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 1amw_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASETFEFQAE ITQLMSLIIN TVYSNKEIFL RELISNASDA LDKIRYKSLS DATA SEQUENCE DPKQLETEPD LFIRITPKPE QKVLEIRDSG IGMTKAELIN NLGTIAKSGT DATA SEQUENCE KAFMEALSAG ADVSMIGQFG VGFYSLFLVA DRVQVISKSN DDEQYIWESN DATA SEQUENCE AGGSFTVTLD EVNERIGRGT ILRLFLKDDQ LEYLEEKRIK EVIKRHSEFV DATA SEQUENCE AYPIQLVVTK EVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.610 177.584 0.043 0.000 1.274 2 A CA 0.000 52.051 52.037 0.024 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 S N 1.185 116.904 115.700 0.032 0.000 2.632 3 S HA 0.749 5.267 4.470 0.080 0.000 0.271 3 S C -0.266 174.339 174.600 0.008 0.000 1.260 3 S CA -0.349 57.882 58.200 0.051 0.000 1.010 3 S CB 1.203 64.426 63.200 0.038 0.000 0.965 3 S HN 0.676 nan 8.310 nan 0.000 0.534 4 E N 0.370 120.586 120.200 0.025 0.000 2.212 4 E HA 0.474 4.871 4.350 0.080 0.000 0.268 4 E C -1.002 175.433 176.600 -0.276 0.000 0.902 4 E CA -0.780 55.535 56.400 -0.141 0.000 0.779 4 E CB 2.131 31.785 29.700 -0.076 0.000 1.172 4 E HN 0.661 nan 8.360 nan 0.000 0.409 5 T N 2.485 116.715 114.554 -0.541 0.000 2.824 5 T HA 0.554 4.952 4.350 0.080 0.000 0.280 5 T C -0.938 173.173 174.700 -0.982 0.000 0.995 5 T CA -0.481 61.290 62.100 -0.549 0.000 1.009 5 T CB 0.342 69.010 68.868 -0.334 0.000 0.955 5 T HN 0.202 nan 8.240 nan 0.000 0.452 6 F N 0.896 120.412 119.950 -0.723 0.000 2.588 6 F HA 0.503 5.078 4.527 0.081 0.000 0.314 6 F C 0.299 175.647 175.800 -0.754 0.000 1.069 6 F CA -1.291 56.224 58.000 -0.809 0.000 0.931 6 F CB 1.463 39.743 39.000 -1.199 0.000 1.260 6 F HN 0.264 nan 8.300 nan 0.000 0.465 7 E N 1.348 121.434 120.200 -0.189 0.000 2.216 7 E HA 0.301 4.698 4.350 0.080 0.000 0.279 7 E C -0.948 175.733 176.600 0.136 0.000 0.997 7 E CA -0.566 55.818 56.400 -0.026 0.000 0.817 7 E CB 1.094 30.812 29.700 0.030 0.000 1.096 7 E HN 0.288 nan 8.360 nan 0.000 0.393 8 F N 1.423 121.527 119.950 0.257 0.000 2.410 8 F HA 0.027 4.598 4.527 0.073 0.000 0.334 8 F C 1.496 177.407 175.800 0.185 0.000 1.134 8 F CA 0.155 58.352 58.000 0.329 0.000 1.227 8 F CB 0.638 39.805 39.000 0.277 0.000 1.194 8 F HN 0.134 nan 8.300 nan 0.000 0.571 9 Q N 2.297 122.338 119.800 0.400 0.000 2.337 9 Q HA 0.119 4.506 4.340 0.080 0.000 0.270 9 Q C 0.995 177.098 176.000 0.172 0.000 1.002 9 Q CA 0.322 56.259 55.803 0.223 0.000 0.888 9 Q CB 1.396 30.240 28.738 0.176 0.000 1.222 9 Q HN 0.935 nan 8.270 nan 0.000 0.400 10 A N 4.899 127.786 122.820 0.111 0.000 1.929 10 A HA -0.294 4.074 4.320 0.080 0.000 0.221 10 A C 1.691 179.286 177.584 0.019 0.000 1.211 10 A CA 2.374 54.449 52.037 0.062 0.000 0.657 10 A CB -0.382 18.643 19.000 0.041 0.000 0.827 10 A HN 0.895 nan 8.150 nan 0.000 0.462 11 E N -0.569 119.639 120.200 0.013 0.000 2.204 11 E HA -0.052 4.346 4.350 0.080 0.000 0.194 11 E C 1.799 178.353 176.600 -0.077 0.000 0.989 11 E CA 0.976 57.361 56.400 -0.024 0.000 0.824 11 E CB -0.211 29.483 29.700 -0.009 0.000 0.756 11 E HN 0.749 nan 8.360 nan 0.000 0.477 12 I N 0.246 120.769 120.570 -0.077 0.000 2.353 12 I HA -0.221 3.997 4.170 0.080 0.000 0.248 12 I C 2.003 177.931 176.117 -0.316 0.000 1.119 12 I CA 1.015 62.176 61.300 -0.231 0.000 1.417 12 I CB -0.314 37.611 38.000 -0.125 0.000 1.078 12 I HN 0.104 nan 8.210 nan 0.000 0.421 13 T N 0.435 114.866 114.554 -0.205 0.000 2.746 13 T HA -0.221 4.177 4.350 0.080 0.000 0.267 13 T C 1.873 176.453 174.700 -0.200 0.000 1.039 13 T CA 1.399 63.356 62.100 -0.238 0.000 1.142 13 T CB -0.237 68.586 68.868 -0.074 0.000 0.866 13 T HN 0.419 nan 8.240 nan 0.000 0.444 14 Q N 0.193 119.911 119.800 -0.136 0.000 2.050 14 Q HA -0.041 4.346 4.340 0.080 0.000 0.202 14 Q C 2.370 178.290 176.000 -0.133 0.000 0.980 14 Q CA 1.049 56.784 55.803 -0.114 0.000 0.840 14 Q CB -0.389 28.301 28.738 -0.081 0.000 0.898 14 Q HN 0.319 nan 8.270 nan 0.000 0.424 15 L N 0.463 121.595 121.223 -0.151 0.000 2.012 15 L HA -0.180 4.207 4.340 0.080 0.000 0.210 15 L C 2.118 178.909 176.870 -0.133 0.000 1.073 15 L CA 1.787 56.553 54.840 -0.123 0.000 0.748 15 L CB -0.335 41.635 42.059 -0.148 0.000 0.891 15 L HN 0.244 nan 8.230 nan 0.000 0.431 16 M N -1.632 117.822 119.600 -0.244 0.000 2.117 16 M HA -0.209 4.319 4.480 0.080 0.000 0.262 16 M C 2.509 178.644 176.300 -0.275 0.000 1.065 16 M CA 1.890 56.999 55.300 -0.318 0.000 1.114 16 M CB -0.471 31.778 32.600 -0.584 0.000 1.361 16 M HN 0.429 nan 8.290 nan 0.000 0.408 17 S N 0.841 116.408 115.700 -0.222 0.000 2.368 17 S HA -0.144 4.374 4.470 0.080 0.000 0.225 17 S C 1.813 176.353 174.600 -0.100 0.000 1.030 17 S CA 1.134 59.241 58.200 -0.155 0.000 0.999 17 S CB -0.281 62.846 63.200 -0.123 0.000 0.844 17 S HN 0.471 nan 8.310 nan 0.000 0.459 18 L N 0.789 121.960 121.223 -0.088 0.000 2.017 18 L HA -0.084 4.304 4.340 0.080 0.000 0.208 18 L C 2.109 178.965 176.870 -0.024 0.000 1.073 18 L CA 1.327 56.130 54.840 -0.061 0.000 0.745 18 L CB -0.294 41.719 42.059 -0.076 0.000 0.894 18 L HN 0.348 nan 8.230 nan 0.000 0.432 19 I N -0.211 120.360 120.570 0.002 0.000 2.233 19 I HA -0.287 3.931 4.170 0.080 0.000 0.243 19 I C 2.500 178.662 176.117 0.076 0.000 1.093 19 I CA 1.511 62.852 61.300 0.067 0.000 1.380 19 I CB -0.813 37.277 38.000 0.149 0.000 1.067 19 I HN 0.333 nan 8.210 nan 0.000 0.413 20 I N 0.990 121.583 120.570 0.038 0.000 2.614 20 I HA -0.253 3.965 4.170 0.080 0.000 0.258 20 I C 1.798 177.938 176.117 0.038 0.000 1.189 20 I CA 1.154 62.487 61.300 0.057 0.000 1.462 20 I CB -0.068 37.923 38.000 -0.013 0.000 1.092 20 I HN 0.262 nan 8.210 nan 0.000 0.442 21 N N -0.102 118.607 118.700 0.014 0.000 2.325 21 N HA 0.002 4.790 4.740 0.080 0.000 0.182 21 N C 0.718 176.247 175.510 0.030 0.000 1.088 21 N CA 0.198 53.257 53.050 0.014 0.000 0.879 21 N CB 0.125 38.607 38.487 -0.009 0.000 0.983 21 N HN 0.195 nan 8.380 nan 0.000 0.471 22 T N 0.848 115.429 114.554 0.044 0.000 2.940 22 T HA 0.106 4.504 4.350 0.080 0.000 0.309 22 T C 1.409 176.169 174.700 0.101 0.000 1.056 22 T CA -0.214 61.925 62.100 0.065 0.000 1.137 22 T CB 0.784 69.694 68.868 0.071 0.000 0.976 22 T HN 0.015 nan 8.240 nan 0.000 0.547 23 V N 4.018 123.993 119.914 0.101 0.000 3.577 23 V HA 0.319 4.487 4.120 0.080 0.000 0.294 23 V C 0.670 176.849 176.094 0.142 0.000 1.317 23 V CA -0.732 61.627 62.300 0.099 0.000 1.169 23 V CB -1.976 29.885 31.823 0.063 0.000 1.011 23 V HN 0.839 nan 8.190 nan 0.000 0.426 24 Y N 2.603 122.927 120.300 0.039 0.000 3.073 24 Y HA -0.003 4.599 4.550 0.086 0.000 0.343 24 Y C 1.852 177.787 175.900 0.058 0.000 1.274 24 Y CA 0.766 58.895 58.100 0.048 0.000 1.554 24 Y CB 1.036 39.532 38.460 0.059 0.000 1.250 24 Y HN 0.427 nan 8.280 nan 0.000 0.622 25 S N 1.976 117.395 115.700 -0.469 0.000 2.458 25 S HA -0.055 4.463 4.470 0.080 0.000 0.223 25 S C 0.914 175.244 174.600 -0.450 0.000 1.019 25 S CA 0.586 58.568 58.200 -0.364 0.000 0.937 25 S CB -0.146 62.918 63.200 -0.228 0.000 0.788 25 S HN 0.700 nan 8.310 nan 0.000 0.511 26 N N 1.714 119.813 118.700 -1.002 0.000 2.994 26 N HA 0.309 5.097 4.740 0.080 0.000 0.306 26 N C 0.576 176.077 175.510 -0.015 0.000 1.348 26 N CA -0.149 52.629 53.050 -0.452 0.000 1.109 26 N CB -0.184 38.085 38.487 -0.363 0.000 1.415 26 N HN 0.396 nan 8.380 nan 0.000 0.529 27 K N -0.092 120.361 120.400 0.089 0.000 2.281 27 K HA -0.181 4.187 4.320 0.080 0.000 0.203 27 K C 1.389 178.143 176.600 0.255 0.000 1.046 27 K CA 1.119 57.554 56.287 0.248 0.000 0.938 27 K CB 0.165 32.791 32.500 0.209 0.000 0.737 27 K HN 0.585 