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 3iau_1_B DATA FIRST_RESID 20 DATA SEQUENCE ILPKVVPGEL IVNKPTGGDS DELFQYLVDI LASPVYDVAI ESPLELAEKL DATA SEQUENCE SDRLGVNFYI KREDKQRVFS FXLRGAYNMM SNLSREELDK GVITASAGNH DATA SEQUENCE AQGVALAGQR LNCVAKIVMP TTTPQIKIDA VRALGGDVVL YGKTFDEAQT DATA SEQUENCE HALELSEKDG LKYIPPFDDP GVIKGQGTIG TEINRQLKDI HAVFIPVGGG DATA SEQUENCE GLIAGVATFF KQIAPNTKII GVEPYGAASM TLSLHEGHRV KLSNVDTFAD DATA SEQUENCE GVAVALVGEY TFAKCQELID GMVLVANDGI SAAIKDVYDE GRNILETSGA DATA SEQUENCE VAIAGAAAYC EFYKIKNENI VAIASGANMD FSKLHKVTEL AGL 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 20 I HA 0.000 nan 4.170 nan 0.000 0.288 20 I C 0.000 176.070 176.117 -0.079 0.000 1.063 20 I CA 0.000 61.306 61.300 0.009 0.000 1.566 20 I CB 0.000 38.016 38.000 0.026 0.000 1.214 21 L N 4.605 125.775 121.223 -0.089 0.000 2.305 21 L HA 0.570 4.910 4.340 0.000 0.000 0.281 21 L C -2.228 174.550 176.870 -0.154 0.000 1.085 21 L CA -1.301 53.449 54.840 -0.149 0.000 0.813 21 L CB 0.333 42.361 42.059 -0.052 0.000 1.157 21 L HN -0.062 nan 8.230 nan 0.000 0.436 22 P HA 0.091 nan 4.420 nan 0.000 0.266 22 P C -1.315 175.965 177.300 -0.034 0.000 1.195 22 P CA -0.089 62.929 63.100 -0.137 0.000 0.768 22 P CB 0.321 31.933 31.700 -0.146 0.000 0.838 23 K N 2.095 122.492 120.400 -0.006 0.000 2.183 23 K HA 0.294 4.615 4.320 0.000 0.000 0.272 23 K C -0.332 176.283 176.600 0.025 0.000 1.113 23 K CA -0.268 56.031 56.287 0.019 0.000 0.949 23 K CB -0.332 32.172 32.500 0.008 0.000 1.365 23 K HN 0.257 nan 8.250 nan 0.000 0.420 24 V N 0.160 120.105 119.914 0.053 0.000 2.815 24 V HA 0.655 4.775 4.120 0.000 0.000 0.314 24 V C 0.229 176.349 176.094 0.045 0.000 1.064 24 V CA -1.277 61.023 62.300 0.001 0.000 0.952 24 V CB 1.535 33.328 31.823 -0.049 0.000 1.020 24 V HN 0.287 nan 8.190 nan 0.000 0.439 25 V N 0.004 119.867 119.914 -0.086 0.000 3.083 25 V HA 0.596 4.716 4.120 0.000 0.000 0.306 25 V C -2.330 173.712 176.094 -0.087 0.000 1.077 25 V CA -2.034 60.232 62.300 -0.056 0.000 1.073 25 V CB 0.152 31.910 31.823 -0.109 0.000 1.081 25 V HN 0.854 nan 8.190 nan 0.000 0.474 26 P HA 0.351 nan 4.420 nan 0.000 0.267 26 P C 0.898 178.133 177.300 -0.108 0.000 1.205 26 P CA 1.605 64.705 63.100 0.000 0.000 0.765 26 P CB 0.744 32.492 31.700 0.080 0.000 0.828 27 G N 1.929 110.685 108.800 -0.073 0.000 2.258 27 G HA2 -0.253 3.707 3.960 0.000 0.000 0.233 27 G HA3 -0.253 3.707 3.960 0.000 0.000 0.233 27 G C 0.257 175.126 174.900 -0.052 0.000 1.006 27 G CA -0.164 44.953 45.100 0.028 0.000 0.620 27 G HN 0.628 nan 8.290 nan 0.000 0.511 28 E N 0.819 120.714 120.200 -0.509 0.000 2.376 28 E HA 0.383 4.733 4.350 0.000 0.000 0.266 28 E C 0.077 176.684 176.600 0.012 0.000 1.009 28 E CA -0.695 55.333 56.400 -0.620 0.000 0.902 28 E CB 0.370 29.500 29.700 -0.949 0.000 0.972 28 E HN 0.321 nan 8.360 nan 0.000 0.439 29 L N 6.031 127.461 121.223 0.344 0.000 2.367 29 L HA 0.249 4.589 4.340 0.000 0.000 0.275 29 L C -0.533 176.439 176.870 0.170 0.000 1.129 29 L CA 0.234 55.261 54.840 0.311 0.000 0.839 29 L CB 0.768 43.053 42.059 0.377 0.000 1.133 29 L HN 0.512 nan 8.230 nan 0.000 0.453 30 I N 6.267 126.900 120.570 0.105 0.000 2.282 30 I HA 0.172 4.342 4.170 0.000 0.000 0.290 30 I C -0.246 175.916 176.117 0.075 0.000 1.090 30 I CA -0.703 60.644 61.300 0.078 0.000 1.231 30 I CB 0.880 38.906 38.000 0.042 0.000 1.434 30 I HN 0.261 nan 8.210 nan 0.000 0.487 31 V N 5.733 125.696 119.914 0.081 0.000 2.599 31 V HA -0.061 4.059 4.120 0.000 0.000 0.300 31 V C 0.434 176.551 176.094 0.037 0.000 1.034 31 V CA 0.188 62.521 62.300 0.054 0.000 1.115 31 V CB 0.782 32.637 31.823 0.053 0.000 0.934 31 V HN 0.720 nan 8.190 nan 0.000 0.485 32 N N 4.036 122.741 118.700 0.008 0.000 2.443 32 N HA 0.340 5.080 4.740 0.000 0.000 0.295 32 N C -0.673 174.824 175.510 -0.021 0.000 1.076 32 N CA -0.581 52.464 53.050 -0.009 0.000 0.919 32 N CB 1.200 39.667 38.487 -0.034 0.000 1.176 32 N HN 0.577 nan 8.380 nan 0.000 0.487 33 K N 3.158 123.543 120.400 -0.024 0.000 2.354 33 K HA 0.367 4.687 4.320 0.000 0.000 0.257 33 K C -2.362 174.211 176.600 -0.045 0.000 1.062 33 K CA -1.693 54.577 56.287 -0.029 0.000 0.971 33 K CB 1.175 33.664 32.500 -0.018 0.000 1.305 33 K HN 0.501 nan 8.250 nan 0.000 0.449 34 P HA -0.048 nan 4.420 nan 0.000 0.267 34 P C 0.663 177.929 177.300 -0.058 0.000 1.205 34 P CA -0.039 63.021 63.100 -0.067 0.000 0.765 34 P CB 0.874 32.535 31.700 -0.065 0.000 0.828 35 T N -0.480 114.034 114.554 -0.067 0.000 3.067 35 T HA 0.198 4.548 4.350 0.000 0.000 0.261 35 T C 1.407 176.080 174.700 -0.046 0.000 1.110 35 T CA 0.842 62.910 62.100 -0.053 0.000 1.113 35 T CB -0.519 68.315 68.868 -0.057 0.000 0.917 35 T HN 0.588 nan 8.240 nan 0.000 0.499 36 G N 0.921 109.689 108.800 -0.053 0.000 2.349 36 G HA2 0.225 4.185 3.960 0.000 0.000 0.213 36 G HA3 0.225 4.185 3.960 0.000 0.000 0.213 36 G C 0.923 175.797 174.900 -0.045 0.000 1.044 36 G CA 0.219 45.292 45.100 -0.044 0.000 0.633 36 G HN 1.806 nan 8.290 nan 0.000 0.506 37 G N -0.110 108.663 108.800 -0.045 0.000 2.846 37 G HA2 0.198 4.158 3.960 0.000 0.000 0.660 37 G HA3 0.198 4.158 3.960 0.000 0.000 0.660 37 G C -0.484 174.405 174.900 -0.019 0.000 1.464 37 G CA 0.779 45.855 45.100 -0.040 0.000 0.891 37 G HN 1.562 nan 8.290 nan 0.000 0.552 38 D N -0.192 120.205 120.400 -0.005 0.000 2.343 38 D HA 0.552 5.192 4.640 0.000 0.000 0.255 38 D C 1.652 177.968 176.300 0.026 0.000 1.187 38 D CA 0.617 54.626 54.000 0.014 0.000 0.875 38 D CB 0.733 41.553 40.800 0.032 0.000 1.136 38 D HN 0.361 nan 8.370 nan 0.000 0.469 39 S N 2.705 118.418 115.700 0.022 0.000 2.359 39 S HA -0.174 4.296 4.470 0.000 0.000 0.224 39 S C 1.198 175.845 174.600 0.079 0.000 1.035 39 S CA 1.010 59.229 58.200 0.033 0.000 1.018 39 S CB -0.113 63.089 63.200 0.003 0.000 0.876 39 S HN 0.625 nan 8.310 nan 0.000 0.448 40 D N 0.748 121.191 120.400 0.072 0.000 2.144 40 D HA -0.089 4.551 4.640 0.000 0.000 0.200 40 D C 1.987 178.396 176.300 0.182 0.000 0.978 40 D CA 0.785 54.855 54.000 0.116 0.000 0.833 40 D CB -0.332 40.511 40.800 0.071 0.000 0.961 40 D HN 0.562 nan 8.370 nan 0.000 0.470 41 E N 0.213 120.500 120.200 0.145 0.000 2.047 41 E HA -0.163 4.187 4.350 0.000 0.000 0.191 41 E C 1.961 178.703 176.600 0.237 0.000 0.987 41 E CA 0.495 57.007 56.400 0.187 0.000 0.799 41 E CB 0.068 29.857 29.700 0.148 0.000 0.752 41 E HN 0.006 nan 8.360 nan 0.000 0.449 42 L N 0.502 121.809 121.223 0.140 0.000 2.042 42 L HA -0.145 4.196 4.340 0.000 0.000 0.210 42 L C 2.302 179.277 176.870 0.173 0.000 1.076 42 L CA 1.593 56.492 54.840 0.100 0.000 0.749 42 L CB -1.278 40.800 42.059 0.030 0.000 0.893 42 L HN 0.283 nan 8.230 nan 0.000 0.432 43 F N 0.239 120.221 119.950 0.054 0.000 2.134 43 F HA -0.277 4.250 4.527 0.000 0.000 0.299 43 F C 2.664 178.504 175.800 0.067 0.000 1.097 43 F CA 1.723 59.746 58.000 0.038 0.000 1.264 43 F CB -0.160 38.848 39.000 0.013 0.000 1.001 43 F HN 0.142 nan 8.300 nan 0.000 0.479 44 Q N -0.395 119.470 119.800 0.109 0.000 2.124 44 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 44 Q C 2.006 177.969 176.000 -0.063 0.000 0.977 44 Q CA 2.029 57.822 55.803 -0.017 0.000 0.850 44 Q CB -0.872 27.918 28.738 0.086 0.000 0.901 44 Q HN 0.640 nan 8.270 nan 0.000 0.429 45 Y N -0.593 119.664 120.300 -0.071 0.000 2.128 45 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 45 Y C 1.968 177.819 175.900 -0.081 0.000 1.154 45 Y CA 1.345 59.412 58.100 -0.054 0.000 1.149 45 Y CB -0.319 38.134 38.460 -0.012 0.000 0.976 45 Y HN 0.255 nan 8.280 nan 0.000 0.505 46 L N -0.488 120.755 121.223 0.033 0.000 2.013 46 L HA -0.213 4.128 4.340 0.000 0.000 0.212 46 L C 2.186 178.974 176.870 -0.138 0.000 1.073 46 L CA 1.614 56.418 54.840 -0.060 0.000 0.753 46 L CB -1.054 40.898 42.059 -0.179 0.000 0.890 46 L HN 0.070 nan 8.230 nan 0.000 0.432 47 V N -0.013 119.708 119.914 -0.322 0.000 2.343 47 V HA -0.291 3.829 4.120 0.000 0.000 0.247 47 V C 2.296 178.308 176.094 -0.137 0.000 1.051 47 V CA 2.013 64.145 62.300 -0.281 0.000 1.036 47 V CB -0.819 30.773 31.823 -0.386 0.000 0.654 47 V HN 0.480 nan 8.190 nan 0.000 0.451 48 D N -0.164 120.157 120.400 -0.131 0.000 2.117 48 D HA -0.076 4.564 4.640 0.000 0.000 0.198 48 D C 2.089 178.354 176.300 -0.058 0.000 0.982 48 D CA 1.145 55.080 54.000 -0.109 0.000 0.828 48 D CB -0.171 40.521 40.800 -0.179 0.000 0.967 48 D HN 0.387 nan 8.370 nan 0.000 0.464 49 I N 0.608 121.168 120.570 -0.016 0.000 2.208 49 I HA -0.253 3.917 4.170 0.000 0.000 0.245 49 I C 2.281 178.421 176.117 0.039 0.000 1.097 49 I CA 0.851 62.172 61.300 0.036 0.000 1.363 49 I CB -0.116 37.956 38.000 0.121 0.000 1.051 49 I HN -0.030 nan 8.210 nan 0.000 0.413 50 L N 0.143 121.392 121.223 0.042 0.000 2.217 50 L HA -0.085 4.255 4.340 0.000 0.000 0.211 50 L C 2.420 179.313 176.870 0.038 0.000 1.107 50 L CA 0.845 55.717 54.840 0.052 0.000 0.783 50 L CB -0.455 41.632 42.059 0.047 0.000 0.919 50 L HN 0.207 nan 8.230 nan 0.000 0.442 51 A N -1.331 121.494 122.820 0.009 0.000 2.275 51 A HA 0.038 4.358 4.320 0.000 0.000 0.212 51 A C 1.281 178.877 177.584 0.019 0.000 1.201 51 A CA 0.012 52.055 52.037 0.010 0.000 0.843 51 A CB -0.107 18.882 19.000 -0.018 0.000 0.873 51 A HN 0.223 nan 8.150 nan 0.000 0.492 52 S N 1.446 117.157 115.700 0.018 0.000 2.525 52 S HA 0.279 4.749 4.470 0.000 0.000 0.285 52 S C -1.913 172.715 174.600 0.046 0.000 1.283 52 S CA -0.911 57.296 58.200 0.011 0.000 1.072 52 S CB 0.507 63.700 63.200 -0.012 0.000 0.867 52 S HN 0.261 nan 8.310 nan 0.000 0.492 53 P HA 0.124 nan 4.420 nan 0.000 0.244 53 P C 1.114 178.501 177.300 0.145 0.000 1.632 53 P CA -0.228 62.959 63.100 0.145 0.000 0.944 53 P CB -0.513 31.300 31.700 0.188 0.000 1.569 54 V N -3.879 116.003 119.914 -0.054 0.000 2.688 54 V HA -0.256 3.864 4.120 0.000 0.000 0.256 54 V C 1.471 177.314 176.094 -0.419 0.000 1.084 54 V CA 1.367 63.532 62.300 -0.226 0.000 1.103 54 V CB -2.068 29.532 31.823 -0.373 0.000 0.688 54 V HN 0.048 nan 8.190 nan 0.000 0.480 55 Y N 1.119 121.397 120.300 -0.037 0.000 2.632 55 Y HA 0.069 4.619 4.550 0.000 0.000 0.301 55 Y C 2.122 177.952 175.900 -0.116 0.000 1.172 55 Y CA 0.757 58.815 58.100 -0.071 0.000 1.328 55 Y CB -0.808 37.627 38.460 -0.040 0.000 1.016 55 Y HN 0.298 nan 8.280 nan 0.000 0.529 56 D N -0.528 119.811 120.400 -0.102 0.000 2.218 56 D HA -0.126 4.514 4.640 0.000 0.000 0.204 56 D C 2.043 178.145 176.300 -0.330 0.000 0.976 56 D CA 1.779 55.657 54.000 -0.204 0.000 0.853 56 D CB 0.015 40.663 40.800 -0.252 0.000 0.939 56 D HN 0.401 nan 8.370 nan 0.000 0.481 57 V N -3.782 115.869 119.914 -0.439 0.000 3.431 57 V HA 0.552 4.672 4.120 0.000 0.000 0.255 57 V C 0.669 176.639 176.094 -0.206 0.000 1.403 57 V CA 0.094 62.184 62.300 -0.350 0.000 1.101 57 V CB 0.085 31.622 31.823 -0.476 0.000 0.891 57 V HN 0.033 nan 8.190 nan 0.000 0.446 58 A N 1.701 124.405 122.820 -0.193 0.000 2.294 58 A HA 0.882 5.202 4.320 0.000 0.000 0.330 58 A C -0.204 177.405 177.584 0.042 0.000 1.133 58 A CA -0.575 51.395 52.037 -0.111 0.000 0.836 58 A CB 1.031 19.920 19.000 -0.185 0.000 1.190 58 A HN 0.840 nan 8.150 nan 0.000 0.492 59 I N -1.692 118.919 120.570 0.069 0.000 2.707 59 I HA 0.583 4.753 4.170 0.000 0.000 0.309 59 I C 0.110 176.350 176.117 0.205 0.000 1.001 59 I CA -0.702 60.682 61.300 0.140 0.000 1.129 59 I CB 1.626 39.652 38.000 0.045 0.000 1.308 59 I HN 0.772 nan 8.210 nan 0.000 0.466 60 E N 3.476 123.789 120.200 0.189 0.000 2.220 60 E HA 0.127 4.477 4.350 0.000 0.000 0.272 60 E C -0.259 176.383 176.600 0.070 0.000 1.099 60 E CA -0.395 56.090 56.400 0.140 0.000 0.907 60 E CB 0.568 30.281 29.700 0.020 0.000 1.022 60 E HN 0.745 nan 8.360 nan 0.000 0.428 61 S N 4.166 119.907 115.700 0.069 0.000 2.592 61 S HA 0.363 4.833 4.470 0.000 0.000 0.271 61 S C -2.346 172.281 174.600 0.045 0.000 1.326 61 S CA -1.474 56.755 58.200 0.049 0.000 1.024 61 S CB 1.034 64.265 63.200 0.052 0.000 0.921 61 S HN 0.359 nan 8.310 nan 0.000 0.527 62 P HA 0.155 nan 4.420 nan 0.000 0.266 62 P C -0.906 176.437 177.300 0.070 0.000 1.195 62 P CA -0.265 62.868 63.100 