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 2p6f_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKAKKLENLL KLLQLNNXXX XXXXXXXXXX XXDHKFWRTQ PVKDFDEKVV DATA SEQUENCE EEGPIDKPKT PEDISDKPLP LLSSFEWCSI DVDNKKQLED VFVLLNENYV DATA SEQUENCE EDRDAGFRFN YTKEFFNWAL KSPGWKKDWH IGVRVKETQK LVAFISAIPV DATA SEQUENCE TLGVRGKQVP SVEINFLCVH KQLRSKRLTP VLIKEITRRV NKCDIWHALY DATA SEQUENCE TAGIVLPAPV STCRYTHRPL NWKKLYEVDF TGLPDGHTEE DMIAENALPA DATA SEQUENCE KTKTAGLRKL KKEDIDQVFE LFKRYQSRFE LIQIFTKEEF EHNFIGEESL DATA SEQUENCE PLDKQVIFSY VVEQPDGKIT DFFSFYSLPF TILNNTKYKD LGIGYLYYYA DATA SEQUENCE TDADFQFKDR FDPKATKALK TRLCELIYDA CILAKNANMD VFNALTSQDN DATA SEQUENCE TLFLDDLKFG PGDGFLNFYL FNYRAKPITG GLNPDNSNDI KRRSNVGVVM DATA SEQUENCE L 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.317 176.300 0.029 0.000 2.045 5 D CA 0.000 54.019 54.000 0.032 0.000 0.868 5 D CB 0.000 40.815 40.800 0.024 0.000 0.688 6 K N 1.681 122.101 120.400 0.033 0.000 2.439 6 K HA 0.192 4.512 4.320 0.000 0.000 0.197 6 K C 1.758 178.386 176.600 0.048 0.000 1.041 6 K CA 0.852 57.158 56.287 0.031 0.000 0.970 6 K CB 0.097 32.616 32.500 0.031 0.000 0.773 6 K HN 0.235 nan 8.250 nan 0.000 0.479 7 A N 1.868 124.733 122.820 0.076 0.000 1.897 7 A HA -0.121 4.199 4.320 0.000 0.000 0.215 7 A C 2.213 179.851 177.584 0.090 0.000 1.181 7 A CA 1.333 53.454 52.037 0.141 0.000 0.620 7 A CB -0.252 18.857 19.000 0.182 0.000 0.821 7 A HN 0.240 nan 8.150 nan 0.000 0.443 8 K N -0.525 119.899 120.400 0.041 0.000 2.288 8 K HA -0.086 4.234 4.320 0.000 0.000 0.201 8 K C 1.946 178.493 176.600 -0.090 0.000 1.048 8 K CA 0.781 57.049 56.287 -0.032 0.000 0.956 8 K CB -0.026 32.470 32.500 -0.007 0.000 0.746 8 K HN 0.173 nan 8.250 nan 0.000 0.461 9 K N 0.802 121.170 120.400 -0.053 0.000 1.978 9 K HA -0.154 4.166 4.320 0.000 0.000 0.214 9 K C 2.038 178.577 176.600 -0.102 0.000 1.049 9 K CA 1.389 57.640 56.287 -0.059 0.000 0.939 9 K CB -0.399 32.086 32.500 -0.025 0.000 0.721 9 K HN 0.112 nan 8.250 nan 0.000 0.441 10 L N 1.368 122.529 121.223 -0.104 0.000 2.191 10 L HA -0.137 4.203 4.340 0.000 0.000 0.212 10 L C 2.451 179.127 176.870 -0.323 0.000 1.103 10 L CA 1.305 56.066 54.840 -0.132 0.000 0.769 10 L CB -0.389 41.655 42.059 -0.025 0.000 0.908 10 L HN 0.323 nan 8.230 nan 0.000 0.438 11 E N -0.131 119.720 120.200 -0.582 0.000 2.051 11 E HA -0.236 4.114 4.350 0.000 0.000 0.192 11 E C 1.946 178.315 176.600 -0.385 0.000 0.991 11 E CA 1.358 57.233 56.400 -0.877 0.000 0.799 11 E CB -0.017 29.145 29.700 -0.897 0.000 0.748 11 E HN 0.567 nan 8.360 nan 0.000 0.449 12 N N 0.140 118.697 118.700 -0.239 0.000 2.058 12 N HA -0.169 4.571 4.740 0.000 0.000 0.191 12 N C 2.045 177.488 175.510 -0.112 0.000 1.037 12 N CA 1.017 53.986 53.050 -0.136 0.000 0.848 12 N CB -0.168 38.263 38.487 -0.094 0.000 1.021 12 N HN 0.115 nan 8.380 nan 0.000 0.422 13 L N 0.915 122.072 121.223 -0.109 0.000 2.187 13 L HA -0.143 4.197 4.340 0.000 0.000 0.213 13 L C 2.165 178.982 176.870 -0.089 0.000 1.100 13 L CA 0.861 55.652 54.840 -0.081 0.000 0.765 13 L CB -0.337 41.682 42.059 -0.066 0.000 0.904 13 L HN 0.177 nan 8.230 nan 0.000 0.437 14 L N -1.064 120.088 121.223 -0.117 0.000 2.131 14 L HA -0.109 4.231 4.340 0.000 0.000 0.206 14 L C 2.340 179.148 176.870 -0.102 0.000 1.087 14 L CA 1.513 56.291 54.840 -0.104 0.000 0.767 14 L CB -0.378 41.625 42.059 -0.094 0.000 0.917 14 L HN 0.109 nan 8.230 nan 0.000 0.441 15 K N -0.802 119.544 120.400 -0.090 0.000 2.209 15 K HA -0.104 4.216 4.320 0.000 0.000 0.204 15 K C 1.924 178.492 176.600 -0.053 0.000 1.048 15 K CA 1.195 57.450 56.287 -0.054 0.000 0.940 15 K CB -0.154 32.325 32.500 -0.034 0.000 0.729 15 K HN 0.310 nan 8.250 nan 0.000 0.451 16 L N 0.153 121.340 121.223 -0.060 0.000 2.179 16 L HA -0.127 4.213 4.340 0.000 0.000 0.208 16 L C 1.933 178.765 176.870 -0.064 0.000 1.096 16 L CA 0.382 55.195 54.840 -0.044 0.000 0.779 16 L CB -0.265 41.773 42.059 -0.037 0.000 0.922 16 L HN 0.070 nan 8.230 nan 0.000 0.443 17 L N -0.502 120.655 121.223 -0.111 0.000 2.191 17 L HA -0.182 4.158 4.340 0.000 0.000 0.212 17 L C 2.402 179.084 176.870 -0.314 0.000 1.103 17 L CA 1.719 56.457 54.840 -0.171 0.000 0.769 17 L CB -0.454 41.489 42.059 -0.194 0.000 0.908 17 L HN 0.309 nan 8.230 nan 0.000 0.438 18 Q N -1.363 118.253 119.800 -0.307 0.000 2.396 18 Q HA 0.146 4.486 4.340 0.000 0.000 0.220 18 Q C 0.779 176.807 176.000 0.047 0.000 0.900 18 Q CA -0.352 55.211 55.803 -0.401 0.000 0.925 18 Q CB 0.346 28.885 28.738 -0.330 0.000 1.065 18 Q HN 0.380 nan 8.270 nan 0.000 0.535 19 L N 3.537 124.781 121.223 0.035 0.000 2.678 19 L HA -0.084 4.256 4.340 0.000 0.000 0.285 19 L C -0.411 176.540 176.870 0.136 0.000 1.233 19 L CA 0.462 55.353 54.840 0.086 0.000 0.920 19 L CB 0.200 42.286 42.059 0.045 0.000 1.176 19 L HN 0.273 nan 8.230 nan 0.000 0.495 20 N N 2.091 120.879 118.700 0.147 0.000 3.277 20 N HA 0.323 5.063 4.740 0.000 0.000 0.278 20 N C -1.363 174.213 175.510 0.110 0.000 1.544 20 N CA -0.979 52.157 53.050 0.143 0.000 0.869 20 N CB 0.672 39.274 38.487 0.192 0.000 1.584 20 N HN 0.542 nan 8.380 nan 0.000 0.564 38 H N 2.470 121.643 119.070 0.171 0.000 2.604 38 H HA -0.144 4.412 4.556 0.000 0.000 0.321 38 H C 0.525 175.971 175.328 0.198 0.000 1.132 38 H CA 0.763 56.949 56.048 0.231 0.000 1.129 38 H CB -0.754 29.162 29.762 0.257 0.000 1.526 38 H HN 0.533 nan 8.280 nan 0.000 0.415 39 K N -0.703 119.859 120.400 0.271 0.000 2.574 39 K HA -0.053 4.267 4.320 0.000 0.000 0.193 39 K C 1.545 178.278 176.600 0.221 0.000 1.035 39 K CA 0.937 57.341 56.287 0.196 0.000 0.982 39 K CB 0.055 32.640 32.500 0.141 0.000 0.795 39 K HN 0.336 nan 8.250 nan 0.000 0.491 40 F N -1.804 118.197 119.950 0.085 0.000 2.537 40 F HA 0.112 4.639 4.527 0.000 0.000 0.275 40 F C 1.323 177.100 175.800 -0.039 0.000 0.947 40 F CA -0.175 57.801 58.000 -0.041 0.000 1.238 40 F CB -0.328 38.572 39.000 -0.167 0.000 1.071 40 F HN -0.088 nan 8.300 nan 0.000 0.749 41 W N 2.764 123.893 121.300 -0.285 0.000 2.468 41 W HA -0.056 4.604 4.660 0.000 0.000 0.262 41 W C 2.430 178.794 176.519 -0.259 0.000 1.241 41 W CA 1.294 58.380 57.345 -0.431 0.000 1.232 41 W CB -0.098 29.205 29.460 -0.261 0.000 1.124 41 W HN 0.114 nan 8.180 nan 0.000 0.597 42 R N -0.138 120.414 120.500 0.087 0.000 2.193 42 R HA -0.035 4.305 4.340 0.000 0.000 0.213 42 R C 1.506 177.803 176.300 -0.005 0.000 1.055 42 R CA 1.660 57.802 56.100 0.071 0.000 0.995 42 R CB -1.208 29.160 30.300 0.113 0.000 0.893 42 R HN 0.102 nan 8.270 nan 0.000 0.459 43 T N -1.923 112.578 114.554 -0.088 0.000 3.235 43 T HA 0.171 4.521 4.350 0.000 0.000 0.251 43 T C 0.060 174.677 174.700 -0.139 0.000 1.060 43 T CA -0.491 61.551 62.100 -0.096 0.000 0.949 43 T CB 0.173 68.993 68.868 -0.081 0.000 1.020 43 T HN 0.082 nan 8.240 nan 0.000 0.564 44 Q N 1.925 121.652 119.800 -0.122 0.000 2.394 44 Q HA 0.386 4.726 4.340 0.000 0.000 0.273 44 Q C -2.881 173.110 176.000 -0.015 0.000 1.089 44 Q CA -2.348 53.421 55.803 -0.057 0.000 0.812 44 Q CB 2.326 31.035 28.738 -0.049 0.000 1.353 44 Q HN 0.088 nan 8.270 nan 0.000 0.438 45 P HA 0.086 nan 4.420 nan 0.000 0.231 45 P C -0.481 176.658 177.300 -0.269 0.000 1.811 45 P CA 0.003 62.969 63.100 -0.223 0.000 1.051 45 P CB -0.213 31.299 31.700 -0.314 0.000 1.951 46 V N -1.013 118.852 119.914 -0.081 0.000 2.864 46 V HA 0.509 4.629 4.120 0.000 0.000 0.314 46 V C 0.483 176.534 176.094 -0.073 0.000 1.073 46 V CA -1.569 60.702 62.300 -0.050 0.000 0.956 46 V CB 2.210 34.038 31.823 0.009 0.000 1.023 46 V HN 0.120 nan 8.190 nan 0.000 0.435 47 K N 1.135 121.494 120.400 -0.068 0.000 2.455 47 K HA 0.017 4.337 4.320 0.000 0.000 0.269 47 K C -0.660 175.854 176.600 -0.143 0.000 0.972 47 K CA 0.283 56.523 56.287 -0.080 0.000 0.938 47 K CB 0.481 32.949 32.500 -0.052 0.000 0.931 47 K HN 0.987 nan 8.250 nan 0.000 0.507 48 D N 0.809 121.139 120.400 -0.116 0.000 2.299 48 D HA 0.192 4.832 4.640 0.000 0.000 0.243 48 D C 0.723 176.959 176.300 -0.106 0.000 0.982 48 D CA -0.661 53.245 54.000 -0.156 0.000 0.924 48 D CB 0.702 41.483 40.800 -0.032 0.000 1.238 48 D HN 0.432 nan 8.370 nan 0.000 0.484 49 F N 0.335 120.308 119.950 0.039 0.000 2.225 49 F HA -0.190 4.337 4.527 0.000 0.000 0.302 49 F C 1.866 177.681 175.800 0.027 0.000 1.068 49 F CA 1.370 59.392 58.000 0.038 0.000 1.327 49 F CB 0.031 39.059 39.000 0.045 0.000 1.043 49 F HN 0.388 nan 8.300 nan 0.000 0.506 50 D N -1.126 119.382 120.400 0.180 0.000 2.449 50 D HA -0.051 4.589 4.640 0.000 0.000 0.210 50 D C 0.511 176.847 176.300 0.061 0.000 1.094 50 D CA -0.052 54.014 54.000 0.110 0.000 0.846 50 D CB -0.917 39.942 40.800 0.098 0.000 1.003 50 D HN 0.210 nan 8.370 nan 0.000 0.504 51 E N 1.762 121.987 120.200 0.042 0.000 2.406 51 E HA -0.065 4.285 4.350 0.000 0.000 0.247 51 E C -0.165 176.442 176.600 0.012 0.000 1.160 51 E CA 0.081 56.490 56.400 0.015 0.000 0.950 51 E CB 0.299 29.995 29.700 -0.006 0.000 0.993 51 E HN 0.120 nan 8.360 nan 0.000 0.472 52 K N 3.159 123.565 120.400 0.011 0.000 2.326 52 K HA 0.165 4.485 4.320 0.000 0.000 0.275 52 K C -0.872 175.726 176.600 -0.004 0.000 1.018 52 K CA -0.285 56.006 56.287 0.007 0.000 0.962 52 K CB 1.212 33.716 32.500 0.007 0.000 0.953 52 K HN 0.301 nan 8.250 nan 0.000 0.475 53 V N 5.643 125.554 119.914 -0.005 0.000 2.525 53 V HA 0.241 4.361 4.120 0.000 0.000 0.299 53 V C -0.136 175.950 176.094 -0.013 0.000 1.034 53 V CA -0.430 61.861 62.300 -0.015 0.000 0.863 53 V CB 1.738 33.551 31.823 -0.016 0.000 0.999 53 V HN 0.721 nan 8.190 nan 0.000 0.423 54 V N 4.459 124.361 119.914 -0.020 0.000 2.854 54 V HA 0.308 4.428 4.120 0.000 0.000 0.236 54 V C 1.004 177.085 176.094 -0.023 0.000 1.157 54 V CA 0.608 62.898 62.300 -0.018 0.000 1.187 54 V CB 0.102 31.915 31.823 -0.017 0.000 0.949 54 V HN 0.858 nan 8.190 nan 0.000 0.488 55 E N 1.928 122.107 120.200 -0.036 0.000 2.229 55 E HA 0.154 4.504 4.350 0.000 0.000 0.283 55 E C -0.671 175.886 176.600 -0.072 0.000 1.030 55 E CA -0.192 56.180 56.400 -0.047 0.000 0.836 55 E CB 0.680 30.348 29.700 -0.054 0.000 1.068 55 E HN 0.513 nan 8.360 nan 0.000 0.401 56 E N 2.772 122.935 120.200 -0.062 0.000 2.200 56 E HA 0.476 4.827 4.350 0.000 0.000 0.283 56 E C -0.140 176.311 176.600 -0.248 0.000 1.015 56 E CA -0.442 55.895 56.400 -0.103 0.000 0.819 56 E CB 1.699 31.438 29.700 0.065 0.000 1.081 56 E HN 0.687 nan 8.360 nan 0.000 0.397 57 G N 3.240 111.678 108.800 -0.602 0.000 2.561 57 G HA2 0.390 4.350 3.960 0.000 0.000 0.310 57 G HA3 0.390 4.350 3.960 0.000 0.000 0.310 57 G C -3.037 171.292 174.900 -0.953 0.000 1.292 57 G CA -0.887 43.805 45.100 -0.681 0.000 0.811 57 G HN 0.237 nan 8.290 nan 0.000 0.482 58 P HA 0.493 nan 4.420 nan 0.000 0.279 58 P C 0.392 177.620 177.300 -0.120 0.000 1.252 58 P CA -0.520 62.537 63.100 -0.072 0.000 0.811 58 P CB 1.554 33.361 31.700 0.179 0.000 1.035 59 I N -1.057 119.464 120.570 -0.082 0.000 2.628 59 I HA 0.068 4.238 4.170 0.000 0.000 0.255 59 I C 0.427 176.482 176.117 -0.104 0.000 1.119 59 I CA 0.875 62.111 61.300 -0.107 0.000 1.448 59 I CB -0.143 37.786 38.000 -0.118 0.000 1.133 59 I HN 0.210 nan 8.210 nan 0.000 0.438 60 D N 2.466 122.799 120.400 -0.113 0.000 2.264 60 D HA 0.130 4.770 4.640 0.000 0.000 0.249 60 D C -0.213 176.010 176.300 -0.129 0.000 1.070 60 D CA -0.310 53.621 54.000 -0.115 0.000 0.912 60 D CB 0.808 41.539 40.800 -0.115 0.000 1.193 60 D HN 0.136 nan 8.370 nan 0.000 0.427 61 K N 1.138 121.463 120.400 -0.124 0.000 2.448 61 K HA 0.231 4.551 4.320 0.000 0.000 0.278 61 K C -2.364 174.110 176.600 -0.210 0.000 1.009 61 K CA -1.178 55.027 56.287 -0.136 0.000 0.995 61 K CB -0.364 32.072 32.500 -0.106 0.000 0.917 61 K HN 0.042 nan 8.250 nan 0.000 0.481 62 P HA -0.103 nan 4.420 nan 0.000 0.259 62 P C -1.001 176.069 177.300 -0.384 0.000 1.155 62 P CA 0.665 63.578 63.100 -0.312 0.000 0.759 62 P CB 0.326 31.908 31.700 -0.198 0.000 0.753 63 K N 0.932 120.923 120.400 -0.682 0.000 2.466 63 K HA 0.710 5.030 4.320 0.000 0.000 0.260 63 K C -0.334 175.931 176.600 -0.560 0.000 1.011 63 K CA -0.788 55.122 56.287 -0.628 0.000 0.871 63 K CB 2.128 34.222 32.500 -0.677 