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 1uuo_1_A DATA FIRST_RESID 34 DATA SEQUENCE DDHFYAEYLM PGLQRLLDPE SAHRLAVRVT SLGLLPXXXX QDSDMLEVKV DATA SEQUENCE LGHKFRNPVG IAAGFDKNGE AVDGLYKLGF GFVEVGSVTP QPQEGNPRPR DATA SEQUENCE VFRLPEDQAV INRYGFNSHG LSVVEHRLRA RQQKQAQLTA DGLPLGINLG DATA SEQUENCE KNKTSEDAAA DYAEGVRTLG PLADYLVVNV SSPXXXXXXX XQGKTELRHL DATA SEQUENCE LSKVLQERDA LKGTRKPAVL VKIAPDLTAQ DKEDIASVAR ELGIDGLIVT DATA SEQUENCE NTTVSRPVGL QGALRSETGG LSGKPLRDLS TQTIREMYAL TQGRIPIIGV DATA SEQUENCE GGVSSGQDAL EKIQAGASLV QLYTALIFLG PPVVVRVKRE LEALLKERGF DATA SEQUENCE TTVTDAIGAD HRR 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.499 176.300 0.332 0.000 2.045 34 D CA 0.000 54.143 54.000 0.239 0.000 0.868 34 D CB 0.000 40.929 40.800 0.215 0.000 0.688 35 D N 1.462 121.998 120.400 0.227 0.000 2.123 35 D HA -0.208 4.432 4.640 0.000 0.000 0.196 35 D C 1.435 177.908 176.300 0.288 0.000 0.992 35 D CA 1.357 55.485 54.000 0.212 0.000 0.833 35 D CB -0.021 40.862 40.800 0.138 0.000 0.954 35 D HN 0.571 nan 8.370 nan 0.000 0.455 36 H N -0.128 119.072 119.070 0.217 0.000 2.326 36 H HA -0.112 4.444 4.556 0.000 0.000 0.301 36 H C 1.844 177.374 175.328 0.337 0.000 1.081 36 H CA 1.243 57.430 56.048 0.232 0.000 1.334 36 H CB -0.471 29.418 29.762 0.212 0.000 1.385 36 H HN 0.053 nan 8.280 nan 0.000 0.504 37 F N -0.125 119.970 119.950 0.241 0.000 2.126 37 F HA -0.245 4.282 4.527 -0.000 0.000 0.299 37 F C 1.618 177.493 175.800 0.124 0.000 1.096 37 F CA 1.496 59.592 58.000 0.160 0.000 1.255 37 F CB -0.773 38.241 39.000 0.024 0.000 0.997 37 F HN 0.193 nan 8.300 nan 0.000 0.479 38 Y N -0.128 120.175 120.300 0.005 0.000 2.184 38 Y HA -0.060 4.490 4.550 0.000 0.000 0.290 38 Y C 2.617 178.447 175.900 -0.116 0.000 1.129 38 Y CA 1.580 59.612 58.100 -0.112 0.000 1.144 38 Y CB -1.050 37.428 38.460 0.029 0.000 0.995 38 Y HN 0.127 nan 8.280 nan 0.000 0.513 39 A N -0.297 122.582 122.820 0.098 0.000 1.897 39 A HA -0.118 4.202 4.320 0.000 0.000 0.215 39 A C 2.041 179.555 177.584 -0.117 0.000 1.181 39 A CA 1.669 53.718 52.037 0.020 0.000 0.620 39 A CB -0.286 18.740 19.000 0.043 0.000 0.821 39 A HN 0.296 nan 8.150 nan 0.000 0.443 40 E N -1.733 118.306 120.200 -0.268 0.000 2.190 40 E HA 0.002 4.352 4.350 0.000 0.000 0.191 40 E C 1.291 177.500 176.600 -0.653 0.000 0.978 40 E CA 0.966 57.054 56.400 -0.521 0.000 0.839 40 E CB -0.065 29.109 29.700 -0.876 0.000 0.787 40 E HN 0.803 nan 8.360 nan 0.000 0.473 41 Y N -0.445 119.634 120.300 -0.369 0.000 2.808 41 Y HA 0.173 4.723 4.550 0.000 0.000 0.244 41 Y C 2.148 177.776 175.900 -0.453 0.000 1.033 41 Y CA -0.290 57.571 58.100 -0.398 0.000 1.415 41 Y CB -0.662 37.519 38.460 -0.464 0.000 1.420 41 Y HN -0.155 nan 8.280 nan 0.000 0.484 42 L N -0.120 120.750 121.223 -0.588 0.000 1.944 42 L HA -0.290 4.050 4.340 0.000 0.000 0.218 42 L C 2.250 179.000 176.870 -0.200 0.000 1.075 42 L CA 1.796 56.344 54.840 -0.487 0.000 0.767 42 L CB -0.338 41.248 42.059 -0.789 0.000 0.890 42 L HN 0.241 nan 8.230 nan 0.000 0.434 43 M N -0.637 118.893 119.600 -0.115 0.000 2.106 43 M HA -0.159 4.321 4.480 0.000 0.000 0.259 43 M C -0.035 176.245 176.300 -0.034 0.000 1.068 43 M CA 2.034 57.321 55.300 -0.021 0.000 1.100 43 M CB -2.683 29.943 32.600 0.044 0.000 1.351 43 M HN 0.179 nan 8.290 nan 0.000 0.404 44 P HA -0.049 nan 4.420 nan 0.000 0.217 44 P C 1.622 178.896 177.300 -0.042 0.000 1.150 44 P CA 1.749 64.824 63.100 -0.042 0.000 0.832 44 P CB -0.348 31.299 31.700 -0.088 0.000 0.787 45 G N -0.201 108.563 108.800 -0.060 0.000 2.421 45 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 45 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 45 G C 1.313 176.199 174.900 -0.023 0.000 1.171 45 G CA 0.619 45.696 45.100 -0.038 0.000 0.775 45 G HN 0.138 nan 8.290 nan 0.000 0.543 46 L N 0.540 121.747 121.223 -0.026 0.000 2.083 46 L HA -0.031 4.309 4.340 0.000 0.000 0.209 46 L C 2.962 179.826 176.870 -0.010 0.000 1.083 46 L CA 1.388 56.222 54.840 -0.010 0.000 0.752 46 L CB -0.827 41.231 42.059 -0.002 0.000 0.899 46 L HN 0.320 nan 8.230 nan 0.000 0.433 47 Q N -1.065 118.726 119.800 -0.015 0.000 2.291 47 Q HA -0.115 4.225 4.340 0.000 0.000 0.205 47 Q C 2.073 178.073 176.000 -0.001 0.000 0.970 47 Q CA 0.906 56.702 55.803 -0.011 0.000 0.876 47 Q CB -0.028 28.709 28.738 -0.001 0.000 0.935 47 Q HN 0.488 nan 8.270 nan 0.000 0.455 48 R N -0.348 120.151 120.500 -0.002 0.000 2.223 48 R HA 0.114 4.454 4.340 0.000 0.000 0.198 48 R C 1.796 178.097 176.300 0.002 0.000 0.984 48 R CA 0.343 56.444 56.100 0.001 0.000 1.018 48 R CB 0.277 30.577 30.300 -0.001 0.000 0.945 48 R HN 0.210 nan 8.270 nan 0.000 0.479 49 L N 0.327 121.551 121.223 0.001 0.000 2.416 49 L HA 0.179 4.519 4.340 0.000 0.000 0.216 49 L C 0.398 177.270 176.870 0.003 0.000 1.098 49 L CA 0.535 55.377 54.840 0.003 0.000 0.840 49 L CB 0.232 42.294 42.059 0.005 0.000 0.981 49 L HN 0.002 nan 8.230 nan 0.000 0.462 50 L N -1.230 119.993 121.223 0.001 0.000 2.376 50 L HA 0.360 4.700 4.340 0.000 0.000 0.258 50 L C -1.011 175.854 176.870 -0.009 0.000 1.013 50 L CA -1.078 53.761 54.840 -0.001 0.000 0.822 50 L CB 1.795 43.857 42.059 0.005 0.000 1.388 50 L HN -0.049 nan 8.230 nan 0.000 0.413 51 D N 0.513 120.903 120.400 -0.016 0.000 2.313 51 D HA 0.159 4.799 4.640 0.000 0.000 0.247 51 D C -2.075 174.200 176.300 -0.042 0.000 1.094 51 D CA -1.574 52.404 54.000 -0.036 0.000 0.925 51 D CB 1.456 42.226 40.800 -0.051 0.000 1.188 51 D HN 0.248 nan 8.370 nan 0.000 0.430 52 P HA -0.256 nan 4.420 nan 0.000 0.216 52 P C 1.242 178.537 177.300 -0.008 0.000 1.154 52 P CA 1.485 64.543 63.100 -0.069 0.000 0.865 52 P CB 0.269 31.890 31.700 -0.132 0.000 0.789 53 E N -0.268 119.906 120.200 -0.043 0.000 2.150 53 E HA -0.095 4.255 4.350 0.000 0.000 0.193 53 E C 2.040 178.684 176.600 0.073 0.000 0.985 53 E CA 1.023 57.455 56.400 0.053 0.000 0.814 53 E CB -0.131 29.546 29.700 -0.038 0.000 0.752 53 E HN 0.132 nan 8.360 nan 0.000 0.466 54 S N 0.350 116.064 115.700 0.023 0.000 2.368 54 S HA -0.101 4.369 4.470 0.000 0.000 0.224 54 S C 2.015 176.642 174.600 0.045 0.000 1.029 54 S CA 0.855 59.068 58.200 0.021 0.000 0.988 54 S CB -0.135 63.068 63.200 0.005 0.000 0.838 54 S HN 0.461 nan 8.310 nan 0.000 0.462 55 A N 1.198 124.052 122.820 0.056 0.000 1.902 55 A HA -0.187 4.133 4.320 0.000 0.000 0.217 55 A C 1.858 179.534 177.584 0.153 0.000 1.181 55 A CA 1.805 53.888 52.037 0.077 0.000 0.623 55 A CB -1.087 17.939 19.000 0.044 0.000 0.818 55 A HN 0.729 nan 8.150 nan 0.000 0.443 56 H N -0.427 118.673 119.070 0.051 0.000 2.290 56 H HA -0.152 4.404 4.556 0.000 0.000 0.298 56 H C 2.407 177.725 175.328 -0.016 0.000 1.087 56 H CA 1.613 57.703 56.048 0.070 0.000 1.291 56 H CB 0.008 29.832 29.762 0.103 0.000 1.369 56 H HN 0.445 nan 8.280 nan 0.000 0.492 57 R N -0.060 120.425 120.500 -0.026 0.000 2.096 57 R HA -0.130 4.210 4.340 0.000 0.000 0.235 57 R C 2.486 178.764 176.300 -0.037 0.000 1.127 57 R CA 1.215 57.237 56.100 -0.131 0.000 0.968 57 R CB -0.304 29.941 30.300 -0.093 0.000 0.861 57 R HN 0.294 nan 8.270 nan 0.000 0.440 58 L N 0.947 122.188 121.223 0.029 0.000 2.093 58 L HA -0.027 4.313 4.340 0.000 0.000 0.208 58 L C 2.229 179.154 176.870 0.092 0.000 1.085 58 L CA 1.760 56.630 54.840 0.050 0.000 0.755 58 L CB -0.683 41.410 42.059 0.057 0.000 0.904 58 L HN 0.115 nan 8.230 nan 0.000 0.435 59 A N -0.906 122.006 122.820 0.153 0.000 1.908 59 A HA -0.155 4.165 4.320 0.000 0.000 0.218 59 A C 2.252 179.993 177.584 0.261 0.000 1.181 59 A CA 2.132 54.329 52.037 0.266 0.000 0.627 59 A CB -1.135 18.137 19.000 0.454 0.000 0.818 59 A HN 0.311 nan 8.150 nan 0.000 0.445 60 V N 0.198 120.152 119.914 0.066 0.000 2.295 60 V HA -0.295 3.825 4.120 0.000 0.000 0.246 60 V C 2.627 178.727 176.094 0.009 0.000 1.049 60 V CA 2.254 64.510 62.300 -0.073 0.000 1.024 60 V CB -0.924 30.718 31.823 -0.301 0.000 0.648 60 V HN 0.541 nan 8.190 nan 0.000 0.447 61 R N -0.083 120.422 120.500 0.008 0.000 2.082 61 R HA -0.155 4.185 4.340 0.000 0.000 0.234 61 R C 2.265 178.597 176.300 0.053 0.000 1.136 61 R CA 1.791 57.904 56.100 0.022 0.000 0.935 61 R CB -0.962 29.350 30.300 0.020 0.000 0.842 61 R HN 0.403 nan 8.270 nan 0.000 0.430 62 V N 0.954 120.915 119.914 0.077 0.000 2.380 62 V HA -0.271 3.849 4.120 0.000 0.000 0.251 62 V C 2.220 178.375 176.094 0.103 0.000 1.063 62 V CA 2.314 64.668 62.300 0.091 0.000 1.055 62 V CB -0.706 31.183 31.823 0.110 0.000 0.657 62 V HN 0.466 nan 8.190 nan 0.000 0.455 63 T N 0.211 114.845 114.554 0.134 0.000 2.857 63 T HA -0.128 4.222 4.350 0.000 0.000 0.266 63 T C 2.056 176.818 174.700 0.104 0.000 1.048 63 T CA 1.649 63.835 62.100 0.143 0.000 1.139 63 T CB -0.277 68.736 68.868 0.241 0.000 0.874 63 T HN 0.744 nan 8.240 nan 0.000 0.455 64 S N 1.575 117.324 115.700 0.081 0.000 2.453 64 S HA 0.106 4.576 4.470 0.000 0.000 0.231 64 S C 1.902 176.533 174.600 0.051 0.000 1.005 64 S CA 0.494 58.727 58.200 0.055 0.000 0.949 64 S CB -0.612 62.606 63.200 0.031 0.000 0.774 64 S HN 0.426 nan 8.310 nan 0.000 0.510 65 L N 0.872 122.127 121.223 0.053 0.000 2.492 65 L HA 0.267 4.607 4.340 0.000 0.000 0.223 65 L C 1.941 178.841 176.870 0.050 0.000 1.132 65 L CA 0.457 55.325 54.840 0.047 0.000 0.850 65 L CB -0.929 41.156 42.059 0.044 0.000 0.966 65 L HN 0.596 nan 8.230 nan 0.000 0.454 66 G N 0.825 109.661 108.800 0.060 0.000 2.143 66 G HA2 -0.291 3.669 3.960 0.000 0.000 0.248 66 G HA3 -0.291 3.669 3.960 0.000 0.000 0.248 66 G C 0.420 175.354 174.900 0.057 0.000 0.991 66 G CA -0.092 45.043 45.100 0.059 0.000 0.689 66 G HN 0.311 nan 8.290 nan 0.000 0.522 67 L N 0.665 121.925 121.223 0.061 0.000 2.650 67 L HA 0.317 4.657 4.340 0.000 0.000 0.239 67 L C 1.855 178.771 176.870 0.076 0.000 1.412 67 L CA -0.315 54.563 54.840 0.062 0.000 1.219 67 L CB -0.513 41.584 42.059 0.063 0.000 1.534 67 L HN 0.281 nan 8.230 nan 0.000 0.430 68 L N -0.810 120.454 121.223 0.068 0.000 2.496 68 L HA 0.320 4.660 4.340 0.000 0.000 0.189 68 L C -0.627 176.282 176.870 0.065 0.000 1.308 68 L CA -0.675 54.207 54.840 0.070 0.000 0.912 68 L CB -1.735 40.356 42.059 0.054 0.000 1.148 68 L HN 0.306 nan 8.230 nan 0.000 0.537 75 D N 1.956 122.371 120.400 0.024 0.000 2.412 75 D HA 0.116 4.756 4.640 0.000 0.000 0.257 75 D C 0.754 177.074 176.300 0.034 0.000 1.217 75 D CA 0.551 54.572 54.000 0.035 0.000 0.897 75 D CB 0.701 41.531 40.800 0.051 0.000 1.132 75 D HN 0.509 nan 8.370 nan 0.000 0.493 76 S N 1.896 117.616 115.700 0.034 0.000 2.626 76 S HA 0.075 4.545 4.470 0.000 0.000 0.257 76 S C 0.744 175.367 174.600 0.039 0.000 1.288 76 S CA -0.526 57.694 58.200 0.032 0.000 0.980 76 S CB 1.002 64.221 63.200 0.031 0.000 0.975 76 S HN 0.237 nan 8.310 nan 0.000 0.577 77 D N -0.091 120.331 120.400 0.037 0.000 2.323 77 D HA 0.099 4.739 4.640 0.000 0.000 0.209 77 D C 1.761 178.088 176.300 0.045 0.000 0.973 77 D CA 0.652 54.676 54.000 0.040 0.000 0.874 77 D CB -0.330 40.490 40.800 0.034 0.000 0.930 77 D HN 0.476 nan 8.370 nan 0.000 0.521 78 M N -0.023 119.603 119.600 0.044 0.000 2.149 78 M HA -0.098 4.382 4.480 0.000 0.000 0.261 78 M C 1.737 178.065 176.300 0.047 0.000 1.064 78 M CA 1.140 56.468 55.300 0.047 0.000 1.102 78 M CB -0.042 32.587 32.600 0.048 0.000 1.369 78 M HN 0.025 nan 8.290 nan 0.000 0.408 79 L N -0.730 120.523 121.223 0.051 0.000 2.492 79 L HA -0.003 4.337 4.340 0.000 0.000 0.223 79 L C 1.103 178.017 176.870 0.073 0.000 1.132 79 L CA -0.048 54.826 54.840 0.057 0.000 0.850 79 L CB -0.563 41.535 42.059 0.065 0.000 0.966 79 L HN 0.281 nan 8.230 nan 0.000 0.454 80 E N 1.429 121.674 120.200 0.075 0.000 2.417 80 E HA 0.125 4.475 4.350 0.000 0.000 0.261 80 E C -1.140 175.513 176.600 0.087 0.000 1.000 80 E CA -0.090 56.367 56.400 0.095 0.000 0.919 80 E CB 0.795 30.541 29.700 0.078 0.000 0.955 80 E HN -0.104 nan 8.360 nan 0.000 0.455 81 V N 5.845 125.835 119.914 0.126 0.000 2.577 81 V HA 0.284 4.404 4.120 0.000 0.000 0.303 81 V C -0.432 175.766 176.094 0.172 0.000 1.042 81 V CA -0.851 61.501 62.300 0.086 0.000 0.872 81 V CB 1.923 33.733 31.823 -0.021 0.000 0.998 81 V HN 0.619 nan 8.190 nan 0.000 0.423 82 K N 3.470 123.938 120.400 0.113 0.000 2.265 82 K HA 0.827 5.147 4.320 0.000 0.000 0.267 82 K C -1.168 175.487 176.600 0.092 0.000 0.994 82 K CA -0.457 55.914 