050 0.000 1.038 161 D HN 0.709 nan 8.370 nan 0.000 0.499 162 E N 2.305 122.481 120.200 -0.041 0.000 2.651 162 E HA 0.076 4.426 4.350 -0.001 0.000 0.208 162 E C 1.055 177.653 176.600 -0.004 0.000 0.997 162 E CA -0.045 56.340 56.400 -0.026 0.000 1.020 162 E CB 0.908 30.592 29.700 -0.027 0.000 1.052 162 E HN 0.417 nan 8.360 nan 0.000 0.465 163 V N -3.633 116.285 119.914 0.008 0.000 3.408 163 V HA 0.287 4.407 4.120 -0.001 0.000 0.263 163 V C 0.398 176.510 176.094 0.030 0.000 1.503 163 V CA -0.408 61.905 62.300 0.022 0.000 1.046 163 V CB 0.357 32.200 31.823 0.034 0.000 0.851 163 V HN 0.005 nan 8.190 nan 0.000 0.435 164 N N 2.339 121.057 118.700 0.031 0.000 2.477 164 N HA 0.321 5.061 4.740 -0.001 0.000 0.284 164 N C -0.395 175.131 175.510 0.027 0.000 1.182 164 N CA -0.272 52.800 53.050 0.037 0.000 0.949 164 N CB 1.311 39.828 38.487 0.050 0.000 1.204 164 N HN 0.724 nan 8.380 nan 0.000 0.526 165 E N 0.619 120.837 120.200 0.029 0.000 2.481 165 E HA -0.028 4.322 4.350 -0.001 0.000 0.263 165 E C -0.452 176.164 176.600 0.027 0.000 0.992 165 E CA -0.146 56.270 56.400 0.026 0.000 0.938 165 E CB 0.514 30.232 29.700 0.029 0.000 0.933 165 E HN 0.141 nan 8.360 nan 0.000 0.453 166 R N 2.869 123.383 120.500 0.022 0.000 2.449 166 R HA 0.061 4.401 4.340 -0.001 0.000 0.296 166 R C 0.903 177.223 176.300 0.033 0.000 1.047 166 R CA 0.059 56.172 56.100 0.022 0.000 1.018 166 R CB -0.123 30.188 30.300 0.018 0.000 0.962 166 R HN 0.757 nan 8.270 nan 0.000 0.428 167 I N -1.026 119.565 120.570 0.035 0.000 3.956 167 I HA 0.216 4.386 4.170 -0.001 0.000 0.333 167 I C 1.082 177.225 176.117 0.044 0.000 1.302 167 I CA 0.416 61.744 61.300 0.047 0.000 1.122 167 I CB 0.160 38.186 38.000 0.042 0.000 1.013 167 I HN 0.682 nan 8.210 nan 0.000 0.405 168 G N 2.443 111.262 108.800 0.032 0.000 5.229 168 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.250 168 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.250 168 G C 0.440 175.346 174.900 0.010 0.000 1.380 168 G CA 0.541 45.658 45.100 0.028 0.000 0.933 168 G HN 0.663 nan 8.290 nan 0.000 0.731 169 R N 0.260 120.756 120.500 -0.007 0.000 2.594 169 R HA 0.563 4.903 4.340 -0.001 0.000 0.265 169 R C 0.169 176.427 176.300 -0.071 0.000 1.070 169 R CA 0.733 56.814 56.100 -0.032 0.000 0.909 169 R CB 1.117 31.394 30.300 -0.039 0.000 1.243 169 R HN 2.299 nan 8.270 nan 0.000 0.455 170 G N 0.866 109.624 108.800 -0.071 0.000 2.265 170 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.246 170 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.246 170 G C -1.436 173.421 174.900 -0.071 0.000 1.299 170 G CA -0.367 44.667 45.100 -0.109 0.000 1.117 170 G HN 0.627 nan 8.290 nan 0.000 0.485 171 T N 0.135 114.642 114.554 -0.079 0.000 2.923 171 T HA 0.647 4.997 4.350 -0.001 0.000 0.311 171 T C -0.618 174.070 174.700 -0.020 0.000 1.183 171 T CA -0.360 61.714 62.100 -0.042 0.000 1.020 171 T CB 1.637 70.466 68.868 -0.065 0.000 1.165 171 T HN 0.676 nan 8.240 nan 0.000 0.482 172 I N 2.771 123.351 120.570 0.017 0.000 2.389 172 I HA 0.354 