0.000 1.404 63 K HN 0.430 nan 8.250 nan 0.000 0.450 64 T N -2.739 111.764 114.554 -0.085 0.000 2.906 64 T HA 0.329 4.679 4.350 0.000 0.000 0.295 64 T C -2.253 172.677 174.700 0.383 0.000 1.075 64 T CA -2.048 60.187 62.100 0.225 0.000 1.005 64 T CB 1.652 70.583 68.868 0.104 0.000 1.136 64 T HN 0.208 nan 8.240 nan 0.000 0.498 65 P HA -0.248 nan 4.420 nan 0.000 0.219 65 P C 1.287 178.667 177.300 0.133 0.000 1.153 65 P CA 1.608 64.825 63.100 0.196 0.000 0.865 65 P CB 0.191 31.959 31.700 0.112 0.000 0.788 66 E N 0.270 120.536 120.200 0.111 0.000 2.160 66 E HA -0.196 4.154 4.350 0.000 0.000 0.195 66 E C 1.569 178.212 176.600 0.071 0.000 0.991 66 E CA 1.519 57.961 56.400 0.070 0.000 0.810 66 E CB -0.845 28.885 29.700 0.051 0.000 0.742 66 E HN 0.187 nan 8.360 nan 0.000 0.466 67 D N -0.042 120.417 120.400 0.098 0.000 2.219 67 D HA -0.087 4.553 4.640 0.000 0.000 0.205 67 D C 0.306 176.666 176.300 0.100 0.000 0.970 67 D CA 0.538 54.590 54.000 0.088 0.000 0.851 67 D CB 0.089 40.941 40.800 0.086 0.000 0.943 67 D HN 0.231 nan 8.370 nan 0.000 0.488 68 I N 1.140 121.784 120.570 0.125 0.000 2.365 68 I HA 0.026 4.196 4.170 0.000 0.000 0.291 68 I C 0.954 177.092 176.117 0.035 0.000 1.004 68 I CA -0.423 60.928 61.300 0.085 0.000 1.311 68 I CB 1.288 39.331 38.000 0.073 0.000 1.401 68 I HN -0.212 nan 8.210 nan 0.000 0.491 69 S N 4.172 119.882 115.700 0.016 0.000 2.563 69 S HA -0.003 4.467 4.470 0.000 0.000 0.284 69 S C 0.612 175.201 174.600 -0.017 0.000 1.331 69 S CA -0.264 57.936 58.200 0.000 0.000 1.047 69 S CB 0.246 63.444 63.200 -0.005 0.000 0.859 69 S HN 0.652 nan 8.310 nan 0.000 0.514 70 D N 1.939 122.330 120.400 -0.015 0.000 2.501 70 D HA 0.160 4.800 4.640 0.000 0.000 0.226 70 D C 0.029 176.312 176.300 -0.029 0.000 1.198 70 D CA -0.338 53.647 54.000 -0.025 0.000 0.830 70 D CB 0.098 40.889 40.800 -0.016 0.000 1.014 70 D HN 0.393 nan 8.370 nan 0.000 0.496 71 K N 0.681 121.064 120.400 -0.029 0.000 2.375 71 K HA 0.530 4.850 4.320 0.000 0.000 0.249 71 K C -3.403 173.169 176.600 -0.046 0.000 0.942 71 K CA -1.802 54.471 56.287 -0.022 0.000 0.806 71 K CB 2.102 34.605 32.500 0.005 0.000 1.227 71 K HN -0.309 nan 8.250 nan 0.000 0.430 72 P HA 0.163 nan 4.420 nan 0.000 0.271 72 P C -0.282 177.046 177.300 0.047 0.000 1.216 72 P CA -0.483 62.534 63.100 -0.138 0.000 0.776 72 P CB 0.395 32.028 31.700 -0.111 0.000 0.881 73 L N 5.632 126.863 121.223 0.014 0.000 2.492 73 L HA 0.155 4.495 4.340 0.000 0.000 0.280 73 L C -1.824 175.281 176.870 0.391 0.000 1.240 73 L CA -0.721 54.223 54.840 0.174 0.000 0.831 73 L CB -0.672 41.457 42.059 0.116 0.000 1.100 73 L HN 0.369 nan 8.230 nan 0.000 0.505 74 P HA 0.279 nan 4.420 nan 0.000 0.275 74 P C -0.832 176.540 177.300 0.119 0.000 1.227 74 P CA -0.252 62.945 63.100 0.162 0.000 0.781 74 P CB 0.693 32.446 31.700 0.089 0.000 0.906 75 L N 1.551 122.787 121.223 0.023 0.000 2.341 75 L HA 0.458 4.798 4.340 0.000 0.000 0.267 75 L C 0.325 177.217 176.870 0.038 0.000 1.022 75 L CA -1.200 53.610 54.840 -0.049 0.000 0.844 75 L CB 0.614 42.543 42.059 -0.217 0.000 1.436 75 L HN 0.123 nan 8.230 nan 0.000 0.483 76 L N 0.832 122.144 121.223 0.149 0.000 2.358 76 L HA 0.208 4.548 4.340 0.000 0.000 0.274 76 L C 0.095 176.992 176.870 0.044 0.000 1.136 76 L CA -0.400 54.530 54.840 0.151 0.000 0.970 76 L CB 0.099 42.295 42.059 0.228 0.000 1.314 76 L HN 0.568 nan 8.230 nan 0.000 0.427 77 S N 2.693 118.365 115.700 -0.047 0.000 3.739 77 S HA -0.167 4.303 4.470 0.000 0.000 0.205 77 S C 1.082 175.492 174.600 -0.316 0.000 0.611 77 S CA 0.934 59.053 58.200 -0.135 0.000 1.381 77 S CB -0.844 62.300 63.200 -0.095 0.000 1.448 77 S HN 1.108 nan 8.310 nan 0.000 0.358 78 S N -0.623 114.831 115.700 -0.411 0.000 4.175 78 S HA 0.187 4.657 4.470 0.000 0.000 0.111 78 S C 0.002 174.135 174.600 -0.778 0.000 0.994 78 S CA -0.062 57.757 58.200 -0.636 0.000 0.926 78 S CB -1.112 nan 63.200 nan 0.000 0.707 78 S HN 0.544 nan 8.310 nan 0.000 0.764 79 F N 2.027 121.885 119.950 -0.154 0.000 2.579 79 F HA 0.714 5.241 4.527 0.000 0.000 0.324 79 F C 0.202 175.849 175.800 -0.255 0.000 1.058 79 F CA -0.673 57.202 58.000 -0.209 0.000 0.944 79 F CB 1.557 40.394 39.000 -0.272 0.000 1.245 79 F HN 0.316 nan 8.300 nan 0.000 0.477 80 E N 0.036 120.200 120.200 -0.060 0.000 2.367 80 E HA 0.399 4.749 4.350 0.000 0.000 0.273 80 E C -2.130 174.361 176.600 -0.182 0.000 0.903 80 E CA -1.097 55.218 56.400 -0.142 0.000 0.764 80 E CB 1.621 31.306 29.700 -0.024 0.000 1.252 80 E HN 0.553 nan 8.360 nan 0.000 0.446 81 W N 1.892 123.213 121.300 0.036 0.000 2.266 81 W HA 0.372 5.032 4.660 0.000 0.000 0.317 81 W C 0.284 176.816 176.519 0.023 0.000 1.310 81 W CA -0.488 56.867 57.345 0.017 0.000 1.207 81 W CB 0.802 30.263 29.460 0.001 0.000 1.199 81 W HN 0.621 nan 8.180 nan 0.000 0.544 82 C N 0.645 120.107 119.300 0.270 0.000 2.667 82 C HA 0.837 5.297 4.460 0.000 0.000 0.323 82 C C -0.107 174.990 174.990 0.179 0.000 1.214 82 C CA -1.000 58.124 59.018 0.178 0.000 1.721 82 C CB 1.305 29.119 27.740 0.124 0.000 2.275 82 C HN 0.542 nan 8.230 nan 0.000 0.491 83 S N 2.484 118.267 115.700 0.139 0.000 2.474 83 S HA 0.500 4.970 4.470 0.000 0.000 0.321 83 S C -0.130 174.569 174.600 0.166 0.000 1.080 83 S CA -0.331 57.955 58.200 0.143 0.000 1.106 83 S CB 0.376 63.634 63.200 0.097 0.000 0.984 83 S HN 0.636 nan 8.310 nan 0.000 0.464 84 I N 3.337 124.043 120.570 0.226 0.000 2.517 84 I HA 0.110 4.280 4.170 0.000 0.000 0.285 84 I C 0.541 176.805 176.117 0.244 0.000 1.106 84 I CA -0.103 61.321 61.300 0.205 0.000 1.402 84 I CB 0.151 38.290 38.000 0.231 0.000 1.399 84 I HN 0.533 nan 8.210 nan 0.000 0.535 85 D N 5.835 126.342 120.400 0.178 0.000 2.277 85 D HA 0.156 4.796 4.640 0.000 0.000 0.249 85 D C 1.034 177.412 176.300 0.131 0.000 1.134 85 D CA -0.361 53.775 54.000 0.227 0.000 0.863 85 D CB 1.728 42.631 40.800 0.172 0.000 1.143 85 D HN 0.271 nan 8.370 nan 0.000 0.458 86 V N 3.528 123.503 119.914 0.103 0.000 2.626 86 V HA -0.144 3.976 4.120 0.000 0.000 0.252 86 V C 1.629 177.704 176.094 -0.031 0.000 1.067 86 V CA 1.408 63.644 62.300 -0.106 0.000 1.081 86 V CB -0.312 31.255 31.823 -0.426 0.000 0.686 86 V HN 0.608 nan 8.190 nan 0.000 0.468 87 D N 0.051 120.485 120.400 0.056 0.000 2.213 87 D HA -0.066 4.574 4.640 0.000 0.000 0.205 87 D C 1.186 177.523 176.300 0.062 0.000 0.961 87 D CA 0.425 54.467 54.000 0.070 0.000 0.853 87 D CB -0.214 40.659 40.800 0.121 0.000 0.967 87 D HN 0.480 nan 8.370 nan 0.000 0.496 88 N N 2.019 120.758 118.700 0.065 0.000 2.394 88 N HA -0.063 4.677 4.740 0.000 0.000 0.288 88 N C 1.073 176.599 175.510 0.026 0.000 1.272 88 N CA -0.103 52.975 53.050 0.045 0.000 1.004 88 N CB 0.298 38.812 38.487 0.046 0.000 1.393 88 N HN -0.000 nan 8.380 nan 0.000 0.488 89 K N 1.657 122.079 120.400 0.036 0.000 2.148 89 K HA -0.296 4.024 4.320 0.000 0.000 0.213 89 K C 1.347 177.957 176.600 0.017 0.000 1.050 89 K CA 1.293 57.606 56.287 0.044 0.000 0.932 89 K CB -0.045 32.486 32.500 0.052 0.000 0.717 89 K HN 0.505 nan 8.250 nan 0.000 0.462 90 K N 1.226 121.624 120.400 -0.002 0.000 2.007 90 K HA -0.113 4.207 4.320 0.000 0.000 0.206 90 K C 2.274 178.823 176.600 -0.086 0.000 1.047 90 K CA 1.356 57.622 56.287 -0.035 0.000 0.937 90 K CB -0.212 32.277 32.500 -0.018 0.000 0.718 90 K HN 0.314 nan 8.250 nan 0.000 0.438 91 Q N 0.482 120.246 119.800 -0.060 0.000 2.135 91 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 91 Q C 2.062 177.963 176.000 -0.165 0.000 0.981 91 Q CA 1.125 56.883 55.803 -0.076 0.000 0.856 91 Q CB -0.129 28.601 28.738 -0.013 0.000 0.902 91 Q HN 0.082 nan 8.270 nan 0.000 0.425 92 L N 0.757 121.883 121.223 -0.162 0.000 2.217 92 L HA -0.108 4.232 4.340 0.000 0.000 0.211 92 L C 2.067 178.618 176.870 -0.532 0.000 1.107 92 L CA 1.529 56.223 54.840 -0.243 0.000 0.783 92 L CB -0.241 41.780 42.059 -0.062 0.000 0.919 92 L HN 0.176 nan 8.230 nan 0.000 0.442 93 E N -0.717 119.147 120.200 -0.560 0.000 2.072 93 E HA -0.237 4.113 4.350 0.000 0.000 0.191 93 E C 1.484 177.507 176.600 -0.962 0.000 0.985 93 E CA 1.319 57.062 56.400 -1.094 0.000 0.801 93 E CB 0.065 29.536 29.700 -0.382 0.000 0.750 93 E HN 0.465 nan 8.360 nan 0.000 0.452 94 D N 0.002 120.100 120.400 -0.503 0.000 2.182 94 D HA -0.152 4.488 4.640 0.000 0.000 0.201 94 D C 1.942 178.000 176.300 -0.404 0.000 0.986 94 D CA 0.877 54.672 54.000 -0.343 0.000 0.847 94 D CB -0.073 40.606 40.800 -0.202 0.000 0.942 94 D HN 0.113 nan 8.370 nan 0.000 0.467 95 V N 1.084 120.657 119.914 -0.568 0.000 2.255 95 V HA -0.208 3.912 4.120 0.000 0.000 0.243 95 V C 2.246 178.034 176.094 -0.510 0.000 1.038 95 V CA 1.721 63.599 62.300 -0.704 0.000 1.008 95 V CB -0.773 30.392 31.823 -1.097 0.000 0.645 95 V HN 0.181 nan 8.190 nan 0.000 0.449 96 F N 0.392 120.217 119.950 -0.208 0.000 2.234 96 F HA -0.035 4.492 4.527 0.000 0.000 0.299 96 F C 2.089 177.907 175.800 0.030 0.000 1.087 96 F CA 0.915 58.933 58.000 0.030 0.000 1.340 96 F CB -1.809 37.337 39.000 0.243 0.000 1.031 96 F HN -0.014 nan 8.300 nan 0.000 0.500 97 V N 1.017 120.965 119.914 0.057 0.000 2.427 97 V HA -0.222 3.898 4.120 0.000 0.000 0.248 97 V C 2.505 178.638 176.094 0.066 0.000 1.051 97 V CA 1.557 63.926 62.300 0.115 0.000 1.048 97 V CB -0.733 31.103 31.823 0.022 0.000 0.666 97 V HN 0.474 nan 8.190 nan 0.000 0.456 98 L N -0.520 120.690 121.223 -0.021 0.000 2.017 98 L HA -0.122 4.218 4.340 0.000 0.000 0.208 98 L C 2.226 179.135 176.870 0.065 0.000 1.073 98 L CA 1.950 56.802 54.840 0.021 0.000 0.745 98 L CB -0.433 41.601 42.059 -0.041 0.000 0.894 98 L HN 0.132 nan 8.230 nan 0.000 0.432 99 L N -0.485 120.752 121.223 0.022 0.000 2.023 99 L HA -0.166 4.174 4.340 0.000 0.000 0.205 99 L C 2.382 179.385 176.870 0.222 0.000 1.073 99 L CA 1.492 56.370 54.840 0.063 0.000 0.745 99 L CB -1.311 40.575 42.059 -0.288 0.000 0.900 99 L HN 0.369 nan 8.230 nan 0.000 0.435 100 N N 0.408 119.268 118.700 0.266 0.000 2.094 100 N HA -0.211 4.529 4.740 0.000 0.000 0.191 100 N C 1.745 177.383 175.510 0.213 0.000 1.023 100 N CA 1.329 54.557 53.050 0.298 0.000 0.857 100 N CB -0.171 38.482 38.487 0.276 0.000 1.013 100 N HN 0.428 nan 8.380 nan 0.000 0.426 101 E N -0.106 120.188 120.200 0.156 0.000 2.112 101 E HA 0.065 4.415 4.350 0.000 0.000 0.190 101 E C 0.786 177.423 176.600 0.061 0.000 0.979 101 E CA 0.584 57.039 56.400 0.091 0.000 0.814 101 E CB 0.087 29.829 29.700 0.070 0.000 0.762 101 E HN 0.377 nan 8.360 nan 0.000 0.460 102 N N -0.713 118.042 118.700 0.091 0.000 2.205 102 N HA -0.011 4.729 4.740 0.000 0.000 0.201 102 N C 0.667 176.244 175.510 0.112 0.000 1.128 102 N CA 0.100 53.175 53.050 0.040 0.000 0.867 102 N CB 0.449 38.928 38.487 -0.012 0.000 0.996 102 N HN 0.133 nan 8.380 nan 0.000 0.503 103 Y N 1.234 121.570 120.300 0.060 0.000 2.516 103 Y HA 0.089 4.639 4.550 0.000 0.000 0.291 103 Y C 0.578 176.559 175.900 0.134 0.000 1.131 103 Y CA 0.555 58.688 58.100 0.055 0.000 1.281 103 Y CB 0.598 39.036 38.460 -0.036 0.000 1.013 103 Y HN -0.277 nan 8.280 nan 0.000 0.554 104 V N 2.870 122.910 119.914 0.210 0.000 2.293 104 V HA 0.075 4.195 4.120 0.000 0.000 0.275 104 V C 0.765 176.838 176.094 -0.034 0.000 1.021 104 V CA -0.731 61.622 62.300 0.087 0.000 0.815 104 V CB 1.122 32.892 31.823 -0.089 0.000 1.025 104 V HN 0.275 nan 8.190 nan 0.000 0.448 105 E N 2.197 122.381 120.200 -0.026 0.000 2.114 105 E HA -0.223 4.127 4.350 0.000 0.000 0.199 105 E C 0.710 177.274 176.600 -0.061 0.000 1.008 105 E CA 0.994 57.369 56.400 -0.041 0.000 0.810 105 E CB -0.047 29.642 29.700 -0.019 0.000 0.739 105 E HN 0.674 nan 8.360 nan 0.000 0.456 106 D N 0.931 121.280 120.400 -0.085 0.000 2.343 106 D HA 0.007 4.647 4.640 0.000 0.000 0.255 106 D C 0.947 177.165 176.300 -0.136 0.000 1.187 106 D CA -0.137 53.802 54.000 -0.101 0.000 0.875 106 D CB 0.793 41.527 40.800 -0.111 0.000 1.136 106 D HN -0.090 nan 8.370 nan 0.000 0.469 107 R N 3.035 123.477 120.500 -0.097 0.000 2.075 107 R HA -0.099 4.241 4.340 0.000 0.000 0.232 107 R C 0.433 176.670 176.300 -0.105 0.000 1.126 107 R CA 1.023 57.067 56.100 -0.093 0.000 0.963 107 R CB -0.308 29.956 30.300 -0.061 