56.287 0.139 0.000 0.860 82 K CB 2.205 34.754 32.500 0.081 0.000 1.099 82 K HN 0.431 nan 8.250 nan 0.000 0.448 83 V N 3.917 123.920 119.914 0.149 0.000 3.236 83 V HA 0.180 4.300 4.120 0.000 0.000 0.287 83 V C -0.682 175.501 176.094 0.148 0.000 1.491 83 V CA -0.738 61.599 62.300 0.061 0.000 1.037 83 V CB 1.478 33.257 31.823 -0.074 0.000 1.160 83 V HN 0.912 nan 8.190 nan 0.000 0.453 84 L N 4.238 125.501 121.223 0.067 0.000 4.001 84 L HA -0.197 4.143 4.340 0.000 0.000 0.413 84 L C 1.344 178.274 176.870 0.100 0.000 1.185 84 L CA 1.010 55.912 54.840 0.102 0.000 0.963 84 L CB -1.666 40.486 42.059 0.155 0.000 1.976 84 L HN 1.796 nan 8.230 nan 0.000 0.939 85 G N -1.586 107.215 108.800 0.001 0.000 2.155 85 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 85 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 85 G C 0.225 174.909 174.900 -0.359 0.000 0.983 85 G CA 0.730 45.731 45.100 -0.165 0.000 0.676 85 G HN 0.626 nan 8.290 nan 0.000 0.528 86 H N -0.885 118.232 119.070 0.080 0.000 2.907 86 H HA 0.585 5.141 4.556 0.000 0.000 0.361 86 H C -0.316 175.024 175.328 0.021 0.000 1.194 86 H CA -0.573 55.467 56.048 -0.013 0.000 1.152 86 H CB 1.875 31.549 29.762 -0.146 0.000 1.867 86 H HN 0.215 nan 8.280 nan 0.000 0.561 87 K N 1.497 121.916 120.400 0.031 0.000 2.244 87 K HA 0.380 4.700 4.320 0.000 0.000 0.260 87 K C -1.573 174.968 176.600 -0.097 0.000 0.951 87 K CA -0.460 55.862 56.287 0.058 0.000 0.826 87 K CB 0.675 33.193 32.500 0.031 0.000 1.108 87 K HN 0.205 nan 8.250 nan 0.000 0.433 88 F N 3.534 123.512 119.950 0.047 0.000 2.449 88 F HA 0.428 4.955 4.527 0.000 0.000 0.342 88 F C 1.283 177.127 175.800 0.074 0.000 1.127 88 F CA -0.905 57.134 58.000 0.065 0.000 0.975 88 F CB 1.721 40.735 39.000 0.023 0.000 1.146 88 F HN 0.560 nan 8.300 nan 0.000 0.444 89 R N 1.378 122.006 120.500 0.214 0.000 2.105 89 R HA -0.136 4.204 4.340 0.000 0.000 0.239 89 R C -0.127 176.275 176.300 0.171 0.000 1.135 89 R CA 1.365 57.556 56.100 0.152 0.000 0.967 89 R CB -0.279 30.084 30.300 0.106 0.000 0.861 89 R HN 0.783 nan 8.270 nan 0.000 0.442 90 N N -1.662 117.182 118.700 0.239 0.000 2.277 90 N HA 0.145 4.885 4.740 0.000 0.000 0.286 90 N C -2.621 173.062 175.510 0.289 0.000 1.140 90 N CA -1.687 51.487 53.050 0.207 0.000 0.799 90 N CB 2.087 40.669 38.487 0.159 0.000 1.596 90 N HN -0.332 nan 8.380 nan 0.000 0.473 91 P HA 0.065 nan 4.420 nan 0.000 0.255 91 P C -0.692 176.820 177.300 0.353 0.000 1.301 91 P CA 0.154 63.373 63.100 0.200 0.000 0.817 91 P CB 0.187 31.922 31.700 0.060 0.000 1.259 92 V N 0.587 120.702 119.914 0.336 0.000 2.311 92 V HA 0.577 4.697 4.120 0.000 0.000 0.275 92 V C 0.963 177.169 176.094 0.186 0.000 1.022 92 V CA -0.471 61.980 62.300 0.250 0.000 0.830 92 V CB 0.975 32.877 31.823 0.133 0.000 1.012 92 V HN 0.087 nan 8.190 nan 0.000 0.452 93 G N 3.369 111.963 108.800 -0.344 0.000 2.509 93 G HA2 0.670 4.630 3.960 0.000 0.000 0.328 93 G HA3 0.670 4.630 3.960 0.000 0.000 0.328 93 G C -1.008 173.410 174.900 -0.804 0.000 1.194 93 G CA -0.790 43.586 45.100 -1.206 0.000 0.967 93 G HN 0.613 nan 8.290 nan 0.000 0.488 94 I N 1.255 121.033 120.570 -1.319 0.000 2.325 94 I HA 0.613 4.783 4.170 0.000 0.000 0.291 94 I C 0.800 176.524 176.117 -0.655 0.000 1.019 94 I CA -0.546 59.962 61.300 -1.318 0.000 1.302 94 I CB 0.669 37.590 38.000 -1.800 0.000 1.401 94 I HN 0.653 nan 8.210 nan 0.000 0.485 95 A N 6.254 128.846 122.820 -0.381 0.000 2.406 95 A HA 0.671 4.991 4.320 0.000 0.000 0.243 95 A C 0.511 178.015 177.584 -0.133 0.000 1.082 95 A CA 0.001 51.952 52.037 -0.143 0.000 0.786 95 A CB -0.180 18.836 19.000 0.028 0.000 1.029 95 A HN 1.139 nan 8.150 nan 0.000 0.495 96 A N -0.387 122.432 122.820 -0.001 0.000 2.466 96 A HA 0.511 4.831 4.320 0.000 0.000 0.238 96 A C 1.498 179.122 177.584 0.066 0.000 1.074 96 A CA 0.794 52.843 52.037 0.020 0.000 0.774 96 A CB -0.393 18.661 19.000 0.091 0.000 1.015 96 A HN 2.697 nan 8.150 nan 0.000 0.498 97 G N -0.335 108.487 108.800 0.038 0.000 2.278 97 G HA2 -0.252 3.708 3.960 0.000 0.000 0.210 97 G HA3 -0.252 3.708 3.960 0.000 0.000 0.210 97 G C 0.775 175.725 174.900 0.084 0.000 1.000 97 G CA 0.839 46.023 45.100 0.140 0.000 0.635 97 G HN 1.208 nan 8.290 nan 0.000 0.495 98 F N 1.967 121.668 119.950 -0.415 0.000 2.123 98 F HA 0.385 4.913 4.527 0.000 0.000 0.289 98 F C 0.900 176.654 175.800 -0.077 0.000 1.099 98 F CA 1.467 59.193 58.000 -0.458 0.000 1.234 98 F CB 0.369 38.861 39.000 -0.846 0.000 1.034 98 F HN 0.046 nan 8.300 nan 0.000 0.479 99 D N 0.667 120.906 120.400 -0.269 0.000 2.540 99 D HA 0.135 4.775 4.640 0.000 0.000 0.251 99 D C 0.813 176.984 176.300 -0.215 0.000 1.159 99 D CA 0.021 53.840 54.000 -0.301 0.000 0.974 99 D CB 0.352 41.058 40.800 -0.157 0.000 0.996 99 D HN 0.234 nan 8.370 nan 0.000 0.512 100 K N 0.602 120.853 120.400 -0.248 0.000 2.147 100 K HA -0.035 4.285 4.320 0.000 0.000 0.205 100 K C 0.715 177.194 176.600 -0.202 0.000 1.049 100 K CA 0.826 56.992 56.287 -0.202 0.000 0.936 100 K CB 0.274 32.620 32.500 -0.256 0.000 0.722 100 K HN 0.251 nan 8.250 nan 0.000 0.446 101 N N -0.176 118.363 118.700 -0.268 0.000 2.275 101 N HA 0.067 4.807 4.740 0.000 0.000 0.236 101 N C -0.074 175.378 175.510 -0.098 0.000 1.154 101 N CA 0.419 53.342 53.050 -0.211 0.000 0.866 101 N CB 1.464 39.692 38.487 -0.432 0.000 1.093 101 N HN 0.228 nan 8.380 nan 0.000 0.515 102 G N 1.737 110.474 108.800 -0.104 0.000 2.350 102 G HA2 -0.290 3.670 3.960 0.000 0.000 0.298 102 G HA3 -0.290 3.670 3.960 0.000 0.000 0.298 102 G C 0.533 175.406 174.900 -0.045 0.000 1.037 102 G CA 0.367 45.426 45.100 -0.068 0.000 1.074 102 G HN 0.450 nan 8.290 nan 0.000 0.511 103 E N -0.648 119.511 120.200 -0.068 0.000 2.389 103 E HA 0.391 4.741 4.350 0.000 0.000 0.199 103 E C 1.964 178.549 176.600 -0.026 0.000 0.978 103 E CA 0.595 56.972 56.400 -0.039 0.000 0.912 103 E CB 0.470 30.136 29.700 -0.056 0.000 0.907 103 E HN 0.739 nan 8.360 nan 0.000 0.494 104 A N 0.621 123.421 122.820 -0.034 0.000 2.616 104 A HA 0.258 4.578 4.320 0.000 0.000 0.294 104 A C 1.437 179.024 177.584 0.004 0.000 1.091 104 A CA -0.245 51.799 52.037 0.011 0.000 0.971 104 A CB 0.066 19.101 19.000 0.057 0.000 1.222 104 A HN 0.014 nan 8.150 nan 0.000 0.521 105 V N 0.471 120.369 119.914 -0.027 0.000 2.219 105 V HA -0.299 3.821 4.120 0.000 0.000 0.248 105 V C 2.260 178.344 176.094 -0.017 0.000 1.053 105 V CA 2.639 64.893 62.300 -0.076 0.000 1.009 105 V CB -0.454 31.358 31.823 -0.019 0.000 0.636 105 V HN 0.599 nan 8.190 nan 0.000 0.445 106 D N 0.268 120.732 120.400 0.107 0.000 2.149 106 D HA -0.142 4.498 4.640 0.000 0.000 0.198 106 D C 2.139 178.529 176.300 0.151 0.000 0.990 106 D CA 1.724 55.839 54.000 0.192 0.000 0.839 106 D CB -0.512 40.366 40.800 0.130 0.000 0.948 106 D HN 0.532 nan 8.370 nan 0.000 0.460 107 G N 0.806 109.662 108.800 0.094 0.000 2.422 107 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 107 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 107 G C 1.853 176.812 174.900 0.098 0.000 1.146 107 G CA 0.144 45.300 45.100 0.094 0.000 0.769 107 G HN 0.233 nan 8.290 nan 0.000 0.547 108 L N -0.984 120.274 121.223 0.058 0.000 2.056 108 L HA -0.061 4.279 4.340 0.000 0.000 0.207 108 L C 2.671 179.632 176.870 0.151 0.000 1.078 108 L CA 0.890 55.766 54.840 0.060 0.000 0.749 108 L CB -0.413 41.562 42.059 -0.141 0.000 0.901 108 L HN 0.159 nan 8.230 nan 0.000 0.433 109 Y N 0.122 120.506 120.300 0.139 0.000 2.224 109 Y HA -0.286 4.264 4.550 0.000 0.000 0.289 109 Y C 2.623 178.572 175.900 0.081 0.000 1.146 109 Y CA 1.358 59.534 58.100 0.126 0.000 1.182 109 Y CB -0.468 38.039 38.460 0.078 0.000 0.983 109 Y HN 0.108 nan 8.280 nan 0.000 0.524 110 K N 0.430 120.960 120.400 0.217 0.000 2.209 110 K HA -0.136 4.184 4.320 0.000 0.000 0.204 110 K C 1.574 178.208 176.600 0.056 0.000 1.048 110 K CA 0.943 57.300 56.287 0.117 0.000 0.940 110 K CB -0.329 32.227 32.500 0.094 0.000 0.729 110 K HN 0.333 nan 8.250 nan 0.000 0.451 111 L N -0.608 120.642 121.223 0.044 0.000 2.552 111 L HA 0.034 4.374 4.340 0.000 0.000 0.227 111 L C 1.196 177.947 176.870 -0.198 0.000 1.146 111 L CA 0.768 55.565 54.840 -0.072 0.000 0.858 111 L CB 0.069 42.084 42.059 -0.073 0.000 0.969 111 L HN 0.623 nan 8.230 nan 0.000 0.451 112 G N -1.231 107.506 108.800 -0.105 0.000 2.192 112 G HA2 -0.238 3.722 3.960 0.000 0.000 0.193 112 G HA3 -0.238 3.722 3.960 0.000 0.000 0.193 112 G C 0.084 174.908 174.900 -0.127 0.000 0.999 112 G CA -0.724 44.296 45.100 -0.134 0.000 0.659 112 G HN 0.076 nan 8.290 nan 0.000 0.503 113 F N 1.430 121.399 119.950 0.030 0.000 2.529 113 F HA 0.474 5.001 4.527 -0.000 0.000 0.365 113 F C 1.856 177.773 175.800 0.195 0.000 1.102 113 F CA 1.175 59.187 58.000 0.020 0.000 1.271 113 F CB 1.283 40.203 39.000 -0.134 0.000 1.120 113 F HN 0.011 nan 8.300 nan 0.000 0.579 114 G N 2.913 111.987 108.800 0.456 0.000 2.484 114 G HA2 0.053 4.013 3.960 0.000 0.000 0.218 114 G HA3 0.053 4.013 3.960 0.000 0.000 0.218 114 G C -0.312 175.079 174.900 0.819 0.000 1.130 114 G CA 0.475 45.919 45.100 0.574 0.000 0.784 114 G HN 0.526 nan 8.290 nan 0.000 0.543 115 F N -2.558 117.672 119.950 0.466 0.000 2.678 115 F HA 0.700 5.228 4.527 0.000 0.000 0.308 115 F C -1.409 174.455 175.800 0.107 0.000 1.118 115 F CA -2.224 56.033 58.000 0.429 0.000 0.959 115 F CB 1.156 40.507 39.000 0.585 0.000 1.305 115 F HN -0.156 nan 8.300 nan 0.000 0.443 116 V N 1.469 121.374 119.914 -0.014 0.000 2.540 116 V HA 0.511 4.631 4.120 0.000 0.000 0.302 116 V C -0.896 175.112 176.094 -0.142 0.000 1.035 116 V CA -0.611 61.481 62.300 -0.347 0.000 0.873 116 V CB 1.656 33.098 31.823 -0.636 0.000 0.992 116 V HN 0.884 nan 8.190 nan 0.000 0.428 117 E N 3.505 123.603 120.200 -0.170 0.000 2.155 117 E HA 0.561 4.911 4.350 0.000 0.000 0.264 117 E C -1.312 175.224 176.600 -0.107 0.000 0.886 117 E CA -0.456 55.905 56.400 -0.066 0.000 0.752 117 E CB 1.932 31.687 29.700 0.091 0.000 1.133 117 E HN 0.484 nan 8.360 nan 0.000 0.414 118 V N 4.433 124.286 119.914 -0.102 0.000 2.686 118 V HA 0.344 4.464 4.120 0.000 0.000 0.295 118 V C 1.459 177.526 176.094 -0.045 0.000 1.057 118 V CA 0.666 62.913 62.300 -0.088 0.000 1.012 118 V CB 0.938 32.708 31.823 -0.088 0.000 1.006 118 V HN 1.072 nan 8.190 nan 0.000 0.477 119 G N 4.041 112.806 108.800 -0.058 0.000 2.702 119 G HA2 -0.281 3.679 3.960 0.000 0.000 0.342 119 G HA3 -0.281 3.679 3.960 0.000 0.000 0.342 119 G C 0.344 175.276 174.900 0.053 0.000 1.258 119 G CA 0.620 45.701 45.100 -0.032 0.000 0.990 119 G HN 1.682 nan 8.290 nan 0.000 0.548 120 S N -2.514 113.252 115.700 0.110 0.000 2.654 120 S HA 0.277 4.747 4.470 0.000 0.000 0.319 120 S C -0.693 173.984 174.600 0.130 0.000 0.523 120 S CA -0.017 58.321 58.200 0.231 0.000 0.618 120 S CB -0.254 63.341 63.200 0.657 0.000 0.948 120 S HN 1.447 nan 8.310 nan 0.000 0.604 121 V N 4.441 124.378 119.914 0.038 0.000 2.435 121 V HA 0.764 4.884 4.120 0.000 0.000 0.290 121 V C 0.727 176.798 176.094 -0.038 0.000 1.030 121 V CA -0.395 61.907 62.300 0.005 0.000 0.881 121 V CB 1.931 33.756 31.823 0.002 0.000 0.983 121 V HN 0.881 nan 8.190 nan 0.000 0.445 122 T N 2.318 116.846 114.554 -0.044 0.000 2.925 122 T HA 0.469 4.819 4.350 0.000 0.000 0.285 122 T C -2.066 172.606 174.700 -0.047 0.000 1.021 122 T CA -2.091 59.958 62.100 -0.085 0.000 1.042 122 T CB 2.143 70.956 68.868 -0.091 0.000 1.037 122 T HN 0.336 nan 8.240 nan 0.000 0.481 123 P HA -0.111 nan 4.420 nan 0.000 0.212 123 P C 0.558 177.843 177.300 -0.025 0.000 1.178 123 P CA 1.283 64.357 63.100 -0.043 0.000 0.915 123 P CB 0.149 31.810 31.700 -0.065 0.000 0.788 124 Q N -1.208 118.574 119.800 -0.029 0.000 2.193 124 Q HA 0.350 4.691 4.340 0.000 0.000 0.246 124 Q C -2.330 173.670 176.000 0.001 0.000 0.959 124 Q CA -2.310 53.485 55.803 -0.014 0.000 0.904 124 Q CB -0.191 28.537 28.738 -0.018 0.000 1.238 124 Q HN 0.020 nan 8.270 nan 0.000 0.469 125 P HA 0.099 nan 4.420 nan 0.000 0.278 125 P C -1.175 176.144 177.300 0.033 0.000 1.238 125 P CA -0.062 63.058 63.100 0.033 0.000 0.794 125 P CB 0.530 32.245 31.700 0.026 0.000 0.955 126 Q N 0.062 119.893 119.800 0.052 0.000 2.309 126 Q HA 0.356 4.696 4.340 0.000 0.000 0.273 126 Q C -0.167 175.876 176.000 0.073 0.000 1.040 126 Q CA -0.711 55.125 55.803 0.055 0.000 0.834 126 Q