4.524 4.170 -0.001 0.000 0.288 172 I C -0.996 175.151 176.117 0.051 0.000 0.999 172 I CA -0.915 60.404 61.300 0.032 0.000 1.129 172 I CB 1.619 39.645 38.000 0.043 0.000 1.288 172 I HN 0.312 nan 8.210 nan 0.000 0.444 173 L N 7.011 128.258 121.223 0.040 0.000 2.295 173 L HA 0.314 4.653 4.340 -0.001 0.000 0.288 173 L C 0.447 177.325 176.870 0.013 0.000 1.079 173 L CA 0.221 55.091 54.840 0.050 0.000 0.830 173 L CB 0.306 42.383 42.059 0.029 0.000 1.200 173 L HN 0.457 nan 8.230 nan 0.000 0.438 174 R N 5.014 125.530 120.500 0.027 0.000 2.233 174 R HA 0.445 4.785 4.340 -0.001 0.000 0.334 174 R C -1.215 175.005 176.300 -0.134 0.000 1.037 174 R CA -0.491 55.559 56.100 -0.083 0.000 0.920 174 R CB 0.278 30.533 30.300 -0.076 0.000 1.137 174 R HN 0.559 nan 8.270 nan 0.000 0.492 175 L N 5.573 126.679 121.223 -0.194 0.000 2.265 175 L HA 0.369 4.708 4.340 -0.001 0.000 0.288 175 L C -0.587 176.124 176.870 -0.264 0.000 1.058 175 L CA -0.624 54.117 54.840 -0.165 0.000 0.809 175 L CB 0.870 42.813 42.059 -0.193 0.000 1.179 175 L HN 0.518 nan 8.230 nan 0.000 0.429 176 F N 4.083 124.004 119.950 -0.048 0.000 2.368 176 F HA 0.321 4.848 4.527 -0.000 0.000 0.362 176 F C 0.449 176.224 175.800 -0.042 0.000 1.137 176 F CA -0.392 57.594 58.000 -0.023 0.000 1.161 176 F CB 0.342 39.344 39.000 0.003 0.000 1.265 176 F HN 0.263 nan 8.300 nan 0.000 0.530 177 L N 4.001 125.254 121.223 0.051 0.000 2.456 177 L HA 0.166 4.506 4.340 -0.001 0.000 0.272 177 L C 0.618 177.518 176.870 0.049 0.000 1.189 177 L CA -0.447 54.400 54.840 0.012 0.000 0.846 177 L CB 0.382 42.443 42.059 0.004 0.000 1.111 177 L HN 0.500 nan 8.230 nan 0.000 0.475 178 K N 1.631 122.047 120.400 0.027 0.000 2.355 178 K HA -0.020 4.300 4.320 -0.001 0.000 0.270 178 K C 0.463 177.085 176.600 0.037 0.000 1.003 178 K CA -0.551 55.758 56.287 0.036 0.000 0.957 178 K CB 0.626 33.141 32.500 0.025 0.000 0.939 178 K HN 0.490 nan 8.250 nan 0.000 0.482 179 D N 1.810 122.232 120.400 0.036 0.000 2.228 179 D HA -0.169 4.471 4.640 -0.001 0.000 0.203 179 D C 0.997 177.312 176.300 0.025 0.000 0.988 179 D CA 1.409 55.427 54.000 0.030 0.000 0.864 179 D CB -0.024 40.792 40.800 0.027 0.000 0.928 179 D HN 0.604 nan 8.370 nan 0.000 0.469 180 D N -0.464 119.953 120.400 0.028 0.000 2.325 180 D HA -0.062 4.578 4.640 -0.001 0.000 0.225 180 D C 0.688 177.008 176.300 0.033 0.000 1.096 180 D CA 0.193 54.209 54.000 0.026 0.000 0.844 180 D CB 0.041 40.859 40.800 0.030 0.000 0.925 180 D HN 0.045 nan 8.370 nan 0.000 0.513 181 Q N 0.279 120.107 119.800 0.046 0.000 2.115 181 Q HA 0.275 4.615 4.340 -0.001 0.000 0.249 181 Q C 1.466 177.516 176.000 0.083 0.000 0.830 181 Q CA -0.088 55.773 55.803 0.097 0.000 1.104 181 Q CB 0.979 29.805 28.738 0.145 0.000 1.207 181 Q HN 0.345 nan 8.270 nan 0.000 0.464 182 L N 0.580 121.811 121.223 0.013 0.000 2.552 182 L HA -0.070 4.270 4.340 -0.001 0.000 0.227 182 L C 2.203 179.044 176.870 -0.049 0.000 1.146 182 L CA 0.693 55.537 54.840 0.007 0.000 0.858 182 L CB -0.269 41.793 42.059 0.006 0.000 0.969 182 L HN 