0.054 0.000 0.768 62 P CB 0.215 31.949 31.700 0.056 0.000 0.838 63 L N 3.719 124.990 121.223 0.080 0.000 2.301 63 L HA 0.315 4.655 4.340 0.000 0.000 0.278 63 L C -0.254 176.737 176.870 0.202 0.000 1.022 63 L CA -0.007 54.903 54.840 0.116 0.000 0.854 63 L CB 0.221 42.314 42.059 0.056 0.000 1.226 63 L HN 0.270 nan 8.230 nan 0.000 0.429 64 E N 4.556 124.880 120.200 0.206 0.000 2.175 64 E HA 0.281 4.631 4.350 0.000 0.000 0.278 64 E C -0.832 175.867 176.600 0.165 0.000 0.969 64 E CA -0.813 55.696 56.400 0.181 0.000 0.796 64 E CB 1.952 31.718 29.700 0.111 0.000 1.104 64 E HN 0.427 nan 8.360 nan 0.000 0.395 65 L N 2.987 124.239 121.223 0.048 0.000 2.433 65 L HA 0.207 4.547 4.340 0.000 0.000 0.275 65 L C -0.495 176.318 176.870 -0.094 0.000 1.128 65 L CA 0.182 54.857 54.840 -0.275 0.000 0.875 65 L CB 0.056 41.920 42.059 -0.324 0.000 1.171 65 L HN 0.616 nan 8.230 nan 0.000 0.463 66 A N 4.912 127.709 122.820 -0.038 0.000 2.415 66 A HA 0.228 4.548 4.320 0.000 0.000 0.309 66 A C 1.039 178.596 177.584 -0.044 0.000 1.356 66 A CA -0.428 51.612 52.037 0.005 0.000 0.998 66 A CB 0.109 19.153 19.000 0.073 0.000 1.145 66 A HN 0.923 nan 8.150 nan 0.000 0.545 67 E N 1.751 121.922 120.200 -0.049 0.000 2.047 67 E HA -0.162 4.188 4.350 0.000 0.000 0.191 67 E C 1.523 178.089 176.600 -0.056 0.000 0.987 67 E CA 1.385 57.754 56.400 -0.052 0.000 0.799 67 E CB 0.060 29.736 29.700 -0.039 0.000 0.752 67 E HN 0.662 nan 8.360 nan 0.000 0.449 68 K N 0.374 120.737 120.400 -0.061 0.000 2.026 68 K HA -0.165 4.155 4.320 0.000 0.000 0.208 68 K C 2.174 178.716 176.600 -0.096 0.000 1.048 68 K CA 0.750 56.997 56.287 -0.066 0.000 0.929 68 K CB -0.435 32.028 32.500 -0.062 0.000 0.713 68 K HN 0.115 nan 8.250 nan 0.000 0.439 69 L N 1.777 122.911 121.223 -0.148 0.000 2.093 69 L HA -0.087 4.254 4.340 0.000 0.000 0.208 69 L C 2.228 178.987 176.870 -0.185 0.000 1.085 69 L CA 1.545 56.229 54.840 -0.261 0.000 0.755 69 L CB -0.746 41.006 42.059 -0.512 0.000 0.904 69 L HN 0.046 nan 8.230 nan 0.000 0.435 70 S N -0.444 115.202 115.700 -0.089 0.000 2.368 70 S HA -0.174 4.296 4.470 0.000 0.000 0.225 70 S C 1.546 176.135 174.600 -0.018 0.000 1.030 70 S CA 1.374 59.567 58.200 -0.011 0.000 0.999 70 S CB -0.313 62.874 63.200 -0.022 0.000 0.844 70 S HN 0.498 nan 8.310 nan 0.000 0.459 71 D N 0.901 121.280 120.400 -0.035 0.000 2.144 71 D HA -0.018 4.622 4.640 0.000 0.000 0.200 71 D C 2.163 178.447 176.300 -0.028 0.000 0.978 71 D CA 0.872 54.856 54.000 -0.026 0.000 0.833 71 D CB -0.185 40.597 40.800 -0.029 0.000 0.961 71 D HN 0.286 nan 8.370 nan 0.000 0.470 72 R N -0.149 120.323 120.500 -0.047 0.000 2.075 72 R HA 0.064 4.404 4.340 0.000 0.000 0.232 72 R C 2.266 178.546 176.300 -0.032 0.000 1.126 72 R CA 0.639 56.711 56.100 -0.046 0.000 0.963 72 R CB -0.078 30.180 30.300 -0.070 0.000 0.858 72 R HN 0.204 nan 8.270 nan 0.000 0.435 73 L N -1.162 120.044 121.223 -0.029 0.000 2.477 73 L HA 0.209 4.549 4.340 0.000 0.000 0.220 73 L C 1.122 178.011 176.870 0.032 0.000 1.106 73 L CA 0.416 55.261 54.840 0.009 0.000 0.851 73 L CB 0.139 42.221 42.059 0.037 0.000 0.994 73 L HN 0.447 nan 8.230 nan 0.000 0.462 74 G N 1.243 110.057 108.800 0.024 0.000 2.176 74 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 74 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 74 G C 0.120 175.050 174.900 0.050 0.000 1.024 74 G CA 0.382 45.499 45.100 0.028 0.000 0.755 74 G HN 0.304 nan 8.290 nan 0.000 0.507 75 V N -4.250 115.711 119.914 0.077 0.000 3.164 75 V HA 0.829 4.949 4.120 0.000 0.000 0.313 75 V C -0.174 175.981 176.094 0.103 0.000 1.188 75 V CA -1.748 60.615 62.300 0.104 0.000 1.058 75 V CB 1.926 33.843 31.823 0.157 0.000 1.110 75 V HN 0.078 nan 8.190 nan 0.000 0.453 76 N N 1.689 120.457 118.700 0.113 0.000 2.521 76 N HA 0.358 5.098 4.740 0.000 0.000 0.236 76 N C -1.360 174.189 175.510 0.066 0.000 1.067 76 N CA 0.168 53.251 53.050 0.056 0.000 0.939 76 N CB 0.779 39.366 38.487 0.166 0.000 1.201 76 N HN 0.773 nan 8.380 nan 0.000 0.511 77 F N 3.253 123.107 119.950 -0.158 0.000 2.371 77 F HA 0.325 4.852 4.527 0.000 0.000 0.363 77 F C -0.755 174.943 175.800 -0.171 0.000 1.122 77 F CA -0.726 57.233 58.000 -0.069 0.000 1.129 77 F CB 0.255 39.225 39.000 -0.050 0.000 1.173 77 F HN 0.304 nan 8.300 nan 0.000 0.489 78 Y N 5.878 126.129 120.300 -0.083 0.000 2.387 78 Y HA 0.602 5.152 4.550 0.000 0.000 0.336 78 Y C -0.177 175.697 175.900 -0.043 0.000 1.067 78 Y CA -0.908 57.191 58.100 -0.001 0.000 1.114 78 Y CB 1.524 39.974 38.460 -0.016 0.000 1.208 78 Y HN 0.275 nan 8.280 nan 0.000 0.458 79 I N 3.160 123.859 120.570 0.216 0.000 2.418 79 I HA 0.284 4.454 4.170 0.000 0.000 0.287 79 I C -0.711 175.485 176.117 0.131 0.000 1.008 79 I CA -1.198 60.198 61.300 0.159 0.000 1.104 79 I CB 1.728 39.847 38.000 0.199 0.000 1.264 79 I HN 0.350 nan 8.210 nan 0.000 0.438 80 K N 6.438 126.890 120.400 0.087 0.000 2.284 80 K HA 0.249 4.569 4.320 0.000 0.000 0.287 80 K C -0.242 176.404 176.600 0.076 0.000 1.081 80 K CA -0.249 56.079 56.287 0.069 0.000 0.910 80 K CB 0.446 32.965 32.500 0.032 0.000 1.088 80 K HN 0.302 nan 8.250 nan 0.000 0.478 81 R N 4.393 124.941 120.500 0.081 0.000 3.657 81 R HA 0.068 4.408 4.340 0.000 0.000 0.220 81 R C -0.102 176.248 176.300 0.083 0.000 1.548 81 R CA -0.168 55.984 56.100 0.086 0.000 1.465 81 R CB 0.278 30.626 30.300 0.081 0.000 1.330 81 R HN 0.669 nan 8.270 nan 0.000 0.707 82 E N 1.099 121.359 120.200 0.100 0.000 2.418 82 E HA -0.132 4.218 4.350 0.000 0.000 0.197 82 E C 0.915 177.590 176.600 0.124 0.000 1.026 82 E CA 0.703 57.178 56.400 0.124 0.000 0.862 82 E CB 0.253 30.069 29.700 0.193 0.000 0.799 82 E HN 0.517 nan 8.360 nan 0.000 0.518 83 D N 0.158 120.636 120.400 0.130 0.000 2.378 83 D HA -0.139 4.502 4.640 0.000 0.000 0.222 83 D C 1.031 177.376 176.300 0.075 0.000 0.980 83 D CA 0.446 54.536 54.000 0.150 0.000 0.907 83 D CB 0.078 40.988 40.800 0.184 0.000 0.899 83 D HN -0.044 nan 8.370 nan 0.000 0.527 84 K N 0.250 120.661 120.400 0.018 0.000 2.404 84 K HA 0.099 4.419 4.320 0.000 0.000 0.194 84 K C 0.885 177.401 176.600 -0.140 0.000 1.023 84 K CA -0.029 56.220 56.287 -0.063 0.000 1.094 84 K CB 0.299 32.794 32.500 -0.009 0.000 0.841 84 K HN 0.274 nan 8.250 nan 0.000 0.523 85 Q N 0.650 120.379 119.800 -0.119 0.000 2.492 85 Q HA 0.035 4.375 4.340 0.000 0.000 0.238 85 Q C 1.295 177.119 176.000 -0.292 0.000 1.045 85 Q CA 0.194 55.912 55.803 -0.141 0.000 0.934 85 Q CB 0.584 29.282 28.738 -0.067 0.000 1.276 85 Q HN 0.072 nan 8.270 nan 0.000 0.521 86 R N 0.705 121.066 120.500 -0.231 0.000 2.127 86 R HA -0.138 4.202 4.340 0.000 0.000 0.238 86 R C 1.426 177.555 176.300 -0.284 0.000 1.134 86 R CA 1.729 57.669 56.100 -0.266 0.000 0.975 86 R CB 0.009 30.221 30.300 -0.146 0.000 0.865 86 R HN 0.492 nan 8.270 nan 0.000 0.447 87 V N -3.162 116.658 119.914 -0.157 0.000 3.342 87 V HA 0.244 4.364 4.120 0.000 0.000 0.322 87 V C 0.038 176.232 176.094 0.166 0.000 1.370 87 V CA -0.162 62.151 62.300 0.022 0.000 1.170 87 V CB -0.845 30.985 31.823 0.011 0.000 1.101 87 V HN 0.290 nan 8.190 nan 0.000 0.442 88 F N 0.355 120.304 119.950 -0.000 0.000 3.006 88 F HA -0.213 4.314 4.527 -0.000 0.000 0.289 88 F C 0.735 176.546 175.800 0.018 0.000 0.772 88 F CA 1.099 59.108 58.000 0.016 0.000 1.162 88 F CB -2.102 36.907 39.000 0.016 0.000 1.382 88 F HN 0.815 nan 8.300 nan 0.000 0.406 89 S N -0.852 114.907 115.700 0.098 0.000 2.643 89 S HA 0.764 5.234 4.470 0.000 0.000 0.270 89 S C -0.261 174.358 174.600 0.031 0.000 1.166 89 S CA -0.803 57.436 58.200 0.066 0.000 0.815 89 S CB 1.418 64.590 63.200 -0.047 0.000 1.139 89 S HN 0.543 nan 8.310 nan 0.000 0.472 93 R N 1.774 122.296 120.500 0.038 0.000 2.056 93 R HA 0.114 4.454 4.340 0.000 0.000 0.227 93 R C 2.225 178.583 176.300 0.096 0.000 1.149 93 R CA 2.009 58.143 56.100 0.056 0.000 0.937 93 R CB -0.706 29.636 30.300 0.069 0.000 0.835 93 R HN 0.494 nan 8.270 nan 0.000 0.430 94 G N 0.885 109.761 108.800 0.127 0.000 2.446 94 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 94 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 94 G C 1.593 176.545 174.900 0.087 0.000 1.168 94 G CA 0.942 46.114 45.100 0.120 0.000 0.771 94 G HN 0.427 nan 8.290 nan 0.000 0.551 95 A N -0.171 122.702 122.820 0.088 0.000 1.908 95 A HA -0.086 4.234 4.320 0.000 0.000 0.218 95 A C 2.261 179.866 177.584 0.034 0.000 1.181 95 A CA 1.844 53.908 52.037 0.045 0.000 0.627 95 A CB -0.671 18.313 19.000 -0.027 0.000 0.818 95 A HN 0.494 nan 8.150 nan 0.000 0.445 96 Y N 0.722 120.993 120.300 -0.048 0.000 2.220 96 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 96 Y C 2.267 178.136 175.900 -0.050 0.000 1.129 96 Y CA 1.827 59.893 58.100 -0.056 0.000 1.161 96 Y CB -0.419 38.001 38.460 -0.066 0.000 0.997 96 Y HN 0.445 nan 8.280 nan 0.000 0.522 97 N N -0.288 118.403 118.700 -0.015 0.000 2.084 97 N HA -0.233 4.508 4.740 0.000 0.000 0.190 97 N C 2.069 177.494 175.510 -0.142 0.000 1.030 97 N CA 1.844 54.839 53.050 -0.091 0.000 0.849 97 N CB -0.386 38.089 38.487 -0.020 0.000 1.012 97 N HN 0.366 nan 8.380 nan 0.000 0.423 98 M N -0.149 119.397 119.600 -0.090 0.000 2.086 98 M HA -0.142 4.338 4.480 0.000 0.000 0.261 98 M C 1.755 177.980 176.300 -0.125 0.000 1.067 98 M CA 1.532 56.780 55.300 -0.087 0.000 1.116 98 M CB -0.333 32.243 32.600 -0.038 0.000 1.348 98 M HN 0.326 nan 8.290 nan 0.000 0.407 99 M N -0.355 119.150 119.600 -0.158 0.000 2.254 99 M HA -0.128 4.352 4.480 0.000 0.000 0.265 99 M C 2.050 178.205 176.300 -0.240 0.000 1.066 99 M CA 1.772 56.968 55.300 -0.174 0.000 1.123 99 M CB -0.347 32.160 32.600 -0.154 0.000 1.388 99 M HN 0.417 nan 8.290 nan 0.000 0.425 100 S N -0.272 115.195 115.700 -0.387 0.000 2.515 100 S HA -0.014 4.456 4.470 0.000 0.000 0.231 100 S C 1.285 175.755 174.600 -0.216 0.000 0.987 100 S CA 0.660 58.626 58.200 -0.389 0.000 0.936 100 S CB -0.431 62.394 63.200 -0.626 0.000 0.766 100 S HN 0.429 nan 8.310 nan 0.000 0.528 101 N N 1.074 119.669 118.700 -0.175 0.000 2.314 101 N HA 0.328 5.068 4.740 0.000 0.000 0.200 101 N C -0.303 175.150 175.510 -0.094 0.000 1.135 101 N CA 0.066 53.045 53.050 -0.119 0.000 0.835 101 N CB 0.058 38.479 38.487 -0.110 0.000 0.989 101 N HN 0.486 nan 8.380 nan 0.000 0.478 102 L N 0.881 122.046 121.223 -0.098 0.000 2.399 102 L HA 0.228 4.568 4.340 0.000 0.000 0.266 102 L C 0.959 177.792 176.870 -0.061 0.000 1.114 102 L CA -0.616 54.181 54.840 -0.072 0.000 0.804 102 L CB 0.973 42.990 42.059 -0.070 0.000 1.146 102 L HN 0.029 nan 8.230 nan 0.000 0.451 103 S N 0.823 116.496 115.700 -0.045 0.000 2.576 103 S HA 0.064 4.535 4.470 0.000 0.000 0.272 103 S C 0.853 175.432 174.600 -0.036 0.000 1.352 103 S CA -0.559 57.618 58.200 -0.037 0.000 1.021 103 S CB 1.110 64.293 63.200 -0.028 0.000 0.887 103 S HN 0.625 nan 8.310 nan 0.000 0.542 104 R N 0.957 121.438 120.500 -0.030 0.000 2.152 104 R HA -0.085 4.255 4.340 0.000 0.000 0.232 104 R C 2.139 178.425 176.300 -0.023 0.000 1.117 104 R CA 1.967 58.051 56.100 -0.027 0.000 0.981 104 R CB -0.747 29.541 30.300 -0.021 0.000 0.870 104 R HN 0.944 nan 8.270 nan 0.000 0.451 105 E N 0.220 120.408 120.200 -0.021 0.000 2.047 105 E HA -0.199 4.151 4.350 0.000 0.000 0.191 105 E C 1.464 178.052 176.600 -0.019 0.000 0.987 105 E CA 1.338 57.727 56.400 -0.018 0.000 0.799 105 E CB -0.026 29.665 29.700 -0.015 0.000 0.752 105 E HN 0.475 nan 8.360 nan 0.000 0.449 106 E N 0.296 120.483 120.200 -0.023 0.000 2.110 106 E HA -0.176 4.174 4.350 0.000 0.000 0.193 106 E C 2.228 178.812 176.600 -0.028 0.000 0.988 106 E CA 0.967 57.353 56.400 -0.024 0.000 0.804 106 E CB -0.003 29.681 29.700 -0.027 0.000 0.745 106 E HN 0.337 nan 8.360 nan 0.000 0.458 107 L N 0.832 122.035 121.223 -0.032 0.000 2.156 107 L HA -0.162 4.178 4.340 0.000 0.000 0.208 107 L C 1.772 178.626 176.870 -0.026 0.000 1.095 107 L CA 0.703 55.522 54.840 -0.035 0.000 0.770 107 L CB -0.133 41.902 42.059 -0.040 0.000 0.914 107 L HN 0.053 nan 8.230 nan 0.000 0.439 108 D N -0.055 120.333 120.400 -0.021 0.000 2.183 108 D HA -0.124 4.516 4.640 0.000 0.000 0.203 108 D C 2.123 178.413 