CB 1.703 30.476 28.738 0.058 0.000 1.345 126 Q HN 0.269 nan 8.270 nan 0.000 0.414 127 E N 1.615 121.854 120.200 0.066 0.000 2.208 127 E HA 0.069 4.419 4.350 0.000 0.000 0.193 127 E C 0.677 177.333 176.600 0.094 0.000 0.988 127 E CA 1.082 57.525 56.400 0.072 0.000 0.828 127 E CB 0.010 29.743 29.700 0.055 0.000 0.763 127 E HN 0.897 nan 8.360 nan 0.000 0.478 128 G N 1.287 110.148 108.800 0.101 0.000 2.660 128 G HA2 -0.206 3.754 3.960 0.000 0.000 0.247 128 G HA3 -0.206 3.754 3.960 0.000 0.000 0.247 128 G C -0.563 174.395 174.900 0.097 0.000 1.328 128 G CA -0.529 44.646 45.100 0.125 0.000 0.884 128 G HN 0.107 nan 8.290 nan 0.000 0.531 129 N N 2.087 120.844 118.700 0.095 0.000 2.453 129 N HA 0.378 5.118 4.740 0.000 0.000 0.253 129 N C -1.823 173.712 175.510 0.042 0.000 1.252 129 N CA -0.253 52.834 53.050 0.061 0.000 0.917 129 N CB 0.346 38.863 38.487 0.051 0.000 1.117 129 N HN 0.552 nan 8.380 nan 0.000 0.442 130 P HA 0.122 nan 4.420 nan 0.000 0.271 130 P C -0.306 176.998 177.300 0.006 0.000 1.218 130 P CA -0.020 63.094 63.100 0.022 0.000 0.780 130 P CB 1.024 32.740 31.700 0.026 0.000 0.901 131 R N 2.356 122.850 120.500 -0.009 0.000 2.560 131 R HA 0.419 4.759 4.340 0.000 0.000 0.270 131 R C -1.450 174.848 176.300 -0.003 0.000 1.074 131 R CA -1.485 54.590 56.100 -0.041 0.000 1.140 131 R CB -0.590 29.677 30.300 -0.056 0.000 1.073 131 R HN 0.504 nan 8.270 nan 0.000 0.527 132 P HA 0.119 nan 4.420 nan 0.000 0.275 132 P C -0.540 176.657 177.300 -0.171 0.000 1.228 132 P CA -0.292 62.733 63.100 -0.125 0.000 0.786 132 P CB 0.811 32.467 31.700 -0.073 0.000 0.927 133 R N -0.014 120.204 120.500 -0.471 0.000 2.538 133 R HA 0.381 4.721 4.340 0.000 0.000 0.372 133 R C -0.742 175.113 176.300 -0.742 0.000 0.950 133 R CA -0.336 55.505 56.100 -0.431 0.000 1.168 133 R CB 0.221 30.332 30.300 -0.316 0.000 1.542 133 R HN 0.184 nan 8.270 nan 0.000 0.536 134 V N 1.852 121.087 119.914 -1.131 0.000 2.577 134 V HA 0.553 4.673 4.120 0.000 0.000 0.303 134 V C -1.295 174.144 176.094 -1.093 0.000 1.042 134 V CA -0.665 61.121 62.300 -0.855 0.000 0.872 134 V CB 1.486 32.976 31.823 -0.556 0.000 0.998 134 V HN 0.084 nan 8.190 nan 0.000 0.423 135 F N 2.385 122.278 119.950 -0.096 0.000 2.556 135 F HA 0.653 5.180 4.527 0.000 0.000 0.314 135 F C 0.136 175.921 175.800 -0.025 0.000 1.106 135 F CA -0.750 57.218 58.000 -0.054 0.000 0.911 135 F CB 1.961 40.934 39.000 -0.045 0.000 1.190 135 F HN 0.302 nan 8.300 nan 0.000 0.448 136 R N 2.190 122.782 120.500 0.153 0.000 2.312 136 R HA 0.661 5.001 4.340 0.000 0.000 0.311 136 R C -1.478 174.925 176.300 0.172 0.000 1.004 136 R CA -0.687 55.501 56.100 0.146 0.000 0.902 136 R CB 0.780 31.140 30.300 0.100 0.000 1.073 136 R HN 0.643 nan 8.270 nan 0.000 0.457 137 L N 8.134 129.480 121.223 0.205 0.000 2.502 137 L HA 0.336 4.676 4.340 0.000 0.000 0.247 137 L C -1.958 174.956 176.870 0.073 0.000 1.180 137 L CA -1.831 53.077 54.840 0.112 0.000 0.956 137 L CB 1.527 43.624 42.059 0.063 0.000 1.282 137 L HN 0.554 nan 8.230 nan 0.000 0.470 138 P HA -0.187 nan 4.420 nan 0.000 0.214 138 P C 1.005 178.185 177.300 -0.200 0.000 1.163 138 P CA 1.304 64.397 63.100 -0.011 0.000 0.889 138 P CB 0.436 32.195 31.700 0.098 0.000 0.790 139 E N -0.648 119.490 120.200 -0.102 0.000 2.267 139 E HA -0.149 4.201 4.350 0.000 0.000 0.197 139 E C 1.170 177.686 176.600 -0.141 0.000 0.998 139 E CA 1.123 57.458 56.400 -0.109 0.000 0.830 139 E CB -0.719 28.944 29.700 -0.061 0.000 0.751 139 E HN 0.419 nan 8.360 nan 0.000 0.491 140 D N -0.396 119.912 120.400 -0.154 0.000 2.369 140 D HA 0.013 4.653 4.640 0.000 0.000 0.211 140 D C -0.106 176.051 176.300 -0.237 0.000 1.077 140 D CA 0.070 53.984 54.000 -0.145 0.000 0.842 140 D CB 0.380 41.132 40.800 -0.080 0.000 0.947 140 D HN 0.022 nan 8.370 nan 0.000 0.509 141 Q N -0.360 119.155 119.800 -0.474 0.000 2.475 141 Q HA -0.180 4.160 4.340 0.000 0.000 0.280 141 Q C -0.429 175.345 176.000 -0.378 0.000 1.234 141 Q CA 0.783 56.070 55.803 -0.860 0.000 0.873 141 Q CB -1.451 26.988 28.738 -0.499 0.000 1.256 141 Q HN 0.411 nan 8.270 nan 0.000 0.475 142 A N -1.098 121.646 122.820 -0.126 0.000 2.485 142 A HA 0.943 5.263 4.320 0.000 0.000 0.292 142 A C -0.697 177.026 177.584 0.231 0.000 1.147 142 A CA -0.438 51.657 52.037 0.097 0.000 0.750 142 A CB 1.945 20.956 19.000 0.017 0.000 1.331 142 A HN 0.161 nan 8.150 nan 0.000 0.419 143 V N 0.014 120.005 119.914 0.128 0.000 3.159 143 V HA 0.587 4.707 4.120 0.000 0.000 0.308 143 V C -1.042 175.080 176.094 0.047 0.000 1.190 143 V CA -0.343 62.004 62.300 0.079 0.000 1.037 143 V CB 2.125 33.930 31.823 -0.030 0.000 1.060 143 V HN 0.746 nan 8.190 nan 0.000 0.437 144 I N 2.831 123.448 120.570 0.077 0.000 2.512 144 I HA 0.450 4.620 4.170 0.000 0.000 0.287 144 I C -1.042 175.144 176.117 0.115 0.000 1.069 144 I CA -0.399 60.961 61.300 0.100 0.000 1.056 144 I CB 2.140 40.221 38.000 0.136 0.000 1.229 144 I HN 0.947 nan 8.210 nan 0.000 0.429 145 N N 4.982 123.707 118.700 0.041 0.000 2.262 145 N HA 0.679 5.419 4.740 0.000 0.000 0.295 145 N C -0.662 174.851 175.510 0.004 0.000 1.161 145 N CA -1.018 52.016 53.050 -0.027 0.000 0.767 145 N CB 1.704 40.163 38.487 -0.048 0.000 1.499 145 N HN 0.600 nan 8.380 nan 0.000 0.476 146 R N 0.730 121.207 120.500 -0.039 0.000 2.648 146 R HA 0.242 4.582 4.340 0.000 0.000 0.341 146 R C -0.582 175.708 176.300 -0.017 0.000 1.154 146 R CA -0.617 55.484 56.100 0.002 0.000 1.228 146 R CB -0.888 29.444 30.300 0.053 0.000 1.311 146 R HN 0.454 nan 8.270 nan 0.000 0.659 147 Y N 1.694 121.961 120.300 -0.055 0.000 2.139 147 Y HA -0.142 4.408 4.550 -0.000 0.000 0.282 147 Y C 2.098 177.972 175.900 -0.043 0.000 1.179 147 Y CA 2.551 60.617 58.100 -0.056 0.000 1.161 147 Y CB -0.126 38.289 38.460 -0.074 0.000 0.970 147 Y HN 0.715 nan 8.280 nan 0.000 0.511 148 G N -1.691 107.160 108.800 0.085 0.000 2.149 148 G HA2 -0.297 3.663 3.960 0.000 0.000 0.235 148 G HA3 -0.297 3.663 3.960 0.000 0.000 0.235 148 G C 0.162 175.174 174.900 0.187 0.000 1.018 148 G CA -0.203 44.951 45.100 0.090 0.000 0.728 148 G HN 0.348 nan 8.290 nan 0.000 0.508 149 F N -0.807 119.209 119.950 0.110 0.000 2.985 149 F HA -0.181 4.346 4.527 -0.000 0.000 0.303 149 F C 0.914 176.724 175.800 0.017 0.000 0.976 149 F CA 0.250 58.278 58.000 0.046 0.000 1.013 149 F CB -2.285 36.742 39.000 0.046 0.000 1.060 149 F HN 0.732 nan 8.300 nan 0.000 0.780 150 N N 0.606 119.379 118.700 0.121 0.000 2.438 150 N HA 0.343 5.083 4.740 0.000 0.000 0.267 150 N C -0.003 175.506 175.510 -0.001 0.000 1.222 150 N CA 0.454 53.543 53.050 0.065 0.000 0.930 150 N CB 1.869 40.382 38.487 0.043 0.000 1.083 150 N HN 0.341 nan 8.380 nan 0.000 0.476 151 S N 1.145 116.869 115.700 0.040 0.000 2.546 151 S HA 0.282 4.752 4.470 0.000 0.000 0.274 151 S C 0.244 174.902 174.600 0.096 0.000 1.121 151 S CA -0.732 57.472 58.200 0.007 0.000 0.887 151 S CB 0.919 64.143 63.200 0.040 0.000 1.094 151 S HN 0.648 nan 8.310 nan 0.000 0.474 152 H N 2.064 121.118 119.070 -0.025 0.000 2.436 152 H HA 0.326 4.882 4.556 0.000 0.000 0.294 152 H C 1.232 176.549 175.328 -0.019 0.000 1.048 152 H CA 0.321 56.353 56.048 -0.026 0.000 1.353 152 H CB 0.272 30.014 29.762 -0.033 0.000 1.414 152 H HN 0.975 nan 8.280 nan 0.000 0.536 153 G N -0.564 108.300 108.800 0.108 0.000 2.515 153 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 153 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 153 G C 0.233 175.158 174.900 0.041 0.000 1.274 153 G CA -0.401 44.729 45.100 0.050 0.000 0.874 153 G HN 0.124 nan 8.290 nan 0.000 0.631 154 L N 0.493 121.729 121.223 0.021 0.000 2.017 154 L HA -0.116 4.224 4.340 0.000 0.000 0.208 154 L C 3.185 180.074 176.870 0.032 0.000 1.073 154 L CA 2.240 57.093 54.840 0.021 0.000 0.745 154 L CB -0.720 41.346 42.059 0.011 0.000 0.894 154 L HN 0.674 nan 8.230 nan 0.000 0.432 155 S N -0.390 115.325 115.700 0.026 0.000 2.359 155 S HA -0.202 4.268 4.470 0.000 0.000 0.223 155 S C 1.991 176.624 174.600 0.055 0.000 1.039 155 S CA 1.641 59.859 58.200 0.030 0.000 1.042 155 S CB -0.395 62.808 63.200 0.006 0.000 0.915 155 S HN 0.182 nan 8.310 nan 0.000 0.439 156 V N 1.297 121.240 119.914 0.048 0.000 2.295 156 V HA -0.134 3.986 4.120 0.000 0.000 0.246 156 V C 2.323 178.485 176.094 0.112 0.000 1.049 156 V CA 1.530 63.873 62.300 0.071 0.000 1.024 156 V CB -0.768 31.088 31.823 0.055 0.000 0.648 156 V HN 0.345 nan 8.190 nan 0.000 0.447 157 V N -0.091 119.875 119.914 0.087 0.000 2.407 157 V HA -0.247 3.873 4.120 0.000 0.000 0.248 157 V C 2.526 178.649 176.094 0.048 0.000 1.055 157 V CA 2.138 64.474 62.300 0.059 0.000 1.049 157 V CB -0.583 31.256 31.823 0.028 0.000 0.662 157 V HN 0.640 nan 8.190 nan 0.000 0.455 158 E N -0.029 120.203 120.200 0.054 0.000 2.077 158 E HA -0.296 4.054 4.350 0.000 0.000 0.193 158 E C 2.192 178.820 176.600 0.046 0.000 0.989 158 E CA 1.850 58.273 56.400 0.040 0.000 0.800 158 E CB -0.142 29.583 29.700 0.042 0.000 0.746 158 E HN 0.803 nan 8.360 nan 0.000 0.452 159 H N 0.584 119.655 119.070 0.002 0.000 2.290 159 H HA -0.045 4.511 4.556 0.000 0.000 0.298 159 H C 2.284 177.613 175.328 0.002 0.000 1.087 159 H CA 2.316 58.364 56.048 0.000 0.000 1.291 159 H CB 0.069 29.829 29.762 -0.003 0.000 1.369 159 H HN 0.011 nan 8.280 nan 0.000 0.492 160 R N -0.198 120.317 120.500 0.025 0.000 2.080 160 R HA -0.109 4.231 4.340 0.000 0.000 0.236 160 R C 2.605 178.866 176.300 -0.064 0.000 1.137 160 R CA 1.755 57.842 56.100 -0.021 0.000 0.943 160 R CB -0.371 29.956 30.300 0.045 0.000 0.846 160 R HN 0.343 nan 8.270 nan 0.000 0.431 161 L N 0.110 121.310 121.223 -0.038 0.000 2.131 161 L HA -0.156 4.184 4.340 0.000 0.000 0.210 161 L C 2.546 179.382 176.870 -0.056 0.000 1.092 161 L CA 1.265 56.083 54.840 -0.037 0.000 0.759 161 L CB -0.391 41.654 42.059 -0.024 0.000 0.903 161 L HN 0.213 nan 8.230 nan 0.000 0.435 162 R N -0.028 120.422 120.500 -0.084 0.000 2.115 162 R HA -0.068 4.272 4.340 0.000 0.000 0.230 162 R C 2.375 178.607 176.300 -0.114 0.000 1.111 162 R CA 1.111 57.157 56.100 -0.090 0.000 0.976 162 R CB -0.311 29.933 30.300 -0.094 0.000 0.870 162 R HN 0.312 nan 8.270 nan 0.000 0.445 163 A N 1.834 124.550 122.820 -0.174 0.000 2.070 163 A HA -0.180 4.140 4.320 0.000 0.000 0.220 163 A C 1.778 179.315 177.584 -0.077 0.000 1.159 163 A CA 1.329 53.273 52.037 -0.154 0.000 0.656 163 A CB -0.255 18.627 19.000 -0.197 0.000 0.800 163 A HN 0.406 nan 8.150 nan 0.000 0.453 164 R N -0.843 119.623 120.500 -0.057 0.000 2.543 164 R HA 0.263 4.603 4.340 0.000 0.000 0.323 164 R C 1.466 177.753 176.300 -0.022 0.000 1.002 164 R CA 0.446 56.530 56.100 -0.027 0.000 1.106 164 R CB -0.506 29.790 30.300 -0.007 0.000 1.280 164 R HN 0.509 nan 8.270 nan 0.000 0.549 165 Q N 1.758 121.539 119.800 -0.033 0.000 2.173 165 Q HA -0.278 4.062 4.340 0.000 0.000 0.208 165 Q C 0.986 176.972 176.000 -0.023 0.000 0.989 165 Q CA 2.480 58.267 55.803 -0.027 0.000 0.872 165 Q CB 0.086 28.806 28.738 -0.030 0.000 0.909 165 Q HN 0.475 nan 8.270 nan 0.000 0.420 166 Q N 0.670 120.455 119.800 -0.024 0.000 2.046 166 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 166 Q C 1.846 177.832 176.000 -0.024 0.000 0.975 166 Q CA 1.746 57.536 55.803 -0.022 0.000 0.836 166 Q CB -0.319 28.408 28.738 -0.019 0.000 0.896 166 Q HN 0.327 nan 8.270 nan 0.000 0.428 167 K N 0.293 120.681 120.400 -0.021 0.000 2.057 167 K HA -0.251 4.069 4.320 0.000 0.000 0.207 167 K C 2.204 178.782 176.600 -0.037 0.000 1.049 167 K CA 1.445 57.718 56.287 -0.023 0.000 0.931 167 K CB 0.036 32.531 32.500 -0.008 0.000 0.714 167 K HN 0.100 nan 8.250 nan 0.000 0.440 168 Q N 0.567 120.351 119.800 -0.027 0.000 2.119 168 Q HA -0.055 4.285 4.340 0.000 0.000 0.201 168 Q C 1.684 177.647 176.000 -0.061 0.000 0.972 168 Q CA 1.795 57.576 55.803 -0.037 0.000 0.847 168 Q CB -0.327 28.408 28.738 -0.005 0.000 0.903 168 Q HN 0.399 nan 8.270 nan 0.000 0.433 169 A N 0.075 122.869 122.820 -0.044 0.000 1.883 169 A HA -0.276 4.044 4.320 0.000 0.000 0.217 169 A C 2.080 179.633 177.584 -0.051 0.000 1.186 169 A CA 1.920 53.933 52.037 -0.040 0.000 0.624 169 A CB -0.832 18.153 19.000 -0.026 0.000 0.822 169 A HN 0.491 nan 8.150 nan 0.000 0.444 170 Q N -0.007 119.760 119.800 -0.055 0.000 2.046 170 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 