nan 8.250 nan 0.000 0.458 28 E N 1.416 121.748 120.200 0.220 0.000 2.333 28 E HA -0.197 4.201 4.350 0.080 0.000 0.198 28 E C 1.682 178.226 176.600 -0.093 0.000 1.007 28 E CA 1.029 57.502 56.400 0.121 0.000 0.845 28 E CB -0.650 29.182 29.700 0.220 0.000 0.766 28 E HN 0.520 nan 8.360 nan 0.000 0.507 29 I N -0.296 120.260 120.570 -0.024 0.000 2.700 29 I HA -0.156 4.062 4.170 0.080 0.000 0.261 29 I C 2.303 178.332 176.117 -0.147 0.000 1.219 29 I CA 0.852 62.065 61.300 -0.145 0.000 1.463 29 I CB -0.860 37.131 38.000 -0.015 0.000 1.092 29 I HN 0.143 nan 8.210 nan 0.000 0.452 30 F N 0.858 120.725 119.950 -0.139 0.000 2.161 30 F HA -0.128 4.445 4.527 0.077 0.000 0.300 30 F C 1.930 177.629 175.800 -0.167 0.000 1.089 30 F CA 1.224 59.124 58.000 -0.166 0.000 1.282 30 F CB -0.991 37.880 39.000 -0.215 0.000 1.010 30 F HN 0.128 nan 8.300 nan 0.000 0.485 31 L N 1.328 121.667 121.223 -1.473 0.000 2.046 31 L HA -0.088 4.299 4.340 0.080 0.000 0.208 31 L C 2.842 179.454 176.870 -0.429 0.000 1.077 31 L CA 1.848 56.060 54.840 -1.046 0.000 0.747 31 L CB -1.033 40.438 42.059 -0.980 0.000 0.896 31 L HN 0.341 nan 8.230 nan 0.000 0.432 32 R N -0.728 119.575 120.500 -0.329 0.000 2.091 32 R HA -0.171 4.217 4.340 0.080 0.000 0.238 32 R C 1.979 178.209 176.300 -0.116 0.000 1.136 32 R CA 1.584 57.588 56.100 -0.160 0.000 0.959 32 R CB -0.162 30.053 30.300 -0.141 0.000 0.856 32 R HN 0.386 nan 8.270 nan 0.000 0.437 33 E N 0.906 121.030 120.200 -0.126 0.000 2.072 33 E HA -0.168 4.230 4.350 0.080 0.000 0.191 33 E C 2.164 178.726 176.600 -0.063 0.000 0.985 33 E CA 1.144 57.500 56.400 -0.074 0.000 0.801 33 E CB -0.238 29.427 29.700 -0.060 0.000 0.750 33 E HN 0.446 nan 8.360 nan 0.000 0.452 34 L N 0.320 121.492 121.223 -0.085 0.000 2.156 34 L HA -0.055 4.332 4.340 0.080 0.000 0.208 34 L C 2.545 179.384 176.870 -0.052 0.000 1.095 34 L CA 0.659 55.465 54.840 -0.057 0.000 0.770 34 L CB -0.363 41.666 42.059 -0.049 0.000 0.914 34 L HN 0.054 nan 8.230 nan 0.000 0.439 35 I N -0.668 119.860 120.570 -0.069 0.000 2.315 35 I HA -0.257 3.960 4.170 0.080 0.000 0.248 35 I C 2.844 178.954 176.117 -0.011 0.000 1.117 35 I CA 1.147 62.425 61.300 -0.037 0.000 1.404 35 I CB -0.122 37.855 38.000 -0.039 0.000 1.071 35 I HN 0.228 nan 8.210 nan 0.000 0.419 36 S N 1.183 116.874 115.700 -0.015 0.000 2.368 36 S HA -0.177 4.341 4.470 0.080 0.000 0.224 36 S C 1.858 176.454 174.600 -0.007 0.000 1.029 36 S CA 1.665 59.867 58.200 0.003 0.000 0.988 36 S CB -0.234 62.964 63.200 -0.004 0.000 0.838 36 S HN 0.391 nan 8.310 nan 0.000 0.462 37 N N 1.806 120.493 118.700 -0.022 0.000 2.188 37 N HA 0.070 4.858 4.740 0.080 0.000 0.184 37 N C 1.868 177.347 175.510 -0.053 0.000 1.018 37 N CA 1.322 54.352 53.050 -0.034 0.000 0.858 37 N CB -0.884 37.589 38.487 -0.023 0.000 0.989 37 N HN 0.531 nan 8.380 nan 0.000 0.426 38 A N 0.030 122.819 122.820 -0.052 0.000 1.877 38 A HA -0.124 4.244 4.320 0.080 0.000 0.216 38 A C 2.437 179.955 177.584 -0.110 0.000 1.186 38 A CA 1.948 53.932 52.037 -0.088 0.000 0.620 38 A CB -1.009 17.947 19.000 -0.073 0.000 0.822 38 A HN 0.317 nan 8.150 nan 0.000 0.443 39 S N -0.284 115.400 115.700 -0.027 0.000 2.368 39 S HA -0.196 4.322 4.470 0.080 0.000 0.225 39 S C 1.656 176.280 174.600 0.040 0.000 1.030 39 S CA 1.775 60.014 58.200 0.065 0.000 0.999 39 S CB -0.550 62.758 63.200 0.180 0.000 0.844 39 S HN 0.556 nan 8.310 nan 0.000 0.459 40 D N 1.354 121.756 120.400 0.003 0.000 2.117 40 D HA 0.001 4.689 4.640 0.080 0.000 0.197 40 D C 2.195 178.463 176.300 -0.053 0.000 0.987 40 D CA 1.315 55.306 54.000 -0.014 0.000 0.829 40 D CB -0.645 40.136 40.800 -0.033 0.000 0.961 40 D HN 0.496 nan 8.370 nan 0.000 0.460 41 A N 0.322 123.084 122.820 -0.096 0.000 1.930 41 A HA -0.090 4.278 4.320 0.080 0.000 0.217 41 A C 2.337 179.826 177.584 -0.158 0.000 1.175 41 A CA 0.812 52.775 52.037 -0.125 0.000 0.627 41 A CB -0.669 18.243 19.000 -0.145 0.000 0.815 41 A HN 0.202 nan 8.150 nan 0.000 0.443 42 L N -0.623 120.449 121.223 -0.251 0.000 2.093 42 L HA -0.152 4.236 4.340 0.080 0.000 0.208 42 L C 2.017 178.803 176.870 -0.140 0.000 1.085 42 L CA 1.194 55.797 54.840 -0.394 0.000 0.755 42 L CB -0.470 40.955 42.059 -1.057 0.000 0.904 42 L HN 0.263 nan 8.230 nan 0.000 0.435 43 D N -0.015 120.393 120.400 0.013 0.000 2.117 43 D HA -0.162 4.526 4.640 0.080 0.000 0.197 43 D C 2.195 178.548 176.300 0.088 0.000 0.987 43 D CA 0.991 55.071 54.000 0.133 0.000 0.829 43 D CB -0.030 40.835 40.800 0.108 0.000 0.961 43 D HN 0.127 nan 8.370 nan 0.000 0.460 44 K N 0.460 120.872 120.400 0.021 0.000 2.026 44 K HA -0.116 4.252 4.320 0.080 0.000 0.208 44 K C 2.216 178.849 176.600 0.056 0.000 1.048 44 K CA 0.349 56.652 56.287 0.027 0.000 0.929 44 K CB -0.654 31.830 32.500 -0.026 0.000 0.713 44 K HN 0.200 nan 8.250 nan 0.000 0.439 45 I N 1.594 122.166 120.570 0.003 0.000 2.315 45 I HA -0.180 4.038 4.170 0.080 0.000 0.248 45 I C 2.329 178.464 176.117 0.030 0.000 1.117 45 I CA 1.192 62.491 61.300 -0.002 0.000 1.404 45 I CB -0.084 37.884 38.000 -0.054 0.000 1.071 45 I HN 0.058 nan 8.210 nan 0.000 0.419 46 R N -1.092 119.441 120.500 0.055 0.000 2.081 46 R HA -0.226 4.162 4.340 0.080 0.000 0.235 46 R C 2.360 178.712 176.300 0.086 0.000 1.131 46 R CA 1.985 58.132 56.100 0.079 0.000 0.960 46 R CB -0.689 29.693 30.300 0.137 0.000 0.856 46 R HN 0.424 nan 8.270 nan 0.000 0.436 47 Y N 1.654 121.961 120.300 0.012 0.000 2.200 47 Y HA -0.219 4.381 4.550 0.084 0.000 0.290 47 Y C 2.462 178.361 175.900 -0.002 0.000 1.137 47 Y CA 1.663 59.767 58.100 0.006 0.000 1.163 47 Y CB -0.029 38.433 38.460 0.003 0.000 0.988 47 Y HN -0.125 nan 8.280 nan 0.000 0.518 48 K N -0.038 120.449 120.400 0.145 0.000 2.103 48 K HA -0.190 4.178 4.320 0.080 0.000 0.207 48 K C 2.216 178.798 176.600 -0.031 0.000 1.048 48 K CA 1.634 57.958 56.287 0.060 0.000 0.930 48 K CB -0.387 32.152 32.500 0.064 0.000 0.716 48 K HN 0.462 nan 8.250 nan 0.000 0.444 49 S N 0.650 116.333 115.700 -0.028 0.000 2.507 49 S HA -0.085 4.433 4.470 0.080 0.000 0.235 49 S C 1.916 176.472 174.600 -0.074 0.000 0.988 49 S CA 0.594 58.770 58.200 -0.039 0.000 0.944 49 S CB -0.419 62.771 63.200 -0.018 0.000 0.762 49 S HN 0.329 nan 8.310 nan 0.000 0.526 50 L N 0.747 121.885 121.223 -0.142 0.000 2.131 50 L HA -0.003 4.385 4.340 0.080 0.000 0.210 50 L C 2.192 178.981 176.870 -0.134 0.000 1.092 50 L CA 1.275 56.011 54.840 -0.174 0.000 0.759 50 L CB -0.365 41.495 42.059 -0.333 0.000 0.903 50 L HN 0.366 nan 8.230 nan 0.000 0.435 51 S N -2.476 113.150 115.700 -0.124 0.000 2.603 51 S HA 0.073 4.591 4.470 0.080 0.000 0.232 51 S C -0.018 174.553 174.600 -0.048 0.000 1.016 51 S CA -0.172 57.980 58.200 -0.080 0.000 0.976 51 S CB 0.424 63.577 63.200 -0.078 0.000 0.921 51 S HN 0.235 nan 8.310 nan 0.000 0.516 52 D N 1.243 121.617 120.400 -0.044 0.000 2.846 52 D HA 0.228 4.916 4.640 0.080 0.000 0.279 52 D C -2.126 174.160 176.300 -0.023 0.000 1.222 52 D CA -1.583 52.402 54.000 -0.026 0.000 0.769 52 D CB 1.062 41.852 40.800 -0.017 0.000 1.299 52 D HN -0.033 nan 8.370 nan 0.000 0.537 53 P HA -0.186 nan 4.420 nan 0.000 0.217 53 P C 1.264 178.558 177.300 -0.009 0.000 1.148 53 P CA 0.802 63.892 63.100 -0.017 0.000 0.828 53 P CB 0.517 32.207 31.700 -0.016 0.000 0.783 54 K N -0.334 120.061 120.400 -0.008 0.000 2.211 54 K HA -0.142 4.226 4.320 0.080 0.000 0.204 54 K C 2.311 178.909 176.600 -0.003 0.000 1.047 54 K CA 0.938 57.223 56.287 -0.004 0.000 0.935 54 K CB -0.194 32.305 32.500 -0.003 0.000 0.728 54 K HN 0.192 nan 8.250 