0.000 0.858 107 R HN 0.504 nan 8.270 nan 0.000 0.435 108 D N 0.532 120.877 120.400 -0.092 0.000 2.538 108 D HA 0.141 4.781 4.640 0.000 0.000 0.234 108 D C 0.769 177.006 176.300 -0.106 0.000 1.191 108 D CA 0.061 54.013 54.000 -0.079 0.000 0.828 108 D CB 0.497 41.268 40.800 -0.047 0.000 0.981 108 D HN 0.152 nan 8.370 nan 0.000 0.490 109 A N 0.173 122.872 122.820 -0.202 0.000 2.206 109 A HA 0.365 4.685 4.320 0.000 0.000 0.211 109 A C 2.181 179.625 177.584 -0.234 0.000 1.158 109 A CA 0.743 52.593 52.037 -0.312 0.000 0.761 109 A CB -0.335 18.275 19.000 -0.650 0.000 0.801 109 A HN 0.357 nan 8.150 nan 0.000 0.473 110 G N -1.721 107.003 108.800 -0.127 0.000 2.234 110 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 110 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 110 G C 0.126 175.115 174.900 0.148 0.000 0.987 110 G CA 0.670 45.800 45.100 0.049 0.000 0.625 110 G HN 1.539 nan 8.290 nan 0.000 0.532 111 F N -0.858 119.092 119.950 0.001 0.000 2.601 111 F HA 0.927 5.454 4.527 0.000 0.000 0.309 111 F C -0.482 175.199 175.800 -0.198 0.000 1.089 111 F CA -1.999 55.956 58.000 -0.075 0.000 0.940 111 F CB 1.192 40.210 39.000 0.030 0.000 1.273 111 F HN 0.037 nan 8.300 nan 0.000 0.450 112 R N 1.831 122.292 120.500 -0.066 0.000 2.803 112 R HA 0.455 4.795 4.340 0.000 0.000 0.276 112 R C -1.453 174.742 176.300 -0.175 0.000 0.978 112 R CA -1.087 54.965 56.100 -0.080 0.000 0.939 112 R CB 1.920 32.231 30.300 0.017 0.000 1.179 112 R HN 0.734 nan 8.270 nan 0.000 0.472 113 F N 1.314 121.161 119.950 -0.173 0.000 2.563 113 F HA 0.027 4.554 4.527 0.000 0.000 0.363 113 F C 1.604 177.380 175.800 -0.039 0.000 1.123 113 F CA 0.767 58.703 58.000 -0.107 0.000 1.307 113 F CB 0.401 39.405 39.000 0.007 0.000 1.115 113 F HN 0.280 nan 8.300 nan 0.000 0.592 114 N N 4.122 122.857 118.700 0.058 0.000 2.976 114 N HA 0.101 4.841 4.740 0.000 0.000 0.255 114 N C -1.339 174.072 175.510 -0.164 0.000 1.312 114 N CA -0.332 52.712 53.050 -0.010 0.000 0.897 114 N CB 0.131 38.604 38.487 -0.023 0.000 1.184 114 N HN 0.448 nan 8.380 nan 0.000 0.497 115 Y N 1.071 121.295 120.300 -0.128 0.000 2.526 115 Y HA 0.027 4.577 4.550 0.000 0.000 0.330 115 Y C 1.518 177.219 175.900 -0.332 0.000 1.156 115 Y CA 0.196 58.088 58.100 -0.346 0.000 1.419 115 Y CB 0.814 39.084 38.460 -0.317 0.000 1.250 115 Y HN 0.225 nan 8.280 nan 0.000 0.540 116 T N -0.726 113.712 114.554 -0.193 0.000 2.912 116 T HA 0.293 4.643 4.350 0.000 0.000 0.288 116 T C 0.736 175.369 174.700 -0.112 0.000 1.030 116 T CA -1.099 60.809 62.100 -0.320 0.000 1.020 116 T CB 1.600 70.349 68.868 -0.198 0.000 1.056 116 T HN 0.737 nan 8.240 nan 0.000 0.480 117 K N 0.942 121.231 120.400 -0.184 0.000 2.286 117 K HA -0.192 4.128 4.320 0.000 0.000 0.203 117 K C 1.292 177.984 176.600 0.154 0.000 1.045 117 K CA 1.713 58.113 56.287 0.189 0.000 0.935 117 K CB -0.253 32.402 32.500 0.259 0.000 0.737 117 K HN 0.641 nan 8.250 nan 0.000 0.460 118 E N 0.683 120.931 120.200 0.079 0.000 2.072 118 E HA -0.107 4.243 4.350 0.000 0.000 0.191 118 E C 1.636 178.314 176.600 0.130 0.000 0.985 118 E CA 1.159 57.605 56.400 0.076 0.000 0.801 118 E CB -0.305 29.409 29.700 0.024 0.000 0.750 118 E HN 0.389 nan 8.360 nan 0.000 0.452 119 F N 0.102 120.047 119.950 -0.009 0.000 2.075 119 F HA -0.157 4.371 4.527 0.000 0.000 0.297 119 F C 1.738 177.575 175.800 0.063 0.000 1.113 119 F CA 1.504 59.505 58.000 0.001 0.000 1.218 119 F CB -0.284 38.623 39.000 -0.155 0.000 0.984 119 F HN -0.016 nan 8.300 nan 0.000 0.472 120 F N 0.192 120.235 119.950 0.155 0.000 2.293 120 F HA -0.156 4.371 4.527 0.000 0.000 0.300 120 F C 2.124 177.850 175.800 -0.123 0.000 1.086 120 F CA 1.054 59.017 58.000 -0.062 0.000 1.375 120 F CB -0.572 38.410 39.000 -0.030 0.000 1.045 120 F HN 0.039 nan 8.300 nan 0.000 0.516 121 N N -0.865 117.914 118.700 0.133 0.000 2.381 121 N HA -0.205 4.535 4.740 0.000 0.000 0.182 121 N C 1.425 176.970 175.510 0.058 0.000 1.025 121 N CA 0.851 53.926 53.050 0.042 0.000 0.888 121 N CB -0.210 38.315 38.487 0.064 0.000 0.965 121 N HN 0.391 nan 8.380 nan 0.000 0.438 122 W N 0.499 121.709 121.300 -0.149 0.000 2.526 122 W HA 0.306 4.966 4.660 0.000 0.000 0.294 122 W C 2.085 178.527 176.519 -0.127 0.000 1.181 122 W CA 1.217 58.447 57.345 -0.192 0.000 1.373 122 W CB -0.674 28.608 29.460 -0.297 0.000 1.112 122 W HN 0.012 nan 8.180 nan 0.000 0.545 123 A N 0.555 123.137 122.820 -0.397 0.000 1.854 123 A HA -0.059 4.261 4.320 0.000 0.000 0.214 123 A C 2.059 179.531 177.584 -0.187 0.000 1.192 123 A CA 1.732 53.475 52.037 -0.489 0.000 0.611 123 A CB -1.063 17.750 19.000 -0.312 0.000 0.832 123 A HN 0.309 nan 8.150 nan 0.000 0.442 124 L N -0.926 120.229 121.223 -0.113 0.000 2.291 124 L HA -0.008 4.332 4.340 0.000 0.000 0.214 124 L C 1.515 178.153 176.870 -0.386 0.000 1.120 124 L CA 0.731 55.467 54.840 -0.174 0.000 0.799 124 L CB -0.316 41.478 42.059 -0.441 0.000 0.925 124 L HN 0.173 nan 8.230 nan 0.000 0.446 125 K N 0.884 120.984 120.400 -0.500 0.000 2.627 125 K HA 0.101 4.421 4.320 0.000 0.000 0.212 125 K C 0.586 176.841 176.600 -0.574 0.000 1.041 125 K CA -0.066 55.730 56.287 -0.818 0.000 1.205 125 K CB 0.164 32.374 32.500 -0.485 0.000 0.936 125 K HN 0.079 nan 8.250 nan 0.000 0.489 126 S N 2.912 118.369 115.700 -0.404 0.000 2.549 126 S HA 0.104 4.575 4.470 0.000 0.000 0.286 126 S C -2.307 172.201 174.600 -0.154 0.000 1.314 126 S CA -1.102 56.816 58.200 -0.469 0.000 1.062 126 S CB 0.400 63.522 63.200 -0.131 0.000 0.865 126 S HN 0.091 nan 8.310 nan 0.000 0.498 127 P HA 0.225 nan 4.420 nan 0.000 0.266 127 P C 0.758 178.094 177.300 0.060 0.000 1.215 127 P CA 0.694 63.794 63.100 -0.000 0.000 0.763 127 P CB 0.331 32.004 31.700 -0.046 0.000 0.806 128 G N 2.733 111.567 108.800 0.056 0.000 2.211 128 G HA2 -0.139 3.821 3.960 0.000 0.000 0.201 128 G HA3 -0.139 3.821 3.960 0.000 0.000 0.201 128 G C -0.035 174.808 174.900 -0.095 0.000 0.997 128 G CA -0.317 44.757 45.100 -0.043 0.000 0.652 128 G HN 0.633 nan 8.290 nan 0.000 0.500 129 W N 1.749 122.977 121.300 -0.120 0.000 2.170 129 W HA 0.699 5.359 4.660 0.000 0.000 0.342 129 W C -0.448 175.900 176.519 -0.284 0.000 1.294 129 W CA -0.043 57.224 57.345 -0.131 0.000 1.246 129 W CB 0.300 29.772 29.460 0.021 0.000 1.156 129 W HN -0.006 nan 8.180 nan 0.000 0.572 130 K N 3.100 123.234 120.400 -0.443 0.000 2.371 130 K HA 0.198 4.518 4.320 0.000 0.000 0.251 130 K C 0.977 177.359 176.600 -0.363 0.000 0.934 130 K CA -0.910 54.973 56.287 -0.674 0.000 0.798 130 K CB 2.506 34.441 32.500 -0.942 0.000 1.204 130 K HN 0.400 nan 8.250 nan 0.000 0.427 131 K N 0.627 120.890 120.400 -0.228 0.000 2.113 131 K HA -0.158 4.162 4.320 0.000 0.000 0.208 131 K C 0.580 177.189 176.600 0.014 0.000 1.047 131 K CA 1.479 57.826 56.287 0.100 0.000 0.928 131 K CB 0.188 32.740 32.500 0.087 0.000 0.716 131 K HN 0.459 nan 8.250 nan 0.000 0.446 132 D N -0.689 119.644 120.400 -0.112 0.000 2.348 132 D HA -0.113 4.527 4.640 0.000 0.000 0.216 132 D C 1.117 177.489 176.300 0.121 0.000 0.970 132 D CA 0.730 54.708 54.000 -0.037 0.000 0.889 132 D CB 0.061 40.800 40.800 -0.101 0.000 0.912 132 D HN 0.328 nan 8.370 nan 0.000 0.524 133 W N 0.570 121.724 121.300 -0.244 0.000 3.211 133 W HA 0.057 4.717 4.660 0.000 0.000 0.292 133 W C 0.552 176.921 176.519 -0.250 0.000 1.268 133 W CA -0.194 56.992 57.345 -0.265 0.000 1.702 133 W CB -0.373 28.931 29.460 -0.260 0.000 1.092 133 W HN 0.026 nan 8.180 nan 0.000 0.643 134 H N 0.769 119.940 119.070 0.168 0.000 2.726 134 H HA 0.244 4.800 4.556 0.000 0.000 0.244 134 H C -0.095 175.191 175.328 -0.071 0.000 1.669 134 H CA -0.635 55.426 56.048 0.022 0.000 1.293 134 H CB -0.643 29.250 29.762 0.219 0.000 1.640 134 H HN -0.163 nan 8.280 nan 0.000 0.553 135 I N 1.152 121.635 120.570 -0.145 0.000 2.529 135 I HA 0.301 4.471 4.170 0.000 0.000 0.284 135 I C 1.244 177.330 176.117 -0.053 0.000 1.082 135 I CA 0.372 61.635 61.300 -0.063 0.000 1.406 135 I CB 1.331 39.274 38.000 -0.094 0.000 1.405 135 I HN 0.456 nan 8.210 nan 0.000 0.548 136 G N 4.532 113.437 108.800 0.175 0.000 2.574 136 G HA2 0.686 4.646 3.960 0.000 0.000 0.299 136 G HA3 0.686 4.646 3.960 0.000 0.000 0.299 136 G C -1.707 173.308 174.900 0.192 0.000 1.298 136 G CA -0.507 44.731 45.100 0.230 0.000 0.952 136 G HN 0.335 nan 8.290 nan 0.000 0.477 137 V N 1.260 121.220 119.914 0.076 0.000 2.409 137 V HA 0.526 4.646 4.120 0.000 0.000 0.291 137 V C -0.002 176.065 176.094 -0.044 0.000 1.020 137 V CA -0.738 61.513 62.300 -0.081 0.000 0.848 137 V CB 1.345 32.992 31.823 -0.292 0.000 0.990 137 V HN 0.702 nan 8.190 nan 0.000 0.430 138 R N 2.898 123.393 120.500 -0.007 0.000 2.604 138 R HA 0.685 5.025 4.340 0.000 0.000 0.287 138 R C -1.098 175.267 176.300 0.110 0.000 0.970 138 R CA -0.850 55.270 56.100 0.034 0.000 0.946 138 R CB 2.375 32.692 30.300 0.028 0.000 1.127 138 R HN 0.490 nan 8.270 nan 0.000 0.473 139 V N 3.846 123.828 119.914 0.114 0.000 2.488 139 V HA 0.014 4.134 4.120 0.000 0.000 0.277 139 V C 1.458 177.546 176.094 -0.010 0.000 1.046 139 V CA -0.034 62.331 62.300 0.108 0.000 0.986 139 V CB 1.000 32.867 31.823 0.072 0.000 0.989 139 V HN 0.758 nan 8.190 nan 0.000 0.475 140 K N 3.074 123.429 120.400 -0.075 0.000 1.986 140 K HA -0.266 4.054 4.320 0.000 0.000 0.230 140 K C 1.922 178.488 176.600 -0.057 0.000 1.048 140 K CA 2.524 58.765 56.287 -0.076 0.000 1.008 140 K CB -0.086 32.343 32.500 -0.119 0.000 0.737 140 K HN 0.756 nan 8.250 nan 0.000 0.447 141 E N -0.553 119.605 120.200 -0.069 0.000 2.077 141 E HA -0.173 4.177 4.350 0.000 0.000 0.193 141 E C 2.085 178.662 176.600 -0.039 0.000 0.989 141 E CA 1.842 58.211 56.400 -0.052 0.000 0.800 141 E CB -0.103 29.562 29.700 -0.057 0.000 0.746 141 E HN 0.561 nan 8.360 nan 0.000 0.452 142 T N -2.127 112.403 114.554 -0.040 0.000 2.942 142 T HA -0.092 4.258 4.350 0.000 0.000 0.265 142 T C 0.966 175.652 174.700 -0.024 0.000 1.062 142 T CA 0.415 62.496 62.100 -0.031 0.000 1.139 142 T CB 0.230 69.077 68.868 -0.036 0.000 0.883 142 T HN -0.043 nan 8.240 nan 0.000 0.468 143 Q N 0.162 119.949 119.800 -0.020 0.000 2.503 143 Q HA -0.148 4.192 4.340 0.000 0.000 0.267 143 Q C -0.091 175.901 176.000 -0.014 0.000 1.030 143 Q CA 0.842 56.638 55.803 -0.012 0.000 1.041 143 Q CB -1.798 26.933 28.738 -0.010 0.000 1.406 143 Q HN 0.818 nan 8.270 nan 0.000 0.524 144 K N 0.920 121.308 120.400 -0.020 0.000 2.276 144 K HA 0.337 4.657 4.320 0.000 0.000 0.283 144 K C -0.069 176.516 176.600 -0.025 0.000 1.044 144 K CA -0.519 55.749 56.287 -0.032 0.000 0.944 144 K CB 0.494 32.961 32.500 -0.055 0.000 1.012 144 K HN 0.061 nan 8.250 nan 0.000 0.472 145 L N 5.831 127.037 121.223 -0.028 0.000 2.410 145 L HA 0.058 4.398 4.340 0.000 0.000 0.273 145 L C 0.371 177.230 176.870 -0.018 0.000 1.152 145 L CA 0.490 55.321 54.840 -0.015 0.000 0.855 145 L CB 1.442 43.488 42.059 -0.022 0.000 1.129 145 L HN 0.654 nan 8.230 nan 0.000 0.463 146 V N 1.498 121.399 119.914 -0.021 0.000 3.451 146 V HA 0.778 4.898 4.120 0.000 0.000 0.288 146 V C 0.286 176.384 176.094 0.006 0.000 1.502 146 V CA 0.408 62.696 62.300 -0.020 0.000 1.026 146 V CB -0.350 31.409 31.823 -0.107 0.000 0.840 146 V HN 0.853 nan 8.190 nan 0.000 0.437 147 A N -0.019 122.811 122.820 0.017 0.000 2.594 147 A HA 0.914 5.234 4.320 0.000 0.000 0.291 147 A C -1.764 175.944 177.584 0.208 0.000 1.105 147 A CA -0.627 51.446 52.037 0.060 0.000 0.694 147 A CB 2.611 21.582 19.000 -0.048 0.000 1.291 147 A HN 0.799 nan 8.150 nan 0.000 0.410 148 F N -0.147 119.817 119.950 0.023 0.000 2.669 148 F HA 0.665 5.192 4.527 0.000 0.000 0.315 148 F C -1.755 174.088 175.800 0.072 0.000 1.109 148 F CA -0.402 57.623 58.000 0.042 0.000 1.028 148 F CB 1.455 40.456 39.000 0.001 0.000 1.287 148 F HN 0.650 nan 8.300 nan 0.000 0.452 149 I N 4.739 124.993 120.570 -0.526 0.000 2.611 149 I HA 0.431 4.601 4.170 0.000 0.000 0.287 149 I C -1.460 174.348 176.117 -0.516 0.000 1.184 149 I CA 0.094 61.183 61.300 -0.350 0.000 1.054 149 I CB 1.504 39.405 38.000 -0.165 0.000 1.257 149 I HN 0.541 nan 8.210 nan 0.000 0.435 150 S N 5.174 120.685 115.700 -0.314 0.000 2.651 150 S