170 Q C 1.876 177.818 176.000 -0.096 0.000 0.975 170 Q CA 1.764 57.531 55.803 -0.061 0.000 0.836 170 Q CB -0.565 28.142 28.738 -0.052 0.000 0.896 170 Q HN 0.648 nan 8.270 nan 0.000 0.428 171 L N -0.337 120.804 121.223 -0.137 0.000 1.990 171 L HA -0.248 4.092 4.340 0.000 0.000 0.213 171 L C 2.388 179.126 176.870 -0.220 0.000 1.072 171 L CA 1.892 56.589 54.840 -0.238 0.000 0.755 171 L CB -1.041 40.793 42.059 -0.376 0.000 0.889 171 L HN 0.280 nan 8.230 nan 0.000 0.432 172 T N -0.047 114.403 114.554 -0.174 0.000 2.665 172 T HA -0.256 4.094 4.350 0.000 0.000 0.268 172 T C 1.959 176.596 174.700 -0.106 0.000 1.035 172 T CA 1.533 63.538 62.100 -0.157 0.000 1.151 172 T CB -0.385 68.412 68.868 -0.118 0.000 0.862 172 T HN 0.481 nan 8.240 nan 0.000 0.438 173 A N 1.451 124.228 122.820 -0.071 0.000 2.024 173 A HA -0.144 4.176 4.320 0.000 0.000 0.220 173 A C 1.892 179.445 177.584 -0.052 0.000 1.164 173 A CA 1.517 53.527 52.037 -0.044 0.000 0.643 173 A CB -0.397 18.582 19.000 -0.035 0.000 0.806 173 A HN 0.356 nan 8.150 nan 0.000 0.451 174 D N -1.166 119.188 120.400 -0.078 0.000 2.325 174 D HA 0.287 4.927 4.640 0.000 0.000 0.225 174 D C 1.100 177.358 176.300 -0.071 0.000 1.096 174 D CA 0.938 54.897 54.000 -0.069 0.000 0.844 174 D CB -0.060 40.693 40.800 -0.080 0.000 0.925 174 D HN 0.564 nan 8.370 nan 0.000 0.513 175 G N 1.079 109.824 108.800 -0.093 0.000 2.171 175 G HA2 -0.256 3.704 3.960 0.000 0.000 0.238 175 G HA3 -0.256 3.704 3.960 0.000 0.000 0.238 175 G C 0.248 175.081 174.900 -0.111 0.000 1.039 175 G CA -0.253 44.788 45.100 -0.098 0.000 0.759 175 G HN 0.367 nan 8.290 nan 0.000 0.501 176 L N 0.317 121.431 121.223 -0.182 0.000 2.594 176 L HA 0.306 4.646 4.340 0.000 0.000 0.245 176 L C -2.265 174.511 176.870 -0.157 0.000 1.460 176 L CA -1.980 52.763 54.840 -0.160 0.000 0.865 176 L CB 1.674 43.449 42.059 -0.472 0.000 1.131 176 L HN -0.084 nan 8.230 nan 0.000 0.506 177 P HA 0.078 nan 4.420 nan 0.000 0.270 177 P C -0.850 176.514 177.300 0.107 0.000 1.223 177 P CA -0.252 62.713 63.100 -0.226 0.000 0.785 177 P CB 0.818 32.148 31.700 -0.617 0.000 0.923 178 L N 1.466 122.668 121.223 -0.035 0.000 2.341 178 L HA 0.771 5.111 4.340 0.000 0.000 0.278 178 L C -0.147 176.504 176.870 -0.365 0.000 1.005 178 L CA -0.152 54.663 54.840 -0.042 0.000 0.818 178 L CB 1.223 43.271 42.059 -0.018 0.000 1.259 178 L HN 0.461 nan 8.230 nan 0.000 0.418 179 G N 5.283 113.762 108.800 -0.535 0.000 2.432 179 G HA2 0.698 4.658 3.960 0.000 0.000 0.331 179 G HA3 0.698 4.658 3.960 0.000 0.000 0.331 179 G C -1.240 173.375 174.900 -0.475 0.000 1.170 179 G CA -0.536 43.826 45.100 -1.229 0.000 0.943 179 G HN 0.597 nan 8.290 nan 0.000 0.483 180 I N 1.715 122.085 120.570 -0.333 0.000 2.447 180 I HA 0.218 4.388 4.170 0.000 0.000 0.287 180 I C -0.760 175.352 176.117 -0.009 0.000 1.023 180 I CA -0.940 60.290 61.300 -0.116 0.000 1.083 180 I CB 2.153 40.104 38.000 -0.082 0.000 1.245 180 I HN 0.338 nan 8.210 nan 0.000 0.434 181 N N 7.997 126.717 118.700 0.034 0.000 2.414 181 N HA 0.370 5.110 4.740 0.000 0.000 0.256 181 N C -1.126 174.428 175.510 0.072 0.000 1.029 181 N CA -0.255 52.847 53.050 0.086 0.000 0.948 181 N CB 1.029 39.588 38.487 0.121 0.000 1.102 181 N HN 0.539 nan 8.380 nan 0.000 0.496 182 L N 2.561 123.825 121.223 0.069 0.000 2.276 182 L HA 0.503 4.843 4.340 0.000 0.000 0.286 182 L C 1.263 178.214 176.870 0.135 0.000 1.061 182 L CA -0.692 54.203 54.840 0.092 0.000 0.807 182 L CB 1.454 43.591 42.059 0.131 0.000 1.177 182 L HN 0.477 nan 8.230 nan 0.000 0.429 183 G N 2.662 111.474 108.800 0.020 0.000 2.938 183 G HA2 0.710 4.670 3.960 0.000 0.000 0.258 183 G HA3 0.710 4.670 3.960 0.000 0.000 0.258 183 G C -1.272 173.491 174.900 -0.227 0.000 1.356 183 G CA -0.553 44.435 45.100 -0.187 0.000 1.052 183 G HN 0.627 nan 8.290 nan 0.000 0.550 184 K N -0.970 119.165 120.400 -0.441 0.000 2.477 184 K HA 0.452 4.772 4.320 0.000 0.000 0.255 184 K C -1.040 175.385 176.600 -0.290 0.000 0.952 184 K CA -0.910 55.114 56.287 -0.439 0.000 0.826 184 K CB 1.912 34.046 32.500 -0.609 0.000 1.331 184 K HN 0.374 nan 8.250 nan 0.000 0.437 185 N N 1.225 119.808 118.700 -0.196 0.000 2.508 185 N HA 0.008 4.748 4.740 0.000 0.000 0.264 185 N C 0.553 176.026 175.510 -0.060 0.000 1.216 185 N CA -0.345 52.645 53.050 -0.100 0.000 0.943 185 N CB 1.141 39.585 38.487 -0.071 0.000 1.113 185 N HN 0.673 nan 8.380 nan 0.000 0.447 186 K N 0.283 120.683 120.400 -0.001 0.000 2.063 186 K HA -0.176 4.144 4.320 0.000 0.000 0.208 186 K C 1.186 177.791 176.600 0.008 0.000 1.048 186 K CA 1.730 58.034 56.287 0.028 0.000 0.928 186 K CB -0.073 32.462 32.500 0.058 0.000 0.713 186 K HN 0.787 nan 8.250 nan 0.000 0.442 187 T N -2.155 112.396 114.554 -0.004 0.000 3.060 187 T HA 0.088 4.438 4.350 0.000 0.000 0.249 187 T C 0.797 175.482 174.700 -0.025 0.000 1.079 187 T CA -0.176 61.919 62.100 -0.008 0.000 1.013 187 T CB 0.255 69.121 68.868 -0.003 0.000 0.975 187 T HN 0.087 nan 8.240 nan 0.000 0.518 188 S N 0.969 116.642 115.700 -0.045 0.000 2.558 188 S HA 0.006 4.476 4.470 0.000 0.000 0.287 188 S C 1.088 175.656 174.600 -0.054 0.000 1.321 188 S CA -0.071 58.091 58.200 -0.063 0.000 1.048 188 S CB 0.620 63.756 63.200 -0.108 0.000 0.844 188 S HN 0.559 nan 8.310 nan 0.000 0.512 189 E N 1.305 121.476 120.200 -0.048 0.000 2.216 189 E HA 0.056 4.406 4.350 0.000 0.000 0.192 189 E C -0.241 176.333 176.600 -0.043 0.000 0.973 189 E CA 0.283 56.661 56.400 -0.037 0.000 0.851 189 E CB 0.272 29.955 29.700 -0.028 0.000 0.804 189 E HN 0.598 nan 8.360 nan 0.000 0.477 190 D N -0.269 120.096 120.400 -0.057 0.000 2.460 190 D HA 0.240 4.880 4.640 0.000 0.000 0.232 190 D C 0.436 176.676 176.300 -0.099 0.000 1.079 190 D CA -0.156 53.810 54.000 -0.056 0.000 0.864 190 D CB 1.337 42.112 40.800 -0.042 0.000 1.048 190 D HN 0.035 nan 8.370 nan 0.000 0.523 191 A N 3.771 126.531 122.820 -0.100 0.000 1.865 191 A HA -0.146 4.174 4.320 0.000 0.000 0.217 191 A C 2.113 179.580 177.584 -0.196 0.000 1.191 191 A CA 2.075 53.990 52.037 -0.202 0.000 0.623 191 A CB -0.591 18.376 19.000 -0.055 0.000 0.826 191 A HN 0.610 nan 8.150 nan 0.000 0.444 192 A N -0.332 122.499 122.820 0.019 0.000 1.908 192 A HA 0.109 4.429 4.320 0.000 0.000 0.218 192 A C 2.500 180.113 177.584 0.047 0.000 1.181 192 A CA 2.304 54.411 52.037 0.117 0.000 0.627 192 A CB -1.018 18.043 19.000 0.101 0.000 0.818 192 A HN 1.157 nan 8.150 nan 0.000 0.445 193 A N -0.313 122.496 122.820 -0.018 0.000 1.930 193 A HA -0.150 4.170 4.320 0.000 0.000 0.217 193 A C 1.792 179.340 177.584 -0.060 0.000 1.175 193 A CA 1.945 53.967 52.037 -0.026 0.000 0.627 193 A CB -0.559 18.420 19.000 -0.035 0.000 0.815 193 A HN 0.453 nan 8.150 nan 0.000 0.443 194 D N -1.272 119.035 120.400 -0.156 0.000 2.084 194 D HA -0.130 4.510 4.640 0.000 0.000 0.194 194 D C 1.716 177.924 176.300 -0.154 0.000 0.990 194 D CA 1.433 55.300 54.000 -0.221 0.000 0.826 194 D CB -0.372 40.186 40.800 -0.403 0.000 0.971 194 D HN 0.535 nan 8.370 nan 0.000 0.453 195 Y N 1.099 121.383 120.300 -0.027 0.000 2.145 195 Y HA -0.051 4.499 4.550 0.000 0.000 0.286 195 Y C 2.455 178.351 175.900 -0.008 0.000 1.145 195 Y CA 0.757 58.845 58.100 -0.021 0.000 1.148 195 Y CB -1.115 37.338 38.460 -0.011 0.000 0.981 195 Y HN -0.080 nan 8.280 nan 0.000 0.507 196 A N 0.239 123.152 122.820 0.155 0.000 1.917 196 A HA -0.319 4.001 4.320 0.000 0.000 0.219 196 A C 2.224 179.842 177.584 0.058 0.000 1.182 196 A CA 2.099 54.190 52.037 0.090 0.000 0.633 196 A CB -0.917 18.122 19.000 0.064 0.000 0.819 196 A HN 0.578 nan 8.150 nan 0.000 0.448 197 E N -0.515 119.706 120.200 0.035 0.000 2.153 197 E HA -0.087 4.263 4.350 0.000 0.000 0.194 197 E C 1.932 178.548 176.600 0.027 0.000 0.988 197 E CA 1.123 57.534 56.400 0.018 0.000 0.811 197 E CB -0.477 29.220 29.700 -0.005 0.000 0.746 197 E HN 0.493 nan 8.360 nan 0.000 0.466 198 G N 0.351 109.178 108.800 0.045 0.000 2.408 198 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 198 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 198 G C 1.627 176.556 174.900 0.049 0.000 1.150 198 G CA 0.725 45.855 45.100 0.050 0.000 0.776 198 G HN 0.226 nan 8.290 nan 0.000 0.542 199 V N 0.676 120.625 119.914 0.060 0.000 2.358 199 V HA -0.157 3.963 4.120 0.000 0.000 0.246 199 V C 2.937 179.053 176.094 0.036 0.000 1.047 199 V CA 1.897 64.226 62.300 0.049 0.000 1.035 199 V CB -0.432 31.423 31.823 0.054 0.000 0.658 199 V HN 0.312 nan 8.190 nan 0.000 0.452 200 R N -0.379 120.140 120.500 0.032 0.000 2.075 200 R HA -0.117 4.223 4.340 0.000 0.000 0.232 200 R C 2.373 178.685 176.300 0.020 0.000 1.126 200 R CA 1.915 58.030 56.100 0.024 0.000 0.963 200 R CB -0.660 29.653 30.300 0.021 0.000 0.858 200 R HN 0.478 nan 8.270 nan 0.000 0.435 201 T N 0.973 115.539 114.554 0.020 0.000 2.896 201 T HA 0.056 4.406 4.350 0.000 0.000 0.263 201 T C 1.656 176.365 174.700 0.015 0.000 1.050 201 T CA 0.854 62.965 62.100 0.017 0.000 1.140 201 T CB 0.144 69.022 68.868 0.016 0.000 0.877 201 T HN 0.124 nan 8.240 nan 0.000 0.457 202 L N 0.077 121.309 121.223 0.016 0.000 2.731 202 L HA 0.358 4.698 4.340 0.000 0.000 0.240 202 L C 2.647 179.521 176.870 0.007 0.000 1.120 202 L CA 0.029 54.874 54.840 0.008 0.000 0.913 202 L CB -0.232 41.830 42.059 0.005 0.000 1.213 202 L HN 0.270 nan 8.230 nan 0.000 0.515 203 G N 1.933 110.744 108.800 0.017 0.000 2.440 203 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 203 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 203 G C -0.770 174.141 174.900 0.018 0.000 1.154 203 G CA 0.737 45.850 45.100 0.022 0.000 0.767 203 G HN 0.287 nan 8.290 nan 0.000 0.552 204 P HA 0.032 nan 4.420 nan 0.000 0.222 204 P C 1.529 178.831 177.300 0.003 0.000 1.147 204 P CA 0.691 63.798 63.100 0.011 0.000 0.790 204 P CB 0.014 31.719 31.700 0.008 0.000 0.780 205 L N -2.680 118.541 121.223 -0.004 0.000 2.554 205 L HA 0.241 4.581 4.340 0.000 0.000 0.225 205 L C 1.107 177.958 176.870 -0.032 0.000 1.104 205 L CA -0.215 54.615 54.840 -0.017 0.000 0.866 205 L CB -0.219 41.829 42.059 -0.019 0.000 1.047 205 L HN -0.171 nan 8.230 nan 0.000 0.468 206 A N -0.752 122.049 122.820 -0.032 0.000 2.303 206 A HA 0.305 4.625 4.320 0.000 0.000 0.317 206 A C 0.230 177.783 177.584 -0.052 0.000 1.149 206 A CA -0.492 51.504 52.037 -0.069 0.000 0.822 206 A CB 0.580 19.538 19.000 -0.070 0.000 1.131 206 A HN 0.045 nan 8.150 nan 0.000 0.493 207 D N -0.737 119.581 120.400 -0.136 0.000 2.240 207 D HA 0.113 4.753 4.640 0.000 0.000 0.206 207 D C -0.337 176.018 176.300 0.090 0.000 0.963 207 D CA 1.829 55.732 54.000 -0.161 0.000 0.863 207 D CB 0.156 40.645 40.800 -0.519 0.000 0.973 207 D HN 0.628 nan 8.370 nan 0.000 0.501 208 Y N -1.188 119.129 120.300 0.027 0.000 2.581 208 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 208 Y C -1.777 174.159 175.900 0.059 0.000 1.108 208 Y CA -1.345 56.800 58.100 0.075 0.000 1.033 208 Y CB 0.638 39.162 38.460 0.106 0.000 1.318 208 Y HN -0.336 nan 8.280 nan 0.000 0.459 209 L N 3.042 124.450 121.223 0.308 0.000 2.333 209 L HA 0.881 5.221 4.340 0.000 0.000 0.269 209 L C -1.080 175.940 176.870 0.251 0.000 1.010 209 L CA -1.535 53.417 54.840 0.188 0.000 0.818 209 L CB 2.246 44.364 42.059 0.097 0.000 1.306 209 L HN 0.611 nan 8.230 nan 0.000 0.430 210 V N 2.311 122.328 119.914 0.171 0.000 2.577 210 V HA 0.397 4.517 4.120 0.000 0.000 0.303 210 V C -0.332 175.770 176.094 0.014 0.000 1.042 210 V CA -0.651 61.724 62.300 0.127 0.000 0.872 210 V CB 2.252 34.192 31.823 0.196 0.000 0.998 210 V HN 0.391 nan 8.190 nan 0.000 0.423 211 V N 4.308 124.178 119.914 -0.074 0.000 2.427 211 V HA 0.456 4.576 4.120 0.000 0.000 0.286 211 V C 0.106 176.101 176.094 -0.165 0.000 1.034 211 V CA -0.669 61.474 62.300 -0.261 0.000 0.893 211 V CB 1.758 33.333 31.823 -0.412 0.000 0.982 211 V HN 0.856 nan 8.190 nan 0.000 0.452 212 N N 2.305 120.929 118.700 -0.127 0.000 2.493 212 N HA 0.589 5.329 4.740 0.000 0.000 0.275 212 N C 0.131 175.654 175.510 0.021 0.000 1.186 212 N CA -0.235 52.833 53.050 0.030 0.000 0.978 212 N CB 1.793 40.395 38.487 0.192 0.000 1.184 212 N HN 0.605 nan 8.380 nan 0.000 0.487 213 V N -2.346 117.610 119.914 0.071 0.000 4.235 213 V HA 0.268 4.388 4.120 0.000 0.000 0.562 213 V C 0.311 176.459 176.094 0.089 0.000 1.869 213 V CA 0.084 62.429 