nan 0.000 0.452 55 Q N 0.136 119.932 119.800 -0.006 0.000 2.297 55 Q HA -0.159 4.229 4.340 0.080 0.000 0.208 55 Q C 1.808 177.803 176.000 -0.008 0.000 0.981 55 Q CA 0.916 56.715 55.803 -0.006 0.000 0.876 55 Q CB -0.017 28.717 28.738 -0.008 0.000 0.921 55 Q HN 0.223 nan 8.270 nan 0.000 0.446 56 L N 0.858 122.078 121.223 -0.005 0.000 2.240 56 L HA -0.056 4.332 4.340 0.080 0.000 0.211 56 L C 1.897 178.770 176.870 0.004 0.000 1.106 56 L CA 1.311 56.149 54.840 -0.003 0.000 0.793 56 L CB -0.458 41.602 42.059 0.003 0.000 0.927 56 L HN 0.166 nan 8.230 nan 0.000 0.446 57 E N -0.932 119.271 120.200 0.005 0.000 2.209 57 E HA -0.224 4.174 4.350 0.080 0.000 0.196 57 E C 1.784 178.391 176.600 0.012 0.000 0.993 57 E CA 1.604 58.010 56.400 0.010 0.000 0.819 57 E CB -0.138 29.566 29.700 0.008 0.000 0.745 57 E HN 0.612 nan 8.360 nan 0.000 0.477 58 T N -1.015 113.543 114.554 0.008 0.000 3.007 58 T HA -0.126 4.272 4.350 0.080 0.000 0.270 58 T C 0.763 175.474 174.700 0.018 0.000 1.107 58 T CA 1.024 63.131 62.100 0.010 0.000 1.118 58 T CB 0.127 68.998 68.868 0.004 0.000 0.889 58 T HN -0.011 nan 8.240 nan 0.000 0.506 59 E N 0.549 120.761 120.200 0.019 0.000 2.656 59 E HA 0.270 4.668 4.350 0.080 0.000 0.395 59 E C -2.748 173.876 176.600 0.040 0.000 1.028 59 E CA -1.385 55.039 56.400 0.040 0.000 0.728 59 E CB 0.637 30.353 29.700 0.027 0.000 1.577 59 E HN -0.041 nan 8.360 nan 0.000 0.384 60 P HA -0.023 nan 4.420 nan 0.000 0.219 60 P C -0.345 177.002 177.300 0.079 0.000 1.146 60 P CA 0.795 63.926 63.100 0.051 0.000 0.808 60 P CB 0.238 31.966 31.700 0.046 0.000 0.779 61 D N 0.074 120.555 120.400 0.134 0.000 2.317 61 D HA 0.180 4.868 4.640 0.080 0.000 0.252 61 D C 0.127 176.556 176.300 0.215 0.000 1.174 61 D CA 0.144 54.279 54.000 0.224 0.000 0.866 61 D CB 0.392 41.384 40.800 0.320 0.000 1.127 61 D HN 0.055 nan 8.370 nan 0.000 0.467 62 L N 4.412 125.730 121.223 0.158 0.000 2.262 62 L HA 0.483 4.871 4.340 0.080 0.000 0.288 62 L C -0.395 176.533 176.870 0.097 0.000 1.035 62 L CA -0.796 54.032 54.840 -0.020 0.000 0.820 62 L CB -0.259 41.821 42.059 0.036 0.000 1.204 62 L HN 0.305 nan 8.230 nan 0.000 0.424 63 F N 2.060 121.977 119.950 -0.054 0.000 2.711 63 F HA 0.750 5.326 4.527 0.081 0.000 0.313 63 F C -1.245 174.527 175.800 -0.048 0.000 1.141 63 F CA -1.279 56.717 58.000 -0.005 0.000 0.941 63 F CB 1.330 40.337 39.000 0.012 0.000 1.349 63 F HN 0.040 nan 8.300 nan 0.000 0.464 64 I N 1.976 122.697 120.570 0.252 0.000 2.465 64 I HA 0.560 4.778 4.170 0.080 0.000 0.291 64 I C -0.815 175.470 176.117 0.281 0.000 1.014 64 I CA -0.713 60.676 61.300 0.148 0.000 1.093 64 I CB 2.226 40.275 38.000 0.081 0.000 1.267 64 I HN 0.727 nan 8.210 nan 0.000 0.431 65 R N 6.567 127.223 120.500 0.261 0.000 2.575 65 R HA 0.701 5.089 4.340 0.080 0.000 0.293 65 R C -1.760 174.601 176.300 0.101 0.000 0.983 65 R CA -0.581 55.631 56.100 0.186 0.000 0.887 65 R CB 1.839 32.273 30.300 0.223 0.000 1.184 65 R HN 0.594 nan 8.270 nan 0.000 0.445 66 I N 3.130 123.737 120.570 0.062 0.000 2.389 66 I HA 0.303 4.521 4.170 0.080 0.000 0.288 66 I C -0.603 175.534 176.117 0.034 0.000 0.999 66 I CA -0.496 60.831 61.300 0.045 0.000 1.129 66 I CB 2.374 40.397 38.000 0.038 0.000 1.288 66 I HN 0.533 nan 8.210 nan 0.000 0.444 67 T N 7.058 121.630 114.554 0.029 0.000 2.892 67 T HA 0.367 4.765 4.350 0.080 0.000 0.311 67 T C -2.629 172.076 174.700 0.009 0.000 1.033 67 T CA -1.391 60.719 62.100 0.016 0.000 0.991 67 T CB 1.241 70.115 68.868 0.010 0.000 0.981 67 T HN 0.257 nan 8.240 nan 0.000 0.457 68 P HA 0.375 nan 4.420 nan 0.000 0.279 68 P C -0.793 176.505 177.300 -0.003 0.000 1.239 68 P CA -0.713 62.394 63.100 0.013 0.000 0.789 68 P CB 0.924 32.641 31.700 0.029 0.000 0.933 69 K N 4.236 124.626 120.400 -0.018 0.000 2.624 69 K HA 0.256 4.624 4.320 0.080 0.000 0.200 69 K C -2.085 174.507 176.600 -0.014 0.000 1.036 69 K CA -1.757 54.518 56.287 -0.021 0.000 1.029 69 K CB 1.291 33.765 32.500 -0.042 0.000 1.317 69 K HN 0.186 nan 8.250 nan 0.000 0.555 70 P HA -0.270 nan 4.420 nan 0.000 0.216 70 P C 0.621 177.927 177.300 0.011 0.000 1.167 70 P CA 1.583 64.687 63.100 0.006 0.000 0.914 70 P CB 0.333 32.037 31.700 0.007 0.000 0.793 71 E N -0.558 119.649 120.200 0.012 0.000 2.070 71 E HA -0.240 4.158 4.350 0.080 0.000 0.197 71 E C 1.925 178.543 176.600 0.029 0.000 1.004 71 E CA 1.434 57.845 56.400 0.020 0.000 0.805 71 E CB -0.771 28.940 29.700 0.019 0.000 0.744 71 E HN 0.409 nan 8.360 nan 0.000 0.451 72 Q N 0.191 120.006 119.800 0.025 0.000 2.403 72 Q HA 0.133 4.520 4.340 0.080 0.000 0.203 72 Q C -0.375 175.648 176.000 0.038 0.000 0.932 72 Q CA 0.124 55.953 55.803 0.043 0.000 0.945 72 Q CB 0.243 28.998 28.738 0.027 0.000 1.045 72 Q HN 0.089 nan 8.270 nan 0.000 0.511 73 K N -0.424 119.986 120.400 0.018 0.000 3.077 73 K HA -0.171 4.197 4.320 0.080 0.000 0.264 73 K C -1.109 175.472 176.600 -0.033 0.000 1.008 73 K CA 0.138 56.435 56.287 0.018 0.000 0.740 73 K CB -1.863 30.670 32.500 0.056 0.000 1.273 73 K HN 0.044 nan 8.250 nan 0.000 0.477 74 V N 0.926 120.781 119.914 -0.099 0.000 2.769 74 V HA 0.601 4.769 4.120 0.080 0.000 0.312 74 V C -0.607 175.407 176.094 -0.132 0.000 1.061 74 V CA -0.977 61.186 62.300 -0.228 0.000 0.931 74 V CB 1.932 33.516 31.823 -0.398 0.000 1.010 74 V HN 0.249 nan 8.190 nan 0.000 0.433 75 L N 3.832 124.976 121.223 -0.132 0.000 2.376 75 L HA 0.624 5.012 4.340 0.080 0.000 0.275 75 L C -0.481 176.355 176.870 -0.057 0.000 0.987 75 L CA 0.140 54.956 54.840 -0.041 0.000 0.828 75 L CB 1.854 43.936 42.059 0.038 0.000 1.249 75 L HN 0.690 nan 8.230 nan 0.000 0.409 76 E N 5.077 125.259 120.200 -0.029 0.000 2.179 76 E HA 0.525 4.923 4.350 0.080 0.000 0.275 76 E C -1.222 175.389 176.600 0.018 0.000 0.945 76 E CA -0.576 55.813 56.400 -0.018 0.000 0.792 76 E CB 2.268 31.958 29.700 -0.017 0.000 1.125 76 E HN 0.473 nan 8.360 nan 0.000 0.397 77 I N 3.125 123.707 120.570 0.020 0.000 2.411 77 I HA 0.289 4.506 4.170 0.080 0.000 0.284 77 I C -0.266 175.865 176.117 0.023 0.000 1.012 77 I CA -0.448 60.868 61.300 0.026 0.000 1.119 77 I CB 1.174 39.185 38.000 0.018 0.000 1.261 77 I HN 0.293 nan 8.210 nan 0.000 0.448 78 R N 4.904 125.430 120.500 0.043 0.000 2.732 78 R HA 0.807 5.195 4.340 0.080 0.000 0.278 78 R C -1.613 174.679 176.300 -0.014 0.000 0.976 78 R CA -0.434 55.689 56.100 0.039 0.000 0.963 78 R CB 1.435 31.802 30.300 0.111 0.000 1.150 78 R HN 0.704 nan 8.270 nan 0.000 0.478 79 D N -0.242 120.079 120.400 -0.131 0.000 2.661 79 D HA 0.230 4.918 4.640 0.080 0.000 0.228 79 D C -1.131 174.896 176.300 -0.455 0.000 1.210 79 D CA -0.838 52.970 54.000 -0.320 0.000 0.826 79 D CB 1.830 42.481 40.800 -0.247 0.000 1.542 79 D HN 0.414 nan 8.370 nan 0.000 0.447 80 S N -0.108 115.153 115.700 -0.733 0.000 2.519 80 S HA 0.520 5.038 4.470 0.080 0.000 0.245 80 S C 0.881 175.257 174.600 -0.373 0.000 1.152 80 S CA -0.547 57.309 58.200 -0.574 0.000 1.175 80 S CB -0.089 62.645 63.200 -0.776 0.000 0.829 80 S HN 0.688 nan 8.310 nan 0.000 0.472 81 G N 1.270 109.881 108.800 -0.315 0.000 2.485 81 G HA2 0.424 4.432 3.960 0.080 0.000 0.260 81 G HA3 0.424 4.432 3.960 0.080 0.000 0.260 81 G C 0.745 175.549 174.900 -0.159 0.000 1.459 81 G CA -0.647 44.307 45.100 -0.243 0.000 1.060 81 G HN 0.411 nan 8.290 nan 0.000 0.546 82 I N -0.140 120.355 120.570 -0.124 0.000 2.454 82 I HA 0.124 4.342 4.170 0.080 0.000 0.254 82 I C 1.453 177.522 176.117 -0.080 0.000 1.156 82 I CA 1.611 62.860 61.300 -0.086 0.000 1.433 82 I CB -0.489 37.470 38.000 -0.069 0.000 1.082 82 I HN 0.957 nan 8.210 nan 0.000 0.432 83 G N 0.795 109.537 108.800 -0.096 0.000 2.855 83 G HA2 -0.268 3.740 3.960 0.080 0.000 0.352 83 G HA3 -0.268 3.740 3.960 0.080 0.000 0.352 83 G C -0.486 174.363 174.900 -0.085 0.000 1.415 83 G CA -0.161 44.890 45.100 -0.082 0.000 0.871 83 G HN 0.252 nan 8.290 nan 0.000 0.543 84 M N 1.157 120.711 119.600 -0.078 0.000 2.327 84 M HA 0.440 4.968 4.480 0.080 0.000 0.298 84 M C 0.777 177.042 176.300 -0.058 0.000 1.065 84 M CA -0.360 54.882 55.300 -0.096 0.000 0.916 84 M CB 2.501 35.005 32.600 -0.160 0.000 1.630 84 M HN 1.099 nan 8.290 nan 0.000 0.442 85 T N -1.494 113.019 114.554 -0.067 0.000 2.754 85 T HA 0.234 4.632 4.350 0.080 0.000 0.286 85 T C 1.032 175.640 174.700 -0.153 0.000 0.997 85 T CA -0.490 61.576 62.100 -0.057 0.000 0.982 85 T CB 1.176 70.009 68.868 -0.058 0.000 1.027 85 T HN 0.836 nan 8.240 nan 0.000 0.529 86 K N 0.261 120.478 120.400 -0.305 0.000 2.032 86 K HA -0.147 4.221 4.320 0.080 0.000 0.209 86 K C 2.445 178.857 176.600 -0.313 0.000 1.048 86 K CA 1.437 57.389 56.287 -0.558 0.000 0.927 86 K CB -0.939 30.950 32.500 -1.017 0.000 0.712 86 K HN 0.721 nan 8.250 nan 0.000 0.441 87 A N 1.278 123.966 122.820 -0.221 0.000 1.902 87 A HA -0.194 4.174 4.320 0.080 0.000 0.217 87 A C 1.855 179.345 177.584 -0.156 0.000 1.181 87 A CA 1.760 53.701 52.037 -0.160 0.000 0.623 87 A CB -0.461 18.477 19.000 -0.103 0.000 0.818 87 A HN 0.511 nan 8.150 nan 0.000 0.443 88 E N -0.270 119.839 120.200 -0.153 0.000 2.072 88 E HA -0.125 4.273 4.350 0.080 0.000 0.191 88 E C 1.955 178.422 176.600 -0.221 0.000 0.985 88 E CA 0.999 57.302 56.400 -0.161 0.000 0.801 88 E CB -0.274 29.339 29.700 -0.144 0.000 0.750 88 E HN 0.623 nan 8.360 nan 0.000 0.452 89 L N 0.620 121.703 121.223 -0.234 0.000 2.012 89 L HA -0.219 4.169 4.340 0.080 0.000 0.210 89 L C 2.430 179.128 176.870 -0.287 0.000 1.073 89 L CA 1.086 55.742 54.840 -0.307 0.000 0.748 89 L CB -0.321 41.642 42.059 -0.159 0.000 0.891 89 L HN 0.164 nan 8.230 nan 0.000 0.431 90 I N -0.535 119.920 120.570 -0.191 0.000 2.252 90 I HA -0.294 3.924 4.170 0.080 0.000 0.245 90 I C 2.485 178.539 176.117 -0.105 0.000 1.102 90 I CA 1.245 62.452 61.300 -0.156 0.000 1.385 90 I CB -0.417 37.342 38.000 -0.403 0.000 1.064 90 I HN 0.387 nan 8.210 nan 0.000 0.414 91 N N 1.234 119.854 118.700 -0.133 0.000 2.092 91 N HA -0.155 4.633 4.740 0.080 0.000 0.189 91 N C 1.518 176.963 175.510 -0.109 0.000 1.040 91 N CA 1.646 54.643 53.050 -0.090 0.000 0.845 91 N CB -0.174 38.260 38.487 -0.088 0.000 1.017 91 N HN 0.425 nan 8.380 nan 0.000 0.426 92 N N 0.106 118.694 118.700 -0.186 0.000 2.309 92 N HA -0.027 4.761 4.740 0.080 0.000 0.182 92 N C 0.373 175.699 175.510 -0.306 0.000 1.018 92 N CA 0.435 53.349 53.050 -0.227 0.000 0.876 92 N CB 0.253 38.572 38.487 -0.280 0.000 0.972 92 N HN 0.235 nan 8.380 nan 0.000 0.434 93 L N -0.106 120.853 121.223 -0.440 0.000 3.100 93 L HA 0.408 4.795 4.340 0.080 0.000 0.259 93 L C 0.848 177.629 176.870 -0.149 0.000 1.316 93 L CA -0.407 54.100 54.840 -0.555 0.000 0.992 93 L CB 0.756 41.961 42.059 -1.423 0.000 1.390 93 L HN 0.180 nan 8.230 nan 0.000 0.550 94 G N -0.227 108.616 108.800 0.073 0.000 4.455 94 G HA2 -0.223 3.784 3.960 0.080 0.000 0.182 94 G HA3 -0.223 3.784 3.960 0.080 0.000 0.182 94 G C 1.008 176.113 174.900 0.341 0.000 1.631 94 G CA 0.417 45.669 45.100 0.253 0.000 0.878 94 G HN 0.222 nan 8.290 nan 0.000 0.295 95 T N -0.111 114.606 114.554 0.273 0.000 2.951 95 T HA 0.277 4.675 4.350 0.080 0.000 0.268 95 T C 1.094 175.887 174.700 0.155 0.000 1.073 95 T CA 0.831 63.072 62.100 0.234 0.000 1.134 95 T CB 0.081 69.065 68.868 0.193 0.000 0.884 95 T HN 0.194 nan 8.240 nan 0.000 0.479 96 I N 2.240 122.878 120.570 0.114 0.000 2.428 96 I HA 0.580 4.798 4.170 0.080 0.000 0.296 96 I C 0.846 177.017 176.117 0.089 0.000 0.985 96 I CA -1.992 59.356 61.300 0.080 0.000 1.260 96 I CB 0.457 38.481 38.000 0.040 0.000 1.389 96 I HN 0.266 nan 8.210 nan 0.000 0.484 97 A N 6.637 129.501 122.820 0.074 0.000 2.511 97 A HA 0.191 4.559 4.320 0.080 0.000 0.242 97 A C 0.291 177.911 177.584 0.060 0.000 1.069 97 A CA -0.085 51.993 52.037 0.068 0.000 0.763 97 A CB -0.022 19.011 19.000 0.054 0.000 1.001 97 A HN 0.539 nan 8.150 nan 0.000 0.498 98 K N 1.977 122.415 120.400 0.064 0.000 2.213 98 K HA 0.252 4.620 4.320 0.080 0.000 0.270 98 K C 1.464 178.105 176.600 0.068 0.000 1.002 98 K CA 0.348 56.675 56.287 0.067 0.000 0.868 98 K CB 1.490 34.041 32.500 0.085 0.000 1.093 98 K HN 0.867 nan 8.250 nan 0.000 0.454 99 S N 1.759 117.498 115.700 0.065 0.000 2.368 99 S HA -0.192 4.326 4.470 0.080 0.000 0.226 99 S C 1.781 176.449 174.600 0.113 0.000 1.044 99 S CA 1.611 59.855 58.200 0.073 0.000 1.062 99 S CB -0.479 62.755 63.200 0.058 0.000 0.931 99 S HN 0.708 nan 8.310 nan 0.000 0.440 100 G N 0.788 109.678 108.800 0.150 0.000 2.744 100 G HA2 0.098 4.106 3.960 0.080 0.000 0.211 100 G HA3 0.098 4.106 3.960 0.080 0.000 0.211 100 G C 1.194 176.228 174.900 0.223 0.000 1.143 100 G CA 0.888 46.147 45.100 0.265 0.000 0.788 100 G HN 0.551 nan 8.290 nan 0.000 0.534 101 T N 1.226 115.856 114.554 0.127 0.000 2.580 101 T HA -0.178 4.220 4.350 0.080 0.000 0.265 101 T C 2.325 177.060 174.700 0.058 0.000 1.063 101 T CA 1.675 63.822 62.100 0.078 0.000 1.170 101 T CB -0.122 68.756 68.868 0.017 0.000 0.863 101 T HN 0.233 nan 8.240 nan 0.000 0.418 102 K N 1.440 121.862 120.400 0.037 0.000 2.097 102 K HA 0.164 4.532 4.320 0.080 0.000 0.205 102 K C 2.303 178.895 176.600 -0.012 0.000 1.050 102 K CA 1.256 57.543 56.287 0.001 0.000 0.938 102 K CB -0.916 31.590 32.500 0.009 0.000 0.718 102 K HN 0.310 nan 8.250 nan 0.000 0.442 103 A N -0.075 122.779 122.820 0.057 0.000 1.908 103 A HA -0.171 4.197 4.320 0.080 0.000 0.218 103 A C 2.169 179.648 177.584 -0.175 0.000 1.181 103 A CA 1.674 53.765 52.037 0.090 0.000 0.627 103 A CB -0.888 18.308 19.000 0.326 0.000 0.818 103 A HN 0.439 nan 8.150 nan 0.000 0.445 104 F N 0.113 119.729 119.950 -0.556 0.000 2.146 104 F HA -0.101 4.460 4.527 0.056 0.000 0.298 104 F C 2.250 177.723 175.800 -0.546 0.000 1.096 104 F CA 1.770 59.115 58.000 -1.092 0.000 1.275 104 F CB -0.354 38.194 39.000 -0.753 0.000 1.008 104 F HN 0.147 nan 8.300 nan 0.000 0.480 105 M N -0.109 119.228 119.600 -0.438 0.000 2.159 105 M HA -0.202 4.326 4.480 0.080 0.000 0.263 105 M C 2.023 178.106 176.300 -0.361 0.000 1.063 105 M CA 1.805 56.849 55.300 -0.426 0.000 1.110 105 M CB -0.478 31.999 32.600 -0.206 0.000 1.374 105 M HN 0.201 nan 8.290 nan 0.000 0.411 106 E N 0.228 120.271 120.200 -0.263 0.000 2.107 106 E HA -0.116 4.282 4.350 0.080 0.000 0.191 106 E C 2.103 178.582 176.600 -0.202 0.000 0.982 106 E CA 1.093 57.388 56.400 -0.176 0.000 0.809 106 E CB -0.110 29.536 29.700 -0.091 0.000 0.756 106 E HN 0.489 nan 8.360 nan 0.000 0.459 107 A N 1.486 124.137 122.820 -0.282 0.000 1.877 107 A HA -0.169 4.198 4.320 0.080 0.000 0.216 107 A C 2.204 179.614 177.584 -0.290 0.000 1.186 107 A CA 1.002 52.905 52.037 -0.224 0.000 0.620 107 A CB -0.706 18.147 19.000 -0.246 0.000 0.822 107 A HN 0.142 nan 8.150 nan 0.000 0.443 108 L N -0.549 120.361 121.223 -0.523 0.000 2.043 108 L HA -0.210 4.178 4.340 0.080 0.000 0.212 108 L C 2.869 179.582 176.870 -0.262 0.000 1.075 108 L CA 1.713 56.270 54.840 -0.473 0.000 0.752 108 L CB -0.473 41.179 42.059 -0.677 0.000 0.891 108 L HN 0.365 nan 8.230 nan 0.000 0.432 109 S N -0.600 114.962 115.700 -0.230 0.000 2.399 109 S HA -0.136 4.382 4.470 0.080 0.000 0.231 109 S C 