0.316 nan 8.230 nan 0.000 0.451 183 E N 0.498 120.600 120.200 -0.164 0.000 2.219 183 E HA -0.274 4.076 4.350 -0.001 0.000 0.198 183 E C 1.318 177.744 176.600 -0.290 0.000 0.998 183 E CA 1.534 57.769 56.400 -0.275 0.000 0.818 183 E CB -0.496 28.950 29.700 -0.422 0.000 0.741 183 E HN 0.577 nan 8.360 nan 0.000 0.477 184 Y N 0.646 120.987 120.300 0.067 0.000 2.553 184 Y HA 0.117 4.666 4.550 -0.001 0.000 0.303 184 Y C 1.649 177.592 175.900 0.071 0.000 1.194 184 Y CA 0.105 58.269 58.100 0.107 0.000 1.305 184 Y CB 0.122 38.701 38.460 0.198 0.000 1.045 184 Y HN 0.033 nan 8.280 nan 0.000 0.514 185 L N -0.572 120.715 121.223 0.106 0.000 2.554 185 L HA 0.093 4.432 4.340 -0.001 0.000 0.225 185 L C 0.338 177.233 176.870 0.042 0.000 1.104 185 L CA 0.226 55.107 54.840 0.067 0.000 0.866 185 L CB 0.061 42.142 42.059 0.037 0.000 1.047 185 L HN 0.085 nan 8.230 nan 0.000 0.468 186 E N 0.896 121.111 120.200 0.025 0.000 2.289 186 E HA -0.029 4.321 4.350 -0.001 0.000 0.278 186 E C 0.566 177.180 176.600 0.024 0.000 1.032 186 E CA -0.137 56.269 56.400 0.010 0.000 0.854 186 E CB 1.401 31.090 29.700 -0.017 0.000 1.046 186 E HN 0.125 nan 8.360 nan 0.000 0.409 187 E N 4.228 124.439 120.200 0.018 0.000 2.070 187 E HA -0.320 4.030 4.350 -0.001 0.000 0.197 187 E C 1.765 178.377 176.600 0.019 0.000 1.004 187 E CA 1.653 58.065 56.400 0.019 0.000 0.805 187 E CB 0.154 29.860 29.700 0.010 0.000 0.744 187 E HN 0.426 nan 8.360 nan 0.000 0.451 188 K N 0.135 120.541 120.400 0.010 0.000 2.057 188 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 188 K C 2.382 178.991 176.600 0.016 0.000 1.049 188 K CA 1.417 57.708 56.287 0.008 0.000 0.931 188 K CB -0.104 32.397 32.500 0.000 0.000 0.714 188 K HN -0.084 nan 8.250 nan 0.000 0.440 189 R N 0.998 121.507 120.500 0.016 0.000 2.096 189 R HA -0.027 4.313 4.340 -0.001 0.000 0.235 189 R C 1.973 178.324 176.300 0.086 0.000 1.127 189 R CA 1.266 57.383 56.100 0.029 0.000 0.968 189 R CB -0.417 29.865 30.300 -0.030 0.000 0.861 189 R HN 0.264 nan 8.270 nan 0.000 0.440 190 I N 0.724 121.348 120.570 0.089 0.000 2.286 190 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 190 I C 1.902 178.050 176.117 0.051 0.000 1.104 190 I CA 1.353 62.711 61.300 0.097 0.000 1.397 190 I CB -0.860 37.193 38.000 0.089 0.000 1.072 190 I HN 0.218 nan 8.210 nan 0.000 0.417 191 K N 0.583 121.003 120.400 0.033 0.000 2.032 191 K HA -0.252 4.068 4.320 -0.001 0.000 0.209 191 K C 2.022 178.628 176.600 0.011 0.000 1.048 191 K CA 1.714 58.009 56.287 0.014 0.000 0.927 191 K CB -0.195 32.309 32.500 0.006 0.000 0.712 191 K HN 0.301 nan 8.250 nan 0.000 0.441 192 E N 0.634 120.847 120.200 0.022 0.000 2.049 192 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 192 E C 1.901 178.523 176.600 0.037 0.000 1.007 192 E CA 1.605 58.019 56.400 0.022 0.000 0.809 192 E CB 0.105 29.826 29.700 0.036 0.000 0.749 192 E HN 0.039 nan 8.360 nan 0.000 0.450 193 V N 0.957 120.915 119.914 0.074 0.000 2.358 193 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 193 V C 2.335 