62.300 0.076 0.000 2.334 213 V CB -0.509 31.334 31.823 0.034 0.000 1.069 213 V HN 0.613 nan 8.190 nan 0.000 0.558 214 S N -1.639 114.131 115.700 0.115 0.000 2.679 214 S HA 0.277 4.747 4.470 0.000 0.000 0.258 214 S C 0.814 175.483 174.600 0.115 0.000 1.068 214 S CA 0.597 58.858 58.200 0.102 0.000 1.115 214 S CB 0.480 63.730 63.200 0.083 0.000 1.078 214 S HN 0.887 nan 8.310 nan 0.000 0.603 215 S N 3.861 119.665 115.700 0.173 0.000 2.544 215 S HA 0.337 4.807 4.470 0.000 0.000 0.290 215 S C -1.904 172.750 174.600 0.091 0.000 1.276 215 S CA -0.640 57.639 58.200 0.132 0.000 1.075 215 S CB -0.298 63.054 63.200 0.254 0.000 0.849 215 S HN 0.305 nan 8.310 nan 0.000 0.494 226 G N 0.440 109.266 108.800 0.042 0.000 3.211 226 G HA2 0.341 4.301 3.960 0.000 0.000 0.262 226 G HA3 0.341 4.301 3.960 0.000 0.000 0.262 226 G C -0.094 174.824 174.900 0.029 0.000 1.352 226 G CA -0.540 44.580 45.100 0.034 0.000 1.004 226 G HN 0.502 nan 8.290 nan 0.000 0.559 227 K N -1.071 119.339 120.400 0.018 0.000 2.283 227 K HA -0.043 4.277 4.320 0.000 0.000 0.202 227 K C 2.133 178.727 176.600 -0.009 0.000 1.048 227 K CA 1.715 58.003 56.287 0.002 0.000 0.948 227 K CB -0.146 32.351 32.500 -0.005 0.000 0.742 227 K HN 0.399 nan 8.250 nan 0.000 0.458 228 T N 0.506 115.068 114.554 0.013 0.000 2.852 228 T HA -0.040 4.310 4.350 0.000 0.000 0.256 228 T C 1.306 176.065 174.700 0.098 0.000 1.038 228 T CA 0.960 63.070 62.100 0.017 0.000 1.141 228 T CB -0.004 68.912 68.868 0.079 0.000 0.869 228 T HN 0.324 nan 8.240 nan 0.000 0.439 229 E N 0.499 120.775 120.200 0.127 0.000 2.153 229 E HA -0.076 4.274 4.350 0.000 0.000 0.194 229 E C 1.990 178.659 176.600 0.116 0.000 0.988 229 E CA 0.582 57.074 56.400 0.153 0.000 0.811 229 E CB -0.106 29.654 29.700 0.101 0.000 0.746 229 E HN 0.199 nan 8.360 nan 0.000 0.466 230 L N 0.978 122.238 121.223 0.061 0.000 2.072 230 L HA -0.106 4.234 4.340 0.000 0.000 0.205 230 L C 2.281 179.158 176.870 0.011 0.000 1.079 230 L CA 1.663 56.525 54.840 0.037 0.000 0.752 230 L CB -0.258 41.810 42.059 0.016 0.000 0.906 230 L HN -0.097 nan 8.230 nan 0.000 0.436 231 R N -1.644 118.831 120.500 -0.042 0.000 2.096 231 R HA -0.193 4.147 4.340 0.000 0.000 0.235 231 R C 2.266 178.494 176.300 -0.119 0.000 1.127 231 R CA 1.537 57.569 56.100 -0.113 0.000 0.968 231 R CB -0.345 29.834 30.300 -0.202 0.000 0.861 231 R HN 0.553 nan 8.270 nan 0.000 0.440 232 H N 0.133 119.215 119.070 0.020 0.000 2.363 232 H HA -0.112 4.444 4.556 0.000 0.000 0.301 232 H C 2.031 177.380 175.328 0.034 0.000 1.074 232 H CA 1.384 57.446 56.048 0.024 0.000 1.354 232 H CB -0.113 29.664 29.762 0.025 0.000 1.397 232 H HN 0.188 nan 8.280 nan 0.000 0.516 233 L N 0.963 122.284 121.223 0.163 0.000 2.017 233 L HA -0.116 4.224 4.340 0.000 0.000 0.208 233 L C 2.188 179.107 176.870 0.082 0.000 1.073 233 L CA 1.393 56.313 54.840 0.133 0.000 0.745 233 L CB -0.788 41.351 42.059 0.133 0.000 0.894 233 L HN 0.113 nan 8.230 nan 0.000 0.432 234 L N -0.711 120.534 121.223 0.037 0.000 2.217 234 L HA -0.091 4.249 4.340 0.000 0.000 0.211 234 L C 2.610 179.488 176.870 0.013 0.000 1.107 234 L CA 1.089 55.931 54.840 0.003 0.000 0.783 234 L CB -0.730 41.318 42.059 -0.019 0.000 0.919 234 L HN 0.509 nan 8.230 nan 0.000 0.442 235 S N 0.067 115.780 115.700 0.021 0.000 2.387 235 S HA -0.222 4.248 4.470 0.000 0.000 0.226 235 S C 1.984 176.609 174.600 0.042 0.000 1.026 235 S CA 1.040 59.253 58.200 0.021 0.000 0.972 235 S CB -0.183 63.026 63.200 0.015 0.000 0.814 235 S HN 0.364 nan 8.310 nan 0.000 0.477 236 K N 1.005 121.444 120.400 0.064 0.000 2.148 236 K HA 0.062 4.382 4.320 0.000 0.000 0.204 236 K C 1.814 178.449 176.600 0.059 0.000 1.050 236 K CA 1.142 57.468 56.287 0.066 0.000 0.942 236 K CB -0.292 32.257 32.500 0.082 0.000 0.724 236 K HN 0.278 nan 8.250 nan 0.000 0.446 237 V N 1.457 121.405 119.914 0.057 0.000 2.307 237 V HA -0.206 3.914 4.120 0.000 0.000 0.245 237 V C 2.235 178.350 176.094 0.035 0.000 1.045 237 V CA 1.550 63.879 62.300 0.049 0.000 1.024 237 V CB -0.331 31.505 31.823 0.022 0.000 0.651 237 V HN 0.321 nan 8.190 nan 0.000 0.449 238 L N -0.415 120.823 121.223 0.024 0.000 2.131 238 L HA -0.230 4.110 4.340 0.000 0.000 0.210 238 L C 2.592 179.476 176.870 0.023 0.000 1.092 238 L CA 1.658 56.510 54.840 0.020 0.000 0.759 238 L CB -0.522 41.544 42.059 0.011 0.000 0.903 238 L HN 0.407 nan 8.230 nan 0.000 0.435 239 Q N -0.159 119.657 119.800 0.026 0.000 2.079 239 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 239 Q C 2.141 178.158 176.000 0.027 0.000 0.974 239 Q CA 1.217 57.035 55.803 0.026 0.000 0.840 239 Q CB 0.202 28.958 28.738 0.030 0.000 0.898 239 Q HN 0.330 nan 8.270 nan 0.000 0.430 240 E N 0.241 120.461 120.200 0.033 0.000 2.106 240 E HA -0.166 4.184 4.350 0.000 0.000 0.192 240 E C 1.923 178.542 176.600 0.031 0.000 0.984 240 E CA 0.603 57.023 56.400 0.033 0.000 0.806 240 E CB -0.134 29.591 29.700 0.041 0.000 0.750 240 E HN 0.214 nan 8.360 nan 0.000 0.458 241 R N 1.261 121.781 120.500 0.032 0.000 2.066 241 R HA -0.120 4.220 4.340 0.000 0.000 0.232 241 R C 1.250 177.567 176.300 0.027 0.000 1.131 241 R CA 1.324 57.443 56.100 0.033 0.000 0.955 241 R CB -0.323 29.998 30.300 0.035 0.000 0.851 241 R HN 0.078 nan 8.270 nan 0.000 0.432 242 D N 0.280 120.694 120.400 0.023 0.000 2.264 242 D HA -0.077 4.563 4.640 0.000 0.000 0.208 242 D C 1.421 177.732 176.300 0.017 0.000 0.966 242 D CA 1.160 55.171 54.000 0.018 0.000 0.864 242 D CB -0.016 40.793 40.800 0.015 0.000 0.933 242 D HN 0.326 nan 8.370 nan 0.000 0.499 243 A N 0.330 123.161 122.820 0.019 0.000 2.167 243 A HA 0.055 4.375 4.320 0.000 0.000 0.214 243 A C 1.227 178.821 177.584 0.017 0.000 1.151 243 A CA -0.034 52.013 52.037 0.017 0.000 0.735 243 A CB -0.248 18.762 19.000 0.018 0.000 0.802 243 A HN 0.149 nan 8.150 nan 0.000 0.467 244 L N 0.671 121.906 121.223 0.019 0.000 2.483 244 L HA 0.137 4.478 4.340 0.000 0.000 0.276 244 L C 0.083 176.962 176.870 0.015 0.000 1.213 244 L CA 0.319 55.170 54.840 0.018 0.000 0.843 244 L CB 0.328 42.401 42.059 0.023 0.000 1.107 244 L HN 0.164 nan 8.230 nan 0.000 0.487 245 K N 0.813 121.221 120.400 0.013 0.000 2.477 245 K HA 0.384 4.704 4.320 0.000 0.000 0.255 245 K C 0.376 176.982 176.600 0.010 0.000 0.952 245 K CA -0.061 56.233 56.287 0.011 0.000 0.826 245 K CB 1.887 34.392 32.500 0.009 0.000 1.331 245 K HN 0.713 nan 8.250 nan 0.000 0.437 246 G N 0.607 109.412 108.800 0.008 0.000 2.166 246 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 246 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 246 G C 0.143 175.048 174.900 0.009 0.000 0.986 246 G CA 1.349 46.453 45.100 0.007 0.000 0.683 246 G HN 0.694 nan 8.290 nan 0.000 0.527 247 T N -1.548 113.013 114.554 0.012 0.000 2.868 247 T HA 0.572 4.922 4.350 0.000 0.000 0.306 247 T C -0.196 174.517 174.700 0.021 0.000 1.224 247 T CA -0.461 61.648 62.100 0.016 0.000 1.012 247 T CB 1.297 70.175 68.868 0.017 0.000 1.221 247 T HN 0.468 nan 8.240 nan 0.000 0.499 248 R N 2.574 123.091 120.500 0.029 0.000 2.389 248 R HA 0.241 4.581 4.340 0.000 0.000 0.295 248 R C -0.048 176.281 176.300 0.048 0.000 1.075 248 R CA -0.585 55.537 56.100 0.035 0.000 1.005 248 R CB 0.406 30.737 30.300 0.050 0.000 0.987 248 R HN 0.449 nan 8.270 nan 0.000 0.452 249 K N 6.139 126.562 120.400 0.039 0.000 2.436 249 K HA 0.102 4.422 4.320 0.000 0.000 0.282 249 K C -2.047 174.601 176.600 0.080 0.000 1.044 249 K CA -1.180 55.136 56.287 0.047 0.000 1.028 249 K CB 0.549 33.067 32.500 0.031 0.000 0.919 249 K HN 0.524 nan 8.250 nan 0.000 0.474 250 P HA 0.149 nan 4.420 nan 0.000 0.278 250 P C -0.632 176.756 177.300 0.146 0.000 1.238 250 P CA -0.519 62.671 63.100 0.150 0.000 0.794 250 P CB 0.966 32.735 31.700 0.115 0.000 0.955 251 A N 2.501 125.443 122.820 0.204 0.000 2.386 251 A HA 0.373 4.693 4.320 0.000 0.000 0.248 251 A C -0.105 177.568 177.584 0.148 0.000 1.082 251 A CA -0.279 51.849 52.037 0.153 0.000 0.789 251 A CB 0.073 19.171 19.000 0.163 0.000 1.025 251 A HN 0.392 nan 8.150 nan 0.000 0.490 252 V N 3.338 123.302 119.914 0.084 0.000 2.409 252 V HA 0.405 4.525 4.120 0.000 0.000 0.291 252 V C -0.186 175.925 176.094 0.029 0.000 1.020 252 V CA -0.227 62.113 62.300 0.066 0.000 0.848 252 V CB 0.912 32.756 31.823 0.035 0.000 0.990 252 V HN 0.713 nan 8.190 nan 0.000 0.430 253 L N 4.872 126.114 121.223 0.033 0.000 2.303 253 L HA 0.768 5.108 4.340 0.000 0.000 0.266 253 L C -0.748 176.116 176.870 -0.010 0.000 1.011 253 L CA -1.101 53.732 54.840 -0.012 0.000 0.818 253 L CB 2.174 44.199 42.059 -0.058 0.000 1.326 253 L HN 0.254 nan 8.230 nan 0.000 0.435 254 V N 1.252 121.152 119.914 -0.022 0.000 2.448 254 V HA 0.324 4.444 4.120 0.000 0.000 0.295 254 V C -0.196 175.896 176.094 -0.004 0.000 1.025 254 V CA -0.714 61.570 62.300 -0.026 0.000 0.859 254 V CB 1.845 33.649 31.823 -0.032 0.000 0.988 254 V HN 0.682 nan 8.190 nan 0.000 0.431 255 K N 6.227 126.634 120.400 0.012 0.000 2.234 255 K HA 0.692 5.012 4.320 0.000 0.000 0.277 255 K C -0.581 176.043 176.600 0.040 0.000 1.038 255 K CA -0.388 55.922 56.287 0.038 0.000 0.888 255 K CB 0.999 33.541 32.500 0.070 0.000 1.091 255 K HN 0.749 nan 8.250 nan 0.000 0.467 256 I N 0.732 121.325 120.570 0.038 0.000 2.750 256 I HA 0.756 4.926 4.170 0.000 0.000 0.308 256 I C -0.300 175.844 176.117 0.045 0.000 1.016 256 I CA -1.273 60.051 61.300 0.039 0.000 1.098 256 I CB 2.079 40.096 38.000 0.029 0.000 1.279 256 I HN 0.656 nan 8.210 nan 0.000 0.454 257 A N 4.056 126.903 122.820 0.046 0.000 2.272 257 A HA 0.651 4.971 4.320 0.000 0.000 0.275 257 A C -1.914 175.691 177.584 0.036 0.000 1.096 257 A CA -1.439 50.624 52.037 0.044 0.000 0.822 257 A CB -0.230 18.797 19.000 0.045 0.000 1.088 257 A HN 0.761 nan 8.150 nan 0.000 0.495 258 P HA 0.105 nan 4.420 nan 0.000 0.261 258 P C -0.694 176.621 177.300 0.024 0.000 1.268 258 P CA 0.362 63.478 63.100 0.027 0.000 0.833 258 P CB 0.246 31.961 31.700 0.025 0.000 1.231 259 D N 1.368 121.783 120.400 0.026 0.000 2.557 259 D HA 0.320 4.960 4.640 0.000 0.000 0.236 259 D C 0.110 176.425 176.300 0.025 0.000 1.154 259 D CA 0.086 54.100 54.000 0.023 0.000 0.985 259 D CB 0.732 41.546 40.800 0.023 0.000 1.010 259 D HN 0.203 nan 8.370 nan 0.000 0.516 260 L N 0.553 121.790 121.223 0.023 0.000 2.388 260 L HA 0.399 4.739 4.340 0.000 0.000 0.264 260 L C 0.971 177.853 176.870 0.020 0.000 0.998 260 L CA -0.980 53.874 54.840 0.023 0.000 0.817 260 L CB 2.172 44.246 42.059 0.024 0.000 1.338 260 L HN 0.062 nan 8.230 nan 0.000 0.414 261 T N -1.468 113.097 114.554 0.019 0.000 2.754 261 T HA 0.377 4.727 4.350 0.000 0.000 0.286 261 T C 1.235 175.944 174.700 0.016 0.000 0.997 261 T CA 0.046 62.156 62.100 0.016 0.000 0.982 261 T CB 1.420 70.297 68.868 0.015 0.000 1.027 261 T HN 0.660 nan 8.240 nan 0.000 0.529 262 A N -0.090 122.739 122.820 0.015 0.000 1.933 262 A HA -0.122 4.198 4.320 0.000 0.000 0.218 262 A C 2.440 180.032 177.584 0.013 0.000 1.175 262 A CA 1.983 54.029 52.037 0.014 0.000 0.628 262 A CB -1.204 17.804 19.000 0.013 0.000 0.814 262 A HN 0.991 nan 8.150 nan 0.000 0.444 263 Q N -0.438 119.369 119.800 0.012 0.000 2.079 263 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 263 Q C 1.278 177.285 176.000 0.011 0.000 0.974 263 Q CA 1.686 57.495 55.803 0.011 0.000 0.840 263 Q CB -0.167 28.577 28.738 0.011 0.000 0.898 263 Q HN 0.590 nan 8.270 nan 0.000 0.430 264 D N 0.622 121.030 120.400 0.014 0.000 2.123 264 D HA -0.167 4.473 4.640 0.000 0.000 0.196 264 D C 1.679 177.986 176.300 0.013 0.000 0.992 264 D CA 1.402 55.411 54.000 0.015 0.000 0.833 264 D CB -0.005 40.807 40.800 0.019 0.000 0.954 264 D HN 0.342 nan 8.370 nan 0.000 0.455 265 K N 0.576 120.985 120.400 0.014 0.000 2.097 265 K HA -0.078 4.242 4.320 0.000 0.000 0.205 265 K C 2.115 178.719 176.600 0.006 0.000 1.050 265 K CA 0.793 57.087 56.287 0.013 0.000 0.938 265 K CB 0.030 32.541 32.500 0.018 0.000 0.718 265 K HN 0.249 nan 8.250 nan 0.000 0.442 266 E N 1.020 121.223 120.200 0.005 0.000 2.072 266 E HA -0.162 4.188 4.350 0.000 0.000 0.191 266 E C 1.509 178.106 176.600 -0.005 0.000 0.985 266 E CA 1.118 57.518 56.400 -0.000 0.000 0.801 266 E CB -0.044 29.657 29.700 0.002 0.000 0.750 266 E HN 0.241 nan 8.360 nan 0.000 0.452 267 D N 1.024 121.423 120.400 -0.002 0.000 2.097 