HA 0.946 5.416 4.470 0.000 0.000 0.291 150 S C -0.668 173.953 174.600 0.035 0.000 1.141 150 S CA -0.148 58.011 58.200 -0.068 0.000 1.027 150 S CB 1.606 64.989 63.200 0.305 0.000 1.043 150 S HN 0.789 nan 8.310 nan 0.000 0.530 151 A N 3.244 126.130 122.820 0.110 0.000 2.429 151 A HA 0.643 4.963 4.320 0.000 0.000 0.289 151 A C -0.721 177.003 177.584 0.234 0.000 1.043 151 A CA -0.772 51.291 52.037 0.044 0.000 0.722 151 A CB 0.559 19.405 19.000 -0.257 0.000 1.243 151 A HN 0.930 nan 8.150 nan 0.000 0.415 152 I N 0.618 121.320 120.570 0.221 0.000 2.441 152 I HA 0.757 4.927 4.170 0.000 0.000 0.295 152 I C -2.684 173.566 176.117 0.222 0.000 0.994 152 I CA -2.744 58.722 61.300 0.278 0.000 1.144 152 I CB 2.366 40.498 38.000 0.219 0.000 1.314 152 I HN 0.276 nan 8.210 nan 0.000 0.445 153 P HA 0.318 nan 4.420 nan 0.000 0.286 153 P C -0.615 176.754 177.300 0.115 0.000 1.269 153 P CA -0.241 63.000 63.100 0.234 0.000 0.787 153 P CB 1.747 33.654 31.700 0.345 0.000 0.920 154 V N 0.117 120.074 119.914 0.072 0.000 3.167 154 V HA 0.771 4.891 4.120 0.000 0.000 0.310 154 V C -0.704 175.395 176.094 0.009 0.000 1.207 154 V CA -0.825 61.478 62.300 0.006 0.000 1.059 154 V CB 1.822 33.622 31.823 -0.038 0.000 1.079 154 V HN 0.401 nan 8.190 nan 0.000 0.446 155 T N 3.232 117.768 114.554 -0.030 0.000 2.963 155 T HA 0.554 4.904 4.350 0.000 0.000 0.343 155 T C -0.283 174.393 174.700 -0.041 0.000 1.146 155 T CA -0.161 61.931 62.100 -0.013 0.000 1.016 155 T CB 0.290 69.163 68.868 0.009 0.000 1.046 155 T HN 0.638 nan 8.240 nan 0.000 0.496 156 L N 2.923 124.118 121.223 -0.047 0.000 2.369 156 L HA 0.394 4.734 4.340 0.000 0.000 0.279 156 L C 1.207 178.028 176.870 -0.082 0.000 1.108 156 L CA -0.470 54.331 54.840 -0.065 0.000 0.852 156 L CB 0.398 42.404 42.059 -0.089 0.000 1.169 156 L HN 0.723 nan 8.230 nan 0.000 0.452 157 G N 4.002 112.775 108.800 -0.044 0.000 2.444 157 G HA2 0.378 4.338 3.960 0.000 0.000 0.303 157 G HA3 0.378 4.338 3.960 0.000 0.000 0.303 157 G C -0.153 174.712 174.900 -0.059 0.000 1.032 157 G CA -0.270 44.807 45.100 -0.039 0.000 1.137 157 G HN 0.391 nan 8.290 nan 0.000 0.430 158 V N 4.081 123.930 119.914 -0.108 0.000 2.240 158 V HA 0.364 4.484 4.120 0.000 0.000 0.265 158 V C 0.867 176.939 176.094 -0.037 0.000 1.073 158 V CA -0.774 61.458 62.300 -0.114 0.000 0.857 158 V CB -0.156 31.495 31.823 -0.286 0.000 1.114 158 V HN 0.985 nan 8.190 nan 0.000 0.469 159 R N 3.320 123.809 120.500 -0.018 0.000 3.152 159 R HA -0.223 4.117 4.340 0.000 0.000 0.252 159 R C 1.386 177.682 176.300 -0.007 0.000 0.930 159 R CA 0.607 56.703 56.100 -0.007 0.000 0.642 159 R CB -1.323 28.982 30.300 0.009 0.000 1.205 159 R HN 1.351 nan 8.270 nan 0.000 0.452 160 G N -0.128 108.661 108.800 -0.017 0.000 2.609 160 G HA2 -0.408 3.552 3.960 0.000 0.000 0.235 160 G HA3 -0.408 3.552 3.960 0.000 0.000 0.235 160 G C 0.218 175.115 174.900 -0.006 0.000 1.177 160 G CA 0.789 45.879 45.100 -0.017 0.000 0.707 160 G HN 0.399 nan 8.290 nan 0.000 0.513 161 K N 1.393 121.797 120.400 0.007 0.000 2.401 161 K HA 0.346 4.666 4.320 0.000 0.000 0.278 161 K C 0.313 176.909 176.600 -0.007 0.000 1.018 161 K CA 0.044 56.344 56.287 0.021 0.000 0.981 161 K CB 0.918 33.461 32.500 0.071 0.000 0.933 161 K HN 0.491 nan 8.250 nan 0.000 0.477 162 Q N 1.823 121.621 119.800 -0.003 0.000 2.256 162 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 162 Q C -1.396 174.578 176.000 -0.042 0.000 0.936 162 Q CA -0.682 55.108 55.803 -0.022 0.000 0.903 162 Q CB 1.446 30.186 28.738 0.004 0.000 1.263 162 Q HN 0.302 nan 8.270 nan 0.000 0.440 163 V N 5.558 125.416 119.914 -0.093 0.000 2.385 163 V HA 0.329 4.449 4.120 0.000 0.000 0.277 163 V C -2.421 173.645 176.094 -0.046 0.000 1.012 163 V CA -1.809 60.401 62.300 -0.151 0.000 0.832 163 V CB 1.182 32.755 31.823 -0.416 0.000 1.028 163 V HN 0.797 nan 8.190 nan 0.000 0.436 164 P HA 0.224 nan 4.420 nan 0.000 0.264 164 P C -0.021 177.384 177.300 0.175 0.000 1.229 164 P CA 0.687 63.856 63.100 0.117 0.000 0.780 164 P CB 0.452 32.248 31.700 0.161 0.000 0.808 165 S N 2.115 117.887 115.700 0.121 0.000 2.840 165 S HA 0.753 5.223 4.470 0.000 0.000 0.307 165 S C -0.858 173.789 174.600 0.078 0.000 1.180 165 S CA -0.900 57.383 58.200 0.138 0.000 0.846 165 S CB 1.459 64.742 63.200 0.138 0.000 1.233 165 S HN 0.228 nan 8.310 nan 0.000 0.548 166 V N 0.469 120.414 119.914 0.051 0.000 2.808 166 V HA 0.470 4.590 4.120 0.000 0.000 0.308 166 V C -1.511 174.601 176.094 0.029 0.000 1.099 166 V CA -0.557 61.737 62.300 -0.010 0.000 0.920 166 V CB 1.887 33.576 31.823 -0.223 0.000 1.014 166 V HN 0.949 nan 8.190 nan 0.000 0.425 167 E N 5.387 125.617 120.200 0.051 0.000 2.259 167 E HA 0.494 4.844 4.350 0.000 0.000 0.281 167 E C -0.871 175.756 176.600 0.045 0.000 1.027 167 E CA -0.206 56.242 56.400 0.080 0.000 0.838 167 E CB 1.815 31.573 29.700 0.095 0.000 1.066 167 E HN 0.517 nan 8.360 nan 0.000 0.401 168 I N 3.379 123.986 120.570 0.061 0.000 2.404 168 I HA 0.328 4.498 4.170 0.000 0.000 0.293 168 I C -0.084 176.042 176.117 0.014 0.000 0.992 168 I CA -0.517 60.791 61.300 0.012 0.000 1.149 168 I CB 1.287 39.260 38.000 -0.044 0.000 1.315 168 I HN 0.463 nan 8.210 nan 0.000 0.446 169 N N 4.327 123.004 118.700 -0.039 0.000 2.825 169 N HA 0.438 5.178 4.740 0.000 0.000 0.253 169 N C -0.492 175.012 175.510 -0.010 0.000 1.426 169 N CA -0.431 52.502 53.050 -0.196 0.000 0.851 169 N CB 1.895 40.001 38.487 -0.635 0.000 1.470 169 N HN 0.539 nan 8.380 nan 0.000 0.517 170 F N -1.089 119.061 119.950 0.334 0.000 3.074 170 F HA -0.259 4.268 4.527 0.000 0.000 0.289 170 F C 0.462 176.512 175.800 0.417 0.000 0.863 170 F CA -0.218 58.019 58.000 0.394 0.000 1.121 170 F CB -1.283 37.968 39.000 0.417 0.000 1.169 170 F HN 0.296 nan 8.300 nan 0.000 0.570 171 L N 1.508 122.966 121.223 0.392 0.000 2.513 171 L HA 0.468 4.808 4.340 0.000 0.000 0.272 171 L C 0.009 177.043 176.870 0.274 0.000 1.187 171 L CA -0.095 54.898 54.840 0.255 0.000 0.895 171 L CB 0.964 43.095 42.059 0.119 0.000 1.147 171 L HN 0.368 nan 8.230 nan 0.000 0.483 172 C N 4.649 124.096 119.300 0.245 0.000 2.985 172 C HA 0.753 5.213 4.460 0.000 0.000 0.332 172 C C -0.956 174.103 174.990 0.115 0.000 1.164 172 C CA -0.573 58.556 59.018 0.186 0.000 1.347 172 C CB 1.604 29.518 27.740 0.289 0.000 1.764 172 C HN 0.727 nan 8.230 nan 0.000 0.489 173 V N 4.319 124.268 119.914 0.058 0.000 2.588 173 V HA 0.361 4.481 4.120 0.000 0.000 0.304 173 V C -0.079 176.049 176.094 0.057 0.000 1.042 173 V CA -0.477 61.844 62.300 0.035 0.000 0.877 173 V CB 1.528 33.341 31.823 -0.016 0.000 0.996 173 V HN 0.984 nan 8.190 nan 0.000 0.425 174 H N 3.764 122.825 119.070 -0.015 0.000 3.140 174 H HA -0.027 4.529 4.556 0.000 0.000 0.316 174 H C 1.335 176.659 175.328 -0.007 0.000 0.986 174 H CA 1.013 57.059 56.048 -0.004 0.000 1.397 174 H CB 0.646 30.402 29.762 -0.010 0.000 1.377 174 H HN 0.625 nan 8.280 nan 0.000 0.585 175 K N 2.990 123.195 120.400 -0.325 0.000 2.089 175 K HA -0.307 4.013 4.320 0.000 0.000 0.210 175 K C 1.988 178.560 176.600 -0.046 0.000 1.048 175 K CA 1.899 58.083 56.287 -0.171 0.000 0.926 175 K CB -0.025 32.352 32.500 -0.205 0.000 0.714 175 K HN 0.614 nan 8.250 nan 0.000 0.448 176 Q N 0.966 120.797 119.800 0.053 0.000 2.181 176 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 176 Q C 1.236 177.309 176.000 0.121 0.000 0.980 176 Q CA 1.305 57.205 55.803 0.162 0.000 0.862 176 Q CB 0.075 29.011 28.738 0.330 0.000 0.905 176 Q HN 0.486 nan 8.270 nan 0.000 0.429 177 L N -1.848 119.449 121.223 0.123 0.000 3.209 177 L HA 0.537 4.877 4.340 0.000 0.000 0.279 177 L C -0.315 176.558 176.870 0.006 0.000 1.301 177 L CA -0.713 54.158 54.840 0.052 0.000 1.004 177 L CB 0.484 42.563 42.059 0.034 0.000 1.402 177 L HN -0.186 nan 8.230 nan 0.000 0.577 178 R N -0.120 120.385 120.500 0.009 0.000 2.583 178 R HA 0.401 4.741 4.340 0.000 0.000 0.268 178 R C 0.675 176.973 176.300 -0.005 0.000 1.101 178 R CA 0.038 56.133 56.100 -0.009 0.000 1.180 178 R CB 0.893 31.187 30.300 -0.010 0.000 1.128 178 R HN 0.427 nan 8.270 nan 0.000 0.568 179 S N 0.017 115.714 115.700 -0.006 0.000 3.521 179 S HA -0.118 4.352 4.470 0.000 0.000 0.328 179 S C 0.333 174.931 174.600 -0.003 0.000 1.165 179 S CA 1.137 59.338 58.200 0.002 0.000 0.941 179 S CB -0.797 62.410 63.200 0.011 0.000 0.951 179 S HN 0.603 nan 8.310 nan 0.000 0.539 180 K N 0.167 120.555 120.400 -0.020 0.000 2.438 180 K HA 0.248 4.568 4.320 0.000 0.000 0.205 180 K C 0.657 177.230 176.600 -0.045 0.000 1.033 180 K CA -0.456 55.817 56.287 -0.024 0.000 1.089 180 K CB 0.423 32.908 32.500 -0.026 0.000 0.857 180 K HN 0.323 nan 8.250 nan 0.000 0.522 181 R N 0.057 120.524 120.500 -0.056 0.000 3.936 181 R HA -0.175 4.165 4.340 0.000 0.000 0.366 181 R C 0.995 177.208 176.300 -0.144 0.000 1.158 181 R CA 0.365 56.411 56.100 -0.089 0.000 0.969 181 R CB -2.258 28.003 30.300 -0.066 0.000 1.504 181 R HN 0.177 nan 8.270 nan 0.000 0.538 182 L N 0.990 122.129 121.223 -0.139 0.000 2.217 182 L HA -0.045 4.295 4.340 0.000 0.000 0.211 182 L C 2.060 178.817 176.870 -0.188 0.000 1.107 182 L CA 2.389 57.127 54.840 -0.170 0.000 0.783 182 L CB -0.242 41.704 42.059 -0.188 0.000 0.919 182 L HN 0.211 nan 8.230 nan 0.000 0.442 183 T N 0.249 114.686 114.554 -0.195 0.000 2.607 183 T HA -0.151 4.199 4.350 0.000 0.000 0.267 183 T C -0.355 174.093 174.700 -0.421 0.000 1.049 183 T CA 1.868 63.831 62.100 -0.228 0.000 1.162 183 T CB -1.489 67.281 68.868 -0.164 0.000 0.863 183 T HN 0.251 nan 8.240 nan 0.000 0.424 184 P HA -0.068 nan 4.420 nan 0.000 0.215 184 P C 1.708 178.610 177.300 -0.664 0.000 1.157 184 P CA 0.737 63.038 63.100 -1.332 0.000 0.874 184 P CB -0.350 30.469 31.700 -1.468 0.000 0.790 185 V N -1.032 118.671 119.914 -0.353 0.000 2.469 185 V HA -0.230 3.890 4.120 0.000 0.000 0.251 185 V C 2.391 178.491 176.094 0.010 0.000 1.064 185 V CA 1.640 63.876 62.300 -0.107 0.000 1.066 185 V CB -1.297 30.507 31.823 -0.031 0.000 0.667 185 V HN 0.079 nan 8.190 nan 0.000 0.461 186 L N -0.746 120.445 121.223 -0.054 0.000 2.044 186 L HA -0.062 4.278 4.340 0.000 0.000 0.205 186 L C 2.332 179.087 176.870 -0.191 0.000 1.075 186 L CA 1.504 56.329 54.840 -0.025 0.000 0.747 186 L CB -0.456 41.580 42.059 -0.038 0.000 0.903 186 L HN 0.203 nan 8.230 nan 0.000 0.435 187 I N -0.273 120.129 120.570 -0.280 0.000 2.493 187 I HA -0.248 3.922 4.170 0.000 0.000 0.254 187 I C 2.386 178.335 176.117 -0.280 0.000 1.160 187 I CA 1.245 62.349 61.300 -0.326 0.000 1.445 187 I CB -0.229 37.542 38.000 -0.381 0.000 1.086 187 I HN 0.222 nan 8.210 nan 0.000 0.433 188 K N 0.308 120.586 120.400 -0.204 0.000 2.103 188 K HA -0.184 4.136 4.320 0.000 0.000 0.204 188 K C 2.047 178.534 176.600 -0.188 0.000 1.052 188 K CA 1.151 57.364 56.287 -0.125 0.000 0.945 188 K CB -0.021 32.451 32.500 -0.046 0.000 0.722 188 K HN 0.109 nan 8.250 nan 0.000 0.443 189 E N 1.561 121.613 120.200 -0.247 0.000 2.076 189 E HA -0.123 4.227 4.350 0.000 0.000 0.190 189 E C 1.786 178.138 176.600 -0.415 0.000 0.979 189 E CA 0.577 56.743 56.400 -0.391 0.000 0.807 189 E CB -0.144 29.144 29.700 -0.688 0.000 0.761 189 E HN 0.140 nan 8.360 nan 0.000 0.454 190 I N 0.554 120.893 120.570 -0.384 0.000 2.208 190 I HA -0.251 3.919 4.170 0.000 0.000 0.245 190 I C 1.902 177.763 176.117 -0.426 0.000 1.097 190 I CA 1.854 62.916 61.300 -0.397 0.000 1.363 190 I CB -0.718 37.062 38.000 -0.366 0.000 1.051 190 I HN 0.117 nan 8.210 nan 0.000 0.413 191 T N 0.916 115.243 114.554 -0.379 0.000 2.652 191 T HA -0.270 4.080 4.350 0.000 0.000 0.267 191 T C 2.045 176.572 174.700 -0.287 0.000 1.039 191 T CA 1.890 63.788 62.100 -0.337 0.000 1.153 191 T CB -0.429 68.277 68.868 -0.270 0.000 0.863 191 T HN 0.382 nan 8.240 nan 0.000 0.428 192 R N 0.950 121.305 120.500 -0.241 0.000 2.112 192 R HA -0.184 4.156 4.340 0.000 0.000 0.242 192 R C 2.603 178.783 176.300 -0.201 0.000 1.137 192 R CA 1.749 57.733 56.100 -0.194 0.000 0.944 192 R CB -0.132 30.056 30.300 -0.187 0.000 0.857 192 R HN 0.411 nan 8.270 nan 0.000 0.435 193 R N -0.405 119.968 120.500 -0.212 0.000 2.075 193 R HA -0.075 4.265 4.340 