176.300 -0.016 0.000 0.969 108 D CA 0.863 54.853 54.000 -0.017 0.000 0.842 108 D CB 0.087 40.879 40.800 -0.014 0.000 0.957 108 D HN 0.163 nan 8.370 nan 0.000 0.484 109 K N -0.071 120.319 120.400 -0.017 0.000 2.211 109 K HA 0.088 4.408 4.320 0.000 0.000 0.203 109 K C 0.798 177.387 176.600 -0.019 0.000 1.050 109 K CA 0.769 57.047 56.287 -0.016 0.000 0.945 109 K CB 0.188 32.678 32.500 -0.016 0.000 0.732 109 K HN 0.199 nan 8.250 nan 0.000 0.451 110 G N 0.558 109.345 108.800 -0.022 0.000 2.675 110 G HA2 -0.157 3.803 3.960 0.000 0.000 0.686 110 G HA3 -0.157 3.803 3.960 0.000 0.000 0.686 110 G C -0.567 174.315 174.900 -0.031 0.000 1.215 110 G CA -0.404 44.680 45.100 -0.026 0.000 0.777 110 G HN 0.221 nan 8.290 nan 0.000 0.638 111 V N -0.177 119.711 119.914 -0.042 0.000 3.177 111 V HA 0.965 5.085 4.120 0.000 0.000 0.319 111 V C 0.410 176.462 176.094 -0.070 0.000 1.125 111 V CA -0.833 61.434 62.300 -0.055 0.000 1.029 111 V CB 2.039 33.818 31.823 -0.074 0.000 1.119 111 V HN 1.712 nan 8.190 nan 0.000 0.452 112 I N 0.303 120.810 120.570 -0.104 0.000 2.841 112 I HA 0.713 4.883 4.170 0.000 0.000 0.298 112 I C -0.796 175.109 176.117 -0.353 0.000 1.304 112 I CA 0.152 61.376 61.300 -0.127 0.000 1.019 112 I CB 2.281 40.266 38.000 -0.025 0.000 1.282 112 I HN 1.098 nan 8.210 nan 0.000 0.432 113 T N 4.272 118.643 114.554 -0.305 0.000 2.792 113 T HA 0.800 5.150 4.350 0.000 0.000 0.303 113 T C -1.812 172.859 174.700 -0.048 0.000 1.310 113 T CA -0.287 61.535 62.100 -0.464 0.000 1.007 113 T CB 1.661 70.346 68.868 -0.305 0.000 1.335 113 T HN 0.733 nan 8.240 nan 0.000 0.504 114 A N 1.654 124.540 122.820 0.110 0.000 2.318 114 A HA 0.850 5.171 4.320 0.000 0.000 0.317 114 A C -0.323 177.451 177.584 0.317 0.000 1.159 114 A CA -0.436 51.688 52.037 0.144 0.000 0.799 114 A CB 1.031 20.035 19.000 0.007 0.000 1.194 114 A HN 1.036 nan 8.150 nan 0.000 0.479 115 S N 0.522 116.411 115.700 0.314 0.000 2.606 115 S HA 0.520 4.990 4.470 0.000 0.000 0.290 115 S C -0.025 174.719 174.600 0.239 0.000 1.103 115 S CA 0.353 58.788 58.200 0.391 0.000 0.870 115 S CB 0.866 64.274 63.200 0.346 0.000 1.077 115 S HN 1.943 nan 8.310 nan 0.000 0.448 116 A N 2.595 125.544 122.820 0.214 0.000 2.288 116 A HA 0.685 5.005 4.320 0.000 0.000 0.216 116 A C 1.076 178.708 177.584 0.079 0.000 1.199 116 A CA 0.966 53.081 52.037 0.129 0.000 0.891 116 A CB -0.332 18.744 19.000 0.126 0.000 0.923 116 A HN 1.119 nan 8.150 nan 0.000 0.500 117 G N -0.487 108.359 108.800 0.076 0.000 3.414 117 G HA2 0.272 4.232 3.960 0.000 0.000 0.189 117 G HA3 0.272 4.232 3.960 0.000 0.000 0.189 117 G C 0.535 175.458 174.900 0.038 0.000 1.329 117 G CA 0.240 45.364 45.100 0.041 0.000 0.851 117 G HN 0.129 nan 8.290 nan 0.000 0.671 118 N N -0.226 118.490 118.700 0.026 0.000 2.142 118 N HA -0.084 4.656 4.740 0.000 0.000 0.186 118 N C 1.811 177.320 175.510 -0.001 0.000 1.023 118 N CA 1.359 54.407 53.050 -0.003 0.000 0.852 118 N CB -0.593 37.866 38.487 -0.047 0.000 0.998 118 N HN 0.570 nan 8.380 nan 0.000 0.424 119 H N 0.950 119.989 119.070 -0.051 0.000 2.352 119 H HA 0.054 4.610 4.556 0.000 0.000 0.299 119 H C 1.829 177.145 175.328 -0.021 0.000 1.097 119 H CA 1.974 57.999 56.048 -0.038 0.000 1.311 119 H CB -0.360 29.411 29.762 0.015 0.000 1.377 119 H HN 0.204 nan 8.280 nan 0.000 0.504 120 A N 0.581 123.379 122.820 -0.037 0.000 1.892 120 A HA -0.283 4.037 4.320 0.000 0.000 0.218 120 A C 2.305 179.826 177.584 -0.105 0.000 1.188 120 A CA 2.109 54.097 52.037 -0.081 0.000 0.631 120 A CB -0.670 18.343 19.000 0.021 0.000 0.822 120 A HN 0.706 nan 8.150 nan 0.000 0.447 121 Q N -0.964 118.800 119.800 -0.059 0.000 2.119 121 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 121 Q C 2.255 178.210 176.000 -0.074 0.000 0.972 121 Q CA 1.100 56.878 55.803 -0.042 0.000 0.847 121 Q CB -0.443 28.296 28.738 0.002 0.000 0.903 121 Q HN 0.686 nan 8.270 nan 0.000 0.433 122 G N 0.705 109.438 108.800 -0.112 0.000 2.421 122 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 122 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 122 G C 1.557 176.379 174.900 -0.131 0.000 1.171 122 G CA 0.895 45.925 45.100 -0.116 0.000 0.775 122 G HN 0.201 nan 8.290 nan 0.000 0.543 123 V N 1.615 121.382 119.914 -0.245 0.000 2.295 123 V HA -0.148 3.973 4.120 0.000 0.000 0.246 123 V C 3.335 179.357 176.094 -0.120 0.000 1.049 123 V CA 2.107 64.271 62.300 -0.226 0.000 1.024 123 V CB -0.908 30.691 31.823 -0.373 0.000 0.648 123 V HN 0.487 nan 8.190 nan 0.000 0.447 124 A N -0.244 122.513 122.820 -0.104 0.000 1.877 124 A HA -0.196 4.124 4.320 0.000 0.000 0.216 124 A C 2.173 179.737 177.584 -0.034 0.000 1.186 124 A CA 2.077 54.080 52.037 -0.058 0.000 0.620 124 A CB -0.610 18.364 19.000 -0.044 0.000 0.822 124 A HN 0.453 nan 8.150 nan 0.000 0.443 125 L N -0.226 120.976 121.223 -0.036 0.000 2.042 125 L HA -0.098 4.242 4.340 0.000 0.000 0.210 125 L C 2.679 179.551 176.870 0.003 0.000 1.076 125 L CA 2.189 57.013 54.840 -0.026 0.000 0.749 125 L CB -0.675 41.357 42.059 -0.045 0.000 0.893 125 L HN 0.355 nan 8.230 nan 0.000 0.432 126 A N -0.549 122.294 122.820 0.038 0.000 1.877 126 A HA -0.086 4.234 4.320 0.000 0.000 0.216 126 A C 2.368 180.019 177.584 0.112 0.000 1.186 126 A CA 1.597 53.736 52.037 0.171 0.000 0.620 126 A CB -1.658 17.441 19.000 0.165 0.000 0.822 126 A HN 0.522 nan 8.150 nan 0.000 0.443 127 G N -0.831 107.985 108.800 0.027 0.000 2.440 127 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 127 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 127 G C 1.651 176.561 174.900 0.018 0.000 1.154 127 G CA 1.196 46.299 45.100 0.005 0.000 0.767 127 G HN 0.655 nan 8.290 nan 0.000 0.552 128 Q N -0.123 119.685 119.800 0.015 0.000 2.084 128 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 128 Q C 2.617 178.633 176.000 0.026 0.000 0.978 128 Q CA 1.587 57.397 55.803 0.012 0.000 0.844 128 Q CB -0.113 28.625 28.738 -0.000 0.000 0.898 128 Q HN 0.356 nan 8.270 nan 0.000 0.426 129 R N 0.350 120.879 120.500 0.049 0.000 2.115 129 R HA 0.005 4.345 4.340 0.000 0.000 0.226 129 R C 1.706 178.075 176.300 0.115 0.000 1.100 129 R CA 1.169 57.311 56.100 0.070 0.000 0.980 129 R CB -0.264 30.069 30.300 0.053 0.000 0.875 129 R HN 0.355 nan 8.270 nan 0.000 0.445 130 L N 0.681 121.977 121.223 0.123 0.000 2.612 130 L HA 0.137 4.477 4.340 0.000 0.000 0.230 130 L C 0.296 177.182 176.870 0.027 0.000 1.140 130 L CA -0.068 54.815 54.840 0.071 0.000 0.896 130 L CB -0.323 41.748 42.059 0.019 0.000 1.065 130 L HN 0.339 nan 8.230 nan 0.000 0.447 131 N N 0.651 119.367 118.700 0.026 0.000 2.727 131 N HA -0.221 4.519 4.740 0.000 0.000 0.249 131 N C -0.691 174.819 175.510 0.001 0.000 1.048 131 N CA 0.842 53.898 53.050 0.011 0.000 0.714 131 N CB -1.034 37.458 38.487 0.009 0.000 0.959 131 N HN 0.440 nan 8.380 nan 0.000 0.544 132 C N -0.371 118.928 119.300 -0.002 0.000 2.498 132 C HA 0.644 5.104 4.460 0.000 0.000 0.316 132 C C 0.541 175.522 174.990 -0.015 0.000 1.209 132 C CA -0.811 58.199 59.018 -0.013 0.000 1.518 132 C CB 1.562 29.289 27.740 -0.022 0.000 2.147 132 C HN 0.196 nan 8.230 nan 0.000 0.483 133 V N 6.286 126.189 119.914 -0.017 0.000 2.470 133 V HA 0.551 4.671 4.120 0.000 0.000 0.276 133 V C 0.684 176.762 176.094 -0.027 0.000 1.040 133 V CA 0.828 63.117 62.300 -0.018 0.000 1.008 133 V CB 0.659 32.474 31.823 -0.014 0.000 0.990 133 V HN 1.274 nan 8.190 nan 0.000 0.477 134 A N 6.865 129.666 122.820 -0.031 0.000 2.271 134 A HA 0.569 4.889 4.320 0.000 0.000 0.317 134 A C -0.154 177.406 177.584 -0.040 0.000 1.245 134 A CA -0.722 51.287 52.037 -0.046 0.000 0.857 134 A CB 0.593 19.558 19.000 -0.058 0.000 1.175 134 A HN 0.852 nan 8.150 nan 0.000 0.512 135 K N 3.438 123.812 120.400 -0.044 0.000 2.253 135 K HA 0.453 4.773 4.320 0.000 0.000 0.277 135 K C -0.885 175.695 176.600 -0.033 0.000 1.053 135 K CA -0.376 55.893 56.287 -0.030 0.000 0.892 135 K CB 0.378 32.861 32.500 -0.027 0.000 1.102 135 K HN 0.599 nan 8.250 nan 0.000 0.469 136 I N 5.443 126.007 120.570 -0.011 0.000 2.355 136 I HA 0.199 4.369 4.170 0.000 0.000 0.288 136 I C -0.236 175.908 176.117 0.045 0.000 0.999 136 I CA -0.918 60.385 61.300 0.004 0.000 1.163 136 I CB 1.240 39.242 38.000 0.002 0.000 1.316 136 I HN 0.251 nan 8.210 nan 0.000 0.454 137 V N 7.938 127.891 119.914 0.065 0.000 2.383 137 V HA 0.470 4.590 4.120 0.000 0.000 0.275 137 V C 0.332 176.501 176.094 0.125 0.000 1.036 137 V CA -0.280 62.085 62.300 0.108 0.000 0.889 137 V CB 1.208 33.102 31.823 0.117 0.000 0.985 137 V HN 0.661 nan 8.190 nan 0.000 0.459 138 M N 6.453 126.134 119.600 0.134 0.000 2.572 138 M HA 0.543 5.023 4.480 0.000 0.000 0.299 138 M C -2.906 173.471 176.300 0.128 0.000 1.205 138 M CA -2.087 53.296 55.300 0.139 0.000 0.876 138 M CB 2.227 34.899 32.600 0.119 0.000 1.728 138 M HN 0.221 nan 8.290 nan 0.000 0.458 139 P HA 0.009 nan 4.420 nan 0.000 0.266 139 P C 0.710 178.039 177.300 0.048 0.000 1.193 139 P CA 0.150 63.298 63.100 0.079 0.000 0.770 139 P CB 0.325 32.078 31.700 0.089 0.000 0.836 140 T N -1.804 112.752 114.554 0.003 0.000 2.897 140 T HA -0.175 4.175 4.350 0.000 0.000 0.271 140 T C 1.348 176.049 174.700 0.002 0.000 1.084 140 T CA 1.837 63.933 62.100 -0.008 0.000 1.123 140 T CB -1.382 67.454 68.868 -0.053 0.000 0.865 140 T HN 0.520 nan 8.240 nan 0.000 0.496 141 T N -0.824 113.735 114.554 0.008 0.000 3.148 141 T HA 0.096 4.446 4.350 0.000 0.000 0.253 141 T C 0.724 175.440 174.700 0.026 0.000 1.134 141 T CA -0.137 61.971 62.100 0.013 0.000 1.051 141 T CB -0.862 68.014 68.868 0.014 0.000 0.959 141 T HN 0.302 nan 8.240 nan 0.000 0.525 142 T N 4.964 119.541 114.554 0.037 0.000 2.829 142 T HA 0.229 4.579 4.350 0.000 0.000 0.293 142 T C -2.379 172.339 174.700 0.030 0.000 0.970 142 T CA -0.745 61.381 62.100 0.044 0.000 1.168 142 T CB 0.425 69.328 68.868 0.059 0.000 0.911 142 T HN 0.236 nan 8.240 nan 0.000 0.535 143 P HA -0.004 nan 4.420 nan 0.000 0.261 143 P C 0.736 178.046 177.300 0.017 0.000 1.165 143 P CA 0.105 63.215 63.100 0.018 0.000 0.759 143 P CB 0.482 32.191 31.700 0.015 0.000 0.772 144 Q N 4.060 123.868 119.800 0.013 0.000 2.197 144 Q HA -0.185 4.155 4.340 0.000 0.000 0.207 144 Q C 1.570 177.576 176.000 0.010 0.000 0.984 144 Q CA 1.570 57.380 55.803 0.012 0.000 0.869 144 Q CB -0.811 27.931 28.738 0.008 0.000 0.906 144 Q HN 0.592 nan 8.270 nan 0.000 0.426 145 I N -0.494 120.080 120.570 0.006 0.000 2.394 145 I HA -0.267 3.903 4.170 0.000 0.000 0.251 145 I C 1.326 177.444 176.117 0.003 0.000 1.136 145 I CA 1.167 62.468 61.300 0.001 0.000 1.425 145 I CB 0.019 38.016 38.000 -0.005 0.000 1.079 145 I HN 0.187 nan 8.210 nan 0.000 0.425 146 K N 0.589 120.995 120.400 0.009 0.000 2.116 146 K HA -0.023 4.297 4.320 0.000 0.000 0.203 146 K C 2.029 178.642 176.600 0.022 0.000 1.052 146 K CA 1.106 57.401 56.287 0.015 0.000 0.952 146 K CB -0.026 32.487 32.500 0.021 0.000 0.729 146 K HN 0.368 nan 8.250 nan 0.000 0.446 147 I N 2.047 122.631 120.570 0.024 0.000 2.208 147 I HA -0.282 3.888 4.170 0.000 0.000 0.245 147 I C 1.646 177.775 176.117 0.020 0.000 1.097 147 I CA 1.318 62.634 61.300 0.026 0.000 1.363 147 I CB -0.360 37.656 38.000 0.027 0.000 1.051 147 I HN 0.106 nan 8.210 nan 0.000 0.413 148 D N 1.101 121.510 120.400 0.015 0.000 2.144 148 D HA -0.112 4.528 4.640 0.000 0.000 0.200 148 D C 2.275 178.584 176.300 0.014 0.000 0.978 148 D CA 1.457 55.464 54.000 0.012 0.000 0.833 148 D CB -0.203 40.602 40.800 0.008 0.000 0.961 148 D HN 0.330 nan 8.370 nan 0.000 0.470 149 A N 0.640 123.468 122.820 0.014 0.000 1.908 149 A HA -0.154 4.166 4.320 0.000 0.000 0.218 149 A C 2.508 180.105 177.584 0.021 0.000 1.181 149 A CA 1.355 53.404 52.037 0.019 0.000 0.627 149 A CB -0.741 18.269 19.000 0.017 0.000 0.818 149 A HN 0.158 nan 8.150 nan 0.000 0.445 150 V N -0.386 119.539 119.914 0.018 0.000 2.379 150 V HA -0.205 3.915 4.120 0.000 0.000 0.245 150 V C 2.591 178.690 176.094 0.009 0.000 1.044 150 V CA 2.072 64.379 62.300 0.012 0.000 1.036 150 V CB -0.767 31.064 31.823 0.013 0.000 0.664 150 V HN 0.507 nan 8.190 nan 0.000 0.453 151 R N 