267 D HA -0.123 4.517 4.640 0.000 0.000 0.195 267 D C 2.002 178.297 176.300 -0.009 0.000 0.989 267 D CA 0.861 54.858 54.000 -0.005 0.000 0.827 267 D CB -0.215 40.586 40.800 0.001 0.000 0.966 267 D HN 0.139 nan 8.370 nan 0.000 0.456 268 I N 0.957 121.524 120.570 -0.005 0.000 2.179 268 I HA -0.269 3.901 4.170 0.000 0.000 0.242 268 I C 2.408 178.515 176.117 -0.017 0.000 1.088 268 I CA 1.094 62.389 61.300 -0.008 0.000 1.357 268 I CB -0.201 37.799 38.000 -0.001 0.000 1.051 268 I HN -0.059 nan 8.210 nan 0.000 0.409 269 A N -0.380 122.430 122.820 -0.017 0.000 1.902 269 A HA -0.245 4.075 4.320 0.000 0.000 0.217 269 A C 2.481 180.045 177.584 -0.033 0.000 1.181 269 A CA 2.231 54.251 52.037 -0.028 0.000 0.623 269 A CB -0.828 18.155 19.000 -0.027 0.000 0.818 269 A HN 0.401 nan 8.150 nan 0.000 0.443 270 S N -0.646 115.038 115.700 -0.027 0.000 2.348 270 S HA -0.139 4.331 4.470 0.000 0.000 0.221 270 S C 1.925 176.506 174.600 -0.033 0.000 1.033 270 S CA 1.770 59.953 58.200 -0.029 0.000 1.010 270 S CB -0.500 62.687 63.200 -0.023 0.000 0.891 270 S HN 0.313 nan 8.310 nan 0.000 0.442 271 V N 2.268 122.163 119.914 -0.031 0.000 2.358 271 V HA -0.104 4.016 4.120 0.000 0.000 0.246 271 V C 2.835 178.907 176.094 -0.037 0.000 1.047 271 V CA 1.643 63.921 62.300 -0.036 0.000 1.035 271 V CB -1.427 30.375 31.823 -0.034 0.000 0.658 271 V HN 0.603 nan 8.190 nan 0.000 0.452 272 A N 0.291 123.090 122.820 -0.035 0.000 1.883 272 A HA -0.268 4.052 4.320 0.000 0.000 0.217 272 A C 2.391 179.950 177.584 -0.042 0.000 1.186 272 A CA 2.176 54.190 52.037 -0.038 0.000 0.624 272 A CB -0.494 18.483 19.000 -0.040 0.000 0.822 272 A HN 0.529 nan 8.150 nan 0.000 0.444 273 R N -0.986 119.487 120.500 -0.045 0.000 2.115 273 R HA -0.046 4.294 4.340 0.000 0.000 0.226 273 R C 2.295 178.571 176.300 -0.040 0.000 1.100 273 R CA 1.143 57.214 56.100 -0.047 0.000 0.980 273 R CB -0.217 30.052 30.300 -0.052 0.000 0.875 273 R HN 0.775 nan 8.270 nan 0.000 0.445 274 E N 1.018 121.195 120.200 -0.038 0.000 2.047 274 E HA -0.153 4.197 4.350 0.000 0.000 0.191 274 E C 1.708 178.287 176.600 -0.034 0.000 0.987 274 E CA 0.976 57.354 56.400 -0.036 0.000 0.799 274 E CB 0.134 29.811 29.700 -0.039 0.000 0.752 274 E HN 0.281 nan 8.360 nan 0.000 0.449 275 L N -0.943 120.259 121.223 -0.034 0.000 2.375 275 L HA 0.155 4.495 4.340 0.000 0.000 0.215 275 L C 1.397 178.252 176.870 -0.024 0.000 1.108 275 L CA 0.545 55.368 54.840 -0.029 0.000 0.830 275 L CB 0.184 42.226 42.059 -0.029 0.000 0.959 275 L HN 0.428 nan 8.230 nan 0.000 0.457 276 G N 1.025 109.808 108.800 -0.028 0.000 2.142 276 G HA2 -0.243 3.717 3.960 0.000 0.000 0.225 276 G HA3 -0.243 3.717 3.960 0.000 0.000 0.225 276 G C 0.010 174.895 174.900 -0.025 0.000 1.015 276 G CA -0.482 44.602 45.100 -0.027 0.000 0.716 276 G HN 0.115 nan 8.290 nan 0.000 0.508 277 I N 1.314 121.868 120.570 -0.028 0.000 2.919 277 I HA 0.027 4.197 4.170 0.000 0.000 0.303 277 I C 1.517 177.617 176.117 -0.029 0.000 1.221 277 I CA 0.426 61.711 61.300 -0.026 0.000 1.444 277 I CB 0.539 38.520 38.000 -0.032 0.000 1.331 277 I HN 0.236 nan 8.210 nan 0.000 0.572 278 D N 4.460 124.847 120.400 -0.020 0.000 2.317 278 D HA 0.109 4.749 4.640 0.000 0.000 0.211 278 D C 0.813 177.085 176.300 -0.046 0.000 0.966 278 D CA 0.931 54.917 54.000 -0.023 0.000 0.876 278 D CB 0.338 41.138 40.800 0.001 0.000 0.927 278 D HN 0.718 nan 8.370 nan 0.000 0.519 279 G N -0.471 108.298 108.800 -0.053 0.000 2.349 279 G HA2 0.474 4.434 3.960 0.000 0.000 0.294 279 G HA3 0.474 4.434 3.960 0.000 0.000 0.294 279 G C -2.050 172.812 174.900 -0.062 0.000 1.380 279 G CA -0.847 44.209 45.100 -0.072 0.000 0.811 279 G HN 0.039 nan 8.290 nan 0.000 0.519 280 L N -0.017 121.169 121.223 -0.062 0.000 2.422 280 L HA 0.608 4.948 4.340 0.000 0.000 0.264 280 L C -0.588 176.261 176.870 -0.034 0.000 0.984 280 L CA -0.824 53.994 54.840 -0.038 0.000 0.819 280 L CB 2.544 44.590 42.059 -0.022 0.000 1.330 280 L HN 0.407 nan 8.230 nan 0.000 0.410 281 I N 3.337 123.900 120.570 -0.011 0.000 2.328 281 I HA 0.399 4.569 4.170 0.000 0.000 0.287 281 I C -0.809 175.324 176.117 0.027 0.000 1.012 281 I CA -0.701 60.604 61.300 0.009 0.000 1.195 281 I CB 1.682 39.704 38.000 0.037 0.000 1.350 281 I HN 0.179 nan 8.210 nan 0.000 0.464 282 V N 4.976 124.907 119.914 0.028 0.000 2.444 282 V HA 0.518 4.638 4.120 0.000 0.000 0.294 282 V C -0.060 176.057 176.094 0.039 0.000 1.022 282 V CA -0.353 61.967 62.300 0.034 0.000 0.850 282 V CB 1.785 33.628 31.823 0.033 0.000 0.992 282 V HN 0.712 nan 8.190 nan 0.000 0.426 283 T N 3.193 117.772 114.554 0.043 0.000 2.887 283 T HA 0.429 4.779 4.350 0.000 0.000 0.292 283 T C -0.333 174.398 174.700 0.051 0.000 1.087 283 T CA -0.437 61.689 62.100 0.043 0.000 1.009 283 T CB 2.151 71.040 68.868 0.036 0.000 1.203 283 T HN 0.694 nan 8.240 nan 0.000 0.518 284 N N 0.242 118.973 118.700 0.052 0.000 2.495 284 N HA 0.348 5.088 4.740 0.000 0.000 0.294 284 N C 0.061 175.596 175.510 0.042 0.000 1.276 284 N CA -0.147 52.937 53.050 0.057 0.000 0.973 284 N CB 0.966 39.492 38.487 0.066 0.000 1.143 284 N HN 0.776 nan 8.380 nan 0.000 0.589 285 T N -2.146 112.429 114.554 0.035 0.000 2.802 285 T HA 0.175 4.525 4.350 0.000 0.000 0.305 285 T C 0.466 175.179 174.700 0.022 0.000 1.053 285 T CA -0.340 61.773 62.100 0.021 0.000 1.058 285 T CB 0.560 69.433 68.868 0.008 0.000 0.988 285 T HN 0.395 nan 8.240 nan 0.000 0.539 286 T N -0.074 114.489 114.554 0.016 0.000 2.888 286 T HA 0.435 4.785 4.350 0.000 0.000 0.284 286 T C 1.199 175.906 174.700 0.012 0.000 1.017 286 T CA -0.388 61.721 62.100 0.015 0.000 1.022 286 T CB 1.073 69.948 68.868 0.013 0.000 1.013 286 T HN 0.765 nan 8.240 nan 0.000 0.465 287 V N 1.954 121.876 119.914 0.012 0.000 3.235 287 V HA 0.246 4.366 4.120 0.000 0.000 0.259 287 V C 1.158 177.253 176.094 0.002 0.000 1.133 287 V CA 0.564 62.869 62.300 0.008 0.000 1.128 287 V CB -1.013 30.817 31.823 0.011 0.000 0.757 287 V HN 0.827 nan 8.190 nan 0.000 0.469 288 S N 1.806 117.508 115.700 0.003 0.000 2.592 288 S HA 0.512 4.982 4.470 0.000 0.000 0.271 288 S C 0.048 174.645 174.600 -0.006 0.000 1.326 288 S CA -0.675 57.524 58.200 -0.002 0.000 1.024 288 S CB 0.922 64.123 63.200 0.001 0.000 0.921 288 S HN 0.510 nan 8.310 nan 0.000 0.527 289 R N 1.904 122.398 120.500 -0.010 0.000 2.358 289 R HA 0.404 4.744 4.340 0.000 0.000 0.309 289 R C -2.893 173.399 176.300 -0.013 0.000 1.026 289 R CA -1.827 54.264 56.100 -0.014 0.000 0.909 289 R CB 0.518 30.806 30.300 -0.021 0.000 1.153 289 R HN 0.549 nan 8.270 nan 0.000 0.515 290 P HA -0.000 nan 4.420 nan 0.000 0.266 290 P C -0.052 177.239 177.300 -0.015 0.000 1.195 290 P CA -0.272 62.821 63.100 -0.012 0.000 0.768 290 P CB 0.585 32.278 31.700 -0.013 0.000 0.838 291 V N 2.774 122.680 119.914 -0.014 0.000 2.599 291 V HA 0.301 4.421 4.120 0.000 0.000 0.300 291 V C 1.530 177.614 176.094 -0.017 0.000 1.034 291 V CA 1.899 64.191 62.300 -0.015 0.000 1.115 291 V CB -0.079 31.736 31.823 -0.013 0.000 0.934 291 V HN 1.054 nan 8.190 nan 0.000 0.485 292 G N 4.022 112.811 108.800 -0.019 0.000 2.211 292 G HA2 -0.164 3.796 3.960 0.000 0.000 0.201 292 G HA3 -0.164 3.796 3.960 0.000 0.000 0.201 292 G C 0.007 174.891 174.900 -0.025 0.000 0.997 292 G CA -0.399 44.688 45.100 -0.022 0.000 0.652 292 G HN 0.546 nan 8.290 nan 0.000 0.500 293 L N 1.067 122.275 121.223 -0.025 0.000 2.462 293 L HA 0.271 4.611 4.340 0.000 0.000 0.272 293 L C 1.665 178.518 176.870 -0.027 0.000 1.166 293 L CA 0.209 55.033 54.840 -0.027 0.000 0.880 293 L CB 0.996 43.041 42.059 -0.025 0.000 1.142 293 L HN 0.300 nan 8.230 nan 0.000 0.473 294 Q N 2.342 122.124 119.800 -0.030 0.000 2.396 294 Q HA 0.115 4.455 4.340 0.000 0.000 0.220 294 Q C 1.073 177.059 176.000 -0.023 0.000 0.900 294 Q CA 0.015 55.802 55.803 -0.027 0.000 0.925 294 Q CB 0.499 29.218 28.738 -0.030 0.000 1.065 294 Q HN 0.869 nan 8.270 nan 0.000 0.535 295 G N 0.599 109.386 108.800 -0.021 0.000 2.287 295 G HA2 0.085 4.045 3.960 0.000 0.000 0.235 295 G HA3 0.085 4.045 3.960 0.000 0.000 0.235 295 G C 0.784 175.675 174.900 -0.014 0.000 1.258 295 G CA 0.431 45.525 45.100 -0.009 0.000 0.884 295 G HN 0.304 nan 8.290 nan 0.000 0.518 296 A N 2.268 125.083 122.820 -0.008 0.000 2.067 296 A HA 0.056 4.376 4.320 0.000 0.000 0.219 296 A C 2.025 179.587 177.584 -0.038 0.000 1.158 296 A CA 0.746 52.772 52.037 -0.019 0.000 0.661 296 A CB -0.075 18.920 19.000 -0.009 0.000 0.801 296 A HN 0.605 nan 8.150 nan 0.000 0.452 297 L N -0.045 121.158 121.223 -0.034 0.000 2.685 297 L HA 0.077 4.417 4.340 0.000 0.000 0.233 297 L C 2.166 178.968 176.870 -0.113 0.000 1.173 297 L CA 0.041 54.825 54.840 -0.093 0.000 0.961 297 L CB -0.176 41.851 42.059 -0.054 0.000 1.217 297 L HN 0.503 nan 8.230 nan 0.000 0.478 298 R N -0.698 119.761 120.500 -0.068 0.000 2.200 298 R HA -0.095 4.245 4.340 0.000 0.000 0.234 298 R C 1.565 177.814 176.300 -0.084 0.000 1.127 298 R CA 1.524 57.588 56.100 -0.060 0.000 0.989 298 R CB -0.739 29.537 30.300 -0.040 0.000 0.869 298 R HN 0.216 nan 8.270 nan 0.000 0.459 299 S N 0.659 116.296 115.700 -0.106 0.000 2.561 299 S HA 0.024 4.494 4.470 0.000 0.000 0.225 299 S C 0.147 174.654 174.600 -0.154 0.000 0.977 299 S CA 0.187 58.322 58.200 -0.108 0.000 0.926 299 S CB -0.031 63.111 63.200 -0.096 0.000 0.769 299 S HN 0.290 nan 8.310 nan 0.000 0.533 300 E N 2.809 122.866 120.200 -0.237 0.000 2.360 300 E HA 0.135 4.485 4.350 0.000 0.000 0.269 300 E C -0.068 176.415 176.600 -0.194 0.000 1.022 300 E CA 0.217 56.404 56.400 -0.356 0.000 0.887 300 E CB 0.581 29.820 29.700 -0.769 0.000 0.990 300 E HN 0.121 nan 8.360 nan 0.000 0.426 301 T N 1.490 115.959 114.554 -0.143 0.000 2.918 301 T HA 0.500 4.850 4.350 0.000 0.000 0.302 301 T C 0.482 175.181 174.700 -0.002 0.000 1.045 301 T CA 0.383 62.451 62.100 -0.053 0.000 1.114 301 T CB 0.995 69.845 68.868 -0.030 0.000 0.965 301 T HN 0.703 nan 8.240 nan 0.000 0.540 302 G N 0.668 109.474 108.800 0.011 0.000 2.302 302 G HA2 0.398 4.358 3.960 0.000 0.000 0.276 302 G HA3 0.398 4.358 3.960 0.000 0.000 0.276 302 G C -0.478 174.434 174.900 0.020 0.000 1.316 302 G CA -0.523 44.595 45.100 0.031 0.000 0.988 302 G HN 0.914 nan 8.290 nan 0.000 0.479 303 G N -0.822 107.990 108.800 0.019 0.000 2.343 303 G HA2 0.701 4.661 3.960 0.000 0.000 0.319 303 G HA3 0.701 4.661 3.960 0.000 0.000 0.319 303 G C -0.692 174.214 174.900 0.010 0.000 1.126 303 G CA -0.258 44.848 45.100 0.011 0.000 0.889 303 G HN 1.250 nan 8.290 nan 0.000 0.457 304 L N 2.850 124.077 121.223 0.008 0.000 2.289 304 L HA 0.727 5.067 4.340 0.000 0.000 0.285 304 L C 0.489 177.359 176.870 -0.000 0.000 1.049 304 L CA -0.177 54.667 54.840 0.006 0.000 0.804 304 L CB 1.574 43.636 42.059 0.005 0.000 1.195 304 L HN 0.622 nan 8.230 nan 0.000 0.428 305 S N 2.858 118.554 115.700 -0.007 0.000 2.667 305 S HA 1.047 5.517 4.470 0.000 0.000 0.292 305 S C -0.094 174.511 174.600 0.009 0.000 1.126 305 S CA -0.160 58.032 58.200 -0.014 0.000 0.881 305 S CB 1.508 64.667 63.200 -0.069 0.000 1.132 305 S HN 1.707 nan 8.310 nan 0.000 0.492 306 G N 1.242 110.053 108.800 0.019 0.000 2.447 306 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 306 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 306 G C 0.258 175.164 174.900 0.010 0.000 1.261 306 G CA 0.040 45.161 45.100 0.035 0.000 1.000 306 G HN 0.944 nan 8.290 nan 0.000 0.515 307 K N 0.716 121.107 120.400 -0.014 0.000 2.074 307 K HA -0.079 4.241 4.320 0.000 0.000 0.209 307 K C -0.105 176.482 176.600 -0.021 0.000 1.048 307 K CA 2.282 58.554 56.287 -0.026 0.000 0.926 307 K CB -0.859 31.608 32.500 -0.056 0.000 0.713 307 K HN 0.290 nan 8.250 nan 0.000 0.444 308 P HA -0.158 nan 4.420 nan 0.000 0.219 308 P C 1.006 178.301 177.300 -0.008 0.000 1.146 308 P CA 0.880 63.969 63.100 -0.018 0.000 0.808 308 P CB 0.081 31.770 31.700 -0.019 0.000 0.779 309 L N -1.281 119.941 121.223 -0.002 0.000 2.558 309 L HA 0.180 4.520 4.340 0.000 0.000 0.225 309 L C 2.271 179.145 176.870 0.007 0.000 1.128 309 L CA 0.849 55.692 54.840 0.005 0.000 0.868 309 L CB -0.735 41.330 42.059 0.010 0.000 1.006 309 L HN -0.261 nan 8.230 nan 0.000 0.454 310 R N 0.021 120.523 120.500 0.004 0.000 2.143 310 R HA -0.218 4.122 4.340 0.000 0.000 0.239 310 R C 1.473 177.775 176.300 0.004 0.000 1.126 310 R CA 