0.000 0.000 0.232 193 R C 2.377 178.657 176.300 -0.034 0.000 1.126 193 R CA 1.510 57.568 56.100 -0.070 0.000 0.963 193 R CB -0.468 29.849 30.300 0.027 0.000 0.858 193 R HN 0.125 nan 8.270 nan 0.000 0.435 194 V N 2.170 121.861 119.914 -0.371 0.000 2.287 194 V HA -0.274 3.846 4.120 0.000 0.000 0.248 194 V C 1.848 177.691 176.094 -0.419 0.000 1.053 194 V CA 1.945 63.928 62.300 -0.528 0.000 1.027 194 V CB -0.676 30.699 31.823 -0.746 0.000 0.646 194 V HN 0.427 nan 8.190 nan 0.000 0.447 195 N N -0.408 117.989 118.700 -0.505 0.000 2.223 195 N HA -0.179 4.561 4.740 0.000 0.000 0.185 195 N C 1.898 177.024 175.510 -0.640 0.000 1.016 195 N CA 0.699 53.235 53.050 -0.857 0.000 0.863 195 N CB -0.102 38.036 38.487 -0.582 0.000 0.983 195 N HN 0.242 nan 8.380 nan 0.000 0.429 196 K N 0.995 121.224 120.400 -0.286 0.000 2.147 196 K HA -0.008 4.312 4.320 0.000 0.000 0.205 196 K C 1.077 177.618 176.600 -0.098 0.000 1.049 196 K CA 0.667 56.873 56.287 -0.135 0.000 0.936 196 K CB -0.340 32.120 32.500 -0.067 0.000 0.722 196 K HN 0.246 nan 8.250 nan 0.000 0.446 197 C N 1.199 120.452 119.300 -0.078 0.000 2.480 197 C HA 0.137 4.597 4.460 0.000 0.000 0.317 197 C C 0.352 175.303 174.990 -0.065 0.000 1.300 197 C CA -0.618 58.394 59.018 -0.010 0.000 1.706 197 C CB -1.295 26.535 27.740 0.149 0.000 1.840 197 C HN 0.488 nan 8.230 nan 0.000 0.596 198 D N 0.222 120.492 120.400 -0.217 0.000 3.076 198 D HA -0.146 4.494 4.640 0.000 0.000 0.218 198 D C -0.191 175.919 176.300 -0.316 0.000 1.156 198 D CA 0.781 54.703 54.000 -0.130 0.000 0.921 198 D CB -0.768 40.133 40.800 0.167 0.000 1.113 198 D HN 0.351 nan 8.370 nan 0.000 0.418 199 I N -0.373 119.866 120.570 -0.552 0.000 2.359 199 I HA 0.214 4.384 4.170 0.000 0.000 0.294 199 I C 0.918 176.637 176.117 -0.664 0.000 0.987 199 I CA -0.340 60.751 61.300 -0.347 0.000 1.225 199 I CB 0.981 38.913 38.000 -0.112 0.000 1.366 199 I HN 0.056 nan 8.210 nan 0.000 0.466 200 W N 3.511 124.826 121.300 0.025 0.000 2.714 200 W HA 0.237 4.897 4.660 0.000 0.000 0.353 200 W C 0.715 177.031 176.519 -0.339 0.000 0.999 200 W CA -0.068 57.178 57.345 -0.164 0.000 1.629 200 W CB 0.341 29.648 29.460 -0.255 0.000 1.106 200 W HN 0.420 nan 8.180 nan 0.000 0.545 201 H N -0.260 118.980 119.070 0.283 0.000 2.855 201 H HA 0.837 5.393 4.556 0.000 0.000 0.363 201 H C -0.616 174.851 175.328 0.231 0.000 1.185 201 H CA -0.924 55.295 56.048 0.286 0.000 1.174 201 H CB 1.940 31.843 29.762 0.236 0.000 1.857 201 H HN -0.216 nan 8.280 nan 0.000 0.565 202 A N 1.261 124.340 122.820 0.430 0.000 2.574 202 A HA 0.455 4.776 4.320 0.000 0.000 0.297 202 A C -1.856 175.936 177.584 0.348 0.000 1.062 202 A CA -0.572 51.662 52.037 0.329 0.000 0.686 202 A CB 2.001 21.189 19.000 0.314 0.000 1.285 202 A HN 0.410 nan 8.150 nan 0.000 0.403 203 L N 2.387 123.769 121.223 0.264 0.000 2.296 203 L HA 0.861 5.201 4.340 0.000 0.000 0.286 203 L C -1.198 175.870 176.870 0.330 0.000 1.023 203 L CA -0.251 54.733 54.840 0.241 0.000 0.812 203 L CB 1.101 43.260 42.059 0.167 0.000 1.223 203 L HN 0.835 nan 8.230 nan 0.000 0.421 204 Y N 1.408 121.834 120.300 0.210 0.000 2.513 204 Y HA 0.789 5.339 4.550 0.000 0.000 0.340 204 Y C -0.773 175.274 175.900 0.245 0.000 1.055 204 Y CA -0.869 57.345 58.100 0.189 0.000 1.020 204 Y CB 1.029 39.587 38.460 0.162 0.000 1.301 204 Y HN 0.660 nan 8.280 nan 0.000 0.453 205 T N 0.527 115.211 114.554 0.216 0.000 2.912 205 T HA 0.978 5.328 4.350 0.000 0.000 0.288 205 T C -0.633 174.189 174.700 0.202 0.000 1.030 205 T CA -0.324 61.795 62.100 0.033 0.000 1.020 205 T CB 1.675 70.398 68.868 -0.240 0.000 1.056 205 T HN 1.626 nan 8.240 nan 0.000 0.480 206 A N 0.885 123.829 122.820 0.207 0.000 2.547 206 A HA 0.800 5.120 4.320 0.000 0.000 0.297 206 A C 1.018 178.724 177.584 0.202 0.000 1.056 206 A CA -0.423 51.765 52.037 0.253 0.000 0.688 206 A CB 1.085 20.285 19.000 0.334 0.000 1.282 206 A HN 1.182 nan 8.150 nan 0.000 0.400 207 G N 1.323 110.248 108.800 0.207 0.000 2.418 207 G HA2 0.087 4.047 3.960 0.000 0.000 0.217 207 G HA3 0.087 4.047 3.960 0.000 0.000 0.217 207 G C 0.985 176.013 174.900 0.214 0.000 1.158 207 G CA 1.468 46.702 45.100 0.224 0.000 0.771 207 G HN 1.159 nan 8.290 nan 0.000 0.545 208 I N -0.409 120.284 120.570 0.204 0.000 3.211 208 I HA 0.469 4.639 4.170 0.000 0.000 0.297 208 I C -0.441 175.817 176.117 0.235 0.000 1.095 208 I CA -0.712 60.708 61.300 0.199 0.000 1.239 208 I CB 0.987 39.095 38.000 0.181 0.000 1.455 208 I HN -0.123 nan 8.210 nan 0.000 0.630 209 V N 4.061 124.115 119.914 0.233 0.000 2.347 209 V HA 0.442 4.562 4.120 0.000 0.000 0.280 209 V C 0.183 176.458 176.094 0.302 0.000 1.021 209 V CA -0.348 62.130 62.300 0.297 0.000 0.847 209 V CB 0.914 32.883 31.823 0.243 0.000 0.990 209 V HN 0.570 nan 8.190 nan 0.000 0.444 210 L N 5.920 127.254 121.223 0.185 0.000 2.333 210 L HA 0.632 4.972 4.340 0.000 0.000 0.263 210 L C -2.561 174.113 176.870 -0.326 0.000 1.014 210 L CA -2.261 52.442 54.840 -0.228 0.000 0.820 210 L CB 1.405 42.997 42.059 -0.779 0.000 1.352 210 L HN 0.290 nan 8.230 nan 0.000 0.421 211 P HA -0.024 nan 4.420 nan 0.000 0.252 211 P C -0.158 176.732 177.300 -0.683 0.000 1.136 211 P CA 1.084 63.602 63.100 -0.969 0.000 0.778 211 P CB 0.075 31.437 31.700 -0.564 0.000 0.722 212 A N 3.576 125.951 122.820 -0.742 0.000 3.040 212 A HA -0.076 4.244 4.320 0.000 0.000 0.279 212 A C -2.305 175.328 177.584 0.081 0.000 1.380 212 A CA -0.749 51.150 52.037 -0.231 0.000 0.734 212 A CB -2.331 16.572 19.000 -0.161 0.000 1.061 212 A HN 0.316 nan 8.150 nan 0.000 0.446 213 P HA 0.256 nan 4.420 nan 0.000 0.265 213 P C 1.078 178.324 177.300 -0.091 0.000 1.222 213 P CA 0.442 63.452 63.100 -0.149 0.000 0.767 213 P CB 1.384 33.057 31.700 -0.045 0.000 0.801 214 V N 2.776 122.612 119.914 -0.130 0.000 2.809 214 V HA -0.057 4.064 4.120 0.000 0.000 0.256 214 V C 0.831 176.897 176.094 -0.046 0.000 1.080 214 V CA 2.009 64.279 62.300 -0.051 0.000 1.102 214 V CB 0.013 31.817 31.823 -0.032 0.000 0.705 214 V HN 0.645 nan 8.190 nan 0.000 0.475 215 S N -2.046 113.631 115.700 -0.039 0.000 2.643 215 S HA 0.598 5.068 4.470 0.000 0.000 0.270 215 S C -0.924 173.736 174.600 0.100 0.000 1.166 215 S CA -0.197 58.008 58.200 0.008 0.000 0.815 215 S CB 2.350 65.487 63.200 -0.104 0.000 1.139 215 S HN 0.257 nan 8.310 nan 0.000 0.472 216 T N 1.683 116.308 114.554 0.118 0.000 3.109 216 T HA 0.519 4.869 4.350 0.000 0.000 0.311 216 T C -0.856 173.961 174.700 0.195 0.000 1.011 216 T CA -0.393 61.793 62.100 0.144 0.000 1.026 216 T CB 0.530 69.424 68.868 0.043 0.000 1.047 216 T HN 0.702 nan 8.240 nan 0.000 0.448 217 C N 2.095 121.548 119.300 0.254 0.000 2.423 217 C HA 0.813 5.273 4.460 0.000 0.000 0.378 217 C C 0.273 175.321 174.990 0.098 0.000 1.244 217 C CA -0.882 58.243 59.018 0.179 0.000 1.978 217 C CB 1.365 29.245 27.740 0.232 0.000 2.252 217 C HN 0.872 nan 8.230 nan 0.000 0.526 218 R N 0.101 120.568 120.500 -0.054 0.000 2.575 218 R HA 0.422 4.762 4.340 0.000 0.000 0.293 218 R C -1.675 174.450 176.300 -0.291 0.000 0.983 218 R CA -0.349 55.576 56.100 -0.292 0.000 0.887 218 R CB 0.925 31.096 30.300 -0.216 0.000 1.184 218 R HN 0.818 nan 8.270 nan 0.000 0.445 219 Y N 1.457 121.639 120.300 -0.196 0.000 2.480 219 Y HA 0.094 4.644 4.550 0.000 0.000 0.338 219 Y C 0.815 176.577 175.900 -0.230 0.000 1.220 219 Y CA 0.621 58.648 58.100 -0.123 0.000 1.430 219 Y CB 1.207 39.629 38.460 -0.063 0.000 1.311 219 Y HN 0.506 nan 8.280 nan 0.000 0.575 220 T N -0.241 114.327 114.554 0.023 0.000 2.991 220 T HA 0.338 4.688 4.350 0.000 0.000 0.303 220 T C -1.242 173.450 174.700 -0.015 0.000 1.015 220 T CA -1.176 60.870 62.100 -0.090 0.000 1.007 220 T CB 0.688 69.618 68.868 0.103 0.000 1.034 220 T HN 0.492 nan 8.240 nan 0.000 0.446 221 H N 2.508 121.618 119.070 0.068 0.000 2.502 221 H HA 0.628 5.184 4.556 0.000 0.000 0.327 221 H C -0.125 175.097 175.328 -0.175 0.000 1.099 221 H CA -0.904 55.109 56.048 -0.058 0.000 1.323 221 H CB 1.113 30.825 29.762 -0.085 0.000 1.450 221 H HN 0.373 nan 8.280 nan 0.000 0.502 222 R N 3.257 123.602 120.500 -0.259 0.000 2.422 222 R HA 0.318 4.658 4.340 0.000 0.000 0.307 222 R C -3.023 173.102 176.300 -0.291 0.000 1.004 222 R CA -2.645 53.145 56.100 -0.515 0.000 0.882 222 R CB 0.803 30.280 30.300 -1.372 0.000 1.164 222 R HN 0.416 nan 8.270 nan 0.000 0.489 223 P HA 0.113 nan 4.420 nan 0.000 0.267 223 P C 0.302 177.503 177.300 -0.166 0.000 1.209 223 P CA 0.100 63.131 63.100 -0.115 0.000 0.763 223 P CB 0.643 32.371 31.700 0.047 0.000 0.816 224 L N 1.824 122.934 121.223 -0.189 0.000 2.664 224 L HA 0.276 4.616 4.340 0.000 0.000 0.233 224 L C 0.800 177.578 176.870 -0.154 0.000 1.113 224 L CA 0.480 55.192 54.840 -0.212 0.000 0.896 224 L CB 0.031 41.932 42.059 -0.262 0.000 1.163 224 L HN 0.384 nan 8.230 nan 0.000 0.497 225 N N -0.782 117.845 118.700 -0.121 0.000 2.824 225 N HA -0.013 4.727 4.740 0.000 0.000 0.224 225 N C -0.082 175.393 175.510 -0.057 0.000 1.418 225 N CA -0.435 52.558 53.050 -0.094 0.000 0.743 225 N CB 0.296 38.686 38.487 -0.162 0.000 1.395 225 N HN 0.163 nan 8.380 nan 0.000 0.548 226 W N 3.789 125.015 121.300 -0.123 0.000 2.355 226 W HA -0.017 4.643 4.660 0.000 0.000 0.309 226 W C 1.946 178.438 176.519 -0.045 0.000 1.206 226 W CA 1.503 58.793 57.345 -0.092 0.000 1.284 226 W CB 0.237 29.642 29.460 -0.092 0.000 1.145 226 W HN 0.278 nan 8.180 nan 0.000 0.502 227 K N 1.037 121.548 120.400 0.185 0.000 2.044 227 K HA -0.270 4.050 4.320 0.000 0.000 0.210 227 K C 2.001 178.521 176.600 -0.133 0.000 1.049 227 K CA 2.094 58.438 56.287 0.095 0.000 0.927 227 K CB -0.725 31.884 32.500 0.181 0.000 0.713 227 K HN 0.253 nan 8.250 nan 0.000 0.443 228 K N 0.495 120.775 120.400 -0.201 0.000 1.984 228 K HA -0.099 4.221 4.320 0.000 0.000 0.209 228 K C 2.402 178.726 176.600 -0.461 0.000 1.046 228 K CA 1.132 57.181 56.287 -0.398 0.000 0.934 228 K CB -0.248 31.910 32.500 -0.570 0.000 0.717 228 K HN 0.029 nan 8.250 nan 0.000 0.438 229 L N 0.384 121.328 121.223 -0.464 0.000 2.151 229 L HA -0.269 4.071 4.340 0.000 0.000 0.215 229 L C 2.411 179.024 176.870 -0.428 0.000 1.084 229 L CA 1.742 56.310 54.840 -0.454 0.000 0.764 229 L CB -0.394 41.415 42.059 -0.417 0.000 0.891 229 L HN 0.363 nan 8.230 nan 0.000 0.435 230 Y N -0.142 119.693 120.300 -0.775 0.000 2.243 230 Y HA -0.174 4.376 4.550 0.000 0.000 0.293 230 Y C 2.567 178.259 175.900 -0.346 0.000 1.124 230 Y CA 1.101 58.771 58.100 -0.717 0.000 1.159 230 Y CB 0.225 37.909 38.460 -1.293 0.000 1.008 230 Y HN 0.086 nan 8.280 nan 0.000 0.527 231 E N -0.159 119.839 120.200 -0.337 0.000 2.153 231 E HA -0.141 4.209 4.350 0.000 0.000 0.194 231 E C 2.207 178.700 176.600 -0.178 0.000 0.988 231 E CA 1.221 57.484 56.400 -0.228 0.000 0.811 231 E CB -0.209 29.513 29.700 0.036 0.000 0.746 231 E HN 0.408 nan 8.360 nan 0.000 0.466 232 V N 1.044 120.832 119.914 -0.211 0.000 2.951 232 V HA -0.113 4.007 4.120 0.000 0.000 0.255 232 V C -0.015 176.077 176.094 -0.003 0.000 1.088 232 V CA 0.844 63.054 62.300 -0.150 0.000 1.109 232 V CB -0.390 31.204 31.823 -0.381 0.000 0.724 232 V HN 0.155 nan 8.190 nan 0.000 0.471 233 D N -2.036 118.323 120.400 -0.070 0.000 3.027 233 D HA -0.164 4.476 4.640 0.000 0.000 0.219 233 D C 0.309 176.678 176.300 0.116 0.000 1.110 233 D CA 0.485 54.473 54.000 -0.021 0.000 0.841 233 D CB -1.780 39.014 40.800 -0.010 0.000 1.096 233 D HN 0.453 nan 8.370 nan 0.000 0.435 234 F N 0.389 120.198 119.950 -0.234 0.000 2.727 234 F HA 0.210 4.737 4.527 0.000 0.000 0.302 234 F C 1.385 177.031 175.800 -0.257 0.000 1.097 234 F CA 0.532 58.370 58.000 -0.271 0.000 1.330 234 F CB 1.006 39.789 39.000 -0.362 0.000 1.084 234 F HN -0.044 nan 8.300 nan 0.000 0.578 235 T N -0.546 113.986 114.554 -0.037 0.000 3.483 235 T HA 0.553 4.903 4.350 0.000 0.000 0.329 235 T C 0.013 174.786 174.700 0.122 0.000 1.014 235 T CA -0.475 61.625 62.100 0.000 0.000 1.056 235 T CB 0.331 69.192 68.868 -0.011 0.000 1.090 235 T HN 0.181 nan 8.240 nan 0.000 0.460 236 G N 2.681 111.576 108.800 0.158 0.000 2.634 236 G HA2 0.512 4.472 3.960 0.000 0.000 0.255 236 G HA3 0.512 4.472 