1.923 176.464 174.600 -0.098 0.000 1.022 109 S CA 1.159 59.274 58.200 -0.142 0.000 0.983 109 S CB -0.125 63.002 63.200 -0.123 0.000 0.803 109 S HN 0.516 nan 8.310 nan 0.000 0.480 110 A N -0.152 122.611 122.820 -0.096 0.000 2.167 110 A HA 0.451 4.819 4.320 0.080 0.000 0.214 110 A C 1.607 179.168 177.584 -0.039 0.000 1.151 110 A CA 1.105 53.111 52.037 -0.053 0.000 0.735 110 A CB -0.436 18.542 19.000 -0.036 0.000 0.802 110 A HN 0.841 nan 8.150 nan 0.000 0.467 111 G N -2.543 106.224 108.800 -0.056 0.000 2.205 111 G HA2 0.214 4.222 3.960 0.080 0.000 0.180 111 G HA3 0.214 4.222 3.960 0.080 0.000 0.180 111 G C 0.384 175.275 174.900 -0.015 0.000 1.004 111 G CA 0.032 45.115 45.100 -0.028 0.000 0.670 111 G HN 1.413 nan 8.290 nan 0.000 0.496 112 A N 0.346 123.143 122.820 -0.039 0.000 2.483 112 A HA 0.456 4.824 4.320 0.080 0.000 0.238 112 A C 0.494 178.079 177.584 0.001 0.000 1.070 112 A CA 0.593 52.632 52.037 0.004 0.000 0.770 112 A CB 0.262 19.266 19.000 0.006 0.000 1.008 112 A HN 0.363 nan 8.150 nan 0.000 0.497 113 D N 1.479 121.922 120.400 0.073 0.000 2.389 113 D HA 0.119 4.806 4.640 0.080 0.000 0.247 113 D C 1.269 177.586 176.300 0.028 0.000 1.128 113 D CA -0.145 53.904 54.000 0.081 0.000 0.884 113 D CB 1.154 42.047 40.800 0.154 0.000 1.194 113 D HN 0.185 nan 8.370 nan 0.000 0.441 114 V N 3.352 123.128 119.914 -0.230 0.000 2.568 114 V HA -0.276 3.892 4.120 0.080 0.000 0.253 114 V C 2.451 178.517 176.094 -0.047 0.000 1.072 114 V CA 2.093 64.236 62.300 -0.261 0.000 1.084 114 V CB -0.699 30.525 31.823 -0.999 0.000 0.676 114 V HN 0.684 nan 8.190 nan 0.000 0.469 115 S N -0.625 115.068 115.700 -0.012 0.000 2.500 115 S HA -0.145 4.373 4.470 0.080 0.000 0.239 115 S C 1.728 176.384 174.600 0.094 0.000 0.989 115 S CA 1.256 59.501 58.200 0.076 0.000 0.951 115 S CB -0.542 62.744 63.200 0.143 0.000 0.759 115 S HN 0.585 nan 8.310 nan 0.000 0.523 116 M N 0.558 120.269 119.600 0.185 0.000 2.619 116 M HA 0.193 4.721 4.480 0.080 0.000 0.251 116 M C 1.914 178.318 176.300 0.173 0.000 1.106 116 M CA 0.449 55.904 55.300 0.258 0.000 1.086 116 M CB -0.508 32.366 32.600 0.457 0.000 1.465 116 M HN 0.400 nan 8.290 nan 0.000 0.506 117 I N 0.561 121.045 120.570 -0.144 0.000 2.181 117 I HA -0.297 3.921 4.170 0.080 0.000 0.247 117 I C 2.144 178.087 176.117 -0.289 0.000 1.081 117 I CA 1.871 62.729 61.300 -0.736 0.000 1.340 117 I CB -0.235 37.394 38.000 -0.619 0.000 1.036 117 I HN 0.320 nan 8.210 nan 0.000 0.417 118 G N -0.741 107.993 108.800 -0.111 0.000 2.408 118 G HA2 -0.252 3.755 3.960 0.080 0.000 0.217 118 G HA3 -0.252 3.755 3.960 0.080 0.000 0.217 118 G C 1.484 176.365 174.900 -0.031 0.000 1.150 118 G CA 0.504 45.572 45.100 -0.053 0.000 0.776 118 G HN 0.505 nan 8.290 nan 0.000 0.542 119 Q N -0.920 118.869 119.800 -0.018 0.000 2.364 119 Q HA 0.057 4.445 4.340 0.080 0.000 0.207 119 Q C 1.495 177.380 176.000 -0.192 0.000 0.970 119 Q CA 0.536 56.283 55.803 -0.094 0.000 0.888 119 Q CB -0.086 28.584 28.738 -0.113 0.000 0.951 119 Q HN 0.587 nan 8.270 nan 0.000 0.469 120 F N -0.896 119.003 119.950 -0.084 0.000 2.765 120 F HA 0.217 4.759 4.527 0.026 0.000 0.302 120 F C 1.382 177.149 175.800 -0.055 0.000 1.111 120 F CA 0.485 58.455 58.000 -0.050 0.000 1.359 120 F CB 0.785 39.758 39.000 -0.045 0.000 1.097 120 F HN 0.087 nan 8.300 nan 0.000 0.577 121 G N 0.677 109.509 108.800 0.053 0.000 2.147 121 G HA2 -0.260 3.748 3.960 0.080 0.000 0.244 121 G HA3 -0.260 3.748 3.960 0.080 0.000 0.244 121 G C 0.422 175.367 174.900 0.074 0.000 1.005 121 G CA 0.480 45.605 45.100 0.041 0.000 0.713 121 G HN 0.574 nan 8.290 nan 0.000 0.515 122 V N -3.034 116.915 119.914 0.057 0.000 2.991 122 V HA 0.678 4.846 4.120 0.080 0.000 0.355 122 V C 1.870 178.051 176.094 0.145 0.000 1.384 122 V CA 0.870 63.272 62.300 0.169 0.000 1.171 122 V CB 0.037 31.939 31.823 0.132 0.000 1.190 122 V HN 0.776 nan 8.190 nan 0.000 0.540 123 G N 0.798 109.621 108.800 0.038 0.000 2.462 123 G HA2 -0.290 3.718 3.960 0.080 0.000 0.220 123 G HA3 -0.290 3.718 3.960 0.080 0.000 0.220 123 G C 1.141 176.051 174.900 0.018 0.000 1.121 123 G CA 1.296 46.395 45.100 -0.001 0.000 0.758 123 G HN 0.627 nan 8.290 nan 0.000 0.559 124 F N 0.977 120.836 119.950 -0.152 0.000 2.120 124 F HA -0.152 4.420 4.527 0.075 0.000 0.300 124 F C 2.194 177.794 175.800 -0.333 0.000 1.095 124 F CA 1.247 59.056 58.000 -0.318 0.000 1.249 124 F CB -0.211 38.464 39.000 -0.542 0.000 0.995 124 F HN 0.222 nan 8.300 nan 0.000 0.480 125 Y N 0.535 120.864 120.300 0.048 0.000 2.639 125 Y HA -0.089 4.510 4.550 0.083 0.000 0.297 125 Y C 2.736 178.648 175.900 0.020 0.000 1.151 125 Y CA 0.793 58.931 58.100 0.063 0.000 1.335 125 Y CB -1.181 37.427 38.460 0.247 0.000 0.994 125 Y HN 0.238 nan 8.280 nan 0.000 0.548 126 S N 0.413 116.131 115.700 0.029 0.000 2.507 126 S HA -0.167 4.351 4.470 0.080 0.000 0.235 126 S C 1.821 176.402 174.600 -0.031 0.000 0.988 126 S CA 1.052 59.277 58.200 0.042 0.000 0.944 126 S CB -0.946 62.272 63.200 0.031 0.000 0.762 126 S HN 0.555 nan 8.310 nan 0.000 0.526 127 L N -1.890 119.187 121.223 -0.244 0.000 2.191 127 L HA 0.279 4.667 4.340 0.080 0.000 0.212 127 L C 1.714 178.318 176.870 -0.442 0.000 1.103 127 L CA 1.340 55.925 54.840 -0.426 0.000 0.769 127 L CB -1.476 40.176 42.059 -0.678 0.000 0.908 127 L HN 0.132 nan 8.230 nan 0.000 0.438 128 F N -0.076 119.797 119.950 -0.129 0.000 2.771 128 F HA 0.119 4.691 4.527 0.075 0.000 0.299 128 F C 1.921 177.682 175.800 -0.064 0.000 1.177 128 F CA 0.480 58.437 58.000 -0.071 0.000 1.450 128 F CB -0.585 38.413 39.000 -0.004 0.000 1.114 128 F HN 0.089 nan 8.300 nan 0.000 0.587 129 L N -0.593 120.653 121.223 0.039 0.000 2.156 129 L HA -0.098 4.290 4.340 0.080 0.000 0.208 129 L C 2.034 178.877 176.870 -0.044 0.000 1.095 129 L CA 1.000 55.867 54.840 0.044 0.000 0.770 129 L CB -0.280 41.828 42.059 0.082 0.000 0.914 129 L HN 0.176 nan 8.230 nan 0.000 0.439 130 V N -5.184 114.584 119.914 -0.243 0.000 3.556 130 V HA 0.541 4.709 4.120 0.080 0.000 0.287 130 V C 0.490 176.463 176.094 -0.202 0.000 1.422 130 V CA -0.012 62.121 62.300 -0.278 0.000 1.038 130 V CB 0.097 31.527 31.823 -0.655 0.000 0.850 130 V HN 0.103 nan 8.190 nan 0.000 0.437 131 A N 1.301 124.018 122.820 -0.172 0.000 2.401 131 A HA 0.747 5.115 4.320 0.080 0.000 0.310 131 A C -0.070 177.582 177.584 0.114 0.000 1.075 131 A CA 0.161 52.160 52.037 -0.063 0.000 0.746 131 A CB 1.662 20.563 19.000 -0.165 0.000 1.277 131 A HN 0.379 nan 8.150 nan 0.000 0.425 132 D N 0.109 120.610 120.400 0.167 0.000 2.369 132 D HA 0.205 4.893 4.640 0.080 0.000 0.211 132 D C 0.483 176.951 176.300 0.281 0.000 1.077 132 D CA 0.143 54.282 54.000 0.233 0.000 0.842 132 D CB 0.343 41.223 40.800 0.133 0.000 0.947 132 D HN 0.500 nan 8.370 nan 0.000 0.509 133 R N -0.303 120.355 120.500 0.263 0.000 2.629 133 R HA 0.602 4.990 4.340 0.080 0.000 0.266 133 R C -2.409 174.076 176.300 0.309 0.000 1.051 133 R CA -0.941 55.303 56.100 0.240 0.000 0.895 133 R CB 2.302 32.601 30.300 -0.002 0.000 1.246 133 R HN -0.042 nan 8.270 nan 0.000 0.459 134 V N 2.856 122.953 119.914 0.306 0.000 2.932 134 V HA 0.462 4.630 4.120 0.080 0.000 0.307 134 V C -1.772 174.576 176.094 0.423 0.000 1.147 134 V CA -0.430 62.075 62.300 0.343 0.000 0.951 134 V CB 2.506 34.389 31.823 0.100 0.000 1.031 134 V HN 0.901 nan 8.190 nan 0.000 0.426 135 Q N 3.690 123.762 119.800 0.453 0.000 2.330 135 Q HA 0.654 5.042 4.340 0.080 0.000 0.269 135 Q C -1.462 174.764 176.000 0.377 0.000 1.022 135 Q CA -0.655 55.404 55.803 