2.509 58.612 56.100 0.005 0.000 0.927 310 R CB -0.302 29.998 30.300 -0.000 0.000 0.860 310 R HN 0.440 nan 8.270 nan 0.000 0.433 311 D N 0.218 120.618 120.400 -0.000 0.000 2.194 311 D HA -0.120 4.520 4.640 0.000 0.000 0.204 311 D C 1.883 178.185 176.300 0.003 0.000 0.964 311 D CA 0.514 54.513 54.000 -0.001 0.000 0.846 311 D CB -0.201 40.596 40.800 -0.005 0.000 0.962 311 D HN 0.197 nan 8.370 nan 0.000 0.490 312 L N 0.929 122.155 121.223 0.005 0.000 2.083 312 L HA -0.111 4.229 4.340 0.000 0.000 0.209 312 L C 2.244 179.123 176.870 0.014 0.000 1.083 312 L CA 1.412 56.257 54.840 0.009 0.000 0.752 312 L CB -0.672 41.392 42.059 0.009 0.000 0.899 312 L HN -0.103 nan 8.230 nan 0.000 0.433 313 S N -1.756 113.953 115.700 0.015 0.000 2.368 313 S HA -0.176 4.294 4.470 0.000 0.000 0.224 313 S C 1.884 176.496 174.600 0.020 0.000 1.029 313 S CA 1.798 60.010 58.200 0.021 0.000 0.988 313 S CB -0.443 62.771 63.200 0.022 0.000 0.838 313 S HN 0.630 nan 8.310 nan 0.000 0.462 314 T N 1.348 115.910 114.554 0.013 0.000 2.821 314 T HA -0.058 4.292 4.350 0.000 0.000 0.267 314 T C 1.917 176.625 174.700 0.013 0.000 1.046 314 T CA 1.512 63.617 62.100 0.008 0.000 1.139 314 T CB -0.421 68.445 68.868 -0.003 0.000 0.871 314 T HN 0.391 nan 8.240 nan 0.000 0.454 315 Q N 1.152 120.959 119.800 0.013 0.000 2.119 315 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 315 Q C 2.215 178.237 176.000 0.036 0.000 0.972 315 Q CA 1.664 57.477 55.803 0.017 0.000 0.847 315 Q CB -0.874 27.871 28.738 0.011 0.000 0.903 315 Q HN 0.455 nan 8.270 nan 0.000 0.433 316 T N 0.613 115.188 114.554 0.035 0.000 2.821 316 T HA -0.045 4.305 4.350 0.000 0.000 0.267 316 T C 1.742 176.478 174.700 0.060 0.000 1.046 316 T CA 1.257 63.383 62.100 0.043 0.000 1.139 316 T CB -0.189 68.700 68.868 0.035 0.000 0.871 316 T HN 0.262 nan 8.240 nan 0.000 0.454 317 I N 0.924 121.529 120.570 0.058 0.000 2.163 317 I HA -0.217 3.953 4.170 0.000 0.000 0.243 317 I C 2.822 179.019 176.117 0.133 0.000 1.085 317 I CA 1.405 62.749 61.300 0.074 0.000 1.347 317 I CB -0.361 37.664 38.000 0.043 0.000 1.044 317 I HN 0.169 nan 8.210 nan 0.000 0.408 318 R N 0.694 121.279 120.500 0.142 0.000 2.083 318 R HA -0.191 4.149 4.340 0.000 0.000 0.237 318 R C 2.197 178.684 176.300 0.311 0.000 1.137 318 R CA 1.617 57.883 56.100 0.277 0.000 0.951 318 R CB -0.448 29.915 30.300 0.104 0.000 0.851 318 R HN 0.470 nan 8.270 nan 0.000 0.434 319 E N 0.111 120.411 120.200 0.167 0.000 2.051 319 E HA -0.172 4.178 4.350 0.000 0.000 0.192 319 E C 2.067 178.731 176.600 0.107 0.000 0.991 319 E CA 1.204 57.680 56.400 0.126 0.000 0.799 319 E CB 0.004 29.749 29.700 0.075 0.000 0.748 319 E HN 0.176 nan 8.360 nan 0.000 0.449 320 M N -0.422 119.234 119.600 0.094 0.000 2.229 320 M HA -0.138 4.342 4.480 0.000 0.000 0.264 320 M C 2.124 178.453 176.300 0.048 0.000 1.063 320 M CA 1.329 56.663 55.300 0.057 0.000 1.114 320 M CB -0.880 31.749 32.600 0.048 0.000 1.387 320 M HN 0.190 nan 8.290 nan 0.000 0.420 321 Y N 1.006 121.270 120.300 -0.061 0.000 2.242 321 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 321 Y C 2.342 178.113 175.900 -0.215 0.000 1.137 321 Y CA 1.882 59.877 58.100 -0.176 0.000 1.181 321 Y CB -0.112 38.162 38.460 -0.310 0.000 0.989 321 Y HN 0.199 nan 8.280 nan 0.000 0.527 322 A N -0.184 122.659 122.820 0.037 0.000 1.929 322 A HA -0.074 4.246 4.320 0.000 0.000 0.216 322 A C 2.133 179.696 177.584 -0.036 0.000 1.176 322 A CA 1.390 53.441 52.037 0.023 0.000 0.628 322 A CB -0.959 18.146 19.000 0.175 0.000 0.816 322 A HN 0.515 nan 8.150 nan 0.000 0.444 323 L N 0.070 121.281 121.223 -0.019 0.000 2.275 323 L HA -0.090 4.250 4.340 0.000 0.000 0.215 323 L C 2.259 179.084 176.870 -0.074 0.000 1.119 323 L CA 1.568 56.389 54.840 -0.031 0.000 0.790 323 L CB -0.338 41.715 42.059 -0.010 0.000 0.919 323 L HN 0.614 nan 8.230 nan 0.000 0.443 324 T N -4.850 109.627 114.554 -0.129 0.000 3.145 324 T HA 0.124 4.474 4.350 0.000 0.000 0.255 324 T C 0.755 175.312 174.700 -0.237 0.000 1.039 324 T CA -0.353 61.650 62.100 -0.162 0.000 0.928 324 T CB 0.285 69.053 68.868 -0.166 0.000 1.029 324 T HN 0.270 nan 8.240 nan 0.000 0.554 325 Q N 0.467 120.116 119.800 -0.251 0.000 2.461 325 Q HA -0.199 4.141 4.340 0.000 0.000 0.273 325 Q C 1.075 176.808 176.000 -0.445 0.000 1.163 325 Q CA 0.662 56.304 55.803 -0.268 0.000 0.929 325 Q CB -2.060 26.585 28.738 -0.154 0.000 1.334 325 Q HN 1.045 nan 8.270 nan 0.000 0.499 326 G N -0.442 107.840 108.800 -0.864 0.000 2.225 326 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 326 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 326 G C 0.497 175.087 174.900 -0.517 0.000 1.024 326 G CA 0.670 45.020 45.100 -1.251 0.000 0.784 326 G HN 0.487 nan 8.290 nan 0.000 0.507 327 R N -0.982 119.305 120.500 -0.355 0.000 2.312 327 R HA 0.287 4.627 4.340 0.000 0.000 0.205 327 R C 0.560 176.769 176.300 -0.151 0.000 0.904 327 R CA 0.184 56.166 56.100 -0.197 0.000 1.052 327 R CB 0.462 30.672 30.300 -0.150 0.000 1.014 327 R HN 0.378 nan 8.270 nan 0.000 0.503 328 I N 2.340 122.807 120.570 -0.171 0.000 2.382 328 I HA 0.315 4.485 4.170 0.000 0.000 0.285 328 I C -2.425 173.641 176.117 -0.085 0.000 1.007 328 I CA -3.175 58.059 61.300 -0.110 0.000 1.142 328 I CB 1.330 39.272 38.000 -0.096 0.000 1.289 328 I HN -0.312 nan 8.210 nan 0.000 0.453 329 P HA 0.162 nan 4.420 nan 0.000 0.263 329 P C -0.475 176.788 177.300 -0.062 0.000 1.175 329 P CA 0.459 63.521 63.100 -0.063 0.000 0.761 329 P CB 0.674 32.320 31.700 -0.089 0.000 0.794 330 I N 3.570 124.117 120.570 -0.039 0.000 2.498 330 I HA 0.356 4.526 4.170 0.000 0.000 0.290 330 I C 0.008 176.084 176.117 -0.068 0.000 1.032 330 I CA -0.762 60.519 61.300 -0.033 0.000 1.073 330 I CB 1.764 39.785 38.000 0.035 0.000 1.251 330 I HN 0.125 nan 8.210 nan 0.000 0.426 331 I N 5.167 125.694 120.570 -0.072 0.000 2.307 331 I HA 0.292 4.462 4.170 0.000 0.000 0.289 331 I C 0.707 176.828 176.117 0.007 0.000 1.021 331 I CA -0.283 60.984 61.300 -0.055 0.000 1.224 331 I CB 1.247 39.212 38.000 -0.059 0.000 1.376 331 I HN 0.618 nan 8.210 nan 0.000 0.470 332 G N 5.732 114.541 108.800 0.015 0.000 2.339 332 G HA2 0.469 4.429 3.960 0.000 0.000 0.287 332 G HA3 0.469 4.429 3.960 0.000 0.000 0.287 332 G C -0.901 174.028 174.900 0.049 0.000 1.163 332 G CA -0.240 44.876 45.100 0.027 0.000 0.872 332 G HN 0.418 nan 8.290 nan 0.000 0.464 333 V N 1.811 121.754 119.914 0.049 0.000 2.932 333 V HA 0.947 5.067 4.120 0.000 0.000 0.307 333 V C -0.163 175.961 176.094 0.050 0.000 1.147 333 V CA 0.394 62.729 62.300 0.058 0.000 0.951 333 V CB 1.857 33.724 31.823 0.073 0.000 1.031 333 V HN 1.981 nan 8.190 nan 0.000 0.426 334 G N 3.390 112.219 108.800 0.049 0.000 2.308 334 G HA2 0.530 4.490 3.960 0.000 0.000 0.182 334 G HA3 0.530 4.490 3.960 0.000 0.000 0.182 334 G C 0.605 175.524 174.900 0.033 0.000 1.488 334 G CA 0.235 45.359 45.100 0.039 0.000 1.144 334 G HN 2.374 nan 8.290 nan 0.000 0.608 335 G N -0.558 108.264 108.800 0.036 0.000 2.176 335 G HA2 -0.004 3.956 3.960 0.000 0.000 0.252 335 G HA3 -0.004 3.956 3.960 0.000 0.000 0.252 335 G C 0.542 175.461 174.900 0.032 0.000 1.024 335 G CA 0.454 45.572 45.100 0.030 0.000 0.755 335 G HN 1.750 nan 8.290 nan 0.000 0.507 336 V N 0.669 120.609 119.914 0.043 0.000 2.470 336 V HA 0.550 4.670 4.120 0.000 0.000 0.276 336 V C 1.211 177.332 176.094 0.044 0.000 1.040 336 V CA 1.264 63.588 62.300 0.040 0.000 1.008 336 V CB 1.496 33.348 31.823 0.048 0.000 0.990 336 V HN 0.597 nan 8.190 nan 0.000 0.477 337 S N 2.823 118.542 115.700 0.031 0.000 2.817 337 S HA 0.297 4.767 4.470 0.000 0.000 0.262 337 S C 0.207 174.819 174.600 0.019 0.000 1.051 337 S CA 0.335 58.553 58.200 0.030 0.000 1.185 337 S CB 0.144 63.358 63.200 0.024 0.000 1.152 337 S HN 1.024 nan 8.310 nan 0.000 0.653 338 S N -1.519 114.191 115.700 0.016 0.000 2.611 338 S HA 0.607 5.077 4.470 0.000 0.000 0.268 338 S C 1.063 175.669 174.600 0.012 0.000 1.156 338 S CA -0.172 58.035 58.200 0.011 0.000 0.817 338 S CB 0.454 63.661 63.200 0.011 0.000 1.122 338 S HN 0.184 nan 8.310 nan 0.000 0.466 339 G N 0.308 109.115 108.800 0.010 0.000 2.432 339 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 339 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 339 G C 1.121 176.029 174.900 0.013 0.000 1.135 339 G CA 0.947 46.054 45.100 0.012 0.000 0.767 339 G HN 0.680 nan 8.290 nan 0.000 0.550 340 Q N 0.397 120.205 119.800 0.013 0.000 2.079 340 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 340 Q C 2.043 178.047 176.000 0.007 0.000 0.974 340 Q CA 1.391 57.202 55.803 0.012 0.000 0.840 340 Q CB -0.180 28.565 28.738 0.013 0.000 0.898 340 Q HN 0.391 nan 8.270 nan 0.000 0.430 341 D N 0.120 120.525 120.400 0.007 0.000 2.144 341 D HA -0.120 4.520 4.640 0.000 0.000 0.199 341 D C 1.650 177.952 176.300 0.004 0.000 0.984 341 D CA 1.224 55.227 54.000 0.005 0.000 0.834 341 D CB -0.098 40.708 40.800 0.010 0.000 0.955 341 D HN 0.292 nan 8.370 nan 0.000 0.465 342 A N 0.843 123.667 122.820 0.007 0.000 1.898 342 A HA -0.124 4.196 4.320 0.000 0.000 0.216 342 A C 2.160 179.734 177.584 -0.016 0.000 1.181 342 A CA 0.882 52.922 52.037 0.004 0.000 0.620 342 A CB -0.643 18.365 19.000 0.013 0.000 0.819 342 A HN 0.233 nan 8.150 nan 0.000 0.442 343 L N 0.012 121.225 121.223 -0.017 0.000 2.141 343 L HA -0.083 4.257 4.340 0.000 0.000 0.209 343 L C 2.056 178.898 176.870 -0.048 0.000 1.094 343 L CA 2.152 56.968 54.840 -0.039 0.000 0.763 343 L CB -0.537 41.518 42.059 -0.008 0.000 0.908 343 L HN 0.503 nan 8.230 nan 0.000 0.437 344 E N -0.758 119.426 120.200 -0.027 0.000 2.106 344 E HA -0.190 4.160 4.350 0.000 0.000 0.192 344 E C 2.023 178.597 176.600 -0.043 0.000 0.984 344 E CA 0.935 57.316 56.400 -0.030 0.000 0.806 344 E CB 0.026 29.715 29.700 -0.017 0.000 0.750 344 E HN 0.458 nan 8.360 nan 0.000 0.458 345 K N 0.391 120.770 120.400 -0.036 0.000 2.062 345 K HA -0.077 4.243 4.320 0.000 0.000 0.205 345 K C 2.165 178.725 176.600 -0.066 0.000 1.051 345 K CA 0.819 57.084 56.287 -0.035 0.000 0.941 345 K CB -0.075 32.417 32.500 -0.013 0.000 0.719 345 K HN 0.176 nan 8.250 nan 0.000 0.440 346 I N 1.428 121.946 120.570 -0.086 0.000 2.252 346 I HA -0.272 3.898 4.170 0.000 0.000 0.245 346 I C 2.386 178.396 176.117 -0.178 0.000 1.102 346 I CA 1.296 62.518 61.300 -0.131 0.000 1.385 346 I CB -0.200 37.711 38.000 -0.149 0.000 1.064 346 I HN 0.181 nan 8.210 nan 0.000 0.414 347 Q N 0.468 120.170 119.800 -0.164 0.000 2.224 347 Q HA -0.090 4.250 4.340 0.000 0.000 0.203 347 Q C 2.337 178.248 176.000 -0.148 0.000 0.970 347 Q CA 1.311 57.017 55.803 -0.162 0.000 0.865 347 Q CB -0.174 28.502 28.738 -0.103 0.000 0.922 347 Q HN 0.562 nan 8.270 nan 0.000 0.445 348 A N -0.046 122.701 122.820 -0.123 0.000 2.119 348 A HA 0.126 4.446 4.320 0.000 0.000 0.217 348 A C 1.537 179.051 177.584 -0.117 0.000 1.153 348 A CA 1.294 53.286 52.037 -0.076 0.000 0.692 348 A CB -0.075 18.903 19.000 -0.037 0.000 0.799 348 A HN 0.477 nan 8.150 nan 0.000 0.458 349 G N -3.116 105.496 108.800 -0.314 0.000 2.370 349 G HA2 0.294 4.254 3.960 0.000 0.000 0.174 349 G HA3 0.294 4.254 3.960 0.000 0.000 0.174 349 G C 0.226 175.024 174.900 -0.170 0.000 1.002 349 G CA 0.007 44.733 45.100 -0.623 0.000 0.730 349 G HN 1.268 nan 8.290 nan 0.000 0.497 350 A N 0.463 123.217 122.820 -0.111 0.000 2.354 350 A HA 0.783 5.103 4.320 0.000 0.000 0.269 350 A C 1.269 178.802 177.584 -0.085 0.000 1.109 350 A CA 0.905 52.905 52.037 -0.062 0.000 0.800 350 A CB 0.957 19.929 19.000 -0.046 0.000 1.045 350 A HN 0.662 nan 8.150 nan 0.000 0.489 351 S N 0.743 116.387 115.700 -0.094 0.000 2.492 351 S HA 0.315 4.785 4.470 0.000 0.000 0.218 351 S C 0.325 174.815 174.600 -0.183 0.000 1.016 351 S CA 0.345 58.465 58.200 -0.132 0.000 0.916 351 S CB -0.250 62.861 63.200 -0.148 0.000 0.791 351 S HN 0.573 nan 8.310 nan 0.000 0.513 352 L N 0.730 121.848 121.223 -0.175 0.000 2.409 352 L HA 0.693 5.033 4.340 0.000 0.000 0.255 352 L C -1.011 175.868 176.870 0.014 0.000 1.027 352 L CA -1.031 53.722 54.840 -0.145 0.000 0.834 352 L CB 2.208 44.016 42.059 -0.418 0.000 1.426 352 L HN -0.015 nan 8.230 nan 0.000 0.411 353 V N -1.175 118.828 119.914 0.149 0.000 3.141 353 V HA 0.721 4.841 4.120 0.000 0.000 0.312 353 V C -1.231 174.988 176.094 0.207 