0.069 120.576 120.500 0.012 0.000 2.120 151 R HA -0.094 4.247 4.340 0.000 0.000 0.234 151 R C 2.351 178.656 176.300 0.009 0.000 1.123 151 R CA 1.346 57.452 56.100 0.010 0.000 0.975 151 R CB -0.490 29.817 30.300 0.012 0.000 0.866 151 R HN 0.533 nan 8.270 nan 0.000 0.446 152 A N 0.662 123.488 122.820 0.011 0.000 2.070 152 A HA -0.082 4.238 4.320 0.000 0.000 0.220 152 A C 1.878 179.468 177.584 0.010 0.000 1.159 152 A CA 1.005 53.050 52.037 0.012 0.000 0.656 152 A CB -0.253 18.757 19.000 0.018 0.000 0.800 152 A HN 0.210 nan 8.150 nan 0.000 0.453 153 L N -1.593 119.634 121.223 0.008 0.000 2.591 153 L HA 0.209 4.549 4.340 0.000 0.000 0.228 153 L C 1.636 178.504 176.870 -0.004 0.000 1.133 153 L CA 0.567 55.408 54.840 0.001 0.000 0.880 153 L CB -0.034 42.024 42.059 -0.002 0.000 1.033 153 L HN 0.566 nan 8.230 nan 0.000 0.450 154 G N -0.355 108.444 108.800 -0.001 0.000 2.176 154 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 154 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 154 G C 0.576 175.473 174.900 -0.005 0.000 0.986 154 G CA -0.314 44.785 45.100 -0.003 0.000 0.643 154 G HN 0.480 nan 8.290 nan 0.000 0.522 155 G N 0.050 108.845 108.800 -0.007 0.000 2.441 155 G HA2 0.409 4.369 3.960 0.000 0.000 0.243 155 G HA3 0.409 4.369 3.960 0.000 0.000 0.243 155 G C -0.201 174.697 174.900 -0.003 0.000 1.281 155 G CA 0.556 45.650 45.100 -0.011 0.000 0.854 155 G HN 0.346 nan 8.290 nan 0.000 0.560 156 D N 1.903 122.300 120.400 -0.004 0.000 2.453 156 D HA 0.205 4.846 4.640 0.000 0.000 0.223 156 D C 0.355 176.662 176.300 0.012 0.000 1.183 156 D CA -0.354 53.648 54.000 0.003 0.000 0.933 156 D CB 0.639 41.439 40.800 -0.000 0.000 1.038 156 D HN 0.049 nan 8.370 nan 0.000 0.513 157 V N 4.185 124.111 119.914 0.020 0.000 2.508 157 V HA 0.193 4.313 4.120 0.000 0.000 0.281 157 V C 0.395 176.517 176.094 0.047 0.000 1.041 157 V CA -0.505 61.814 62.300 0.033 0.000 1.016 157 V CB 1.417 33.261 31.823 0.034 0.000 0.984 157 V HN 0.298 nan 8.190 nan 0.000 0.478 158 V N 6.691 126.644 119.914 0.065 0.000 2.378 158 V HA 0.366 4.486 4.120 0.000 0.000 0.288 158 V C -0.315 175.856 176.094 0.129 0.000 1.016 158 V CA -0.692 61.665 62.300 0.095 0.000 0.840 158 V CB 1.611 33.495 31.823 0.103 0.000 0.994 158 V HN 0.529 nan 8.190 nan 0.000 0.431 159 L N 5.912 127.207 121.223 0.121 0.000 2.290 159 L HA 0.542 4.883 4.340 0.000 0.000 0.284 159 L C -0.629 176.346 176.870 0.177 0.000 1.078 159 L CA -0.067 54.843 54.840 0.117 0.000 0.815 159 L CB 0.245 42.343 42.059 0.064 0.000 1.162 159 L HN 0.679 nan 8.230 nan 0.000 0.435 160 Y N 1.942 122.242 120.300 0.001 0.000 2.521 160 Y HA 0.540 5.090 4.550 0.000 0.000 0.328 160 Y C 0.209 176.073 175.900 -0.061 0.000 1.151 160 Y CA 0.036 58.085 58.100 -0.086 0.000 1.054 160 Y CB 1.719 40.040 38.460 -0.232 0.000 1.338 160 Y HN 0.837 nan 8.280 nan 0.000 0.453 161 G N 4.042 112.467 108.800 -0.624 0.000 2.746 161 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 161 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 161 G C -0.348 174.459 174.900 -0.155 0.000 1.350 161 G CA -0.097 44.806 45.100 -0.328 0.000 0.837 161 G HN 0.806 nan 8.290 nan 0.000 0.564 162 K N -0.535 119.809 120.400 -0.093 0.000 2.276 162 K HA 0.210 4.530 4.320 0.000 0.000 0.198 162 K C 1.526 178.137 176.600 0.018 0.000 1.052 162 K CA 1.380 57.643 56.287 -0.040 0.000 0.984 162 K CB 0.356 32.832 32.500 -0.040 0.000 0.836 162 K HN 0.934 nan 8.250 nan 0.000 0.490 163 T N -2.824 111.756 114.554 0.043 0.000 2.926 163 T HA 0.239 4.589 4.350 0.000 0.000 0.289 163 T C 0.587 175.375 174.700 0.148 0.000 1.054 163 T CA -0.905 61.256 62.100 0.103 0.000 1.015 163 T CB 1.153 70.083 68.868 0.103 0.000 1.167 163 T HN 0.044 nan 8.240 nan 0.000 0.526 164 F N 0.919 120.908 119.950 0.065 0.000 2.134 164 F HA -0.040 4.488 4.527 0.000 0.000 0.299 164 F C 1.934 177.792 175.800 0.097 0.000 1.097 164 F CA 1.653 59.704 58.000 0.085 0.000 1.264 164 F CB -0.401 38.647 39.000 0.080 0.000 1.001 164 F HN 0.615 nan 8.300 nan 0.000 0.479 165 D N 0.420 120.880 120.400 0.101 0.000 2.182 165 D HA -0.182 4.458 4.640 0.000 0.000 0.201 165 D C 1.995 178.255 176.300 -0.066 0.000 0.986 165 D CA 1.605 55.599 54.000 -0.011 0.000 0.847 165 D CB -0.147 40.723 40.800 0.116 0.000 0.942 165 D HN 0.578 nan 8.370 nan 0.000 0.467 166 E N 0.573 120.773 120.200 0.000 0.000 2.076 166 E HA -0.040 4.310 4.350 0.000 0.000 0.190 166 E C 2.183 178.848 176.600 0.108 0.000 0.979 166 E CA 0.594 57.032 56.400 0.064 0.000 0.807 166 E CB 0.028 29.776 29.700 0.079 0.000 0.761 166 E HN 0.130 nan 8.360 nan 0.000 0.454 167 A N 1.484 124.332 122.820 0.048 0.000 1.908 167 A HA -0.302 4.018 4.320 0.000 0.000 0.218 167 A C 2.154 179.709 177.584 -0.050 0.000 1.181 167 A CA 1.809 53.892 52.037 0.077 0.000 0.627 167 A CB -0.577 18.440 19.000 0.029 0.000 0.818 167 A HN 0.233 nan 8.150 nan 0.000 0.445 168 Q N -0.889 118.729 119.800 -0.303 0.000 2.050 168 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 168 Q C 2.093 178.008 176.000 -0.142 0.000 0.980 168 Q CA 2.235 57.858 55.803 -0.299 0.000 0.840 168 Q CB -0.336 28.084 28.738 -0.529 0.000 0.898 168 Q HN 0.594 nan 8.270 nan 0.000 0.424 169 T N 0.185 114.680 114.554 -0.099 0.000 2.652 169 T HA -0.227 4.123 4.350 0.000 0.000 0.267 169 T C 1.580 176.253 174.700 -0.045 0.000 1.039 169 T CA 1.480 63.542 62.100 -0.062 0.000 1.153 169 T CB -0.591 68.271 68.868 -0.010 0.000 0.863 169 T HN 0.489 nan 8.240 nan 0.000 0.428 170 H N 0.735 119.736 119.070 -0.115 0.000 2.422 170 H HA -0.053 4.503 4.556 0.000 0.000 0.298 170 H C 2.230 177.456 175.328 -0.170 0.000 1.098 170 H CA 1.367 57.275 56.048 -0.233 0.000 1.315 170 H CB -0.041 29.443 29.762 -0.464 0.000 1.382 170 H HN 0.381 nan 8.280 nan 0.000 0.523 171 A N 0.878 123.607 122.820 -0.153 0.000 1.898 171 A HA -0.003 4.317 4.320 0.000 0.000 0.214 171 A C 2.674 180.216 177.584 -0.069 0.000 1.183 171 A CA 0.483 52.465 52.037 -0.091 0.000 0.622 171 A CB -0.677 18.398 19.000 0.125 0.000 0.824 171 A HN 0.382 nan 8.150 nan 0.000 0.444 172 L N 0.146 121.263 121.223 -0.176 0.000 2.079 172 L HA -0.241 4.099 4.340 0.000 0.000 0.210 172 L C 2.747 179.498 176.870 -0.199 0.000 1.081 172 L CA 1.953 56.596 54.840 -0.327 0.000 0.752 172 L CB -0.430 41.401 42.059 -0.381 0.000 0.896 172 L HN 0.744 nan 8.230 nan 0.000 0.433 173 E N -0.104 119.994 120.200 -0.171 0.000 2.170 173 E HA -0.195 4.155 4.350 0.000 0.000 0.191 173 E C 2.243 178.750 176.600 -0.155 0.000 0.981 173 E CA 0.551 56.867 56.400 -0.140 0.000 0.830 173 E CB -0.338 29.296 29.700 -0.109 0.000 0.775 173 E HN 0.460 nan 8.360 nan 0.000 0.470 174 L N 1.336 122.417 121.223 -0.236 0.000 2.362 174 L HA -0.083 4.257 4.340 0.000 0.000 0.219 174 L C 2.505 179.302 176.870 -0.123 0.000 1.134 174 L CA 0.891 55.589 54.840 -0.238 0.000 0.807 174 L CB -0.069 41.742 42.059 -0.412 0.000 0.927 174 L HN 0.238 nan 8.230 nan 0.000 0.447 175 S N 0.169 115.821 115.700 -0.080 0.000 2.336 175 S HA -0.205 4.265 4.470 0.000 0.000 0.216 175 S C 1.819 176.402 174.600 -0.029 0.000 1.032 175 S CA 1.229 59.422 58.200 -0.013 0.000 0.973 175 S CB -0.174 63.060 63.200 0.057 0.000 0.888 175 S HN 0.692 nan 8.310 nan 0.000 0.455 176 E N 1.216 121.386 120.200 -0.050 0.000 2.110 176 E HA -0.181 4.169 4.350 0.000 0.000 0.193 176 E C 2.184 178.760 176.600 -0.040 0.000 0.988 176 E CA 1.177 57.551 56.400 -0.043 0.000 0.804 176 E CB -0.382 29.286 29.700 -0.052 0.000 0.745 176 E HN 0.582 nan 8.360 nan 0.000 0.458 177 K N 0.844 121.212 120.400 -0.053 0.000 2.002 177 K HA -0.178 4.142 4.320 0.000 0.000 0.209 177 K C 0.977 177.554 176.600 -0.039 0.000 1.048 177 K CA 1.901 58.160 56.287 -0.048 0.000 0.930 177 K CB 0.027 32.490 32.500 -0.062 0.000 0.714 177 K HN 0.006 nan 8.250 nan 0.000 0.438 178 D N -0.703 119.671 120.400 -0.043 0.000 2.339 178 D HA 0.114 4.755 4.640 0.000 0.000 0.217 178 D C 0.283 176.568 176.300 -0.024 0.000 1.050 178 D CA 0.811 54.791 54.000 -0.033 0.000 0.856 178 D CB 0.614 41.390 40.800 -0.040 0.000 0.922 178 D HN 0.528 nan 8.370 nan 0.000 0.518 179 G N 1.225 110.012 108.800 -0.021 0.000 2.295 179 G HA2 -0.282 3.679 3.960 0.000 0.000 0.287 179 G HA3 -0.282 3.679 3.960 0.000 0.000 0.287 179 G C -0.014 174.880 174.900 -0.009 0.000 1.055 179 G CA -0.008 45.084 45.100 -0.014 0.000 0.922 179 G HN 0.321 nan 8.290 nan 0.000 0.503 180 L N -0.605 120.615 121.223 -0.005 0.000 2.309 180 L HA 0.512 4.852 4.340 0.000 0.000 0.282 180 L C 0.703 177.588 176.870 0.024 0.000 1.036 180 L CA -1.306 53.535 54.840 0.000 0.000 0.806 180 L CB 1.514 43.569 42.059 -0.007 0.000 1.220 180 L HN 0.094 nan 8.230 nan 0.000 0.429 181 K N 2.312 122.720 120.400 0.014 0.000 2.447 181 K HA 0.010 4.330 4.320 0.000 0.000 0.281 181 K C -1.050 175.582 176.600 0.055 0.000 1.031 181 K CA 0.272 56.578 56.287 0.031 0.000 1.019 181 K CB 0.129 32.629 32.500 -0.000 0.000 0.918 181 K HN 0.319 nan 8.250 nan 0.000 0.476 182 Y N 5.995 126.281 120.300 -0.023 0.000 2.350 182 Y HA 0.297 4.847 4.550 0.000 0.000 0.340 182 Y C -0.392 175.510 175.900 0.004 0.000 1.006 182 Y CA -0.941 57.151 58.100 -0.014 0.000 1.166 182 Y CB 0.627 39.072 38.460 -0.025 0.000 1.168 182 Y HN 0.428 nan 8.280 nan 0.000 0.502 183 I N 9.398 129.735 120.570 -0.389 0.000 2.291 183 I HA 0.238 4.408 4.170 0.000 0.000 0.292 183 I C -2.411 173.644 176.117 -0.102 0.000 1.064 183 I CA -2.939 58.264 61.300 -0.162 0.000 1.269 183 I CB 0.264 38.190 38.000 -0.123 0.000 1.418 183 I HN 0.471 nan 8.210 nan 0.000 0.485 184 P HA 0.267 nan 4.420 nan 0.000 0.275 184 P C -2.106 175.077 177.300 -0.194 0.000 1.228 184 P CA -1.440 61.655 63.100 -0.009 0.000 0.786 184 P CB 0.235 31.927 31.700 -0.013 0.000 0.927 185 P HA -0.002 nan 4.420 nan 0.000 0.225 185 P C 0.322 177.610 177.300 -0.019 0.000 1.156 185 P CA 1.174 63.903 63.100 -0.618 0.000 0.787 185 P CB -0.139 31.316 31.700 -0.409 0.000 0.802 186 F N -4.802 115.157 119.950 0.014 0.000 2.596 186 F HA 0.359 4.886 4.527 0.000 0.000 0.397 186 F C 0.056 175.937 175.800 0.135 0.000 0.823 186 F CA -0.454 57.603 58.000 0.094 0.000 0.955 186 F CB -0.550 38.512 39.000 0.104 0.000 1.061 186 F HN -0.378 nan 8.300 nan 0.000 0.604 187 D N 2.384 122.732 120.400 -0.086 0.000 2.713 187 D HA 0.287 4.927 4.640 0.000 0.000 0.229 187 D C -1.285 175.161 176.300 0.244 0.000 1.136 187 D CA 0.732 54.862 54.000 0.217 0.000 1.010 187 D CB -0.146 40.724 40.800 0.117 0.000 1.084 187 D HN 0.505 nan 8.370 nan 0.000 0.495 188 D N 0.177 120.659 120.400 0.136 0.000 2.812 188 D HA 0.188 4.829 4.640 0.000 0.000 0.210 188 D C -2.181 174.015 176.300 -0.174 0.000 1.260 188 D CA -1.222 52.726 54.000 -0.086 0.000 0.817 188 D CB 1.625 42.415 40.800 -0.016 0.000 1.694 188 D HN -0.129 nan 8.370 nan 0.000 0.530 189 P HA 0.031 nan 4.420 nan 0.000 0.217 189 P C 1.390 178.593 177.300 -0.163 0.000 1.150 189 P CA 1.177 64.135 63.100 -0.236 0.000 0.832 189 P CB 0.219 31.705 31.700 -0.357 0.000 0.787 190 G N -0.347 108.361 108.800 -0.153 0.000 2.422 190 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 190 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 190 G C 1.608 176.487 174.900 -0.036 0.000 1.146 190 G CA 0.642 45.678 45.100 -0.107 0.000 0.769 190 G HN 0.168 nan 8.290 nan 0.000 0.547 191 V N 1.015 120.933 119.914 0.007 0.000 2.323 191 V HA -0.079 4.041 4.120 0.000 0.000 0.244 191 V C 2.775 178.938 176.094 0.116 0.000 1.041 191 V CA 1.319 63.664 62.300 0.076 0.000 1.025 191 V CB -0.330 31.558 31.823 0.108 0.000 0.656 191 V HN 0.382 nan 8.190 nan 0.000 0.451 192 I N -0.192 120.453 120.570 0.126 0.000 2.208 192 I HA -0.300 3.870 4.170 0.000 0.000 0.245 192 I C 2.502 178.716 176.117 0.161 0.000 1.097 192 I CA 1.732 63.138 61.300 0.176 0.000 1.363 192 I CB -0.405 37.741 38.000 0.244 0.000 1.051 192 I HN 0.277 nan 8.210 nan 0.000 0.413 193 K N 0.705 121.166 120.400 0.101 0.000 2.057 193 K HA -0.091 4.229 4.320 0.000 0.000 0.206 193 K C 2.224 178.852 176.600 0.046 0.000 1.050 193 K CA 1.371 57.692 56.287 0.057 0.000 0.935 193 K CB -0.534 31.919 32.500 -0.078 0.000 0.715 193 