3.960 0.000 0.000 0.255 236 G C -0.404 174.700 174.900 0.340 0.000 1.205 236 G CA -0.657 44.595 45.100 0.253 0.000 0.884 236 G HN 0.772 nan 8.290 nan 0.000 0.549 237 L N 1.520 122.963 121.223 0.367 0.000 2.260 237 L HA 0.455 4.795 4.340 0.000 0.000 0.289 237 L C -1.869 175.083 176.870 0.136 0.000 1.057 237 L CA -1.647 53.329 54.840 0.227 0.000 0.811 237 L CB 0.799 42.958 42.059 0.166 0.000 1.184 237 L HN 0.218 nan 8.230 nan 0.000 0.429 238 P HA 0.142 nan 4.420 nan 0.000 0.268 238 P C -1.077 176.268 177.300 0.075 0.000 1.205 238 P CA -0.196 62.916 63.100 0.019 0.000 0.771 238 P CB 0.410 32.026 31.700 -0.139 0.000 0.858 239 D N 1.402 121.854 120.400 0.087 0.000 2.372 239 D HA 0.259 4.899 4.640 0.000 0.000 0.243 239 D C 1.352 177.733 176.300 0.134 0.000 1.121 239 D CA 0.922 54.980 54.000 0.097 0.000 0.898 239 D CB 0.499 41.341 40.800 0.070 0.000 1.202 239 D HN 0.670 nan 8.370 nan 0.000 0.428 240 G N 1.667 110.515 108.800 0.079 0.000 2.198 240 G HA2 -0.216 3.744 3.960 0.000 0.000 0.257 240 G HA3 -0.216 3.744 3.960 0.000 0.000 0.257 240 G C -0.039 174.812 174.900 -0.082 0.000 1.042 240 G CA 0.122 45.228 45.100 0.011 0.000 0.791 240 G HN 0.693 nan 8.290 nan 0.000 0.502 241 H N -0.449 118.590 119.070 -0.052 0.000 2.865 241 H HA 0.390 4.946 4.556 0.000 0.000 0.362 241 H C 0.129 175.391 175.328 -0.110 0.000 1.114 241 H CA 0.083 56.074 56.048 -0.094 0.000 1.208 241 H CB 1.903 31.592 29.762 -0.122 0.000 1.727 241 H HN 0.229 nan 8.280 nan 0.000 0.534 242 T N 1.343 115.866 114.554 -0.051 0.000 2.849 242 T HA 0.055 4.405 4.350 0.000 0.000 0.284 242 T C 1.471 176.068 174.700 -0.171 0.000 1.004 242 T CA -0.710 61.342 62.100 -0.080 0.000 1.021 242 T CB 1.394 70.211 68.868 -0.085 0.000 1.013 242 T HN 0.580 nan 8.240 nan 0.000 0.527 243 E N 0.295 120.409 120.200 -0.143 0.000 2.153 243 E HA -0.187 4.163 4.350 0.000 0.000 0.194 243 E C 2.054 178.487 176.600 -0.278 0.000 0.988 243 E CA 0.902 57.178 56.400 -0.207 0.000 0.811 243 E CB 0.052 29.804 29.700 0.085 0.000 0.746 243 E HN 0.757 nan 8.360 nan 0.000 0.466 244 E N 0.985 121.091 120.200 -0.157 0.000 2.051 244 E HA -0.226 4.124 4.350 0.000 0.000 0.192 244 E C 1.553 178.037 176.600 -0.194 0.000 0.991 244 E CA 1.226 57.544 56.400 -0.136 0.000 0.799 244 E CB 0.123 29.774 29.700 -0.082 0.000 0.748 244 E HN 0.156 nan 8.360 nan 0.000 0.449 245 D N 0.182 120.466 120.400 -0.193 0.000 2.133 245 D HA -0.217 4.423 4.640 0.000 0.000 0.192 245 D C 1.944 178.075 176.300 -0.282 0.000 1.001 245 D CA 1.404 55.309 54.000 -0.159 0.000 0.844 245 D CB -0.128 40.666 40.800 -0.009 0.000 0.944 245 D HN 0.304 nan 8.370 nan 0.000 0.447 246 M N 0.075 119.337 119.600 -0.563 0.000 2.156 246 M HA -0.020 4.460 4.480 0.000 0.000 0.264 246 M C 2.570 178.440 176.300 -0.717 0.000 1.067 246 M CA 0.671 55.415 55.300 -0.926 0.000 1.131 246 M CB -0.946 30.435 32.600 -2.032 0.000 1.368 246 M HN 0.042 nan 8.290 nan 0.000 0.416 247 I N 0.591 120.844 120.570 -0.528 0.000 2.208 247 I HA -0.266 3.904 4.170 0.000 0.000 0.245 247 I C 2.675 178.701 176.117 -0.152 0.000 1.097 247 I CA 1.253 62.438 61.300 -0.192 0.000 1.363 247 I CB -0.624 37.337 38.000 -0.065 0.000 1.051 247 I HN 0.223 nan 8.210 nan 0.000 0.413 248 A N 0.589 123.308 122.820 -0.168 0.000 1.855 248 A HA -0.267 4.053 4.320 0.000 0.000 0.215 248 A C 2.245 179.759 177.584 -0.117 0.000 1.191 248 A CA 2.023 53.989 52.037 -0.118 0.000 0.613 248 A CB -0.653 18.285 19.000 -0.105 0.000 0.829 248 A HN 0.437 nan 8.150 nan 0.000 0.442 249 E N 0.804 120.910 120.200 -0.156 0.000 2.085 249 E HA -0.178 4.172 4.350 0.000 0.000 0.194 249 E C 1.044 177.577 176.600 -0.112 0.000 0.994 249 E CA 1.764 58.084 56.400 -0.133 0.000 0.801 249 E CB -0.185 29.410 29.700 -0.174 0.000 0.743 249 E HN 0.591 nan 8.360 nan 0.000 0.453 250 N N 0.328 118.947 118.700 -0.134 0.000 2.268 250 N HA 0.167 4.907 4.740 0.000 0.000 0.204 250 N C -0.604 174.857 175.510 -0.082 0.000 1.124 250 N CA 0.578 53.571 53.050 -0.094 0.000 0.838 250 N CB 0.527 38.977 38.487 -0.060 0.000 0.994 250 N HN 0.189 nan 8.380 nan 0.000 0.489 251 A N 0.826 123.600 122.820 -0.076 0.000 2.483 251 A HA 0.335 4.655 4.320 0.000 0.000 0.238 251 A C -0.167 177.371 177.584 -0.076 0.000 1.070 251 A CA 0.297 52.293 52.037 -0.067 0.000 0.770 251 A CB 0.253 19.220 19.000 -0.055 0.000 1.008 251 A HN 0.230 nan 8.150 nan 0.000 0.497 252 L N 2.396 123.560 121.223 -0.098 0.000 2.482 252 L HA 0.580 4.920 4.340 0.000 0.000 0.263 252 L C -2.272 174.519 176.870 -0.132 0.000 0.957 252 L CA -1.233 53.516 54.840 -0.151 0.000 0.836 252 L CB 1.859 43.776 42.059 -0.237 0.000 1.324 252 L HN 0.564 nan 8.230 nan 0.000 0.406 253 P HA 0.334 nan 4.420 nan 0.000 0.271 253 P C -0.247 176.979 177.300 -0.123 0.000 1.244 253 P CA -0.170 62.873 63.100 -0.095 0.000 0.793 253 P CB 0.722 32.386 31.700 -0.061 0.000 0.984 254 A N 0.542 123.310 122.820 -0.087 0.000 2.044 254 A HA 0.069 4.389 4.320 0.000 0.000 0.213 254 A C 0.624 178.158 177.584 -0.083 0.000 1.169 254 A CA 1.006 52.992 52.037 -0.084 0.000 0.724 254 A CB -0.174 18.792 19.000 -0.057 0.000 0.840 254 A HN 0.488 nan 8.150 nan 0.000 0.463 255 K N 1.011 121.369 120.400 -0.071 0.000 2.259 255 K HA 0.429 4.749 4.320 0.000 0.000 0.252 255 K C -0.547 176.013 176.600 -0.067 0.000 0.936 255 K CA -0.378 55.873 56.287 -0.059 0.000 0.810 255 K CB 1.663 34.143 32.500 -0.033 0.000 1.143 255 K HN 0.302 nan 8.250 nan 0.000 0.427 256 T N -0.338 114.173 114.554 -0.071 0.000 2.932 256 T HA 0.081 4.431 4.350 0.000 0.000 0.312 256 T C 0.875 175.566 174.700 -0.016 0.000 1.071 256 T CA -0.185 61.876 62.100 -0.065 0.000 1.128 256 T CB 1.083 69.910 68.868 -0.070 0.000 0.984 256 T HN 0.498 nan 8.240 nan 0.000 0.549 257 K N 0.916 121.326 120.400 0.017 0.000 2.020 257 K HA 0.045 4.365 4.320 0.000 0.000 0.206 257 K C 1.153 177.768 176.600 0.024 0.000 1.038 257 K CA 0.809 57.117 56.287 0.036 0.000 0.947 257 K CB -0.370 32.174 32.500 0.074 0.000 0.744 257 K HN 0.884 nan 8.250 nan 0.000 0.442 258 T N 0.737 115.309 114.554 0.030 0.000 2.853 258 T HA 0.358 4.708 4.350 0.000 0.000 0.298 258 T C 0.152 174.870 174.700 0.029 0.000 0.978 258 T CA -0.745 61.372 62.100 0.029 0.000 1.152 258 T CB 1.127 70.018 68.868 0.038 0.000 0.914 258 T HN 0.208 nan 8.240 nan 0.000 0.539 259 A N 2.632 125.467 122.820 0.024 0.000 2.346 259 A HA 0.640 4.960 4.320 0.000 0.000 0.252 259 A C 1.699 179.301 177.584 0.030 0.000 1.089 259 A CA -0.054 51.997 52.037 0.024 0.000 0.797 259 A CB -0.841 18.171 19.000 0.019 0.000 1.047 259 A HN 2.266 nan 8.150 nan 0.000 0.494 260 G N -0.814 108.004 108.800 0.031 0.000 2.234 260 G HA2 -0.201 3.759 3.960 0.000 0.000 0.260 260 G HA3 -0.201 3.759 3.960 0.000 0.000 0.260 260 G C 0.321 175.246 174.900 0.042 0.000 0.987 260 G CA 0.339 45.460 45.100 0.035 0.000 0.625 260 G HN 0.875 nan 8.290 nan 0.000 0.532 261 L N 0.822 122.071 121.223 0.042 0.000 2.453 261 L HA 0.611 4.951 4.340 0.000 0.000 0.272 261 L C 0.793 177.699 176.870 0.059 0.000 1.182 261 L CA 0.062 54.929 54.840 0.045 0.000 0.858 261 L CB 0.908 42.989 42.059 0.038 0.000 1.120 261 L HN 0.528 nan 8.230 nan 0.000 0.474 262 R N 3.030 123.587 120.500 0.094 0.000 2.712 262 R HA 0.276 4.616 4.340 0.000 0.000 0.272 262 R C -1.256 175.172 176.300 0.213 0.000 1.032 262 R CA -0.917 55.264 56.100 0.135 0.000 0.874 262 R CB 1.489 31.839 30.300 0.083 0.000 1.256 262 R HN 0.511 nan 8.270 nan 0.000 0.468 263 K N 1.508 122.022 120.400 0.192 0.000 2.436 263 K HA 0.044 4.364 4.320 0.000 0.000 0.275 263 K C -0.182 176.415 176.600 -0.006 0.000 0.999 263 K CA -0.179 56.133 56.287 0.043 0.000 0.980 263 K CB 0.310 32.820 32.500 0.016 0.000 0.919 263 K HN 0.277 nan 8.250 nan 0.000 0.484 264 L N 3.478 124.657 121.223 -0.072 0.000 2.410 264 L HA 0.067 4.407 4.340 0.000 0.000 0.273 264 L C -0.382 176.492 176.870 0.005 0.000 1.144 264 L CA 0.885 55.727 54.840 0.004 0.000 0.863 264 L CB 0.141 42.227 42.059 0.045 0.000 1.140 264 L HN 0.470 nan 8.230 nan 0.000 0.463 265 K N 3.406 123.823 120.400 0.029 0.000 2.211 265 K HA 0.326 4.646 4.320 0.000 0.000 0.237 265 K C 0.695 177.318 176.600 0.038 0.000 1.002 265 K CA -0.701 55.601 56.287 0.025 0.000 0.885 265 K CB 1.371 33.885 32.500 0.024 0.000 1.136 265 K HN 0.570 nan 8.250 nan 0.000 0.448 266 K N 0.220 120.639 120.400 0.031 0.000 2.442 266 K HA -0.122 4.198 4.320 0.000 0.000 0.198 266 K C 0.478 177.099 176.600 0.035 0.000 1.042 266 K CA 1.397 57.706 56.287 0.037 0.000 0.958 266 K CB 0.089 32.605 32.500 0.028 0.000 0.766 266 K HN 0.398 nan 8.250 nan 0.000 0.474 267 E N 1.817 122.036 120.200 0.032 0.000 2.102 267 E HA -0.065 4.285 4.350 0.000 0.000 0.190 267 E C 1.190 177.809 176.600 0.031 0.000 0.971 267 E CA 1.098 57.515 56.400 0.028 0.000 0.821 267 E CB -0.106 29.609 29.700 0.025 0.000 0.777 267 E HN 0.330 nan 8.360 nan 0.000 0.460 268 D N 1.292 121.715 120.400 0.038 0.000 2.228 268 D HA -0.183 4.457 4.640 0.000 0.000 0.203 268 D C 1.491 177.810 176.300 0.032 0.000 0.988 268 D CA 0.689 54.713 54.000 0.039 0.000 0.864 268 D CB -0.120 40.711 40.800 0.051 0.000 0.928 268 D HN 0.053 nan 8.370 nan 0.000 0.469 269 I N 1.419 122.019 120.570 0.049 0.000 2.181 269 I HA -0.369 3.801 4.170 0.000 0.000 0.240 269 I C 1.684 177.779 176.117 -0.037 0.000 1.006 269 I CA 1.786 63.111 61.300 0.040 0.000 1.284 269 I CB -1.082 36.948 38.000 0.050 0.000 0.990 269 I HN 0.082 nan 8.210 nan 0.000 0.408 270 D N 0.044 120.440 120.400 -0.006 0.000 2.120 270 D HA -0.249 4.391 4.640 0.000 0.000 0.191 270 D C 2.247 178.569 176.300 0.036 0.000 0.994 270 D CA 1.690 55.704 54.000 0.023 0.000 0.838 270 D CB -0.367 40.449 40.800 0.026 0.000 0.976 270 D HN 0.416 nan 8.370 nan 0.000 0.447 271 Q N 0.130 119.942 119.800 0.020 0.000 2.084 271 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 271 Q C 2.099 178.094 176.000 -0.008 0.000 0.978 271 Q CA 1.021 56.836 55.803 0.020 0.000 0.844 271 Q CB 0.055 28.811 28.738 0.030 0.000 0.898 271 Q HN 0.135 nan 8.270 nan 0.000 0.426 272 V N 0.672 120.560 119.914 -0.043 0.000 2.407 272 V HA -0.228 3.892 4.120 0.000 0.000 0.248 272 V C 1.996 177.921 176.094 -0.281 0.000 1.055 272 V CA 1.751 63.985 62.300 -0.110 0.000 1.049 272 V CB -0.736 31.015 31.823 -0.120 0.000 0.662 272 V HN 0.429 nan 8.190 nan 0.000 0.455 273 F N 1.302 120.849 119.950 -0.672 0.000 2.134 273 F HA -0.143 4.384 4.527 0.000 0.000 0.299 273 F C 2.412 178.031 175.800 -0.303 0.000 1.097 273 F CA 1.782 59.214 58.000 -0.948 0.000 1.264 273 F CB -0.160 38.327 39.000 -0.855 0.000 1.001 273 F HN 0.137 nan 8.300 nan 0.000 0.479 274 E N 0.075 120.129 120.200 -0.243 0.000 2.152 274 E HA -0.134 4.216 4.350 0.000 0.000 0.192 274 E C 2.236 178.793 176.600 -0.071 0.000 0.983 274 E CA 0.791 57.070 56.400 -0.202 0.000 0.818 274 E CB -0.652 29.019 29.700 -0.048 0.000 0.758 274 E HN 0.424 nan 8.360 nan 0.000 0.467 275 L N 0.306 121.543 121.223 0.023 0.000 2.109 275 L HA -0.080 4.260 4.340 0.000 0.000 0.207 275 L C 2.129 179.152 176.870 0.255 0.000 1.086 275 L CA 1.054 56.001 54.840 0.178 0.000 0.760 275 L CB -0.448 41.702 42.059 0.153 0.000 0.910 275 L HN 0.001 nan 8.230 nan 0.000 0.437 276 F N 1.253 121.206 119.950 0.006 0.000 2.031 276 F HA -0.257 4.270 4.527 0.000 0.000 0.295 276 F C 2.466 178.340 175.800 0.123 0.000 1.133 276 F CA 2.342 60.403 58.000 0.101 0.000 1.188 276 F CB -0.559 38.466 39.000 0.043 0.000 0.974 276 F HN 0.186 nan 8.300 nan 0.000 0.473 277 K N -0.147 120.129 120.400 -0.205 0.000 2.160 277 K HA -0.225 4.095 4.320 0.000 0.000 0.206 277 K C 2.282 178.763 176.600 -0.199 0.000 1.047 277 K CA 1.476 57.592 56.287 -0.285 0.000 0.930 277 K CB -0.538 31.781 32.500 -0.302 0.000 0.720 277 K HN 0.170 nan 8.250 nan 0.000 0.450 278 R N 0.454 120.891 120.500 -0.104 0.000 2.066 278 R HA -0.135 4.205 4.340 0.000 0.000 0.232 278 R C 2.221 178.435 176.300 -0.144 0.000 1.131 278 R CA 1.751 57.770 56.100 -0.134 0.000 0.955 278 R CB -0.662 29.600 30.300 -0.063 0.000 0.851 278 R HN 0.501 nan 8.270 nan 0.000 0.432 279 Y N 1.217 121.532 120.300 0.025 0.000 2.200 279 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 