0.426 0.000 0.796 135 Q CB 2.585 31.567 28.738 0.407 0.000 1.271 135 Q HN 0.653 nan 8.270 nan 0.000 0.450 136 V N 5.074 125.263 119.914 0.459 0.000 2.328 136 V HA 0.383 4.551 4.120 0.080 0.000 0.278 136 V C -0.338 175.893 176.094 0.228 0.000 1.021 136 V CA -0.401 62.070 62.300 0.284 0.000 0.838 136 V CB 0.904 32.822 31.823 0.159 0.000 0.999 136 V HN 0.649 nan 8.190 nan 0.000 0.447 137 I N 4.277 124.940 120.570 0.155 0.000 2.321 137 I HA 0.501 4.719 4.170 0.080 0.000 0.291 137 I C 0.297 176.463 176.117 0.082 0.000 0.998 137 I CA 0.352 61.730 61.300 0.131 0.000 1.227 137 I CB 1.582 39.647 38.000 0.109 0.000 1.368 137 I HN 0.566 nan 8.210 nan 0.000 0.466 138 S N 5.061 120.814 115.700 0.089 0.000 2.549 138 S HA 0.656 5.174 4.470 0.080 0.000 0.280 138 S C -1.019 173.621 174.600 0.066 0.000 1.109 138 S CA -0.688 57.540 58.200 0.046 0.000 0.905 138 S CB 1.430 64.633 63.200 0.004 0.000 1.081 138 S HN 0.493 nan 8.310 nan 0.000 0.477 139 K N 2.081 122.500 120.400 0.031 0.000 2.604 139 K HA 0.517 4.885 4.320 0.080 0.000 0.247 139 K C -0.842 175.765 176.600 0.011 0.000 0.956 139 K CA -0.286 56.023 56.287 0.036 0.000 0.896 139 K CB 1.454 33.969 32.500 0.025 0.000 1.131 139 K HN 0.470 nan 8.250 nan 0.000 0.440 140 S N 3.116 118.828 115.700 0.021 0.000 2.617 140 S HA 0.317 4.835 4.470 0.080 0.000 0.283 140 S C 0.585 175.190 174.600 0.009 0.000 1.189 140 S CA -0.539 57.660 58.200 -0.001 0.000 1.036 140 S CB 0.790 63.985 63.200 -0.008 0.000 1.014 140 S HN 0.619 nan 8.310 nan 0.000 0.522 141 N N 2.380 121.080 118.700 -0.001 0.000 2.348 141 N HA -0.072 4.716 4.740 0.080 0.000 0.185 141 N C 0.377 175.894 175.510 0.012 0.000 1.019 141 N CA 1.025 54.077 53.050 0.004 0.000 0.880 141 N CB -0.231 38.255 38.487 -0.002 0.000 0.965 141 N HN 0.627 nan 8.380 nan 0.000 0.437 142 D N -0.255 120.152 120.400 0.011 0.000 2.340 142 D HA 0.053 4.741 4.640 0.080 0.000 0.220 142 D C -0.004 176.316 176.300 0.033 0.000 1.039 142 D CA 0.555 54.565 54.000 0.016 0.000 0.866 142 D CB 0.423 41.225 40.800 0.003 0.000 0.913 142 D HN 0.181 nan 8.370 nan 0.000 0.523 143 D N -0.695 119.737 120.400 0.054 0.000 2.768 143 D HA 0.125 4.813 4.640 0.080 0.000 0.327 143 D C -0.540 175.835 176.300 0.124 0.000 1.302 143 D CA -0.475 53.588 54.000 0.105 0.000 0.897 143 D CB 1.352 42.227 40.800 0.124 0.000 1.420 143 D HN -0.309 nan 8.370 nan 0.000 0.494 144 E N 0.179 120.492 120.200 0.190 0.000 2.351 144 E HA 0.157 4.555 4.350 0.080 0.000 0.255 144 E C -0.214 176.443 176.600 0.094 0.000 1.188 144 E CA -0.434 56.013 56.400 0.078 0.000 0.940 144 E CB 0.598 30.272 29.700 -0.044 0.000 1.094 144 E HN 0.295 nan 8.360 nan 0.000 0.474 145 Q N 0.583 120.361 119.800 -0.036 0.000 2.304 145 Q HA 0.177 4.564 4.340 0.080 0.000 0.260 145 Q C -1.553 174.375 176.000 -0.120 0.000 0.965 145 Q CA 0.144 55.945 55.803 -0.003 0.000 0.898 145 Q CB 0.369 29.098 28.738 -0.016 0.000 1.196 145 Q HN 0.353 nan 8.270 nan 0.000 0.402 146 Y N 2.442 122.776 120.300 0.057 0.000 2.576 146 Y HA 0.520 5.119 4.550 0.082 0.000 0.346 146 Y C -0.550 175.419 175.900 0.115 0.000 1.018 146 Y CA -0.901 57.250 58.100 0.085 0.000 1.050 146 Y CB 1.719 40.231 38.460 0.087 0.000 1.280 146 Y HN 0.479 nan 8.280 nan 0.000 0.474 147 I N 1.534 122.301 120.570 0.329 0.000 2.389 147 I HA 0.211 4.429 4.170 0.080 0.000 0.288 147 I C -1.319 175.023 176.117 0.375 0.000 0.999 147 I CA -0.524 60.953 61.300 0.294 0.000 1.129 147 I CB 1.285 39.413 38.000 0.213 0.000 1.288 147 I HN 0.560 nan 8.210 nan 0.000 0.444 148 W N 7.426 128.824 121.300 0.163 0.000 2.478 148 W HA 0.567 5.273 4.660 0.077 0.000 0.318 148 W C -0.611 176.026 176.519 0.197 0.000 1.062 148 W CA -0.308 57.136 57.345 0.164 0.000 1.210 148 W CB 1.187 30.670 29.460 0.039 0.000 1.325 148 W HN 0.473 nan 8.180 nan 0.000 0.496 149 E N 4.432 124.547 120.200 -0.142 0.000 2.272 149 E HA 0.510 4.908 4.350 0.080 0.000 0.269 149 E C -1.592 174.779 176.600 -0.382 0.000 0.877 149 E CA -0.662 55.665 56.400 -0.122 0.000 0.755 149 E CB 2.047 31.760 29.700 0.022 0.000 1.192 149 E HN 0.300 nan 8.360 nan 0.000 0.422 150 S N 2.557 118.161 115.700 -0.160 0.000 2.546 150 S HA 0.386 4.904 4.470 0.080 0.000 0.274 150 S C -1.036 173.722 174.600 0.263 0.000 1.121 150 S CA -0.723 57.517 58.200 0.066 0.000 0.887 150 S CB 0.896 64.234 63.200 0.230 0.000 1.094 150 S HN 0.633 nan 8.310 nan 0.000 0.474 151 N N 2.122 120.953 118.700 0.219 0.000 2.351 151 N HA 0.399 5.187 4.740 0.080 0.000 0.254 151 N C 0.556 176.104 175.510 0.063 0.000 1.241 151 N CA 0.216 53.375 53.050 0.182 0.000 0.883 151 N CB 0.363 38.893 38.487 0.072 0.000 1.202 151 N HN 1.337 nan 8.380 nan 0.000 0.512 152 A N -1.850 120.929 122.820 -0.069 0.000 3.396 152 A HA -0.102 4.266 4.320 0.080 0.000 0.267 152 A C 1.010 178.432 177.584 -0.270 0.000 1.139 152 A CA 1.045 52.759 52.037 -0.538 0.000 1.115 152 A CB -2.203 16.346 19.000 -0.752 0.000 1.133 152 A HN 0.785 nan 8.150 nan 0.000 0.920 153 G N -1.839 106.927 108.800 -0.057 0.000 2.588 153 G HA2 0.513 4.521 3.960 0.080 0.000 0.278 153 G HA3 0.513 4.521 3.960 0.080 0.000 0.278 153 G C 1.182 176.137 174.900 0.091 0.000 1.307 153 G CA 0.068 45.170 45.100 0.003 0.000 1.016 153 G HN 1.423 nan 8.290 nan 0.000 0.503 154 G N -1.142 107.734 108.800 0.126 0.000 2.679 154 G HA2 0.299 4.307 3.960 0.080 0.000 0.212 154 G HA3 0.299 4.307 3.960 0.080 0.000 0.212 154 G C 0.756 175.920 174.900 0.440 0.000 1.137 154 G CA 1.240 46.483 45.100 0.239 0.000 0.787 154 G HN 1.096 nan 8.290 nan 0.000 0.534 155 S N -0.628 115.295 115.700 0.371 0.000 2.595 155 S HA 0.801 5.319 4.470 0.080 0.000 0.281 155 S C -0.824 173.871 174.600 0.158 0.000 1.117 155 S CA -1.108 57.195 58.200 0.172 0.000 0.873 155 S CB 2.092 65.280 63.200 -0.020 0.000 1.108 155 S HN 0.526 nan 8.310 nan 0.000 0.477 156 F N -0.760 119.065 119.950 -0.209 0.000 2.620 156 F HA 0.911 5.485 4.527 0.079 0.000 0.320 156 F C -0.335 175.341 175.800 -0.207 0.000 1.069 156 F CA -0.709 57.080 58.000 -0.353 0.000 0.953 156 F CB 1.318 39.797 39.000 -0.867 0.000 1.322 156 F HN 0.796 nan 8.300 nan 0.000 0.479 157 T N -0.628 113.912 114.554 -0.023 0.000 2.932 157 T HA 0.821 5.219 4.350 0.080 0.000 0.289 157 T C -1.363 173.462 174.700 0.209 0.000 1.039 157 T CA -0.822 61.312 62.100 0.056 0.000 1.024 157 T CB 1.688 70.564 68.868 0.013 0.000 1.090 157 T HN 0.740 nan 8.240 nan 0.000 0.496 158 V N 1.794 121.899 119.914 0.318 0.000 2.577 158 V HA 0.684 4.852 4.120 0.080 0.000 0.303 158 V C -0.449 175.846 176.094 0.336 0.000 1.042 158 V CA -0.627 61.892 62.300 0.365 0.000 0.872 158 V CB 2.076 34.120 31.823 0.369 0.000 0.998 158 V HN 1.226 nan 8.190 nan 0.000 0.423 159 T N 4.882 119.644 114.554 0.347 0.000 2.916 159 T HA 0.485 4.883 4.350 0.080 0.000 0.298 159 T C -0.690 174.150 174.700 0.235 0.000 1.031 159 T CA -0.521 61.741 62.100 0.270 0.000 0.993 159 T CB 1.834 70.793 68.868 0.151 0.000 1.045 159 T HN 0.502 nan 8.240 nan 0.000 0.454 160 L N 3.064 124.321 121.223 0.055 0.000 2.540 160 L HA 0.216 4.604 4.340 0.080 0.000 0.276 160 L C 0.197 176.946 176.870 -0.202 0.000 1.212 160 L CA 0.155 54.742 54.840 -0.421 0.000 0.893 160 L CB 0.129 42.001 42.059 -0.312 0.000 1.138 160 L HN 0.559 nan 8.230 nan 0.000 0.491 161 D N 4.621 124.880 120.400 -0.235 0.000 2.338 161 D HA 0.056 4.744 4.640 0.080 0.000 0.255 161 D C 0.380 176.639 176.300 -0.068 0.000 1.237 161 D CA 0.135 54.086 54.000 -0.081 0.000 0.883 161 D CB 0.748 41.525 40.800 -0.038 0.000 1.087 161 D HN 0.739 nan 8.370 nan 0.000 