K HN 0.434 nan 8.250 nan 0.000 0.439 194 G N 1.505 110.330 108.800 0.042 0.000 2.446 194 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 194 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 194 G C 1.380 176.321 174.900 0.069 0.000 1.168 194 G CA 0.636 45.763 45.100 0.046 0.000 0.771 194 G HN 0.207 nan 8.290 nan 0.000 0.551 195 Q N 0.581 120.453 119.800 0.119 0.000 2.224 195 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 195 Q C 2.670 178.697 176.000 0.046 0.000 0.970 195 Q CA 1.217 57.092 55.803 0.120 0.000 0.865 195 Q CB -1.040 27.786 28.738 0.147 0.000 0.922 195 Q HN 0.456 nan 8.270 nan 0.000 0.445 196 G N 1.644 110.482 108.800 0.063 0.000 2.470 196 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 196 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 196 G C 1.546 176.429 174.900 -0.029 0.000 1.121 196 G CA 1.477 46.612 45.100 0.059 0.000 0.766 196 G HN 0.531 nan 8.290 nan 0.000 0.553 197 T N -0.188 114.342 114.554 -0.040 0.000 2.822 197 T HA -0.087 4.263 4.350 0.000 0.000 0.270 197 T C 2.274 176.905 174.700 -0.115 0.000 1.064 197 T CA 1.045 63.092 62.100 -0.089 0.000 1.131 197 T CB -0.285 68.528 68.868 -0.091 0.000 0.858 197 T HN 0.301 nan 8.240 nan 0.000 0.483 198 I N 1.587 122.111 120.570 -0.076 0.000 2.394 198 I HA 0.001 4.171 4.170 0.000 0.000 0.251 198 I C 2.981 179.044 176.117 -0.090 0.000 1.136 198 I CA 1.155 62.419 61.300 -0.059 0.000 1.425 198 I CB -0.757 37.215 38.000 -0.047 0.000 1.079 198 I HN 0.438 nan 8.210 nan 0.000 0.425 199 G N 0.407 109.127 108.800 -0.133 0.000 2.421 199 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 199 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 199 G C 1.633 176.050 174.900 -0.804 0.000 1.171 199 G CA 1.357 46.374 45.100 -0.139 0.000 0.775 199 G HN 0.282 nan 8.290 nan 0.000 0.543 200 T N 1.187 114.946 114.554 -1.324 0.000 2.653 200 T HA -0.158 4.192 4.350 0.000 0.000 0.268 200 T C 2.156 176.573 174.700 -0.471 0.000 1.035 200 T CA 1.779 63.134 62.100 -1.241 0.000 1.154 200 T CB -0.281 68.213 68.868 -0.623 0.000 0.862 200 T HN 0.511 nan 8.240 nan 0.000 0.441 201 E N 0.520 120.573 120.200 -0.246 0.000 2.051 201 E HA -0.050 4.301 4.350 0.000 0.000 0.192 201 E C 2.305 178.870 176.600 -0.058 0.000 0.991 201 E CA 0.992 57.337 56.400 -0.092 0.000 0.799 201 E CB -0.326 29.368 29.700 -0.010 0.000 0.748 201 E HN 0.467 nan 8.360 nan 0.000 0.449 202 I N 1.555 122.116 120.570 -0.015 0.000 2.208 202 I HA -0.306 3.864 4.170 0.000 0.000 0.245 202 I C 2.420 178.599 176.117 0.103 0.000 1.097 202 I CA 1.304 62.648 61.300 0.074 0.000 1.363 202 I CB -0.362 37.748 38.000 0.184 0.000 1.051 202 I HN 0.129 nan 8.210 nan 0.000 0.413 203 N N 0.797 119.534 118.700 0.061 0.000 2.166 203 N HA -0.205 4.535 4.740 0.000 0.000 0.186 203 N C 2.068 177.572 175.510 -0.011 0.000 1.019 203 N CA 1.096 54.149 53.050 0.005 0.000 0.856 203 N CB -0.052 38.340 38.487 -0.158 0.000 0.993 203 N HN 0.038 nan 8.380 nan 0.000 0.426 204 R N 0.524 121.000 120.500 -0.041 0.000 2.081 204 R HA -0.049 4.291 4.340 0.000 0.000 0.235 204 R C 1.673 177.954 176.300 -0.030 0.000 1.131 204 R CA 1.535 57.615 56.100 -0.034 0.000 0.960 204 R CB -0.268 30.002 30.300 -0.051 0.000 0.856 204 R HN 0.556 nan 8.270 nan 0.000 0.436 205 Q N -0.771 119.009 119.800 -0.034 0.000 2.331 205 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 205 Q C -0.190 175.761 176.000 -0.082 0.000 0.944 205 Q CA 0.400 56.175 55.803 -0.046 0.000 0.892 205 Q CB 0.437 29.151 28.738 -0.040 0.000 0.983 205 Q HN -0.021 nan 8.270 nan 0.000 0.482 206 L N 0.472 121.647 121.223 -0.079 0.000 2.614 206 L HA 0.349 4.689 4.340 0.000 0.000 0.264 206 L C -1.654 175.192 176.870 -0.039 0.000 0.940 206 L CA -0.498 54.263 54.840 -0.131 0.000 0.903 206 L CB 1.481 43.347 42.059 -0.322 0.000 1.306 206 L HN -0.298 nan 8.230 nan 0.000 0.410 207 K N 2.098 122.484 120.400 -0.023 0.000 2.177 207 K HA 0.427 4.747 4.320 0.000 0.000 0.238 207 K C -0.343 176.277 176.600 0.033 0.000 1.015 207 K CA -0.525 55.774 56.287 0.020 0.000 0.922 207 K CB 0.748 33.257 32.500 0.015 0.000 1.127 207 K HN 0.698 nan 8.250 nan 0.000 0.469 208 D N 0.697 121.131 120.400 0.057 0.000 2.746 208 D HA -0.184 4.456 4.640 0.000 0.000 0.241 208 D C -1.114 175.232 176.300 0.077 0.000 1.140 208 D CA 0.382 54.421 54.000 0.065 0.000 0.707 208 D CB -1.309 39.525 40.800 0.056 0.000 1.034 208 D HN 0.402 nan 8.370 nan 0.000 0.423 209 I N 1.272 121.894 120.570 0.086 0.000 2.315 209 I HA 0.160 4.331 4.170 0.000 0.000 0.291 209 I C 1.689 177.841 176.117 0.057 0.000 1.006 209 I CA -0.822 60.516 61.300 0.064 0.000 1.265 209 I CB 1.336 39.348 38.000 0.020 0.000 1.387 209 I HN 0.201 nan 8.210 nan 0.000 0.475 210 H N 5.967 125.040 119.070 0.005 0.000 2.326 210 H HA 0.204 4.760 4.556 0.000 0.000 0.301 210 H C 0.302 175.584 175.328 -0.077 0.000 1.081 210 H CA 1.399 57.448 56.048 0.001 0.000 1.334 210 H CB 0.432 30.230 29.762 0.061 0.000 1.385 210 H HN 0.681 nan 8.280 nan 0.000 0.504 211 A N -0.113 122.648 122.820 -0.099 0.000 2.540 211 A HA 0.536 4.856 4.320 0.000 0.000 0.297 211 A C -1.607 175.779 177.584 -0.329 0.000 1.056 211 A CA -0.608 51.222 52.037 -0.345 0.000 0.700 211 A CB 1.414 20.171 19.000 -0.405 0.000 1.280 211 A HN 0.091 nan 8.150 nan 0.000 0.398 212 V N 2.206 121.797 119.914 -0.538 0.000 2.417 212 V HA 0.550 4.670 4.120 0.000 0.000 0.291 212 V C -1.030 174.740 176.094 -0.541 0.000 1.024 212 V CA -0.231 61.801 62.300 -0.446 0.000 0.861 212 V CB 0.874 32.353 31.823 -0.574 0.000 0.985 212 V HN 0.673 nan 8.190 nan 0.000 0.436 213 F N 5.236 125.037 119.950 -0.248 0.000 2.420 213 F HA 0.689 5.216 4.527 0.000 0.000 0.342 213 F C 0.198 175.908 175.800 -0.150 0.000 1.113 213 F CA -0.612 57.274 58.000 -0.189 0.000 1.059 213 F CB 1.378 40.287 39.000 -0.152 0.000 1.128 213 F HN 0.222 nan 8.300 nan 0.000 0.475 214 I N 4.881 125.450 120.570 -0.003 0.000 2.569 214 I HA 0.323 4.493 4.170 0.000 0.000 0.290 214 I C -2.563 173.535 176.117 -0.031 0.000 1.088 214 I CA -2.297 58.969 61.300 -0.057 0.000 1.047 214 I CB 2.681 40.605 38.000 -0.127 0.000 1.237 214 I HN 0.278 nan 8.210 nan 0.000 0.421 215 P HA 0.156 nan 4.420 nan 0.000 0.275 215 P C -0.825 176.457 177.300 -0.030 0.000 1.227 215 P CA -0.183 62.913 63.100 -0.006 0.000 0.781 215 P CB 1.620 33.333 31.700 0.021 0.000 0.906 216 V N 3.160 123.059 119.914 -0.025 0.000 2.376 216 V HA 0.443 4.563 4.120 0.000 0.000 0.287 216 V C 1.074 177.131 176.094 -0.061 0.000 1.015 216 V CA -0.012 62.260 62.300 -0.047 0.000 0.834 216 V CB 1.084 32.879 31.823 -0.046 0.000 1.001 216 V HN 0.823 nan 8.190 nan 0.000 0.428 217 G N 3.398 112.142 108.800 -0.093 0.000 2.606 217 G HA2 0.298 4.259 3.960 0.000 0.000 0.213 217 G HA3 0.298 4.259 3.960 0.000 0.000 0.213 217 G C 1.313 176.001 174.900 -0.353 0.000 2.020 217 G CA 0.670 45.674 45.100 -0.159 0.000 0.814 217 G HN 0.810 nan 8.290 nan 0.000 0.685 218 G N -0.685 107.666 108.800 -0.748 0.000 2.511 218 G HA2 0.345 4.305 3.960 0.000 0.000 0.217 218 G HA3 0.345 4.305 3.960 0.000 0.000 0.217 218 G C 1.206 175.688 174.900 -0.696 0.000 1.133 218 G CA 1.122 45.268 45.100 -1.590 0.000 0.792 218 G HN 1.873 nan 8.290 nan 0.000 0.539 219 G N -1.411 107.202 108.800 -0.311 0.000 2.168 219 G HA2 -0.064 3.896 3.960 0.000 0.000 0.197 219 G HA3 -0.064 3.896 3.960 0.000 0.000 0.197 219 G C 1.235 176.170 174.900 0.058 0.000 0.997 219 G CA 0.656 45.717 45.100 -0.064 0.000 0.658 219 G HN 0.923 nan 8.290 nan 0.000 0.513 220 G N 0.610 109.495 108.800 0.141 0.000 2.421 220 G HA2 0.083 4.043 3.960 0.000 0.000 0.216 220 G HA3 0.083 4.043 3.960 0.000 0.000 0.216 220 G C 1.755 176.736 174.900 0.136 0.000 1.171 220 G CA 1.717 46.954 45.100 0.228 0.000 0.775 220 G HN 0.975 nan 8.290 nan 0.000 0.543 221 L N 0.778 122.039 121.223 0.062 0.000 1.976 221 L HA 0.074 4.414 4.340 0.000 0.000 0.209 221 L C 2.597 179.410 176.870 -0.095 0.000 1.071 221 L CA 1.687 56.446 54.840 -0.134 0.000 0.746 221 L CB -0.620 41.146 42.059 -0.487 0.000 0.890 221 L HN 0.281 nan 8.230 nan 0.000 0.432 222 I N -0.780 119.742 120.570 -0.079 0.000 2.286 222 I HA -0.290 3.880 4.170 0.000 0.000 0.248 222 I C 2.363 178.465 176.117 -0.026 0.000 1.115 222 I CA 1.409 62.668 61.300 -0.068 0.000 1.392 222 I CB -0.207 37.749 38.000 -0.073 0.000 1.065 222 I HN 0.388 nan 8.210 nan 0.000 0.418 223 A N 0.488 123.313 122.820 0.008 0.000 1.902 223 A HA -0.138 4.182 4.320 0.000 0.000 0.217 223 A C 2.336 179.944 177.584 0.041 0.000 1.181 223 A CA 1.779 53.830 52.037 0.022 0.000 0.623 223 A CB -1.543 17.497 19.000 0.067 0.000 0.818 223 A HN 0.525 nan 8.150 nan 0.000 0.443 224 G N -0.722 108.123 108.800 0.074 0.000 2.404 224 G HA2 -0.069 3.892 3.960 0.000 0.000 0.215 224 G HA3 -0.069 3.892 3.960 0.000 0.000 0.215 224 G C 1.504 176.475 174.900 0.118 0.000 1.174 224 G CA 1.215 46.383 45.100 0.112 0.000 0.780 224 G HN 0.316 nan 8.290 nan 0.000 0.537 225 V N 1.570 121.531 119.914 0.078 0.000 2.358 225 V HA -0.079 4.041 4.120 0.000 0.000 0.246 225 V C 3.317 179.539 176.094 0.214 0.000 1.047 225 V CA 1.899 64.281 62.300 0.137 0.000 1.035 225 V CB -0.795 31.049 31.823 0.035 0.000 0.658 225 V HN 0.464 nan 8.190 nan 0.000 0.452 226 A N -0.153 122.722 122.820 0.091 0.000 1.902 226 A HA -0.239 4.081 4.320 0.000 0.000 0.217 226 A C 2.407 180.046 177.584 0.092 0.000 1.181 226 A CA 2.556 54.634 52.037 0.068 0.000 0.623 226 A CB -1.042 17.947 19.000 -0.019 0.000 0.818 226 A HN 0.489 nan 8.150 nan 0.000 0.443 227 T N -0.902 113.692 114.554 0.067 0.000 2.684 227 T HA -0.159 4.191 4.350 0.000 0.000 0.267 227 T C 1.606 176.356 174.700 0.084 0.000 1.036 227 T CA 1.690 63.809 62.100 0.031 0.000 1.148 227 T CB -0.398 68.467 68.868 -0.004 0.000 0.863 227 T HN 0.501 nan 8.240 nan 0.000 0.436 228 F N 0.579 120.549 119.950 0.033 0.000 2.084 228 F HA -0.002 4.525 4.527 0.000 0.000 0.296 228 F C 1.866 177.637 175.800 -0.049 0.000 1.111 228 F CA 1.201 59.192 58.000 -0.014 0.000 1.224 228 F CB -0.383 38.601 39.000 -0.027 0.000 0.991 228 F HN 0.073 nan 8.300 nan 0.000 0.471 229 F N 0.881 120.933 119.950 0.169 0.000 2.186 229 F HA -0.145 4.382 4.527 0.000 0.000 0.299 229 F C 2.184 177.937 175.800 -0.079 0.000 1.090 229 F CA 1.261 59.298 58.000 0.061 0.000 1.307 229 F CB -0.354 38.691 39.000 0.075 0.000 1.019 229 F HN -0.190 nan 8.300 nan 0.000 0.489 230 K N 0.163 120.614 120.400 0.085 0.000 2.439 230 K HA -0.064 4.256 4.320 0.000 0.000 0.197 230 K C 1.708 178.272 176.600 -0.060 0.000 1.041 230 K CA 0.828 57.120 56.287 0.007 0.000 0.970 230 K CB -0.234 32.259 32.500 -0.011 0.000 0.773 230 K HN 0.461 nan 8.250 nan 0.000 0.479 231 Q N -0.767 118.953 119.800 -0.133 0.000 2.349 231 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 231 Q C 1.552 177.414 176.000 -0.230 0.000 0.920 231 Q CA 0.465 56.170 55.803 -0.164 0.000 0.901 231 Q CB 0.253 28.889 28.738 -0.169 0.000 1.021 231 Q HN 0.083 nan 8.270 nan 0.000 0.519 232 I N -0.185 120.153 120.570 -0.386 0.000 2.731 232 I HA 0.045 4.215 4.170 0.000 0.000 0.260 232 I C 0.574 176.560 176.117 -0.217 0.000 1.138 232 I CA 0.475 61.537 61.300 -0.397 0.000 1.461 232 I CB 0.631 38.191 38.000 -0.733 0.000 1.128 232 I HN -0.050 nan 8.210 nan 0.000 0.438 233 A N 0.139 122.873 122.820 -0.143 0.000 3.216 233 A HA 0.542 4.862 4.320 0.000 0.000 0.321 233 A C -1.942 175.676 177.584 0.058 0.000 1.042 233 A CA -0.794 51.243 52.037 0.000 0.000 0.838 233 A CB -0.179 18.876 19.000 0.092 0.000 1.136 233 A HN -0.004 nan 8.150 nan 0.000 0.483 234 P HA -0.135 nan 4.420 nan 0.000 0.219 234 P C 0.930 178.223 177.300 -0.011 0.000 1.146 234 P CA 1.203 64.299 63.100 -0.006 0.000 0.808 234 P CB 0.235 31.920 31.700 -0.026 0.000 0.779 235 N N -1.703 116.994 118.700 -0.006 0.000 2.467 235 N HA -0.009 4.731 4.740 0.000 0.000 0.184 235 N C 0.261 175.736 175.510 -0.058 0.000 1.106 235 N CA 0.693 53.726 53.050 -0.027 0.000 0.892 235 N CB -0.617 37.864 38.487 -0.010 0.000 0.969 235 N HN 0.124 nan 8.380 nan 0.000 0.454 236 T N 1.912 116.450 114.554 -0.027 0.000 2.851 236 T HA 0.135 4.485 