279 Y C 2.307 178.148 175.900 -0.099 0.000 1.137 279 Y CA 1.715 59.893 58.100 0.130 0.000 1.163 279 Y CB -0.237 38.454 38.460 0.384 0.000 0.988 279 Y HN 0.118 nan 8.280 nan 0.000 0.518 280 Q N 0.040 119.808 119.800 -0.054 0.000 2.364 280 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 280 Q C 1.852 177.784 176.000 -0.114 0.000 0.970 280 Q CA 1.150 56.937 55.803 -0.028 0.000 0.888 280 Q CB -0.165 28.369 28.738 -0.340 0.000 0.951 280 Q HN 0.610 nan 8.270 nan 0.000 0.469 281 S N -0.264 115.294 115.700 -0.237 0.000 2.660 281 S HA -0.056 4.414 4.470 0.000 0.000 0.223 281 S C 1.418 175.837 174.600 -0.302 0.000 0.963 281 S CA 0.118 58.190 58.200 -0.214 0.000 0.932 281 S CB -0.146 62.936 63.200 -0.197 0.000 0.775 281 S HN 0.446 nan 8.310 nan 0.000 0.531 282 R N -0.371 119.807 120.500 -0.536 0.000 2.254 282 R HA 0.287 4.627 4.340 0.000 0.000 0.195 282 R C -0.128 175.853 176.300 -0.531 0.000 0.957 282 R CA -0.125 55.617 56.100 -0.597 0.000 1.024 282 R CB -0.322 29.497 30.300 -0.802 0.000 0.952 282 R HN 0.424 nan 8.270 nan 0.000 0.484 283 F N 1.475 121.344 119.950 -0.135 0.000 2.368 283 F HA 0.277 4.804 4.527 0.000 0.000 0.315 283 F C 1.436 177.190 175.800 -0.078 0.000 1.145 283 F CA -0.777 57.169 58.000 -0.090 0.000 1.095 283 F CB 1.119 40.076 39.000 -0.073 0.000 1.286 283 F HN -0.136 nan 8.300 nan 0.000 0.530 284 E N -0.045 120.241 120.200 0.143 0.000 2.256 284 E HA 0.084 4.434 4.350 0.000 0.000 0.198 284 E C -0.438 176.174 176.600 0.020 0.000 0.908 284 E CA 0.071 56.497 56.400 0.043 0.000 0.915 284 E CB 0.454 30.166 29.700 0.020 0.000 0.890 284 E HN 0.208 nan 8.360 nan 0.000 0.484 285 L N 2.685 123.911 121.223 0.006 0.000 2.264 285 L HA 0.410 4.750 4.340 0.000 0.000 0.287 285 L C -0.631 176.247 176.870 0.014 0.000 1.039 285 L CA -0.462 54.359 54.840 -0.031 0.000 0.829 285 L CB 0.313 42.312 42.059 -0.100 0.000 1.211 285 L HN 0.030 nan 8.230 nan 0.000 0.427 286 I N 0.786 121.384 120.570 0.048 0.000 3.042 286 I HA 0.585 4.755 4.170 0.000 0.000 0.310 286 I C -0.875 175.296 176.117 0.090 0.000 1.117 286 I CA -0.910 60.460 61.300 0.117 0.000 1.003 286 I CB 1.950 40.039 38.000 0.150 0.000 1.228 286 I HN 0.599 nan 8.210 nan 0.000 0.443 287 Q N 2.802 122.682 119.800 0.134 0.000 2.257 287 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 287 Q C -1.307 174.655 176.000 -0.063 0.000 0.920 287 Q CA -0.745 55.010 55.803 -0.080 0.000 0.927 287 Q CB 1.606 30.145 28.738 -0.331 0.000 1.229 287 Q HN 0.700 nan 8.270 nan 0.000 0.433 288 I N 4.872 125.402 120.570 -0.067 0.000 2.308 288 I HA 0.158 4.328 4.170 0.000 0.000 0.293 288 I C -0.657 175.500 176.117 0.065 0.000 1.078 288 I CA -0.235 61.115 61.300 0.083 0.000 1.292 288 I CB 0.148 38.193 38.000 0.076 0.000 1.423 288 I HN 0.501 nan 8.210 nan 0.000 0.493 289 F N 4.100 124.253 119.950 0.337 0.000 2.420 289 F HA 0.208 4.735 4.527 0.000 0.000 0.352 289 F C 1.313 177.386 175.800 0.454 0.000 1.108 289 F CA -0.626 57.613 58.000 0.399 0.000 1.162 289 F CB 1.026 40.364 39.000 0.563 0.000 1.118 289 F HN 0.396 nan 8.300 nan 0.000 0.510 290 T N 0.311 115.099 114.554 0.390 0.000 2.884 290 T HA 0.141 4.492 4.350 0.000 0.000 0.298 290 T C 1.305 176.025 174.700 0.033 0.000 0.998 290 T CA -0.845 61.396 62.100 0.235 0.000 1.124 290 T CB 1.289 70.230 68.868 0.121 0.000 0.931 290 T HN 0.817 nan 8.240 nan 0.000 0.531 291 K N 1.532 121.688 120.400 -0.405 0.000 2.137 291 K HA -0.359 3.961 4.320 0.000 0.000 0.216 291 K C 1.991 178.439 176.600 -0.254 0.000 1.052 291 K CA 2.542 58.348 56.287 -0.802 0.000 0.939 291 K CB -0.273 31.881 32.500 -0.578 0.000 0.724 291 K HN 0.933 nan 8.250 nan 0.000 0.465 292 E N 0.373 120.524 120.200 -0.082 0.000 2.038 292 E HA -0.241 4.109 4.350 0.000 0.000 0.195 292 E C 1.873 178.531 176.600 0.096 0.000 1.000 292 E CA 1.934 58.343 56.400 0.014 0.000 0.803 292 E CB -0.120 29.591 29.700 0.019 0.000 0.750 292 E HN 0.594 nan 8.360 nan 0.000 0.448 293 E N -0.440 119.847 120.200 0.145 0.000 2.268 293 E HA -0.181 4.169 4.350 0.000 0.000 0.195 293 E C 2.016 178.760 176.600 0.239 0.000 0.995 293 E CA 0.555 57.084 56.400 0.215 0.000 0.836 293 E CB -0.474 29.362 29.700 0.227 0.000 0.763 293 E HN 0.345 nan 8.360 nan 0.000 0.491 294 F N 2.339 122.346 119.950 0.095 0.000 2.084 294 F HA -0.131 4.396 4.527 0.000 0.000 0.296 294 F C 2.445 178.223 175.800 -0.037 0.000 1.111 294 F CA 2.009 60.005 58.000 -0.008 0.000 1.224 294 F CB 0.059 39.095 39.000 0.059 0.000 0.991 294 F HN -0.032 nan 8.300 nan 0.000 0.471 295 E N -1.155 119.187 120.200 0.237 0.000 2.110 295 E HA -0.333 4.017 4.350 0.000 0.000 0.193 295 E C 2.131 178.771 176.600 0.067 0.000 0.988 295 E CA 1.478 57.973 56.400 0.157 0.000 0.804 295 E CB -0.319 29.452 29.700 0.118 0.000 0.745 295 E HN 0.659 nan 8.360 nan 0.000 0.458 296 H N 0.164 119.226 119.070 -0.013 0.000 2.353 296 H HA -0.055 4.501 4.556 0.000 0.000 0.300 296 H C 1.926 177.233 175.328 -0.035 0.000 1.090 296 H CA 2.233 58.272 56.048 -0.015 0.000 1.327 296 H CB -0.218 29.531 29.762 -0.022 0.000 1.383 296 H HN 0.166 nan 8.280 nan 0.000 0.508 297 N N -1.224 117.284 118.700 -0.319 0.000 2.058 297 N HA -0.125 4.615 4.740 0.000 0.000 0.191 297 N C 0.753 176.064 175.510 -0.331 0.000 1.037 297 N CA 1.650 54.395 53.050 -0.509 0.000 0.848 297 N CB -0.048 37.724 38.487 -1.192 0.000 1.021 297 N HN 0.358 nan 8.380 nan 0.000 0.422 298 F N -0.824 119.105 119.950 -0.036 0.000 2.678 298 F HA 0.361 4.888 4.527 0.000 0.000 0.305 298 F C -0.199 175.552 175.800 -0.081 0.000 1.090 298 F CA -0.539 57.430 58.000 -0.052 0.000 1.272 298 F CB 0.643 39.539 39.000 -0.173 0.000 1.060 298 F HN -0.094 nan 8.300 nan 0.000 0.576 299 I N 0.786 121.375 120.570 0.031 0.000 2.328 299 I HA 0.391 4.561 4.170 0.000 0.000 0.287 299 I C 0.898 176.973 176.117 -0.069 0.000 1.012 299 I CA -0.380 60.910 61.300 -0.017 0.000 1.195 299 I CB 0.585 38.595 38.000 0.017 0.000 1.350 299 I HN 0.057 nan 8.210 nan 0.000 0.464 300 G N 4.553 113.270 108.800 -0.137 0.000 2.553 300 G HA2 0.159 4.119 3.960 0.000 0.000 0.278 300 G HA3 0.159 4.119 3.960 0.000 0.000 0.278 300 G C -0.176 174.664 174.900 -0.101 0.000 1.349 300 G CA -0.482 44.511 45.100 -0.180 0.000 1.037 300 G HN 0.578 nan 8.290 nan 0.000 0.508 301 E N -0.492 119.651 120.200 -0.094 0.000 2.392 301 E HA 0.088 4.438 4.350 0.000 0.000 0.264 301 E C -0.260 176.306 176.600 -0.057 0.000 1.024 301 E CA -0.223 56.151 56.400 -0.045 0.000 0.903 301 E CB 0.545 30.226 29.700 -0.031 0.000 0.963 301 E HN 0.314 nan 8.360 nan 0.000 0.432 302 E N 2.227 122.410 120.200 -0.028 0.000 2.383 302 E HA -0.043 4.307 4.350 0.000 0.000 0.257 302 E C -1.119 175.460 176.600 -0.034 0.000 1.079 302 E CA 0.640 57.023 56.400 -0.028 0.000 0.934 302 E CB -0.161 29.534 29.700 -0.008 0.000 0.978 302 E HN 0.570 nan 8.360 nan 0.000 0.462 303 S N 3.040 118.711 115.700 -0.048 0.000 3.349 303 S HA -0.222 4.248 4.470 0.000 0.000 0.437 303 S C -0.393 174.180 174.600 -0.045 0.000 0.771 303 S CA 0.500 58.673 58.200 -0.045 0.000 1.354 303 S CB -1.927 61.257 63.200 -0.026 0.000 1.126 303 S HN 0.453 nan 8.310 nan 0.000 0.687 304 L N 3.773 124.956 121.223 -0.067 0.000 2.341 304 L HA 0.652 4.992 4.340 0.000 0.000 0.278 304 L C -1.817 175.022 176.870 -0.053 0.000 1.005 304 L CA -2.443 52.361 54.840 -0.060 0.000 0.818 304 L CB 1.546 43.555 42.059 -0.084 0.000 1.259 304 L HN 0.329 nan 8.230 nan 0.000 0.418 305 P HA -0.026 nan 4.420 nan 0.000 0.264 305 P C 0.846 178.141 177.300 -0.007 0.000 1.193 305 P CA -0.391 62.701 63.100 -0.014 0.000 0.763 305 P CB 1.104 32.800 31.700 -0.006 0.000 0.810 306 L N 3.987 125.218 121.223 0.014 0.000 2.113 306 L HA -0.284 4.056 4.340 0.000 0.000 0.221 306 L C 1.468 178.383 176.870 0.075 0.000 1.084 306 L CA 2.712 57.587 54.840 0.058 0.000 0.787 306 L CB -1.269 40.842 42.059 0.087 0.000 0.893 306 L HN 0.514 nan 8.230 nan 0.000 0.440 307 D N -2.520 117.905 120.400 0.041 0.000 2.371 307 D HA -0.117 4.523 4.640 0.000 0.000 0.234 307 D C 1.442 177.752 176.300 0.016 0.000 1.049 307 D CA 0.815 54.834 54.000 0.032 0.000 0.907 307 D CB -0.096 40.711 40.800 0.011 0.000 0.891 307 D HN 0.445 nan 8.370 nan 0.000 0.531 308 K N -0.983 119.419 120.400 0.005 0.000 2.558 308 K HA 0.045 4.366 4.320 0.000 0.000 0.215 308 K C 0.238 176.806 176.600 -0.053 0.000 1.298 308 K CA -0.374 55.901 56.287 -0.020 0.000 1.008 308 K CB 0.793 33.276 32.500 -0.027 0.000 1.073 308 K HN 0.100 nan 8.250 nan 0.000 0.606 309 Q N 1.692 121.438 119.800 -0.090 0.000 2.311 309 Q HA 0.038 4.378 4.340 0.000 0.000 0.272 309 Q C 0.559 176.397 176.000 -0.270 0.000 1.012 309 Q CA -0.167 55.473 55.803 -0.272 0.000 0.891 309 Q CB 0.930 29.379 28.738 -0.481 0.000 1.201 309 Q HN -0.042 nan 8.270 nan 0.000 0.391 310 V N 4.618 124.306 119.914 -0.376 0.000 2.398 310 V HA 0.044 4.164 4.120 0.000 0.000 0.236 310 V C 0.801 176.561 176.094 -0.556 0.000 1.054 310 V CA 0.216 62.306 62.300 -0.350 0.000 1.060 310 V CB -0.231 31.333 31.823 -0.432 0.000 0.707 310 V HN 0.756 nan 8.190 nan 0.000 0.480 311 I N 0.282 120.326 120.570 -0.878 0.000 2.428 311 I HA 0.372 4.542 4.170 0.000 0.000 0.289 311 I C -1.095 174.590 176.117 -0.719 0.000 1.019 311 I CA -0.210 60.660 61.300 -0.716 0.000 1.351 311 I CB 0.589 38.174 38.000 -0.693 0.000 1.412 311 I HN 0.047 nan 8.210 nan 0.000 0.513 312 F N 5.789 125.426 119.950 -0.522 0.000 2.460 312 F HA 0.513 5.040 4.527 0.000 0.000 0.341 312 F C 0.090 175.556 175.800 -0.557 0.000 1.130 312 F CA -0.346 57.239 58.000 -0.690 0.000 0.962 312 F CB 1.578 39.778 39.000 -1.332 0.000 1.171 312 F HN 0.303 nan 8.300 nan 0.000 0.436 313 S N 3.214 118.579 115.700 -0.557 0.000 2.532 313 S HA 0.737 5.207 4.470 0.000 0.000 0.299 313 S C -1.415 172.705 174.600 -0.800 0.000 1.105 313 S CA -0.796 57.165 58.200 -0.397 0.000 1.018 313 S CB 1.181 64.353 63.200 -0.046 0.000 1.021 313 S HN 0.461 nan 8.310 nan 0.000 0.483 314 Y N 0.282 120.440 120.300 -0.236 0.000 2.581 314 Y HA 0.789 5.339 4.550 0.000 0.000 0.345 314 Y C -0.287 175.409 175.900 -0.340 0.000 1.036 314 Y CA -1.016 56.842 58.100 -0.403 0.000 1.042 314 Y CB 1.884 39.863 38.460 -0.802 0.000 1.289 314 Y HN 0.497 nan 8.280 nan 0.000 0.471 315 V N 1.689 121.588 119.914 -0.025 0.000 3.048 315 V HA 0.634 4.754 4.120 0.000 0.000 0.303 315 V C -1.962 174.159 176.094 0.044 0.000 1.214 315 V CA -0.710 61.623 62.300 0.055 0.000 0.984 315 V CB 2.319 34.215 31.823 0.122 0.000 1.054 315 V HN 0.518 nan 8.190 nan 0.000 0.430 316 V N 5.088 125.040 119.914 0.062 0.000 2.328 316 V HA 0.477 4.597 4.120 0.000 0.000 0.278 316 V C 0.068 176.194 176.094 0.055 0.000 1.021 316 V CA -0.362 61.972 62.300 0.058 0.000 0.838 316 V CB 1.401 33.262 31.823 0.063 0.000 0.999 316 V HN 0.908 nan 8.190 nan 0.000 0.447 317 E N 4.673 124.902 120.200 0.049 0.000 1.993 317 E HA 0.230 4.580 4.350 0.000 0.000 0.271 317 E C -0.171 176.451 176.600 0.037 0.000 1.008 317 E CA -0.672 55.754 56.400 0.043 0.000 0.814 317 E CB 0.550 30.275 29.700 0.042 0.000 1.098 317 E HN 0.594 nan 8.360 nan 0.000 0.407 318 Q N 3.334 123.155 119.800 0.035 0.000 2.428 318 Q HA -0.024 4.316 4.340 0.000 0.000 0.276 318 Q C -1.618 174.398 176.000 0.027 0.000 1.059 318 Q CA -1.180 54.641 55.803 0.030 0.000 0.923 318 Q CB 0.202 28.958 28.738 0.029 0.000 1.283 318 Q HN 0.478 nan 8.270 nan 0.000 0.447 319 P HA -0.273 nan 4.420 nan 0.000 0.219 319 P C 0.750 178.063 177.300 0.022 0.000 1.158 319 P CA 2.000 65.113 63.100 0.022 0.000 0.895 319 P CB 0.117 31.829 31.700 0.020 0.000 0.792 320 D N -2.036 118.377 120.400 0.022 0.000 2.087 320 D HA -0.049 4.591 4.640 0.000 0.000 0.201 320 D C 1.756 178.070 176.300 0.023 0.000 0.980 320 D CA 2.082 56.095 54.000 0.022 0.000 0.849 320 D CB -0.902 39.911 40.800 0.022 0.000 1.001 320 D HN 0.327 nan 8.370 nan 0.000 0.452 321 G N -0.479 108.337 108.800 0.026 0.000 4.554 321 G HA2 -0.031 3.929 3.960 0.000 0.000 0.210 321 G HA3 -0.031 3.929 3.960 0.000 0.000 0.210 321 G C 0.255 175.174 174.900 0.032 0.000 0.674 321 G CA -0.479 44.638 45.100 0.028 0.000 0.801 321 G HN 0.108 nan 8.290 nan 0.000 0.555 322 