0.485 162 E N 2.844 123.027 120.200 -0.029 0.000 2.714 162 E HA 0.009 4.407 4.350 0.080 0.000 0.219 162 E C 0.559 177.160 176.600 0.003 0.000 0.979 162 E CA -0.008 56.381 56.400 -0.019 0.000 1.092 162 E CB -0.150 29.539 29.700 -0.018 0.000 1.049 162 E HN 0.257 nan 8.360 nan 0.000 0.487 163 V N -2.857 117.066 119.914 0.016 0.000 3.485 163 V HA 0.404 4.572 4.120 0.080 0.000 0.280 163 V C 0.223 176.339 176.094 0.036 0.000 1.495 163 V CA -0.445 61.872 62.300 0.029 0.000 1.018 163 V CB -0.081 31.766 31.823 0.040 0.000 0.818 163 V HN -0.035 nan 8.190 nan 0.000 0.436 164 N N 2.298 121.020 118.700 0.037 0.000 2.459 164 N HA 0.318 5.106 4.740 0.080 0.000 0.288 164 N C -0.345 175.184 175.510 0.031 0.000 1.186 164 N CA -0.363 52.712 53.050 0.041 0.000 0.917 164 N CB 1.529 40.049 38.487 0.055 0.000 1.219 164 N HN 0.701 nan 8.380 nan 0.000 0.525 165 E N 0.788 121.007 120.200 0.032 0.000 2.437 165 E HA -0.010 4.387 4.350 0.080 0.000 0.263 165 E C -0.512 176.105 176.600 0.029 0.000 1.030 165 E CA -0.159 56.257 56.400 0.028 0.000 0.934 165 E CB 0.651 30.369 29.700 0.029 0.000 0.943 165 E HN 0.152 nan 8.360 nan 0.000 0.444 166 R N 2.799 123.313 120.500 0.024 0.000 2.401 166 R HA 0.265 4.652 4.340 0.080 0.000 0.299 166 R C -0.090 176.230 176.300 0.033 0.000 1.064 166 R CA -0.186 55.928 56.100 0.023 0.000 1.000 166 R CB -0.096 30.214 30.300 0.018 0.000 0.973 166 R HN 0.548 nan 8.270 nan 0.000 0.438 167 I N 1.533 122.123 120.570 0.034 0.000 2.353 167 I HA 0.126 4.344 4.170 0.080 0.000 0.293 167 I C 1.711 177.848 176.117 0.033 0.000 0.992 167 I CA -0.170 61.156 61.300 0.042 0.000 1.268 167 I CB 1.761 39.781 38.000 0.033 0.000 1.387 167 I HN 0.683 nan 8.210 nan 0.000 0.478 168 G N 5.840 114.666 108.800 0.043 0.000 2.421 168 G HA2 -0.112 3.895 3.960 0.080 0.000 0.216 168 G HA3 -0.112 3.895 3.960 0.080 0.000 0.216 168 G C 0.743 175.650 174.900 0.012 0.000 1.171 168 G CA 0.529 45.648 45.100 0.032 0.000 0.775 168 G HN 0.623 nan 8.290 nan 0.000 0.543 169 R N -2.050 118.447 120.500 -0.004 0.000 2.644 169 R HA 0.499 4.887 4.340 0.080 0.000 0.257 169 R C -0.438 175.820 176.300 -0.071 0.000 1.082 169 R CA 0.254 56.335 56.100 -0.032 0.000 0.927 169 R CB 0.630 30.906 30.300 -0.040 0.000 1.258 169 R HN 0.890 nan 8.270 nan 0.000 0.459 170 G N 0.840 109.596 108.800 -0.075 0.000 2.298 170 G HA2 0.051 4.059 3.960 0.080 0.000 0.309 170 G HA3 0.051 4.059 3.960 0.080 0.000 0.309 170 G C -1.507 173.349 174.900 -0.073 0.000 1.279 170 G CA -0.354 44.680 45.100 -0.111 0.000 1.042 170 G HN 0.620 nan 8.290 nan 0.000 0.480 171 T N 0.045 114.550 114.554 -0.081 0.000 2.916 171 T HA 0.677 5.075 4.350 0.080 0.000 0.305 171 T C -0.584 174.103 174.700 -0.022 0.000 1.119 171 T CA -0.369 61.703 62.100 -0.046 0.000 1.008 171 T CB 1.729 70.554 68.868 -0.072 0.000 1.129 171 T HN 0.666 nan 8.240 nan 0.000 0.480 172 I N 2.602 123.180 120.570 0.014 0.000 2.436 172 I HA 0.377 4.595 4.170 0.080 0.000 0.289 172 I C -1.200 174.945 176.117 0.047 0.000 1.010 172 I CA -0.894 60.425 61.300 0.031 0.000 1.098 172 I CB 1.761 39.788 38.000 0.046 0.000 1.266 172 I HN 0.299 nan 8.210 nan 0.000 0.434 173 L N 6.931 128.175 121.223 0.035 0.000 2.264 173 L HA 0.378 4.765 4.340 0.080 0.000 0.287 173 L C 0.271 177.150 176.870 0.015 0.000 1.039 173 L CA -0.014 54.852 54.840 0.044 0.000 0.829 173 L CB 0.736 42.805 42.059 0.016 0.000 1.211 173 L HN 0.446 nan 8.230 nan 0.000 0.427 174 R N 5.055 125.575 120.500 0.034 0.000 2.230 174 R HA 0.452 4.840 4.340 0.080 0.000 0.337 174 R C -1.209 175.020 176.300 -0.118 0.000 1.063 174 R CA -0.463 55.597 56.100 -0.066 0.000 0.935 174 R CB 0.221 30.499 30.300 -0.037 0.000 1.121 174 R HN 0.560 nan 8.270 nan 0.000 0.486 175 L N 5.441 126.554 121.223 -0.184 0.000 2.276 175 L HA 0.363 4.751 4.340 0.080 0.000 0.286 175 L C -0.557 176.155 176.870 -0.263 0.000 1.061 175 L CA -0.584 54.160 54.840 -0.161 0.000 0.807 175 L CB 0.818 42.768 42.059 -0.181 0.000 1.177 175 L HN 0.518 nan 8.230 nan 0.000 0.429 176 F N 3.971 123.901 119.950 -0.033 0.000 2.406 176 F HA 0.322 4.896 4.527 0.078 0.000 0.358 176 F C 0.530 176.317 175.800 -0.022 0.000 1.161 176 F CA -0.444 57.553 58.000 -0.005 0.000 1.185 176 F CB 0.283 39.296 39.000 0.022 0.000 1.421 176 F HN 0.285 nan 8.300 nan 0.000 0.576 177 L N 3.557 124.808 121.223 0.047 0.000 2.514 177 L HA 0.043 4.431 4.340 0.080 0.000 0.280 177 L C 0.685 177.593 176.870 0.064 0.000 1.223 177 L CA -0.080 54.773 54.840 0.022 0.000 0.864 177 L CB 0.272 42.343 42.059 0.020 0.000 1.118 177 L HN 0.496 nan 8.230 nan 0.000 0.494 178 K N 1.563 121.991 120.400 0.048 0.000 2.319 178 K HA -0.013 4.355 4.320 0.080 0.000 0.265 178 K C 0.555 177.189 176.600 0.056 0.000 1.000 178 K CA -0.582 55.740 56.287 0.059 0.000 0.943 178 K CB 0.586 33.118 32.500 0.053 0.000 0.950 178 K HN 0.456 nan 8.250 nan 0.000 0.485 179 D N 1.541 121.972 120.400 0.052 0.000 2.221 179 D HA -0.161 4.527 4.640 0.080 0.000 0.204 179 D C 0.923 177.245 176.300 0.036 0.000 0.982 179 D CA 1.343 55.369 54.000 0.043 0.000 0.857 179 D CB 0.012 40.834 40.800 0.037 0.000 0.934 179 D HN 0.594 nan 8.370 nan 0.000 0.475 180 D N -0.632 119.792 120.400 0.040 0.000 2.342 180 D HA -0.048 4.640 4.640 0.080 0.000 0.221 180 D C 0.617 176.944 176.300 0.045 0.000 1.101 180 D CA 0.112 54.133 54.000 0.035 0.000 0.837 180 D CB 0.127 40.948 40.800 0.034 0.000 0.938 180 D HN 0.033 nan 8.370 nan 0.000 0.508 181 Q N 0.437 120.276 119.800 0.066 0.000 2.141 181 Q HA 0.275 4.662 4.340 0.080 0.000 0.248 181 Q C 1.650 177.714 176.000 0.107 0.000 0.834 181 Q CA -0.145 55.733 55.803 0.124 0.000 1.096 181 Q CB 0.994 29.840 28.738 0.181 0.000 1.189 181 Q HN 0.355 nan 8.270 nan 0.000 0.471 182 L N 0.825 122.068 121.223 0.033 0.000 2.549 182 L HA -0.120 4.268 4.340 0.080 0.000 0.229 182 L C 2.169 179.017 176.870 -0.038 0.000 1.158 182 L CA 0.918 55.769 54.840 0.019 0.000 0.842 182 L CB -0.277 41.789 42.059 0.011 0.000 0.952 182 L HN 0.346 nan 8.230 nan 0.000 0.452 183 E N -0.067 120.041 120.200 -0.154 0.000 2.338 183 E HA -0.238 4.159 4.350 0.080 0.000 0.197 183 E C 1.153 177.562 176.600 -0.319 0.000 1.007 183 E CA 1.109 57.344 56.400 -0.274 0.000 0.849 183 E CB -0.268 29.185 29.700 -0.411 0.000 0.774 183 E HN 0.491 nan 8.360 nan 0.000 0.506 184 Y N 0.650 120.988 120.300 0.064 0.000 2.477 184 Y HA 0.194 4.793 4.550 0.082 0.000 0.303 184 Y C 1.524 177.465 175.900 0.070 0.000 1.202 184 Y CA 0.261 58.422 58.100 0.102 0.000 1.282 184 Y CB 0.137 38.707 38.460 0.183 0.000 1.071 184 Y HN 0.061 nan 8.280 nan 0.000 0.510 185 L N -0.794 120.489 121.223 0.099 0.000 2.556 185 L HA 0.121 4.509 4.340 0.080 0.000 0.226 185 L C 0.330 177.223 176.870 0.038 0.000 1.089 185 L CA 0.221 55.101 54.840 0.066 0.000 0.864 185 L CB 0.171 42.252 42.059 0.037 0.000 1.067 185 L HN 0.033 nan 8.230 nan 0.000 0.477 186 E N 0.874 121.084 120.200 0.016 0.000 2.290 186 E HA -0.045 4.352 4.350 0.080 0.000 0.277 186 E C 0.625 177.234 176.600 0.015 0.000 1.035 186 E CA -0.101 56.300 56.400 0.001 0.000 0.873 186 E CB 1.268 30.951 29.700 -0.028 0.000 1.029 186 E HN 0.109 nan 8.360 nan 0.000 0.419 187 E N 4.306 124.513 120.200 0.013 0.000 2.070 187 E HA -0.325 4.073 4.350 0.080 0.000 0.197 187 E C 1.630 178.238 176.600 0.013 0.000 1.004 187 E CA 1.540 57.949 56.400 0.015 0.000 0.805 187 E CB 0.177 29.882 29.700 0.007 0.000 0.744 187 E HN 0.396 nan 8.360 nan 0.000 0.451 188 K N 0.140 120.542 120.400 0.003 0.000 2.032 188 K HA -0.242 4.126 4.320 0.080 0.000 