4.350 0.000 0.000 0.298 236 T C 0.465 175.046 174.700 -0.198 0.000 0.977 236 T CA -0.137 61.906 62.100 -0.096 0.000 1.126 236 T CB 0.942 69.814 68.868 0.008 0.000 0.916 236 T HN -0.020 nan 8.240 nan 0.000 0.529 237 K N 3.221 123.423 120.400 -0.329 0.000 2.322 237 K HA 0.280 4.600 4.320 0.000 0.000 0.283 237 K C -0.232 176.102 176.600 -0.443 0.000 1.042 237 K CA -0.426 55.637 56.287 -0.373 0.000 0.958 237 K CB 0.549 32.773 32.500 -0.459 0.000 0.984 237 K HN 0.389 nan 8.250 nan 0.000 0.473 238 I N 5.506 125.857 120.570 -0.365 0.000 2.354 238 I HA 0.313 4.483 4.170 0.000 0.000 0.286 238 I C -0.121 175.767 176.117 -0.382 0.000 1.007 238 I CA -0.476 60.595 61.300 -0.382 0.000 1.167 238 I CB 0.623 38.476 38.000 -0.245 0.000 1.320 238 I HN 0.497 nan 8.210 nan 0.000 0.458 239 I N 5.007 125.261 120.570 -0.526 0.000 2.418 239 I HA 0.445 4.615 4.170 0.000 0.000 0.287 239 I C 0.783 176.736 176.117 -0.274 0.000 1.008 239 I CA -0.542 60.486 61.300 -0.452 0.000 1.104 239 I CB 2.175 39.728 38.000 -0.744 0.000 1.264 239 I HN 0.580 nan 8.210 nan 0.000 0.438 240 G N 5.162 113.878 108.800 -0.140 0.000 2.503 240 G HA2 0.548 4.508 3.960 0.000 0.000 0.257 240 G HA3 0.548 4.508 3.960 0.000 0.000 0.257 240 G C -0.636 174.263 174.900 -0.002 0.000 1.214 240 G CA -0.211 44.849 45.100 -0.067 0.000 0.839 240 G HN 0.363 nan 8.290 nan 0.000 0.559 241 V N 1.371 121.296 119.914 0.019 0.000 2.709 241 V HA 0.574 4.694 4.120 0.000 0.000 0.308 241 V C -0.303 175.790 176.094 -0.001 0.000 1.062 241 V CA -0.729 61.594 62.300 0.038 0.000 0.901 241 V CB 1.770 33.648 31.823 0.091 0.000 1.003 241 V HN 0.875 nan 8.190 nan 0.000 0.425 242 E N 3.869 124.048 120.200 -0.034 0.000 2.383 242 E HA 0.493 4.843 4.350 0.000 0.000 0.275 242 E C -2.915 173.643 176.600 -0.071 0.000 0.918 242 E CA -2.061 54.313 56.400 -0.042 0.000 0.764 242 E CB 3.371 33.041 29.700 -0.051 0.000 1.252 242 E HN 0.418 nan 8.360 nan 0.000 0.449 243 P HA 0.053 nan 4.420 nan 0.000 0.275 243 P C -0.163 177.133 177.300 -0.008 0.000 1.228 243 P CA 0.066 63.174 63.100 0.013 0.000 0.786 243 P CB 0.397 32.151 31.700 0.091 0.000 0.927 244 Y N 1.462 121.766 120.300 0.007 0.000 2.139 244 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 244 Y C 2.564 178.460 175.900 -0.006 0.000 1.179 244 Y CA 2.389 60.483 58.100 -0.009 0.000 1.161 244 Y CB -1.138 37.309 38.460 -0.020 0.000 0.970 244 Y HN 0.484 nan 8.280 nan 0.000 0.511 245 G N -1.485 107.414 108.800 0.166 0.000 3.026 245 G HA2 0.271 4.231 3.960 0.000 0.000 0.208 245 G HA3 0.271 4.231 3.960 0.000 0.000 0.208 245 G C 0.643 175.581 174.900 0.064 0.000 1.169 245 G CA 0.486 45.645 45.100 0.097 0.000 0.788 245 G HN 0.366 nan 8.290 nan 0.000 0.533 246 A N -0.296 122.555 122.820 0.051 0.000 2.897 246 A HA 0.686 5.006 4.320 0.000 0.000 0.230 246 A C 0.755 178.341 177.584 0.003 0.000 0.896 246 A CA 0.365 52.417 52.037 0.026 0.000 1.114 246 A CB 0.118 19.135 19.000 0.028 0.000 1.230 246 A HN 0.586 nan 8.150 nan 0.000 0.481 247 A N 0.821 123.640 122.820 -0.001 0.000 3.117 247 A HA 0.462 4.782 4.320 0.000 0.000 0.255 247 A C 1.545 179.117 177.584 -0.020 0.000 1.583 247 A CA 0.513 52.536 52.037 -0.023 0.000 1.234 247 A CB -0.969 18.009 19.000 -0.038 0.000 1.076 247 A HN 0.985 nan 8.150 nan 0.000 0.653 248 S N 0.321 116.008 115.700 -0.022 0.000 2.356 248 S HA -0.253 4.217 4.470 0.000 0.000 0.223 248 S C 1.855 176.441 174.600 -0.024 0.000 1.032 248 S CA 1.629 59.812 58.200 -0.030 0.000 1.005 248 S CB -0.503 62.675 63.200 -0.036 0.000 0.867 248 S HN 0.602 nan 8.310 nan 0.000 0.449 249 M N 2.621 122.216 119.600 -0.007 0.000 2.117 249 M HA -0.036 4.444 4.480 0.000 0.000 0.262 249 M C 2.051 178.391 176.300 0.068 0.000 1.065 249 M CA 1.775 57.103 55.300 0.047 0.000 1.114 249 M CB -1.395 31.228 32.600 0.038 0.000 1.361 249 M HN 0.336 nan 8.290 nan 0.000 0.408 250 T N 0.721 115.290 114.554 0.025 0.000 2.746 250 T HA -0.125 4.226 4.350 0.000 0.000 0.267 250 T C 1.629 176.357 174.700 0.047 0.000 1.039 250 T CA 1.630 63.746 62.100 0.026 0.000 1.142 250 T CB -0.447 68.408 68.868 -0.021 0.000 0.866 250 T HN 0.359 nan 8.240 nan 0.000 0.444 251 L N 1.062 122.295 121.223 0.017 0.000 2.044 251 L HA 0.052 4.392 4.340 0.000 0.000 0.205 251 L C 2.516 179.401 176.870 0.024 0.000 1.075 251 L CA 1.571 56.421 54.840 0.016 0.000 0.747 251 L CB -0.903 41.143 42.059 -0.021 0.000 0.903 251 L HN 0.088 nan 8.230 nan 0.000 0.435 252 S N -0.248 115.437 115.700 -0.025 0.000 2.359 252 S HA -0.187 4.283 4.470 0.000 0.000 0.224 252 S C 1.956 176.648 174.600 0.154 0.000 1.035 252 S CA 1.796 59.930 58.200 -0.110 0.000 1.018 252 S CB -0.548 62.479 63.200 -0.289 0.000 0.876 252 S HN 0.442 nan 8.310 nan 0.000 0.448 253 L N 0.327 121.737 121.223 0.311 0.000 2.083 253 L HA -0.169 4.171 4.340 0.000 0.000 0.209 253 L C 2.494 179.471 176.870 0.177 0.000 1.083 253 L CA 1.590 56.604 54.840 0.290 0.000 0.752 253 L CB -0.572 41.585 42.059 0.164 0.000 0.899 253 L HN 0.377 nan 8.230 nan 0.000 0.433 254 H N 0.138 119.241 119.070 0.054 0.000 2.321 254 H HA -0.139 4.417 4.556 0.000 0.000 0.300 254 H C 2.148 177.487 175.328 0.019 0.000 1.087 254 H CA 1.580 57.645 56.048 0.027 0.000 1.319 254 H CB 0.269 30.037 29.762 0.010 0.000 1.379 254 H HN 0.162 nan 8.280 nan 0.000 0.501 255 E N -0.592 119.606 120.200 -0.004 0.000 2.285 255 E HA 0.024 4.374 4.350 0.000 0.000 0.194 255 E C 1.506 178.108 176.600 0.004 0.000 0.997 255 E CA 0.831 57.166 56.400 -0.108 0.000 0.845 255 E CB -0.015 29.460 29.700 -0.376 0.000 0.782 255 E HN 0.730 nan 8.360 nan 0.000 0.491 256 G N 1.786 110.637 108.800 0.085 0.000 2.157 256 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 256 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 256 G C 0.077 175.218 174.900 0.401 0.000 0.979 256 G CA 0.859 46.105 45.100 0.242 0.000 0.650 256 G HN 0.590 nan 8.290 nan 0.000 0.529 257 H N -3.204 115.956 119.070 0.149 0.000 3.014 257 H HA 0.745 5.301 4.556 0.000 0.000 0.337 257 H C -0.121 174.943 175.328 -0.440 0.000 1.320 257 H CA -1.293 54.713 56.048 -0.069 0.000 1.128 257 H CB 0.531 30.279 29.762 -0.025 0.000 1.862 257 H HN 0.190 nan 8.280 nan 0.000 0.536 258 R N 1.112 121.255 120.500 -0.595 0.000 2.484 258 R HA 0.367 4.707 4.340 0.000 0.000 0.293 258 R C -0.815 175.325 176.300 -0.267 0.000 1.023 258 R CA -0.185 55.565 56.100 -0.584 0.000 1.037 258 R CB 0.495 30.543 30.300 -0.420 0.000 0.951 258 R HN 0.366 nan 8.270 nan 0.000 0.418 259 V N 4.047 123.804 119.914 -0.262 0.000 2.417 259 V HA 0.203 4.323 4.120 0.000 0.000 0.291 259 V C 0.025 176.071 176.094 -0.079 0.000 1.024 259 V CA -0.791 61.424 62.300 -0.141 0.000 0.861 259 V CB 1.618 33.350 31.823 -0.152 0.000 0.985 259 V HN 0.614 nan 8.190 nan 0.000 0.436 260 K N 5.291 125.671 120.400 -0.032 0.000 2.262 260 K HA 0.482 4.802 4.320 0.000 0.000 0.282 260 K C -0.597 176.002 176.600 -0.001 0.000 1.066 260 K CA -0.485 55.796 56.287 -0.009 0.000 0.901 260 K CB 0.545 33.050 32.500 0.009 0.000 1.089 260 K HN 0.615 nan 8.250 nan 0.000 0.476 261 L N 3.894 125.117 121.223 0.000 0.000 2.416 261 L HA -0.001 4.339 4.340 0.000 0.000 0.272 261 L C 1.589 178.469 176.870 0.018 0.000 1.161 261 L CA -0.134 54.710 54.840 0.007 0.000 0.845 261 L CB 1.266 43.330 42.059 0.007 0.000 1.119 261 L HN 0.887 nan 8.230 nan 0.000 0.464 262 S N 1.408 117.119 115.700 0.018 0.000 2.425 262 S HA -0.034 4.436 4.470 0.000 0.000 0.225 262 S C 0.661 175.276 174.600 0.025 0.000 1.024 262 S CA 0.091 58.305 58.200 0.022 0.000 0.951 262 S CB -0.057 63.155 63.200 0.020 0.000 0.796 262 S HN 0.695 nan 8.310 nan 0.000 0.498 263 N N 0.541 119.255 118.700 0.023 0.000 2.448 263 N HA 0.480 5.220 4.740 0.000 0.000 0.279 263 N C -1.902 173.625 175.510 0.028 0.000 1.025 263 N CA -0.482 52.583 53.050 0.026 0.000 0.898 263 N CB 2.104 40.605 38.487 0.022 0.000 1.303 263 N HN 0.053 nan 8.380 nan 0.000 0.495 264 V N 2.443 122.376 119.914 0.032 0.000 2.378 264 V HA 0.274 4.394 4.120 0.000 0.000 0.288 264 V C -0.010 176.109 176.094 0.041 0.000 1.016 264 V CA -0.991 61.329 62.300 0.033 0.000 0.840 264 V CB 1.248 33.089 31.823 0.029 0.000 0.994 264 V HN 0.623 nan 8.190 nan 0.000 0.431 265 D N 3.608 124.039 120.400 0.051 0.000 2.488 265 D HA 0.039 4.679 4.640 0.000 0.000 0.238 265 D C 1.144 177.492 176.300 0.080 0.000 1.138 265 D CA 0.577 54.619 54.000 0.070 0.000 0.873 265 D CB 1.591 42.442 40.800 0.085 0.000 1.183 265 D HN 0.769 nan 8.370 nan 0.000 0.458 266 T N 0.932 115.541 114.554 0.092 0.000 3.129 266 T HA 0.035 4.385 4.350 0.000 0.000 0.267 266 T C 1.639 176.398 174.700 0.099 0.000 1.018 266 T CA -0.552 61.590 62.100 0.070 0.000 0.903 266 T CB -0.475 68.417 68.868 0.041 0.000 1.067 266 T HN 0.314 nan 8.240 nan 0.000 0.549 267 F N 3.286 123.240 119.950 0.007 0.000 2.091 267 F HA 0.209 4.736 4.527 0.000 0.000 0.299 267 F C 1.535 177.339 175.800 0.008 0.000 1.103 267 F CA 0.958 58.962 58.000 0.007 0.000 1.228 267 F CB -0.564 38.443 39.000 0.011 0.000 0.984 267 F HN 0.304 nan 8.300 nan 0.000 0.477 268 A N 1.258 124.076 122.820 -0.002 0.000 2.923 268 A HA 0.168 4.488 4.320 0.000 0.000 0.306 268 A C 1.139 178.691 177.584 -0.053 0.000 1.542 268 A CA 0.053 52.036 52.037 -0.090 0.000 1.225 268 A CB -0.987 18.025 19.000 0.020 0.000 1.147 268 A HN 0.576 nan 8.150 nan 0.000 0.542 269 D N 2.454 122.801 120.400 -0.090 0.000 2.133 269 D HA -0.214 4.426 4.640 0.000 0.000 0.195 269 D C 1.655 177.921 176.300 -0.056 0.000 0.997 269 D CA 1.701 55.663 54.000 -0.065 0.000 0.840 269 D CB -0.661 40.094 40.800 -0.076 0.000 0.947 269 D HN 0.468 nan 8.370 nan 0.000 0.452 270 G N 1.022 109.798 108.800 -0.041 0.000 2.442 270 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 270 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 270 G C 1.726 176.624 174.900 -0.003 0.000 1.141 270 G CA 1.679 46.771 45.100 -0.013 0.000 0.763 270 G HN 0.457 nan 8.290 nan 0.000 0.554 271 V N -2.531 117.381 119.914 -0.003 0.000 3.342 271 V HA 0.718 4.838 4.120 0.000 0.000 0.322 271 V C 1.217 177.298 176.094 -0.022 0.000 1.370 271 V CA 0.017 62.310 62.300 -0.011 0.000 1.170 271 V CB -0.028 31.797 31.823 0.004 0.000 1.101 271 V HN 0.348 nan 8.190 nan 0.000 0.442 272 A N 0.941 123.747 122.820 -0.023 0.000 3.063 272 A HA 0.635 4.956 4.320 0.000 0.000 0.263 272 A C 0.084 177.655 177.584 -0.022 0.000 1.736 272 A CA -0.059 51.969 52.037 -0.015 0.000 1.408 272 A CB -0.704 18.289 19.000 -0.011 0.000 1.108 272 A HN 0.446 nan 8.150 nan 0.000 0.621 273 V N 1.056 120.953 119.914 -0.028 0.000 2.417 273 V HA 0.426 4.546 4.120 0.000 0.000 0.291 273 V C 1.237 177.329 176.094 -0.003 0.000 1.024 273 V CA 0.198 62.486 62.300 -0.020 0.000 0.861 273 V CB 1.187 32.953 31.823 -0.096 0.000 0.985 273 V HN 0.741 nan 8.190 nan 0.000 0.436 274 A N 4.740 127.579 122.820 0.032 0.000 1.930 274 A HA 0.227 4.547 4.320 0.000 0.000 0.215 274 A C 0.587 178.183 177.584 0.021 0.000 1.176 274 A CA 1.010 53.065 52.037 0.030 0.000 0.632 274 A CB 0.034 19.063 19.000 0.048 0.000 0.819 274 A HN 0.613 nan 8.150 nan 0.000 0.445 275 L N 0.672 121.923 121.223 0.047 0.000 2.404 275 L HA 0.518 4.859 4.340 0.000 0.000 0.272 275 L C -0.136 176.776 176.870 0.069 0.000 0.980 275 L CA -0.957 53.908 54.840 0.041 0.000 0.836 275 L CB 1.507 43.604 42.059 0.064 0.000 1.238 275 L HN 0.280 nan 8.230 nan 0.000 0.408 276 V N 2.332 122.247 119.914 0.002 0.000 3.319 276 V HA 0.793 4.913 4.120 0.000 0.000 0.303 276 V C 0.854 177.058 176.094 0.183 0.000 1.094 276 V CA 0.172 62.474 62.300 0.005 0.000 1.106 276 V CB 0.350 32.168 31.823 -0.008 0.000 1.099 276 V HN 0.890 nan 8.190 nan 0.000 0.476 277 G N 0.685 109.690 108.800 0.343 0.000 2.572 277 G HA2 0.346 4.306 3.960 0.000 0.000 0.261 277 G HA3 0.346 4.306 3.960 0.000 0.000 0.261 277 G C 0.292 175.359 174.900 0.279 0.000 1.197 277 G CA -0.035 45.342 45.100 0.461 0.000 0.870 277 G HN 0.923 nan 8.290 nan 0.000 0.548 278 E N 0.004 120.309 120.200 0.174 0.000 2.015 278 E HA -0.151 4.199 4.350 0.000 0.000 0.191 278 E C 1.856 178.519 176.600 0.105 0.000 0.991 278 E CA 1.302 57.742 56.400 