178.467 176.094 0.063 0.000 1.047 193 V CA 1.679 64.045 62.300 0.110 0.000 1.035 193 V CB -0.399 31.483 31.823 0.098 0.000 0.658 193 V HN 0.339 nan 8.190 nan 0.000 0.452 194 I N -0.369 120.209 120.570 0.014 0.000 2.179 194 I HA -0.249 3.920 4.170 -0.001 0.000 0.242 194 I C 2.561 178.660 176.117 -0.030 0.000 1.088 194 I CA 1.679 62.973 61.300 -0.011 0.000 1.357 194 I CB -0.402 37.589 38.000 -0.015 0.000 1.051 194 I HN 0.242 nan 8.210 nan 0.000 0.409 195 K N 0.480 120.856 120.400 -0.041 0.000 2.097 195 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 195 K C 2.240 178.772 176.600 -0.115 0.000 1.049 195 K CA 1.218 57.459 56.287 -0.076 0.000 0.933 195 K CB -0.095 32.368 32.500 -0.062 0.000 0.717 195 K HN 0.307 nan 8.250 nan 0.000 0.442 196 R N -0.601 119.823 120.500 -0.127 0.000 2.119 196 R HA 0.001 4.340 4.340 -0.001 0.000 0.222 196 R C 1.589 177.629 176.300 -0.432 0.000 1.088 196 R CA 0.875 56.805 56.100 -0.284 0.000 0.984 196 R CB 0.068 30.172 30.300 -0.327 0.000 0.884 196 R HN 0.312 nan 8.270 nan 0.000 0.447 197 H N -1.767 117.282 119.070 -0.034 0.000 3.241 197 H HA 0.311 4.867 4.556 -0.001 0.000 0.260 197 H C 0.162 175.476 175.328 -0.023 0.000 1.084 197 H CA 0.148 56.182 56.048 -0.023 0.000 1.203 197 H CB 1.254 30.995 29.762 -0.034 0.000 1.524 197 H HN -0.044 nan 8.280 nan 0.000 0.521 198 S N 0.953 116.676 115.700 0.039 0.000 2.558 198 S HA 0.062 4.532 4.470 -0.001 0.000 0.238 198 S C 1.262 175.830 174.600 -0.054 0.000 1.183 198 S CA -0.312 57.897 58.200 0.016 0.000 1.185 198 S CB 1.202 64.405 63.200 0.006 0.000 1.003 198 S HN 0.373 nan 8.310 nan 0.000 0.478 199 E N 0.956 121.073 120.200 -0.139 0.000 2.208 199 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 199 E C -0.626 175.650 176.600 -0.540 0.000 0.988 199 E CA 0.865 57.032 56.400 -0.388 0.000 0.828 199 E CB 0.188 29.528 29.700 -0.601 0.000 0.763 199 E HN 0.533 nan 8.360 nan 0.000 0.478 200 F N 1.184 121.128 119.950 -0.010 0.000 2.366 200 F HA 0.280 4.806 4.527 -0.001 0.000 0.328 200 F C -0.685 175.104 175.800 -0.018 0.000 1.180 200 F CA -0.688 57.301 58.000 -0.018 0.000 1.232 200 F CB 1.184 40.174 39.000 -0.017 0.000 1.513 200 F HN -0.267 nan 8.300 nan 0.000 0.540 201 V N 1.307 121.262 119.914 0.068 0.000 2.495 201 V HA 0.477 4.596 4.120 -0.001 0.000 0.298 201 V C 0.699 176.775 176.094 -0.031 0.000 1.031 201 V CA -0.532 61.799 62.300 0.051 0.000 0.871 201 V CB 1.705 33.569 31.823 0.070 0.000 0.988 201 V HN 0.596 nan 8.190 nan 0.000 0.432 202 A N 3.787 126.501 122.820 -0.176 0.000 2.169 202 A HA 0.220 4.540 4.320 -0.001 0.000 0.212 202 A C 0.426 177.663 177.584 -0.578 0.000 1.153 202 A CA 0.770 52.556 52.037 -0.420 0.000 0.756 202 A CB -0.110 18.526 19.000 -0.607 0.000 0.813 202 A HN 0.713 nan 8.150 nan 0.000 0.471 203 Y N 0.005 120.325 120.300 0.033 0.000 2.457 203 Y HA 0.474 5.023 4.550 -0.001 0.000 0.333 203 Y C -2.119 173.809 175.900 0.047 0.000 1.119 203 Y CA -2.944 55.180 58.100 0.039 0.000 1.143 203 Y CB 0.783 39.261 38.460 0.030 0.000 1.230 203 Y HN 0.006 