0.209 188 K C 2.418 179.021 176.600 0.006 0.000 1.048 188 K CA 1.635 57.922 56.287 0.000 0.000 0.927 188 K CB -0.130 32.365 32.500 -0.007 0.000 0.712 188 K HN -0.078 nan 8.250 nan 0.000 0.441 189 R N 1.284 121.783 120.500 -0.001 0.000 2.073 189 R HA -0.064 4.324 4.340 0.080 0.000 0.234 189 R C 2.007 178.345 176.300 0.062 0.000 1.134 189 R CA 1.607 57.708 56.100 0.002 0.000 0.952 189 R CB -0.624 29.634 30.300 -0.069 0.000 0.850 189 R HN 0.294 nan 8.270 nan 0.000 0.433 190 I N 0.378 120.995 120.570 0.079 0.000 2.226 190 I HA -0.279 3.938 4.170 0.080 0.000 0.245 190 I C 2.274 178.426 176.117 0.059 0.000 1.100 190 I CA 1.516 62.879 61.300 0.104 0.000 1.374 190 I CB -0.282 37.774 38.000 0.093 0.000 1.057 190 I HN 0.185 nan 8.210 nan 0.000 0.413 191 K N 0.873 121.295 120.400 0.036 0.000 2.057 191 K HA -0.229 4.139 4.320 0.080 0.000 0.207 191 K C 2.029 178.639 176.600 0.017 0.000 1.049 191 K CA 1.998 58.296 56.287 0.019 0.000 0.931 191 K CB -0.119 32.386 32.500 0.009 0.000 0.714 191 K HN 0.516 nan 8.250 nan 0.000 0.440 192 E N 0.192 120.406 120.200 0.024 0.000 2.106 192 E HA -0.130 4.268 4.350 0.080 0.000 0.192 192 E C 1.852 178.476 176.600 0.041 0.000 0.984 192 E CA 1.115 57.528 56.400 0.022 0.000 0.806 192 E CB -0.238 29.475 29.700 0.021 0.000 0.750 192 E HN -0.021 nan 8.360 nan 0.000 0.458 193 V N 1.620 121.578 119.914 0.073 0.000 2.358 193 V HA -0.222 3.946 4.120 0.080 0.000 0.246 193 V C 2.376 178.512 176.094 0.070 0.000 1.047 193 V CA 1.526 63.888 62.300 0.104 0.000 1.035 193 V CB -0.413 31.479 31.823 0.115 0.000 0.658 193 V HN 0.282 nan 8.190 nan 0.000 0.452 194 I N -0.363 120.223 120.570 0.027 0.000 2.179 194 I HA -0.246 3.972 4.170 0.080 0.000 0.242 194 I C 2.534 178.651 176.117 -0.000 0.000 1.088 194 I CA 1.633 62.936 61.300 0.004 0.000 1.357 194 I CB -0.396 37.601 38.000 -0.004 0.000 1.051 194 I HN 0.243 nan 8.210 nan 0.000 0.409 195 K N 0.159 120.552 120.400 -0.012 0.000 2.147 195 K HA -0.163 4.205 4.320 0.080 0.000 0.205 195 K C 2.284 178.846 176.600 -0.063 0.000 1.049 195 K CA 1.004 57.266 56.287 -0.041 0.000 0.936 195 K CB -0.128 32.348 32.500 -0.040 0.000 0.722 195 K HN 0.237 nan 8.250 nan 0.000 0.446 196 R N 0.275 120.741 120.500 -0.056 0.000 2.075 196 R HA -0.077 4.310 4.340 0.080 0.000 0.230 196 R C 1.198 177.339 176.300 -0.266 0.000 1.140 196 R CA 1.308 57.305 56.100 -0.173 0.000 0.928 196 R CB 0.009 30.203 30.300 -0.176 0.000 0.834 196 R HN 0.379 nan 8.270 nan 0.000 0.429 197 H N -1.588 117.475 119.070 -0.013 0.000 2.488 197 H HA 0.281 4.886 4.556 0.081 0.000 0.294 197 H C -0.394 174.931 175.328 -0.004 0.000 1.088 197 H CA 0.033 56.080 56.048 -0.001 0.000 1.086 197 H CB 0.831 30.591 29.762 -0.003 0.000 1.569 197 H HN 0.001 nan 8.280 nan 0.000 0.548 198 S N 0.898 116.632 115.700 0.056 0.000 2.708 198 S HA -0.001 4.516 4.470 0.080 0.000 0.141 198 S C 0.976 175.548 174.600 -0.047 0.000 1.349 198 S CA -0.515 57.703 58.200 0.030 0.000 1.206 198 S CB 1.053 64.268 63.200 0.024 0.000 1.603 198 S HN 0.604 nan 8.310 nan 0.000 0.415 199 E N 0.881 121.005 120.200 -0.127 0.000 2.364 199 E HA 0.120 4.518 4.350 0.080 0.000 0.196 199 E C -0.420 175.865 176.600 -0.525 0.000 0.990 199 E CA 0.480 56.658 56.400 -0.369 0.000 0.886 199 E CB 0.180 29.535 29.700 -0.577 0.000 0.866 199 E HN 0.496 nan 8.360 nan 0.000 0.493 200 F N 1.668 121.613 119.950 -0.009 0.000 2.883 200 F HA 0.297 4.872 4.527 0.079 0.000 0.312 200 F C -0.603 175.183 175.800 -0.023 0.000 1.246 200 F CA -0.532 57.456 58.000 -0.019 0.000 1.238 200 F CB 1.171 40.160 39.000 -0.018 0.000 1.195 200 F HN -0.203 nan 8.300 nan 0.000 0.526 201 V N 1.175 121.126 119.914 0.063 0.000 2.370 201 V HA 0.381 4.549 4.120 0.080 0.000 0.279 201 V C 1.069 177.141 176.094 -0.035 0.000 1.029 201 V CA -0.357 61.973 62.300 0.050 0.000 0.870 201 V CB 1.225 33.090 31.823 0.070 0.000 0.984 201 V HN 0.523 nan 8.190 nan 0.000 0.451 202 A N 4.508 127.222 122.820 -0.177 0.000 2.172 202 A HA 0.040 4.408 4.320 0.080 0.000 0.216 202 A C 0.497 177.746 177.584 -0.557 0.000 1.154 202 A CA 1.065 52.853 52.037 -0.414 0.000 0.701 202 A CB -0.282 18.352 19.000 -0.610 0.000 0.789 202 A HN 0.711 nan 8.150 nan 0.000 0.465 203 Y N -0.501 119.818 120.300 0.031 0.000 2.487 203 Y HA 0.494 5.091 4.550 0.079 0.000 0.337 203 Y C -2.189 173.739 175.900 0.046 0.000 1.076 203 Y CA -3.265 54.858 58.100 0.039 0.000 1.115 203 Y CB 0.644 39.122 38.460 0.031 0.000 1.235 203 Y HN -0.033 nan 8.280 nan 0.000 0.468 204 P HA 0.188 nan 4.420 nan 0.000 0.271 204 P C -0.680 176.715 177.300 0.160 0.000 1.216 204 P CA 0.274 63.461 63.100 0.145 0.000 0.771 204 P CB 0.953 32.731 31.700 0.130 0.000 0.864 205 I N 3.201 123.831 120.570 0.101 0.000 2.371 205 I HA 0.187 4.405 4.170 0.080 0.000 0.282 205 I C 0.517 176.671 176.117 0.062 0.000 1.031 205 I CA -0.461 60.893 61.300 0.090 0.000 1.180 205 I CB 0.747 38.780 38.000 0.056 0.000 1.336 205 I HN 0.187 nan 8.210 nan 0.000 0.467 206 Q N 5.544 125.386 119.800 0.071 0.000 2.256 206 Q HA 0.510 4.898 4.340 0.080 0.000 0.254 206 Q C -0.925 175.087 176.000 0.020 0.000 0.916 206 Q CA -0.793 55.024 55.803 0.024 0.000 0.932 206 Q CB 2.583 31.308 28.738 -0.021 0.000 1.207 206 Q HN 0.415 nan 8.270 nan 0.000 0.426 207 L N 3.113 124.340 121.223 0.007 0.000 2.296 207 L HA 0.384 4.772 4.340 0.080 0.000 0.286 207 L C -1.176 175.692 176.870 -0.003 0.000 1.023 207 L CA -0.603 54.242 54.840 0.009 0.000 0.812 207 L CB 1.731 43.797 42.059 0.011 0.000 1.223 207 L HN 0.430 nan 8.230 nan 0.000 0.421 208 V N 6.404 126.317 119.914 -0.002 0.000 2.368 208 V HA 0.390 4.558 4.120 0.080 0.000 0.266 208 V C -0.062 176.029 176.094 -0.004 0.000 1.045 208 V CA -0.483 61.811 62.300 -0.010 0.000 0.899 208 V CB 1.167 32.983 31.823 -0.012 0.000 1.006 208 V HN 0.550 nan 8.190 nan 0.000 0.470 209 V N 4.189 124.098 119.914 -0.007 0.000 2.483 209 V HA 0.501 4.668 4.120 0.080 0.000 0.295 209 V C 0.284 176.374 176.094 -0.006 0.000 1.035 209 V CA -0.388 61.909 62.300 -0.004 0.000 0.896 209 V CB 2.193 34.014 31.823 -0.004 0.000 0.986 209 V HN 0.868 nan 8.190 nan 0.000 0.447 210 T N 5.139 119.691 114.554 -0.003 0.000 2.772 210 T HA 0.567 4.965 4.350 0.080 0.000 0.288 210 T C -0.506 174.192 174.700 -0.003 0.000 0.994 210 T CA -0.790 61.308 62.100 -0.004 0.000 0.951 210 T CB 0.790 69.657 68.868 -0.002 0.000 0.933 210 T HN 0.751 nan 8.240 nan 0.000 0.447 211 K N 1.797 122.194 120.400 -0.004 0.000 2.375 211 K HA 0.580 4.948 4.320 0.080 0.000 0.249 211 K C -0.572 176.025 176.600 -0.003 0.000 0.942 211 K CA -1.015 55.270 56.287 -0.004 0.000 0.806 211 K CB 2.110 34.607 32.500 -0.005 0.000 1.227 211 K HN 0.353 nan 8.250 nan 0.000 0.430 212 E N 1.508 121.706 120.200 -0.003 0.000 2.344 212 E HA 0.078 4.476 4.350 0.080 0.000 0.270 212 E C -0.635 175.963 176.600 -0.003 0.000 1.021 212 E CA -0.456 55.942 56.400 -0.002 0.000 0.887 212 E CB 0.996 30.695 29.700 -0.002 0.000 0.997 212 E HN 0.283 nan 8.360 nan 0.000 0.429 213 V N 5.205 125.118 119.914 -0.003 0.000 2.479 213 V HA -0.046 4.122 4.120 0.080 0.000 0.281 213 V C 0.105 176.198 176.094 -0.003 0.000 1.031 213 V CA -0.111 62.187 62.300 -0.003 0.000 1.038 213 V CB 0.697 32.517 31.823 -0.003 0.000 0.981 213 V HN 0.671 nan 8.190 nan 0.000 0.478 214 E N 0.000 120.198 120.200 -0.003 0.000 2.725 214 E HA 0.000 4.398 4.350 0.080 0.000 0.291 214 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 214 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 214 E HN 0.000 nan 8.360 nan 0.000 0.440