0.067 0.000 0.802 278 E CB -0.165 29.445 29.700 -0.150 0.000 0.759 278 E HN 0.643 nan 8.360 nan 0.000 0.447 279 Y N 1.008 121.418 120.300 0.184 0.000 2.165 279 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 279 Y C 2.960 178.945 175.900 0.142 0.000 1.155 279 Y CA 1.706 59.900 58.100 0.157 0.000 1.164 279 Y CB -0.892 37.669 38.460 0.168 0.000 0.978 279 Y HN 0.200 nan 8.280 nan 0.000 0.513 280 T N -2.983 111.780 114.554 0.349 0.000 2.896 280 T HA -0.181 4.169 4.350 0.000 0.000 0.263 280 T C 1.803 176.615 174.700 0.186 0.000 1.050 280 T CA 0.797 63.041 62.100 0.240 0.000 1.140 280 T CB -0.982 68.037 68.868 0.252 0.000 0.877 280 T HN 0.243 nan 8.240 nan 0.000 0.457 281 F N 3.054 123.052 119.950 0.080 0.000 2.095 281 F HA 0.126 4.653 4.527 0.000 0.000 0.298 281 F C 2.621 178.439 175.800 0.029 0.000 1.104 281 F CA 0.837 58.861 58.000 0.039 0.000 1.232 281 F CB -0.995 38.027 39.000 0.036 0.000 0.987 281 F HN 0.268 nan 8.300 nan 0.000 0.475 282 A N 0.680 123.485 122.820 -0.025 0.000 1.883 282 A HA -0.208 4.112 4.320 0.000 0.000 0.217 282 A C 2.314 179.802 177.584 -0.160 0.000 1.186 282 A CA 1.824 53.781 52.037 -0.133 0.000 0.624 282 A CB -0.675 18.335 19.000 0.016 0.000 0.822 282 A HN 0.320 nan 8.150 nan 0.000 0.444 283 K N -0.386 119.967 120.400 -0.079 0.000 2.057 283 K HA -0.138 4.182 4.320 0.000 0.000 0.207 283 K C 2.157 178.678 176.600 -0.131 0.000 1.049 283 K CA 1.448 57.672 56.287 -0.104 0.000 0.931 283 K CB -1.030 31.424 32.500 -0.078 0.000 0.714 283 K HN 0.597 nan 8.250 nan 0.000 0.440 284 C N 1.291 120.508 119.300 -0.139 0.000 2.429 284 C HA -0.093 4.367 4.460 0.000 0.000 0.277 284 C C 2.814 177.672 174.990 -0.219 0.000 1.262 284 C CA 0.621 59.548 59.018 -0.153 0.000 1.733 284 C CB -0.726 26.950 27.740 -0.107 0.000 2.010 284 C HN 0.525 nan 8.230 nan 0.000 0.483 285 Q N 0.505 120.084 119.800 -0.368 0.000 2.061 285 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 285 Q C 2.041 177.924 176.000 -0.196 0.000 0.984 285 Q CA 1.746 57.345 55.803 -0.340 0.000 0.846 285 Q CB -0.255 28.199 28.738 -0.473 0.000 0.902 285 Q HN 0.722 nan 8.270 nan 0.000 0.421 286 E N -0.146 119.950 120.200 -0.173 0.000 2.150 286 E HA -0.118 4.232 4.350 0.000 0.000 0.193 286 E C 1.693 178.232 176.600 -0.100 0.000 0.985 286 E CA 0.862 57.191 56.400 -0.118 0.000 0.814 286 E CB 0.226 29.861 29.700 -0.108 0.000 0.752 286 E HN 0.302 nan 8.360 nan 0.000 0.466 287 L N -0.142 121.017 121.223 -0.106 0.000 2.663 287 L HA 0.276 4.617 4.340 0.000 0.000 0.218 287 L C 1.092 177.909 176.870 -0.088 0.000 1.043 287 L CA -0.301 54.486 54.840 -0.088 0.000 0.876 287 L CB 0.133 42.143 42.059 -0.082 0.000 1.263 287 L HN 0.075 nan 8.230 nan 0.000 0.486 288 I N -2.138 118.372 120.570 -0.099 0.000 2.764 288 I HA 0.178 4.348 4.170 0.000 0.000 0.294 288 I C 0.154 176.208 176.117 -0.105 0.000 1.045 288 I CA -0.105 61.130 61.300 -0.109 0.000 1.340 288 I CB 1.017 38.950 38.000 -0.112 0.000 1.436 288 I HN 0.010 nan 8.210 nan 0.000 0.567 289 D N 2.333 122.656 120.400 -0.128 0.000 2.289 289 D HA 0.338 4.978 4.640 0.000 0.000 0.207 289 D C 0.659 176.913 176.300 -0.078 0.000 0.966 289 D CA 1.242 55.175 54.000 -0.111 0.000 0.868 289 D CB 0.505 41.212 40.800 -0.155 0.000 0.943 289 D HN 0.953 nan 8.370 nan 0.000 0.514 290 G N -0.849 107.901 108.800 -0.083 0.000 2.352 290 G HA2 0.309 4.269 3.960 0.000 0.000 0.283 290 G HA3 0.309 4.269 3.960 0.000 0.000 0.283 290 G C -1.733 173.143 174.900 -0.040 0.000 1.308 290 G CA -0.912 44.166 45.100 -0.037 0.000 0.892 290 G HN -0.135 nan 8.290 nan 0.000 0.504 291 M N -0.066 119.535 119.600 0.002 0.000 2.518 291 M HA 0.724 5.204 4.480 0.000 0.000 0.300 291 M C -0.731 175.592 176.300 0.037 0.000 1.175 291 M CA -0.900 54.402 55.300 0.003 0.000 0.890 291 M CB 1.595 34.192 32.600 -0.006 0.000 1.710 291 M HN 0.512 nan 8.290 nan 0.000 0.453 292 V N 3.078 123.019 119.914 0.045 0.000 2.823 292 V HA 0.636 4.756 4.120 0.000 0.000 0.312 292 V C -0.663 175.390 176.094 -0.069 0.000 1.072 292 V CA -0.700 61.632 62.300 0.054 0.000 0.937 292 V CB 2.885 34.836 31.823 0.212 0.000 1.013 292 V HN 0.717 nan 8.190 nan 0.000 0.430 293 L N 4.695 125.795 121.223 -0.203 0.000 2.342 293 L HA 0.860 5.200 4.340 0.000 0.000 0.271 293 L C -0.682 175.935 176.870 -0.422 0.000 1.008 293 L CA -0.903 53.661 54.840 -0.460 0.000 0.818 293 L CB 2.045 43.546 42.059 -0.929 0.000 1.296 293 L HN 0.565 nan 8.230 nan 0.000 0.427 294 V N -0.874 118.845 119.914 -0.325 0.000 3.007 294 V HA 0.951 5.071 4.120 0.000 0.000 0.311 294 V C -0.325 175.867 176.094 0.164 0.000 1.120 294 V CA -0.705 61.575 62.300 -0.033 0.000 0.980 294 V CB 1.620 33.457 31.823 0.023 0.000 1.033 294 V HN 0.844 nan 8.190 nan 0.000 0.429 295 A N 1.798 124.782 122.820 0.272 0.000 2.256 295 A HA 0.648 4.968 4.320 0.000 0.000 0.318 295 A C 0.812 178.442 177.584 0.076 0.000 1.103 295 A CA -0.595 51.572 52.037 0.217 0.000 0.860 295 A CB 0.424 19.489 19.000 0.109 0.000 1.182 295 A HN 0.922 nan 8.150 nan 0.000 0.501 296 N N 0.781 119.458 118.700 -0.039 0.000 2.289 296 N HA -0.154 4.586 4.740 0.000 0.000 0.184 296 N C 1.034 176.429 175.510 -0.192 0.000 1.016 296 N CA 1.663 54.580 53.050 -0.222 0.000 0.872 296 N CB -0.233 37.838 38.487 -0.694 0.000 0.973 296 N HN 0.799 nan 8.380 nan 0.000 0.433 297 D N -0.381 119.940 120.400 -0.132 0.000 2.183 297 D HA -0.044 4.596 4.640 0.000 0.000 0.203 297 D C 1.880 178.172 176.300 -0.014 0.000 0.969 297 D CA 1.086 55.038 54.000 -0.082 0.000 0.842 297 D CB -0.946 39.806 40.800 -0.080 0.000 0.957 297 D HN 0.210 nan 8.370 nan 0.000 0.484 298 G N 1.020 109.829 108.800 0.016 0.000 2.402 298 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 298 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 298 G C 1.890 176.827 174.900 0.062 0.000 1.162 298 G CA 0.723 45.846 45.100 0.038 0.000 0.777 298 G HN 0.329 nan 8.290 nan 0.000 0.539 299 I N 1.204 121.837 120.570 0.104 0.000 2.208 299 I HA -0.197 3.973 4.170 0.000 0.000 0.245 299 I C 2.983 179.196 176.117 0.159 0.000 1.097 299 I CA 1.242 62.636 61.300 0.158 0.000 1.363 299 I CB -0.233 37.935 38.000 0.280 0.000 1.051 299 I HN 0.097 nan 8.210 nan 0.000 0.413 300 S N 0.766 116.566 115.700 0.166 0.000 2.383 300 S HA -0.112 4.359 4.470 0.000 0.000 0.227 300 S C 2.243 176.877 174.600 0.057 0.000 1.026 300 S CA 1.229 59.508 58.200 0.131 0.000 0.981 300 S CB -0.330 62.927 63.200 0.096 0.000 0.818 300 S HN 0.546 nan 8.310 nan 0.000 0.472 301 A N 1.319 124.159 122.820 0.034 0.000 2.015 301 A HA 0.192 4.512 4.320 0.000 0.000 0.219 301 A C 2.259 179.852 177.584 0.016 0.000 1.163 301 A CA 1.503 53.547 52.037 0.012 0.000 0.646 301 A CB -0.776 18.223 19.000 -0.001 0.000 0.806 301 A HN 0.503 nan 8.150 nan 0.000 0.448 302 A N -0.063 122.777 122.820 0.032 0.000 1.930 302 A HA 0.049 4.369 4.320 0.000 0.000 0.215 302 A C 2.048 179.662 177.584 0.050 0.000 1.176 302 A CA 1.168 53.224 52.037 0.031 0.000 0.632 302 A CB -0.485 18.546 19.000 0.051 0.000 0.819 302 A HN 0.471 nan 8.150 nan 0.000 0.445 303 I N -0.303 120.303 120.570 0.061 0.000 2.226 303 I HA -0.282 3.888 4.170 0.000 0.000 0.245 303 I C 2.559 178.722 176.117 0.077 0.000 1.100 303 I CA 1.907 63.245 61.300 0.065 0.000 1.374 303 I CB -0.267 37.762 38.000 0.047 0.000 1.057 303 I HN 0.385 nan 8.210 nan 0.000 0.413 304 K N 0.945 121.375 120.400 0.050 0.000 2.057 304 K HA -0.226 4.094 4.320 0.000 0.000 0.207 304 K C 1.691 178.360 176.600 0.115 0.000 1.049 304 K CA 1.866 58.195 56.287 0.069 0.000 0.931 304 K CB -0.050 32.461 32.500 0.018 0.000 0.714 304 K HN 0.198 nan 8.250 nan 0.000 0.440 305 D N 0.436 120.866 120.400 0.050 0.000 2.106 305 D HA -0.172 4.468 4.640 0.000 0.000 0.191 305 D C 1.959 178.278 176.300 0.030 0.000 0.997 305 D CA 1.386 55.391 54.000 0.009 0.000 0.834 305 D CB -0.346 40.419 40.800 -0.058 0.000 0.956 305 D HN 0.051 nan 8.370 nan 0.000 0.448 306 V N 0.418 120.367 119.914 0.059 0.000 2.407 306 V HA -0.257 3.863 4.120 0.000 0.000 0.248 306 V C 2.204 178.352 176.094 0.091 0.000 1.055 306 V CA 1.426 63.768 62.300 0.071 0.000 1.049 306 V CB -0.711 31.168 31.823 0.092 0.000 0.662 306 V HN 0.226 nan 8.190 nan 0.000 0.455 307 Y N 1.477 121.786 120.300 0.016 0.000 2.224 307 Y HA -0.245 4.305 4.550 0.000 0.000 0.289 307 Y C 2.245 178.151 175.900 0.011 0.000 1.146 307 Y CA 1.992 60.103 58.100 0.019 0.000 1.182 307 Y CB -0.253 38.218 38.460 0.017 0.000 0.983 307 Y HN 0.298 nan 8.280 nan 0.000 0.524 308 D N 0.054 120.485 120.400 0.051 0.000 2.264 308 D HA -0.133 4.507 4.640 0.000 0.000 0.208 308 D C 1.882 178.122 176.300 -0.101 0.000 0.966 308 D CA 1.010 54.985 54.000 -0.043 0.000 0.864 308 D CB 0.004 40.831 40.800 0.046 0.000 0.933 308 D HN 0.543 nan 8.370 nan 0.000 0.499 309 E N -0.202 119.952 120.200 -0.076 0.000 2.016 309 E HA 0.001 4.351 4.350 0.000 0.000 0.190 309 E C 1.704 178.249 176.600 -0.091 0.000 0.985 309 E CA 1.043 57.403 56.400 -0.066 0.000 0.802 309 E CB -0.085 29.597 29.700 -0.029 0.000 0.762 309 E HN 0.298 nan 8.360 nan 0.000 0.448 310 G N -0.685 108.049 108.800 -0.110 0.000 4.596 310 G HA2 0.073 4.033 3.960 0.000 0.000 0.276 310 G HA3 0.073 4.033 3.960 0.000 0.000 0.276 310 G C -0.010 174.804 174.900 -0.144 0.000 1.013 310 G CA -0.512 44.525 45.100 -0.105 0.000 0.778 310 G HN -0.077 nan 8.290 nan 0.000 0.389 311 R N -0.268 120.050 120.500 -0.304 0.000 3.989 311 R HA -0.163 4.177 4.340 0.000 0.000 0.377 311 R C -0.127 176.186 176.300 0.022 0.000 1.158 311 R CA 0.721 56.610 56.100 -0.352 0.000 1.035 311 R CB -2.836 27.310 30.300 -0.256 0.000 1.557 311 R HN 0.620 nan 8.270 nan 0.000 0.551 312 N N 1.193 119.927 118.700 0.057 0.000 2.530 312 N HA 0.299 5.039 4.740 0.000 0.000 0.277 312 N C 0.055 175.675 175.510 0.184 0.000 1.168 312 N CA -0.471 52.654 53.050 0.126 0.000 0.979 312 N CB 0.791 39.339 38.487 0.102 0.000 1.141 312 N HN -0.099 nan 8.380 nan 0.000 0.459 313 I N 3.060 123.734 120.570 0.173 0.000 2.354 313 I HA 0.304 4.474 4.170 0.000 0.000 0.292 313 I C 0.106 176.290 176.117 0.111 0.000 0.989 313 I CA -0.387 61.000 61.300 0.146 0.000 1.188 313 I CB 1.264 39.339 38.000 0.124 0.000 1.342 313 I HN 0.345 nan 8.210 nan 0.000 0.457 314 L N 5.414 126.694 121.223 0.096 0.000 2.343 314 L HA 0.367 4.707 4.340 0.000 0.000 0.275 314 L C 0.876 177.770 176.870 0.041 0.000 1.056 314 L CA -0.770 54.120 54.840 0.083 0.000 0.804 314 L CB 1.049 43.162 42.059 0.089 0.000 1.203 314 L HN 0.624 nan 8.230 nan 0.000 0.440 315 E N -0.193 120.024 120.200 0.028 0.000 2.392 315 E HA 0.042 4.393 4.350 0.000 0.000 0.256 315 E C 0.706 177.278 176.600 -0.046 0.000 1.145 315 E CA 0.002 56.387 56.400 -0.025 0.000 0.929 315 E CB 0.741 30.426 29.700 -0.025 0.000 0.998 315 E HN 0.764 nan 8.360 nan 0.000 0.442 316 T N -0.160 114.308 114.554 -0.143 0.000 2.699 316 T HA -0.224 4.126 4.350 0.000 0.000 0.268 316 T C 1.900 176.563 174.700 -0.063 0.000 1.036 316 T CA 1.639 63.630 62.100 -0.181 0.000 1.147 316 T CB -0.584 67.956 68.868 -0.547 0.000 0.862 316 T HN 0.383 nan 8.240 nan 0.000 0.446 317 S N 1.278 116.948 115.700 -0.051 0.000 2.402 317 S HA 0.103 4.573 4.470 0.000 0.000 0.229 317 S C 2.360 176.994 174.600 0.057 0.000 1.021 317 S CA 0.902 59.110 58.200 0.013 0.000 0.974 317 S CB -0.908 62.306 63.200 0.023 0.000 0.800 317 S HN 0.798 nan 8.310 nan 0.000 0.484 318 G N 0.492 109.329 108.800 0.062 0.000 2.484 318 G HA2 0.110 4.070 3.960 0.000 0.000 0.218 318 G HA3 0.110 4.070 3.960 0.000 0.000 0.218 318 G C 1.168 176.120 174.900 0.087 0.000 1.130 318 G CA 0.704 45.861 45.100 0.093 0.000 0.784 318 G HN 0.551 nan 8.290 nan 0.000 0.543 319 A N -0.245 122.619 122.820 0.073 0.000 2.267 319 A HA 0.488 4.809 4.320 0.000 0.000 0.213 319 A C 2.265 179.900 177.584 0.085 0.000 1.192 319 A CA 0.460 52.547 52.037 0.083 0.000 0.851 319 A CB 0.087 19.133 19.000 0.077 0.000 0.881 319 A HN 0.127 nan 8.150 nan 0.000 0.494 320 V N 0.255 120.215 119.914 0.077 0.000 2.252 320 V HA -0.333 3.787 4.120 0.000 0.000 0.249 320 V C 3.068 179.206 176.094 0.073 0.000 1.056 320 V CA 2.300 64.644 62.300 0.075 