0.000 1.157 353 V CA -0.452 61.933 62.300 0.141 0.000 1.041 353 V CB 2.172 34.044 31.823 0.082 0.000 1.071 353 V HN 0.885 nan 8.190 nan 0.000 0.441 354 Q N 0.981 120.849 119.800 0.114 0.000 2.456 354 Q HA 0.818 5.158 4.340 0.000 0.000 0.284 354 Q C -1.717 174.310 176.000 0.046 0.000 1.061 354 Q CA -0.805 55.014 55.803 0.026 0.000 0.799 354 Q CB 2.830 31.576 28.738 0.014 0.000 1.445 354 Q HN 0.968 nan 8.270 nan 0.000 0.411 355 L N -1.821 119.422 121.223 0.034 0.000 2.479 355 L HA 0.628 4.968 4.340 0.000 0.000 0.255 355 L C -1.141 175.795 176.870 0.109 0.000 1.026 355 L CA -0.453 54.443 54.840 0.095 0.000 0.842 355 L CB 1.194 43.326 42.059 0.122 0.000 1.444 355 L HN 0.774 nan 8.230 nan 0.000 0.409 356 Y N -0.049 120.239 120.300 -0.020 0.000 3.315 356 Y HA 0.140 4.690 4.550 -0.000 0.000 0.189 356 Y C 1.768 177.653 175.900 -0.026 0.000 0.984 356 Y CA 1.323 59.391 58.100 -0.054 0.000 1.679 356 Y CB -0.132 38.302 38.460 -0.042 0.000 1.450 356 Y HN 0.661 nan 8.280 nan 0.000 0.351 357 T N 2.217 116.844 114.554 0.122 0.000 2.759 357 T HA -0.116 4.234 4.350 0.000 0.000 0.269 357 T C 1.962 176.770 174.700 0.180 0.000 1.042 357 T CA 1.782 63.911 62.100 0.048 0.000 1.140 357 T CB -0.660 68.240 68.868 0.053 0.000 0.864 357 T HN 0.440 nan 8.240 nan 0.000 0.455 358 A N 1.334 124.255 122.820 0.167 0.000 1.908 358 A HA -0.046 4.274 4.320 0.000 0.000 0.218 358 A C 2.225 179.890 177.584 0.135 0.000 1.181 358 A CA 1.354 53.488 52.037 0.163 0.000 0.627 358 A CB -0.795 18.266 19.000 0.102 0.000 0.818 358 A HN 0.431 nan 8.150 nan 0.000 0.445 359 L N -0.139 121.141 121.223 0.096 0.000 2.131 359 L HA -0.083 4.257 4.340 0.000 0.000 0.210 359 L C 2.149 179.021 176.870 0.003 0.000 1.092 359 L CA 1.556 56.412 54.840 0.027 0.000 0.759 359 L CB -0.369 41.681 42.059 -0.015 0.000 0.903 359 L HN 0.438 nan 8.230 nan 0.000 0.435 360 I N -1.483 119.079 120.570 -0.014 0.000 2.286 360 I HA -0.306 3.864 4.170 0.000 0.000 0.248 360 I C 1.707 177.630 176.117 -0.323 0.000 1.115 360 I CA 1.465 62.647 61.300 -0.195 0.000 1.392 360 I CB -0.214 37.556 38.000 -0.382 0.000 1.065 360 I HN 0.202 nan 8.210 nan 0.000 0.418 361 F N -0.518 119.444 119.950 0.021 0.000 2.505 361 F HA 0.132 4.659 4.527 0.000 0.000 0.289 361 F C 1.951 177.763 175.800 0.019 0.000 1.101 361 F CA 0.590 58.597 58.000 0.012 0.000 1.446 361 F CB -0.083 38.915 39.000 -0.002 0.000 1.123 361 F HN -0.159 nan 8.300 nan 0.000 0.564 362 L N -1.081 120.253 121.223 0.185 0.000 2.463 362 L HA 0.427 4.767 4.340 0.000 0.000 0.219 362 L C 1.212 178.109 176.870 0.044 0.000 1.088 362 L CA 0.400 55.307 54.840 0.112 0.000 0.849 362 L CB -0.757 41.349 42.059 0.078 0.000 1.012 362 L HN 0.237 nan 8.230 nan 0.000 0.468 363 G N 0.701 109.503 108.800 0.004 0.000 2.741 363 G HA2 -0.225 3.735 3.960 0.000 0.000 0.222 363 G HA3 -0.225 3.735 3.960 0.000 0.000 0.222 363 G C -2.149 172.597 174.900 -0.257 0.000 1.364 363 G CA -0.343 44.691 45.100 -0.109 0.000 0.866 363 G HN 0.002 nan 8.290 nan 0.000 0.555 364 P HA -0.070 nan 4.420 nan 0.000 0.216 364 P C -1.094 176.007 177.300 -0.331 0.000 1.157 364 P CA 2.841 65.730 63.100 -0.353 0.000 0.880 364 P CB -0.553 30.930 31.700 -0.361 0.000 0.791 365 P HA -0.153 nan 4.420 nan 0.000 0.218 365 P C 1.696 178.910 177.300 -0.144 0.000 1.146 365 P CA 0.935 63.907 63.100 -0.212 0.000 0.820 365 P CB -0.453 31.154 31.700 -0.155 0.000 0.778 366 V N -0.521 119.308 119.914 -0.141 0.000 2.490 366 V HA -0.202 3.918 4.120 0.000 0.000 0.250 366 V C 2.082 178.101 176.094 -0.125 0.000 1.061 366 V CA 1.764 64.010 62.300 -0.091 0.000 1.064 366 V CB -0.753 31.039 31.823 -0.051 0.000 0.670 366 V HN -0.061 nan 8.190 nan 0.000 0.461 367 V N -0.460 119.319 119.914 -0.224 0.000 2.358 367 V HA -0.184 3.936 4.120 0.000 0.000 0.246 367 V C 2.439 178.405 176.094 -0.213 0.000 1.047 367 V CA 2.031 64.138 62.300 -0.322 0.000 1.035 367 V CB -0.472 30.965 31.823 -0.644 0.000 0.658 367 V HN 0.444 nan 8.190 nan 0.000 0.452 368 V N 0.057 119.867 119.914 -0.175 0.000 2.358 368 V HA -0.241 3.879 4.120 0.000 0.000 0.246 368 V C 2.554 178.609 176.094 -0.065 0.000 1.047 368 V CA 2.341 64.577 62.300 -0.108 0.000 1.035 368 V CB -0.783 30.987 31.823 -0.088 0.000 0.658 368 V HN 0.478 nan 8.190 nan 0.000 0.452 369 R N -0.074 120.391 120.500 -0.058 0.000 2.081 369 R HA -0.128 4.212 4.340 0.000 0.000 0.235 369 R C 2.201 178.488 176.300 -0.021 0.000 1.131 369 R CA 1.592 57.675 56.100 -0.028 0.000 0.960 369 R CB -0.310 29.980 30.300 -0.016 0.000 0.856 369 R HN 0.380 nan 8.270 nan 0.000 0.436 370 V N 1.520 121.414 119.914 -0.032 0.000 2.295 370 V HA -0.251 3.869 4.120 0.000 0.000 0.246 370 V C 2.173 178.263 176.094 -0.008 0.000 1.049 370 V CA 1.989 64.280 62.300 -0.015 0.000 1.024 370 V CB -0.414 31.400 31.823 -0.015 0.000 0.648 370 V HN 0.383 nan 8.190 nan 0.000 0.447 371 K N -0.148 120.241 120.400 -0.020 0.000 2.057 371 K HA -0.159 4.161 4.320 0.000 0.000 0.207 371 K C 2.387 178.989 176.600 0.004 0.000 1.049 371 K CA 1.385 57.670 56.287 -0.003 0.000 0.931 371 K CB -0.287 32.206 32.500 -0.012 0.000 0.714 371 K HN 0.383 nan 8.250 nan 0.000 0.440 372 R N 1.220 121.718 120.500 -0.003 0.000 2.073 372 R HA -0.142 4.198 4.340 0.000 0.000 0.234 372 R C 2.258 178.565 176.300 0.012 0.000 1.134 372 R CA 1.609 57.712 56.100 0.005 0.000 0.952 372 R CB -0.145 30.155 30.300 0.001 0.000 0.850 372 R HN 0.338 nan 8.270 nan 0.000 0.433 373 E N 0.510 120.716 120.200 0.010 0.000 2.072 373 E HA -0.190 4.160 4.350 0.000 0.000 0.191 373 E C 1.970 178.583 176.600 0.022 0.000 0.985 373 E CA 0.807 57.216 56.400 0.015 0.000 0.801 373 E CB -0.134 29.574 29.700 0.013 0.000 0.750 373 E HN 0.094 nan 8.360 nan 0.000 0.452 374 L N 1.862 123.097 121.223 0.020 0.000 2.012 374 L HA -0.234 4.106 4.340 0.000 0.000 0.210 374 L C 2.240 179.130 176.870 0.035 0.000 1.073 374 L CA 1.969 56.823 54.840 0.024 0.000 0.748 374 L CB -0.395 41.675 42.059 0.019 0.000 0.891 374 L HN 0.094 nan 8.230 nan 0.000 0.431 375 E N -0.696 119.523 120.200 0.033 0.000 2.051 375 E HA -0.244 4.106 4.350 0.000 0.000 0.192 375 E C 2.091 178.718 176.600 0.044 0.000 0.991 375 E CA 1.204 57.627 56.400 0.040 0.000 0.799 375 E CB -0.211 29.509 29.700 0.033 0.000 0.748 375 E HN 0.627 nan 8.360 nan 0.000 0.449 376 A N 1.092 123.934 122.820 0.035 0.000 1.908 376 A HA -0.167 4.153 4.320 0.000 0.000 0.218 376 A C 2.226 179.836 177.584 0.044 0.000 1.181 376 A CA 1.221 53.279 52.037 0.034 0.000 0.627 376 A CB -0.675 18.340 19.000 0.025 0.000 0.818 376 A HN 0.313 nan 8.150 nan 0.000 0.445 377 L N -0.794 120.459 121.223 0.051 0.000 2.056 377 L HA -0.156 4.184 4.340 0.000 0.000 0.207 377 L C 2.576 179.514 176.870 0.113 0.000 1.078 377 L CA 0.934 55.814 54.840 0.067 0.000 0.749 377 L CB -0.524 41.572 42.059 0.061 0.000 0.901 377 L HN 0.379 nan 8.230 nan 0.000 0.433 378 L N -0.266 121.037 121.223 0.134 0.000 2.042 378 L HA -0.260 4.080 4.340 0.000 0.000 0.210 378 L C 2.667 179.648 176.870 0.185 0.000 1.076 378 L CA 1.516 56.498 54.840 0.237 0.000 0.749 378 L CB -0.483 41.678 42.059 0.171 0.000 0.893 378 L HN 0.232 nan 8.230 nan 0.000 0.432 379 K N -0.366 120.094 120.400 0.099 0.000 1.985 379 K HA -0.231 4.089 4.320 0.000 0.000 0.210 379 K C 2.103 178.715 176.600 0.019 0.000 1.047 379 K CA 1.460 57.778 56.287 0.052 0.000 0.932 379 K CB -0.347 32.175 32.500 0.037 0.000 0.716 379 K HN 0.174 nan 8.250 nan 0.000 0.439 380 E N 1.667 121.882 120.200 0.025 0.000 2.219 380 E HA -0.211 4.139 4.350 0.000 0.000 0.198 380 E C 1.235 177.822 176.600 -0.023 0.000 0.998 380 E CA 1.364 57.767 56.400 0.004 0.000 0.818 380 E CB 0.117 29.826 29.700 0.016 0.000 0.741 380 E HN 0.233 nan 8.360 nan 0.000 0.477 381 R N -1.167 119.323 120.500 -0.016 0.000 2.388 381 R HA 0.150 4.490 4.340 0.000 0.000 0.247 381 R C 1.095 177.160 176.300 -0.392 0.000 0.931 381 R CA 0.469 56.503 56.100 -0.109 0.000 1.082 381 R CB 0.413 30.744 30.300 0.052 0.000 1.135 381 R HN 0.275 nan 8.270 nan 0.000 0.525 382 G N 0.864 109.497 108.800 -0.278 0.000 2.179 382 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 382 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 382 G C -0.100 174.573 174.900 -0.378 0.000 0.977 382 G CA -0.256 44.637 45.100 -0.345 0.000 0.641 382 G HN 0.221 nan 8.290 nan 0.000 0.533 383 F N 1.728 121.680 119.950 0.003 0.000 2.411 383 F HA 0.466 4.993 4.527 0.000 0.000 0.355 383 F C 1.921 177.725 175.800 0.007 0.000 1.117 383 F CA 0.147 58.150 58.000 0.005 0.000 1.139 383 F CB 1.377 40.379 39.000 0.004 0.000 1.120 383 F HN 0.084 nan 8.300 nan 0.000 0.493 384 T N -2.175 112.478 114.554 0.165 0.000 2.995 384 T HA 0.038 4.388 4.350 0.000 0.000 0.269 384 T C 0.669 175.430 174.700 0.102 0.000 1.091 384 T CA 1.075 63.235 62.100 0.101 0.000 1.128 384 T CB -0.453 68.454 68.868 0.066 0.000 0.891 384 T HN 0.650 nan 8.240 nan 0.000 0.492 385 T N -2.422 112.206 114.554 0.124 0.000 2.816 385 T HA 0.549 4.899 4.350 0.000 0.000 0.299 385 T C 0.925 175.658 174.700 0.054 0.000 1.230 385 T CA -0.404 61.744 62.100 0.079 0.000 1.007 385 T CB 1.693 70.595 68.868 0.057 0.000 1.289 385 T HN -0.195 nan 8.240 nan 0.000 0.508 386 V N 1.081 121.001 119.914 0.010 0.000 2.343 386 V HA -0.172 3.948 4.120 0.000 0.000 0.247 386 V C 2.934 178.968 176.094 -0.101 0.000 1.051 386 V CA 2.618 64.885 62.300 -0.056 0.000 1.036 386 V CB -1.504 30.298 31.823 -0.035 0.000 0.654 386 V HN 1.105 nan 8.190 nan 0.000 0.451 387 T N -0.152 114.375 114.554 -0.045 0.000 2.737 387 T HA -0.250 4.100 4.350 0.000 0.000 0.269 387 T C 1.560 176.231 174.700 -0.049 0.000 1.040 387 T CA 1.943 64.018 62.100 -0.042 0.000 1.142 387 T CB -0.467 68.400 68.868 -0.002 0.000 0.861 387 T HN 0.497 nan 8.240 nan 0.000 0.456 388 D N 0.944 121.339 120.400 -0.008 0.000 2.218 388 D HA 0.047 4.687 4.640 0.000 0.000 0.204 388 D C 2.033 178.275 176.300 -0.096 0.000 0.976 388 D CA 0.902 54.949 54.000 0.077 0.000 0.853 388 D CB -0.212 40.760 40.800 0.287 0.000 0.939 388 D HN 0.450 nan 8.370 nan 0.000 0.481 389 A N -0.051 122.415 122.820 -0.591 0.000 2.178 389 A HA 0.132 4.452 4.320 0.000 0.000 0.211 389 A C 0.969 178.262 177.584 -0.486 0.000 1.157 389 A CA -0.207 51.134 52.037 -1.159 0.000 0.780 389 A CB -0.249 17.769 19.000 -1.638 0.000 0.828 389 A HN 0.138 nan 8.150 nan 0.000 0.476 390 I N 0.686 121.090 120.570 -0.277 0.000 2.662 390 I HA 0.204 4.374 4.170 0.000 0.000 0.285 390 I C 1.546 177.565 176.117 -0.164 0.000 1.161 390 I CA 1.202 62.390 61.300 -0.186 0.000 1.415 390 I CB 0.012 37.954 38.000 -0.097 0.000 1.385 390 I HN 0.440 nan 8.210 nan 0.000 0.552 391 G N 4.522 113.150 108.800 -0.288 0.000 2.162 391 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 391 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 391 G C 1.136 176.006 174.900 -0.050 0.000 0.976 391 G CA 0.470 45.355 45.100 -0.358 0.000 0.655 391 G HN 0.872 nan 8.290 nan 0.000 0.533 392 A N 0.150 122.940 122.820 -0.049 0.000 1.986 392 A HA -0.070 4.250 4.320 0.000 0.000 0.220 392 A C 2.058 179.666 177.584 0.040 0.000 1.171 392 A CA 2.390 54.459 52.037 0.054 0.000 0.640 392 A CB -0.356 18.720 19.000 0.127 0.000 0.811 392 A HN 0.460 nan 8.150 nan 0.000 0.451 393 D N -0.727 119.649 120.400 -0.039 0.000 2.117 393 D HA -0.136 4.504 4.640 0.000 0.000 0.197 393 D C 1.628 177.830 176.300 -0.163 0.000 0.987 393 D CA 1.387 55.304 54.000 -0.138 0.000 0.829 393 D CB -0.544 40.080 40.800 -0.293 0.000 0.961 393 D HN 0.690 nan 8.370 nan 0.000 0.460 394 H N 0.096 119.146 119.070 -0.032 0.000 2.524 394 H HA 0.109 4.665 4.556 0.000 0.000 0.282 394 H C 0.615 175.976 175.328 0.056 0.000 1.016 394 H CA 0.439 56.509 56.048 0.036 0.000 1.270 394 H CB 0.360 30.191 29.762 0.115 0.000 1.394 394 H HN 0.000 nan 8.280 nan 0.000 0.568 395 R N 1.616 122.208 120.500 0.153 0.000 4.071 395 R HA 0.268 4.608 4.340 0.000 0.000 0.220 395 R C 0.213 176.556 176.300 0.072 0.000 1.614 395 R CA -0.064 56.105 56.100 0.115 0.000 1.505 395 R CB 0.483 30.852 30.300 0.114 0.000 1.384 395 R HN 0.209 nan 8.270 nan 0.000 0.758 396 R N 0.000 120.534 120.500 0.057 0.000 2.786 396 R HA 0.000 4.340 4.340 0.000 0.000 0.208 396 R CA 0.000 56.121 56.100 0.035 0.000 0.921 396 R CB 0.000 30.311 30.300 0.018 0.000 0.687 396 R HN 0.000 nan 8.270 nan 0.000 0.535