nan 8.280 nan 0.000 0.469 204 P HA 0.169 nan 4.420 nan 0.000 0.271 204 P C -0.740 176.655 177.300 0.159 0.000 1.216 204 P CA 0.298 63.485 63.100 0.145 0.000 0.771 204 P CB 0.917 32.696 31.700 0.131 0.000 0.864 205 I N 3.215 123.846 120.570 0.101 0.000 2.307 205 I HA 0.207 4.376 4.170 -0.001 0.000 0.289 205 I C 0.684 176.838 176.117 0.062 0.000 1.021 205 I CA -0.432 60.921 61.300 0.088 0.000 1.224 205 I CB 0.809 38.842 38.000 0.056 0.000 1.376 205 I HN 0.180 nan 8.210 nan 0.000 0.470 206 Q N 5.542 125.384 119.800 0.071 0.000 2.257 206 Q HA 0.539 4.879 4.340 -0.001 0.000 0.255 206 Q C -1.096 174.918 176.000 0.024 0.000 0.920 206 Q CA -0.860 54.958 55.803 0.026 0.000 0.927 206 Q CB 2.760 31.491 28.738 -0.011 0.000 1.229 206 Q HN 0.409 nan 8.270 nan 0.000 0.433 207 L N 3.168 124.396 121.223 0.009 0.000 2.305 207 L HA 0.404 4.743 4.340 -0.001 0.000 0.284 207 L C -1.273 175.597 176.870 -0.000 0.000 1.013 207 L CA -0.631 54.215 54.840 0.011 0.000 0.819 207 L CB 1.809 43.875 42.059 0.012 0.000 1.227 207 L HN 0.393 nan 8.230 nan 0.000 0.417 208 V N 6.223 126.138 119.914 0.002 0.000 2.364 208 V HA 0.422 4.542 4.120 -0.001 0.000 0.272 208 V C -0.173 175.921 176.094 -0.001 0.000 1.036 208 V CA -0.537 61.759 62.300 -0.006 0.000 0.880 208 V CB 1.325 33.144 31.823 -0.008 0.000 0.991 208 V HN 0.516 nan 8.190 nan 0.000 0.460 209 V N 4.294 124.205 119.914 -0.004 0.000 2.417 209 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 209 V C 0.270 176.362 176.094 -0.003 0.000 1.024 209 V CA -0.348 61.951 62.300 -0.001 0.000 0.861 209 V CB 2.079 33.901 31.823 -0.002 0.000 0.985 209 V HN 0.897 nan 8.190 nan 0.000 0.436 210 T N 6.177 120.730 114.554 -0.001 0.000 2.756 210 T HA 0.481 4.830 4.350 -0.001 0.000 0.290 210 T C -0.288 174.411 174.700 -0.001 0.000 0.985 210 T CA -0.639 61.460 62.100 -0.002 0.000 0.955 210 T CB 0.499 69.367 68.868 -0.001 0.000 0.930 210 T HN 0.815 nan 8.240 nan 0.000 0.451 211 K N 2.108 122.507 120.400 -0.002 0.000 2.426 211 K HA 0.522 4.842 4.320 -0.001 0.000 0.251 211 K C -0.804 175.795 176.600 -0.002 0.000 0.941 211 K CA -0.988 55.298 56.287 -0.002 0.000 0.808 211 K CB 2.399 34.897 32.500 -0.002 0.000 1.265 211 K HN 0.446 nan 8.250 nan 0.000 0.432 212 E N 2.216 122.415 120.200 -0.001 0.000 2.344 212 E HA 0.073 4.423 4.350 -0.001 0.000 0.270 212 E C -0.708 175.891 176.600 -0.001 0.000 1.021 212 E CA -0.624 55.775 56.400 -0.001 0.000 0.887 212 E CB 1.065 30.765 29.700 -0.000 0.000 0.997 212 E HN 0.387 nan 8.360 nan 0.000 0.429 213 V N 5.966 125.879 119.914 -0.002 0.000 2.470 213 V HA -0.002 4.117 4.120 -0.001 0.000 0.276 213 V C 0.651 176.744 176.094 -0.002 0.000 1.040 213 V CA -0.052 62.247 62.300 -0.002 0.000 1.008 213 V CB 0.799 32.620 31.823 -0.002 0.000 0.990 213 V HN 0.718 nan 8.190 nan 0.000 0.477 214 E N 0.000 120.199 120.200 -0.002 0.000 2.725 214 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 214 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 214 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440