0.000 1.022 320 V CB -1.028 30.832 31.823 0.063 0.000 0.641 320 V HN 0.597 nan 8.190 nan 0.000 0.445 321 A N -0.582 122.285 122.820 0.078 0.000 1.972 321 A HA -0.158 4.162 4.320 0.000 0.000 0.219 321 A C 2.148 179.784 177.584 0.087 0.000 1.169 321 A CA 1.827 53.921 52.037 0.095 0.000 0.635 321 A CB -0.543 18.513 19.000 0.093 0.000 0.810 321 A HN 0.548 nan 8.150 nan 0.000 0.446 322 I N -0.353 120.289 120.570 0.120 0.000 2.252 322 I HA -0.265 3.906 4.170 0.000 0.000 0.245 322 I C 2.987 179.184 176.117 0.135 0.000 1.102 322 I CA 0.985 62.407 61.300 0.203 0.000 1.385 322 I CB -0.379 37.742 38.000 0.201 0.000 1.064 322 I HN 0.354 nan 8.210 nan 0.000 0.414 323 A N 1.060 123.926 122.820 0.075 0.000 1.883 323 A HA -0.165 4.156 4.320 0.000 0.000 0.217 323 A C 2.444 180.037 177.584 0.014 0.000 1.186 323 A CA 2.078 54.141 52.037 0.044 0.000 0.624 323 A CB -1.522 17.512 19.000 0.056 0.000 0.822 323 A HN 0.463 nan 8.150 nan 0.000 0.444 324 G N -0.582 108.218 108.800 -0.000 0.000 2.446 324 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 324 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 324 G C 1.792 176.521 174.900 -0.286 0.000 1.168 324 G CA 1.676 46.753 45.100 -0.037 0.000 0.771 324 G HN 0.854 nan 8.290 nan 0.000 0.551 325 A N 1.143 123.610 122.820 -0.589 0.000 1.902 325 A HA 0.228 4.548 4.320 0.000 0.000 0.217 325 A C 2.830 180.298 177.584 -0.194 0.000 1.181 325 A CA 2.443 53.819 52.037 -1.102 0.000 0.623 325 A CB -0.843 17.683 19.000 -0.789 0.000 0.818 325 A HN 0.843 nan 8.150 nan 0.000 0.443 326 A N -0.254 122.617 122.820 0.085 0.000 1.902 326 A HA 0.182 4.502 4.320 0.000 0.000 0.217 326 A C 2.506 180.134 177.584 0.074 0.000 1.181 326 A CA 2.072 54.164 52.037 0.092 0.000 0.623 326 A CB -0.996 17.976 19.000 -0.046 0.000 0.818 326 A HN 1.058 nan 8.150 nan 0.000 0.443 327 A N -1.541 121.311 122.820 0.053 0.000 1.898 327 A HA -0.108 4.212 4.320 0.000 0.000 0.216 327 A C 2.142 179.821 177.584 0.159 0.000 1.181 327 A CA 1.574 53.658 52.037 0.078 0.000 0.620 327 A CB -0.824 18.205 19.000 0.049 0.000 0.819 327 A HN 0.765 nan 8.150 nan 0.000 0.442 328 Y N -0.099 120.234 120.300 0.056 0.000 2.181 328 Y HA -0.284 4.266 4.550 0.000 0.000 0.288 328 Y C 2.491 178.585 175.900 0.323 0.000 1.146 328 Y CA 1.806 60.056 58.100 0.250 0.000 1.164 328 Y CB -0.513 38.117 38.460 0.284 0.000 0.982 328 Y HN 0.368 nan 8.280 nan 0.000 0.515 329 C N 0.406 119.941 119.300 0.391 0.000 2.446 329 C HA -0.136 4.324 4.460 0.000 0.000 0.277 329 C C 2.548 177.625 174.990 0.144 0.000 1.275 329 C CA 1.494 60.687 59.018 0.291 0.000 1.727 329 C CB -0.965 26.938 27.740 0.272 0.000 2.010 329 C HN 0.617 nan 8.230 nan 0.000 0.486 330 E N -0.499 119.769 120.200 0.114 0.000 2.107 330 E HA -0.136 4.215 4.350 0.000 0.000 0.191 330 E C 1.757 178.371 176.600 0.023 0.000 0.982 330 E CA 0.833 57.267 56.400 0.056 0.000 0.809 330 E CB -0.167 29.561 29.700 0.047 0.000 0.756 330 E HN 0.725 nan 8.360 nan 0.000 0.459 331 F N -0.591 119.272 119.950 -0.146 0.000 2.146 331 F HA -0.192 4.335 4.527 0.000 0.000 0.298 331 F C 1.180 176.732 175.800 -0.414 0.000 1.096 331 F CA 1.229 59.038 58.000 -0.317 0.000 1.275 331 F CB 0.143 38.862 39.000 -0.469 0.000 1.008 331 F HN 0.038 nan 8.300 nan 0.000 0.480 332 Y N 0.236 120.437 120.300 -0.165 0.000 2.457 332 Y HA 0.202 4.752 4.550 0.000 0.000 0.263 332 Y C 0.701 176.498 175.900 -0.171 0.000 1.164 332 Y CA -0.327 57.620 58.100 -0.254 0.000 1.274 332 Y CB -0.377 37.900 38.460 -0.305 0.000 1.097 332 Y HN -0.096 nan 8.280 nan 0.000 0.523 333 K N 0.132 120.517 120.400 -0.025 0.000 3.077 333 K HA -0.181 4.139 4.320 0.000 0.000 0.264 333 K C -0.694 175.919 176.600 0.022 0.000 1.008 333 K CA 0.199 56.480 56.287 -0.011 0.000 0.740 333 K CB -1.554 30.919 32.500 -0.045 0.000 1.273 333 K HN 0.165 nan 8.250 nan 0.000 0.477 334 I N 1.162 121.767 120.570 0.059 0.000 2.775 334 I HA -0.058 4.112 4.170 0.000 0.000 0.290 334 I C 0.789 176.925 176.117 0.033 0.000 1.203 334 I CA 0.742 62.068 61.300 0.043 0.000 1.433 334 I CB 0.277 38.344 38.000 0.112 0.000 1.354 334 I HN 0.079 nan 8.210 nan 0.000 0.579 335 K N 4.995 125.397 120.400 0.003 0.000 2.464 335 K HA 0.292 4.612 4.320 0.000 0.000 0.253 335 K C -0.129 176.477 176.600 0.010 0.000 0.933 335 K CA -0.854 55.441 56.287 0.014 0.000 0.801 335 K CB 1.579 34.084 32.500 0.009 0.000 1.271 335 K HN 0.454 nan 8.250 nan 0.000 0.430 336 N N 1.615 120.332 118.700 0.029 0.000 2.725 336 N HA -0.170 4.570 4.740 0.000 0.000 0.251 336 N C -0.668 174.864 175.510 0.038 0.000 1.031 336 N CA 1.146 54.218 53.050 0.037 0.000 0.720 336 N CB -0.340 38.164 38.487 0.028 0.000 0.930 336 N HN 0.559 nan 8.380 nan 0.000 0.543 337 E N 0.084 120.310 120.200 0.044 0.000 2.320 337 E HA 0.354 4.704 4.350 0.000 0.000 0.264 337 E C -0.073 176.603 176.600 0.128 0.000 0.923 337 E CA -0.750 55.683 56.400 0.054 0.000 0.796 337 E CB 1.067 30.731 29.700 -0.059 0.000 1.262 337 E HN 0.053 nan 8.360 nan 0.000 0.428 338 N N 1.533 120.330 118.700 0.163 0.000 2.422 338 N HA 0.288 5.028 4.740 0.000 0.000 0.264 338 N C -0.508 175.113 175.510 0.184 0.000 1.063 338 N CA -0.128 53.047 53.050 0.209 0.000 0.959 338 N CB 0.801 39.385 38.487 0.162 0.000 1.087 338 N HN 0.300 nan 8.380 nan 0.000 0.483 339 I N 2.421 123.090 120.570 0.165 0.000 2.465 339 I HA 0.362 4.532 4.170 0.000 0.000 0.291 339 I C -0.171 175.892 176.117 -0.091 0.000 1.014 339 I CA -0.800 60.529 61.300 0.047 0.000 1.093 339 I CB 1.717 39.707 38.000 -0.016 0.000 1.267 339 I HN 0.011 nan 8.210 nan 0.000 0.431 340 V N 5.003 124.867 119.914 -0.083 0.000 2.495 340 V HA 0.805 4.925 4.120 0.000 0.000 0.298 340 V C 0.153 176.181 176.094 -0.111 0.000 1.031 340 V CA -0.600 61.633 62.300 -0.113 0.000 0.871 340 V CB 1.823 33.591 31.823 -0.092 0.000 0.988 340 V HN 0.883 nan 8.190 nan 0.000 0.432 341 A N 5.531 128.258 122.820 -0.156 0.000 2.355 341 A HA 0.851 5.171 4.320 0.000 0.000 0.317 341 A C -0.709 176.883 177.584 0.014 0.000 1.094 341 A CA -0.628 51.388 52.037 -0.035 0.000 0.764 341 A CB 0.984 19.966 19.000 -0.030 0.000 1.230 341 A HN 0.764 nan 8.150 nan 0.000 0.448 342 I N 2.410 122.991 120.570 0.018 0.000 2.312 342 I HA 0.325 4.495 4.170 0.000 0.000 0.291 342 I C 0.829 176.976 176.117 0.051 0.000 1.031 342 I CA -0.170 61.136 61.300 0.011 0.000 1.293 342 I CB 1.456 39.423 38.000 -0.055 0.000 1.403 342 I HN 0.717 nan 8.210 nan 0.000 0.484 343 A N 4.882 127.750 122.820 0.080 0.000 2.539 343 A HA 0.264 4.584 4.320 0.000 0.000 0.306 343 A C 1.236 178.895 177.584 0.125 0.000 1.392 343 A CA -0.360 51.740 52.037 0.106 0.000 1.060 343 A CB -0.069 19.001 19.000 0.116 0.000 1.134 343 A HN 0.865 nan 8.150 nan 0.000 0.542 344 S N 1.797 117.584 115.700 0.146 0.000 2.496 344 S HA 0.412 4.882 4.470 0.000 0.000 0.224 344 S C 0.899 175.692 174.600 0.320 0.000 0.996 344 S CA 0.382 58.739 58.200 0.261 0.000 0.927 344 S CB 0.046 63.408 63.200 0.271 0.000 0.774 344 S HN 1.594 nan 8.310 nan 0.000 0.524 345 G N -0.806 108.118 108.800 0.206 0.000 2.523 345 G HA2 0.605 4.565 3.960 0.000 0.000 0.291 345 G HA3 0.605 4.565 3.960 0.000 0.000 0.291 345 G C -1.157 173.831 174.900 0.148 0.000 1.450 345 G CA -0.284 44.922 45.100 0.176 0.000 0.790 345 G HN 0.783 nan 8.290 nan 0.000 0.496 346 A N 0.482 123.400 122.820 0.164 0.000 2.897 346 A HA 0.494 4.814 4.320 0.000 0.000 0.230 346 A C -0.288 177.309 177.584 0.020 0.000 0.896 346 A CA -0.433 51.674 52.037 0.118 0.000 1.114 346 A CB 0.016 19.128 19.000 0.186 0.000 1.230 346 A HN 0.341 nan 8.150 nan 0.000 0.481 347 N N 1.460 120.165 118.700 0.008 0.000 2.546 347 N HA 0.516 5.256 4.740 0.000 0.000 0.238 347 N C -0.889 174.590 175.510 -0.051 0.000 0.984 347 N CA 0.266 53.278 53.050 -0.062 0.000 0.935 347 N CB 1.194 39.667 38.487 -0.024 0.000 1.122 347 N HN 0.710 nan 8.380 nan 0.000 0.510 348 M N 1.220 120.784 119.600 -0.061 0.000 2.322 348 M HA 0.214 4.694 4.480 0.000 0.000 0.286 348 M C -1.491 174.795 176.300 -0.025 0.000 1.111 348 M CA -0.753 54.517 55.300 -0.050 0.000 0.941 348 M CB 2.093 34.658 32.600 -0.058 0.000 1.671 348 M HN 0.160 nan 8.290 nan 0.000 0.470 349 D N 2.296 122.687 120.400 -0.016 0.000 2.488 349 D HA -0.001 4.639 4.640 0.000 0.000 0.238 349 D C 0.589 176.928 176.300 0.066 0.000 1.138 349 D CA 0.493 54.509 54.000 0.027 0.000 0.873 349 D CB 0.581 41.392 40.800 0.017 0.000 1.183 349 D HN 0.508 nan 8.370 nan 0.000 0.458 350 F N 2.818 122.745 119.950 -0.038 0.000 2.120 350 F HA -0.243 4.284 4.527 0.000 0.000 0.300 350 F C 2.341 178.137 175.800 -0.007 0.000 1.095 350 F CA 1.621 59.606 58.000 -0.025 0.000 1.249 350 F CB -0.360 38.626 39.000 -0.022 0.000 0.995 350 F HN 0.380 nan 8.300 nan 0.000 0.480 351 S N -0.275 115.447 115.700 0.037 0.000 2.400 351 S HA -0.273 4.197 4.470 0.000 0.000 0.232 351 S C 1.946 176.508 174.600 -0.064 0.000 1.025 351 S CA 1.429 59.608 58.200 -0.035 0.000 0.993 351 S CB -0.423 62.786 63.200 0.015 0.000 0.808 351 S HN 0.389 nan 8.310 nan 0.000 0.478 352 K N 0.940 121.304 120.400 -0.059 0.000 2.360 352 K HA 0.015 4.335 4.320 0.000 0.000 0.201 352 K C 1.588 178.156 176.600 -0.053 0.000 1.046 352 K CA 0.676 56.940 56.287 -0.039 0.000 0.940 352 K CB -0.198 32.261 32.500 -0.070 0.000 0.748 352 K HN 0.320 nan 8.250 nan 0.000 0.465 353 L N -0.118 121.009 121.223 -0.161 0.000 2.275 353 L HA -0.199 4.141 4.340 0.000 0.000 0.215 353 L C 2.497 179.293 176.870 -0.124 0.000 1.119 353 L CA 0.916 55.640 54.840 -0.194 0.000 0.790 353 L CB -0.563 41.263 42.059 -0.389 0.000 0.919 353 L HN 0.412 nan 8.230 nan 0.000 0.443 354 H N 0.836 119.806 119.070 -0.166 0.000 2.290 354 H HA -0.248 4.309 4.556 0.000 0.000 0.298 354 H C 2.256 177.553 175.328 -0.051 0.000 1.087 354 H CA 2.255 58.240 56.048 -0.104 0.000 1.291 354 H CB 0.367 30.084 29.762 -0.076 0.000 1.369 354 H HN 0.100 nan 8.280 nan 0.000 0.492 355 K N 0.556 121.007 120.400 0.085 0.000 2.057 355 K HA -0.061 4.259 4.320 0.000 0.000 0.206 355 K C 2.330 178.960 176.600 0.049 0.000 1.050 355 K CA 1.316 57.648 56.287 0.074 0.000 0.935 355 K CB -0.575 32.034 32.500 0.182 0.000 0.715 355 K HN 0.121 nan 8.250 nan 0.000 0.439 356 V N 1.147 121.112 119.914 0.085 0.000 2.332 356 V HA -0.290 3.830 4.120 0.000 0.000 0.248 356 V C 2.377 178.458 176.094 -0.021 0.000 1.055 356 V CA 2.383 64.739 62.300 0.095 0.000 1.038 356 V CB -1.179 30.683 31.823 0.065 0.000 0.651 356 V HN 0.705 nan 8.190 nan 0.000 0.450 357 T N -1.799 112.698 114.554 -0.095 0.000 2.788 357 T HA -0.221 4.129 4.350 0.000 0.000 0.268 357 T C 1.635 176.258 174.700 -0.128 0.000 1.044 357 T CA 1.683 63.704 62.100 -0.131 0.000 1.139 357 T CB -0.398 68.364 68.868 -0.177 0.000 0.867 357 T HN 0.598 nan 8.240 nan 0.000 0.454 358 E N 1.115 121.225 120.200 -0.150 0.000 2.051 358 E HA -0.007 4.343 4.350 0.000 0.000 0.192 358 E C 2.268 178.808 176.600 -0.100 0.000 0.991 358 E CA 1.175 57.494 56.400 -0.135 0.000 0.799 358 E CB -0.345 29.268 29.700 -0.144 0.000 0.748 358 E HN 0.476 nan 8.360 nan 0.000 0.449 359 L N 0.452 121.619 121.223 -0.093 0.000 2.093 359 L HA -0.122 4.218 4.340 0.000 0.000 0.208 359 L C 2.497 179.324 176.870 -0.072 0.000 1.085 359 L CA 0.880 55.659 54.840 -0.101 0.000 0.755 359 L CB -0.369 41.601 42.059 -0.148 0.000 0.904 359 L HN 0.132 nan 8.230 nan 0.000 0.435 360 A N -0.140 122.648 122.820 -0.054 0.000 2.119 360 A HA 0.241 4.561 4.320 0.000 0.000 0.217 360 A C 1.240 178.794 177.584 -0.049 0.000 1.153 360 A CA 0.864 52.875 52.037 -0.042 0.000 0.692 360 A CB -0.601 18.377 19.000 -0.038 0.000 0.799 360 A HN 0.501 nan 8.150 nan 0.000 0.458 361 G N -0.516 108.247 108.800 -0.062 0.000 3.436 361 G HA2 0.102 4.062 3.960 0.000 0.000 0.685 361 G HA3 0.102 4.062 3.960 0.000 0.000 0.685 361 G C -0.482 174.383 174.900 -0.059 0.000 1.039 361 G CA -0.131 44.934 45.100 -0.058 0.000 0.879 361 G HN 1.348 nan 8.290 nan 0.000 0.478 362 L N 0.000 121.184 121.223 -0.066 0.000 2.949 362 L HA 0.000 4.340 4.340 0.000 0.000 0.249 362 L CA 0.000 54.802 54.840 -0.063 0.000 0.813 362 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502