K N 0.497 120.916 120.400 0.032 0.000 2.180 322 K HA 0.458 4.778 4.320 0.000 0.000 0.251 322 K C -0.262 176.361 176.600 0.038 0.000 1.014 322 K CA -0.067 56.241 56.287 0.036 0.000 0.913 322 K CB 0.800 33.321 32.500 0.035 0.000 1.008 322 K HN -0.007 nan 8.250 nan 0.000 0.490 323 I N 1.386 121.981 120.570 0.042 0.000 2.493 323 I HA 0.129 4.299 4.170 0.000 0.000 0.298 323 I C 0.995 177.131 176.117 0.032 0.000 0.998 323 I CA -0.182 61.146 61.300 0.047 0.000 1.137 323 I CB 1.558 39.594 38.000 0.060 0.000 1.310 323 I HN 0.651 nan 8.210 nan 0.000 0.445 324 T N 2.932 117.503 114.554 0.029 0.000 3.056 324 T HA 0.157 4.507 4.350 0.000 0.000 0.243 324 T C -0.310 174.386 174.700 -0.007 0.000 0.995 324 T CA 0.355 62.450 62.100 -0.008 0.000 1.091 324 T CB 0.408 69.279 68.868 0.004 0.000 0.990 324 T HN 0.633 nan 8.240 nan 0.000 0.464 325 D N 0.118 120.555 120.400 0.061 0.000 2.756 325 D HA 0.557 5.197 4.640 0.000 0.000 0.226 325 D C -1.430 174.990 176.300 0.200 0.000 1.186 325 D CA -0.651 53.417 54.000 0.113 0.000 0.845 325 D CB 1.787 42.660 40.800 0.122 0.000 1.610 325 D HN 0.230 nan 8.370 nan 0.000 0.465 326 F N 2.212 122.211 119.950 0.082 0.000 2.547 326 F HA 0.736 5.263 4.527 0.000 0.000 0.316 326 F C -1.985 173.927 175.800 0.185 0.000 1.121 326 F CA -0.996 57.032 58.000 0.048 0.000 0.911 326 F CB 1.118 40.151 39.000 0.055 0.000 1.179 326 F HN 0.396 nan 8.300 nan 0.000 0.443 327 F N 2.596 122.167 119.950 -0.632 0.000 2.626 327 F HA 0.872 5.399 4.527 0.000 0.000 0.311 327 F C -1.377 174.115 175.800 -0.514 0.000 1.088 327 F CA -0.805 56.814 58.000 -0.636 0.000 0.949 327 F CB 1.696 40.611 39.000 -0.142 0.000 1.322 327 F HN 0.598 nan 8.300 nan 0.000 0.461 328 S N 1.451 117.186 115.700 0.058 0.000 2.556 328 S HA 0.870 5.340 4.470 0.000 0.000 0.271 328 S C -1.412 173.590 174.600 0.670 0.000 1.135 328 S CA -0.767 57.605 58.200 0.287 0.000 0.858 328 S CB 1.889 65.186 63.200 0.162 0.000 1.114 328 S HN 1.349 nan 8.310 nan 0.000 0.468 329 F N -0.348 119.923 119.950 0.536 0.000 2.613 329 F HA 0.871 5.398 4.527 0.000 0.000 0.310 329 F C -0.893 175.158 175.800 0.418 0.000 1.085 329 F CA -1.504 56.767 58.000 0.451 0.000 0.945 329 F CB 0.673 39.901 39.000 0.382 0.000 1.298 329 F HN 0.823 nan 8.300 nan 0.000 0.455 330 Y N 0.023 120.486 120.300 0.272 0.000 2.631 330 Y HA 0.805 5.355 4.550 0.000 0.000 0.328 330 Y C -0.745 175.309 175.900 0.258 0.000 1.118 330 Y CA -1.506 56.632 58.100 0.064 0.000 1.206 330 Y CB 1.402 39.724 38.460 -0.230 0.000 1.337 330 Y HN 0.788 nan 8.280 nan 0.000 0.515 331 S N 2.125 118.061 115.700 0.393 0.000 2.659 331 S HA 0.556 5.026 4.470 0.000 0.000 0.312 331 S C -1.757 173.005 174.600 0.270 0.000 1.114 331 S CA -0.715 57.648 58.200 0.271 0.000 1.063 331 S CB 0.179 63.591 63.200 0.354 0.000 0.996 331 S HN 0.808 nan 8.310 nan 0.000 0.478 332 L N 7.435 128.740 121.223 0.137 0.000 2.471 332 L HA 0.569 4.909 4.340 0.000 0.000 0.263 332 L C -2.530 174.260 176.870 -0.134 0.000 0.985 332 L CA -1.887 52.925 54.840 -0.047 0.000 0.868 332 L CB 2.278 44.346 42.059 0.014 0.000 1.203 332 L HN 0.507 nan 8.230 nan 0.000 0.429 333 P HA 0.304 nan 4.420 nan 0.000 0.281 333 P C -1.006 176.305 177.300 0.018 0.000 1.264 333 P CA -0.231 62.779 63.100 -0.151 0.000 0.824 333 P CB 1.152 32.785 31.700 -0.112 0.000 1.092 334 F N -0.968 118.824 119.950 -0.264 0.000 2.497 334 F HA 0.355 4.882 4.527 0.000 0.000 0.331 334 F C 0.859 176.575 175.800 -0.140 0.000 1.060 334 F CA -0.684 57.181 58.000 -0.225 0.000 0.989 334 F CB 2.049 40.875 39.000 -0.289 0.000 1.245 334 F HN 0.045 nan 8.300 nan 0.000 0.486 335 T N 3.263 117.864 114.554 0.078 0.000 2.770 335 T HA 0.482 4.832 4.350 0.000 0.000 0.283 335 T C -0.365 174.371 174.700 0.058 0.000 0.988 335 T CA -0.386 61.737 62.100 0.039 0.000 0.957 335 T CB 0.745 69.630 68.868 0.029 0.000 0.930 335 T HN 0.229 nan 8.240 nan 0.000 0.443 336 I N 4.362 124.951 120.570 0.033 0.000 2.385 336 I HA 0.339 4.509 4.170 0.000 0.000 0.294 336 I C 0.504 176.648 176.117 0.046 0.000 0.988 336 I CA -0.517 60.812 61.300 0.049 0.000 1.265 336 I CB 1.385 39.376 38.000 -0.015 0.000 1.388 336 I HN 0.520 nan 8.210 nan 0.000 0.480 337 L N 4.384 125.640 121.223 0.055 0.000 2.562 337 L HA 0.193 4.533 4.340 0.000 0.000 0.188 337 L C 1.688 178.573 176.870 0.025 0.000 1.342 337 L CA 0.050 54.908 54.840 0.030 0.000 1.104 337 L CB -0.446 41.622 42.059 0.014 0.000 1.257 337 L HN 0.541 nan 8.230 nan 0.000 0.632 338 N N 0.839 119.553 118.700 0.023 0.000 2.588 338 N HA -0.145 4.595 4.740 0.000 0.000 0.190 338 N C 0.172 175.689 175.510 0.011 0.000 1.094 338 N CA 0.409 53.467 53.050 0.012 0.000 0.921 338 N CB -0.968 37.524 38.487 0.009 0.000 0.959 338 N HN 0.348 nan 8.380 nan 0.000 0.448 339 N N 1.257 119.971 118.700 0.024 0.000 2.434 339 N HA -0.041 4.699 4.740 0.000 0.000 0.268 339 N C 1.127 176.633 175.510 -0.006 0.000 1.256 339 N CA -0.043 53.020 53.050 0.022 0.000 0.914 339 N CB 0.568 39.096 38.487 0.069 0.000 1.088 339 N HN 0.114 nan 8.380 nan 0.000 0.478 340 T N 0.673 115.209 114.554 -0.029 0.000 3.308 340 T HA -0.014 4.336 4.350 0.000 0.000 0.255 340 T C 1.029 175.672 174.700 -0.095 0.000 1.162 340 T CA 0.730 62.800 62.100 -0.050 0.000 1.031 340 T CB -0.061 68.780 68.868 -0.045 0.000 0.973 340 T HN 0.600 nan 8.240 nan 0.000 0.544 341 K N -1.197 119.120 120.400 -0.137 0.000 2.658 341 K HA 0.218 4.538 4.320 0.000 0.000 0.202 341 K C -0.882 175.435 176.600 -0.471 0.000 1.563 341 K CA -0.284 55.814 56.287 -0.316 0.000 1.129 341 K CB 0.942 33.204 32.500 -0.398 0.000 1.507 341 K HN 0.395 nan 8.250 nan 0.000 0.581 342 Y N 0.329 120.590 120.300 -0.064 0.000 2.562 342 Y HA 0.375 4.925 4.550 0.000 0.000 0.343 342 Y C 0.761 176.622 175.900 -0.064 0.000 1.025 342 Y CA -0.850 57.205 58.100 -0.076 0.000 1.082 342 Y CB 1.860 40.254 38.460 -0.109 0.000 1.264 342 Y HN -0.252 nan 8.280 nan 0.000 0.478 343 K N 0.415 120.890 120.400 0.125 0.000 2.502 343 K HA 0.174 4.494 4.320 0.000 0.000 0.211 343 K C -0.987 175.626 176.600 0.022 0.000 1.259 343 K CA 0.371 56.687 56.287 0.049 0.000 0.983 343 K CB 1.040 33.556 32.500 0.026 0.000 1.054 343 K HN 0.865 nan 8.250 nan 0.000 0.572 344 D N 0.080 120.479 120.400 -0.001 0.000 2.648 344 D HA 0.211 4.851 4.640 0.000 0.000 0.244 344 D C -1.190 175.024 176.300 -0.144 0.000 1.244 344 D CA -0.705 53.265 54.000 -0.051 0.000 0.772 344 D CB 1.425 42.205 40.800 -0.033 0.000 1.379 344 D HN -0.195 nan 8.370 nan 0.000 0.428 345 L N 0.634 121.745 121.223 -0.187 0.000 2.341 345 L HA 0.627 4.967 4.340 0.000 0.000 0.278 345 L C 0.100 176.800 176.870 -0.284 0.000 1.005 345 L CA -0.070 54.575 54.840 -0.326 0.000 0.818 345 L CB 1.804 43.544 42.059 -0.531 0.000 1.259 345 L HN 0.675 nan 8.230 nan 0.000 0.418 346 G N 5.986 114.615 108.800 -0.284 0.000 2.339 346 G HA2 0.580 4.540 3.960 0.000 0.000 0.287 346 G HA3 0.580 4.540 3.960 0.000 0.000 0.287 346 G C -0.757 173.949 174.900 -0.323 0.000 1.163 346 G CA -0.248 44.707 45.100 -0.243 0.000 0.872 346 G HN 0.557 nan 8.290 nan 0.000 0.464 347 I N 1.596 121.960 120.570 -0.344 0.000 2.533 347 I HA 0.509 4.679 4.170 0.000 0.000 0.290 347 I C 0.366 176.233 176.117 -0.417 0.000 1.056 347 I CA -0.861 60.147 61.300 -0.486 0.000 1.057 347 I CB 2.717 40.269 38.000 -0.746 0.000 1.240 347 I HN 0.554 nan 8.210 nan 0.000 0.423 348 G N 5.060 113.584 108.800 -0.459 0.000 2.557 348 G HA2 0.603 4.563 3.960 0.000 0.000 0.310 348 G HA3 0.603 4.563 3.960 0.000 0.000 0.310 348 G C -1.497 172.906 174.900 -0.828 0.000 1.328 348 G CA -0.291 44.576 45.100 -0.389 0.000 0.945 348 G HN 0.360 nan 8.290 nan 0.000 0.494 349 Y N 1.575 121.436 120.300 -0.731 0.000 2.313 349 Y HA 0.350 4.900 4.550 0.000 0.000 0.332 349 Y C 0.497 176.056 175.900 -0.568 0.000 1.071 349 Y CA -0.893 56.765 58.100 -0.736 0.000 1.169 349 Y CB 1.880 39.896 38.460 -0.740 0.000 1.192 349 Y HN 0.457 nan 8.280 nan 0.000 0.487 350 L N 4.515 125.529 121.223 -0.349 0.000 2.462 350 L HA 0.044 4.384 4.340 0.000 0.000 0.272 350 L C -0.584 176.513 176.870 0.379 0.000 1.166 350 L CA 0.240 55.105 54.840 0.042 0.000 0.880 350 L CB -0.293 41.828 42.059 0.103 0.000 1.142 350 L HN 0.679 nan 8.230 nan 0.000 0.473 351 Y N 4.730 125.237 120.300 0.344 0.000 2.812 351 Y HA 0.373 4.923 4.550 0.000 0.000 0.212 351 Y C -0.379 175.647 175.900 0.210 0.000 0.996 351 Y CA -0.558 57.731 58.100 0.315 0.000 1.504 351 Y CB -0.170 38.602 38.460 0.520 0.000 1.086 351 Y HN 0.480 nan 8.280 nan 0.000 0.537 352 Y N 0.668 121.124 120.300 0.261 0.000 2.376 352 Y HA 0.437 4.987 4.550 0.000 0.000 0.325 352 Y C -0.726 175.239 175.900 0.108 0.000 1.199 352 Y CA -0.552 57.614 58.100 0.110 0.000 1.206 352 Y CB 0.794 39.177 38.460 -0.127 0.000 1.229 352 Y HN 0.281 nan 8.280 nan 0.000 0.480 353 Y N -1.327 119.166 120.300 0.322 0.000 2.705 353 Y HA 0.914 5.464 4.550 0.000 0.000 0.332 353 Y C -1.567 174.469 175.900 0.226 0.000 1.221 353 Y CA -2.082 56.073 58.100 0.091 0.000 1.059 353 Y CB 1.369 39.864 38.460 0.059 0.000 1.298 353 Y HN 0.674 nan 8.280 nan 0.000 0.459 354 A N 1.341 124.249 122.820 0.146 0.000 2.521 354 A HA 0.537 4.857 4.320 0.000 0.000 0.298 354 A C -1.348 176.134 177.584 -0.170 0.000 1.044 354 A CA 0.030 51.856 52.037 -0.351 0.000 0.911 354 A CB 0.882 20.047 19.000 0.274 0.000 1.376 354 A HN 1.111 nan 8.150 nan 0.000 0.392 355 T N 0.365 114.699 114.554 -0.367 0.000 2.887 355 T HA 0.534 4.884 4.350 0.000 0.000 0.288 355 T C 0.261 174.745 174.700 -0.362 0.000 1.021 355 T CA 0.231 62.236 62.100 -0.158 0.000 1.000 355 T CB 1.211 70.062 68.868 -0.027 0.000 1.034 355 T HN 0.779 nan 8.240 nan 0.000 0.467 356 D N 2.609 122.656 120.400 -0.588 0.000 2.325 356 D HA 0.222 4.862 4.640 0.000 0.000 0.225 356 D C 1.757 177.818 176.300 -0.399 0.000 1.096 356 D CA 0.387 53.674 54.000 -1.189 0.000 0.844 356 D CB -0.291 40.019 40.800 -0.817 0.000 0.925 356 D HN 0.520 nan 8.370 nan 0.000 0.513 357 A N 1.757 124.504 122.820 -0.123 0.000 1.927 357 A HA -0.219 4.101 4.320 0.000 0.000 0.220 357 A C 1.603 179.292 177.584 0.175 0.000 1.185 357 A CA 1.926 53.992 52.037 0.049 0.000 0.639 357 A CB -0.449 18.582 19.000 0.052 0.000 0.820 357 A HN 0.445 nan 8.150 nan 0.000 0.451 358 D N -2.386 118.154 120.400 0.233 0.000 2.559 358 D HA 0.184 4.824 4.640 0.000 0.000 0.234 358 D C 0.911 177.541 176.300 0.551 0.000 1.226 358 D CA -0.455 53.723 54.000 0.296 0.000 0.830 358 D CB -0.846 39.982 40.800 0.047 0.000 1.028 358 D HN 0.523 nan 8.370 nan 0.000 0.492 359 F N 0.776 120.866 119.950 0.233 0.000 2.149 359 F HA -0.085 4.442 4.527 0.000 0.000 0.294 359 F C 2.272 178.167 175.800 0.158 0.000 1.095 359 F CA 0.334 58.432 58.000 0.164 0.000 1.276 359 F CB 0.177 39.256 39.000 0.131 0.000 1.023 359 F HN -0.050 nan 8.300 nan 0.000 0.480 360 Q N 0.044 120.069 119.800 0.375 0.000 2.500 360 Q HA -0.059 4.281 4.340 0.000 0.000 0.213 360 Q C 0.181 176.208 176.000 0.045 0.000 0.974 360 Q CA 0.782 56.678 55.803 0.155 0.000 0.918 360 Q CB -0.504 28.273 28.738 0.064 0.000 0.980 360 Q HN 0.265 nan 8.270 nan 0.000 0.505 361 F N 1.050 121.062 119.950 0.102 0.000 2.284 361 F HA 0.052 4.579 4.527 0.000 0.000 0.297 361 F C 1.803 177.627 175.800 0.040 0.000 1.215 361 F CA -0.083 57.958 58.000 0.069 0.000 1.120 361 F CB 0.474 39.523 39.000 0.082 0.000 1.426 361 F HN -0.167 nan 8.300 nan 0.000 0.514 362 K N -0.286 120.256 120.400 0.238 0.000 2.378 362 K HA 0.125 4.445 4.320 0.000 0.000 0.222 362 K C -0.187 176.459 176.600 0.076 0.000 1.178 362 K CA 0.254 56.603 56.287 0.103 0.000 0.827 362 K CB -0.444 32.091 32.500 0.058 0.000 1.412 362 K HN 0.474 nan 8.250 nan 0.000 0.443 363 D N 1.444 121.899 120.400 0.091 0.000 2.210 363 D HA 0.097 4.737 4.640 0.000 0.000 0.249 363 D C 0.727 177.073 176.300 0.077 0.000 1.078 363 D CA -0.133 53.894 54.000 0.047 0.000 0.875 363 D CB 2.205 43.031 40.800 0.042 0.000 1.175 363 D HN 0.143 nan 8.370 nan 0.000 0.440 364 R N 2.944 123.470 120.500 0.044 0.000 2.062 364 R HA -0.115 4.225 4.340 0.000 0.000 0.231 364 R C 1.442 177.916 176.300 0.290 0.000 1.136 364 R CA 1.231 57.407 56.100 0.126 0.000 0.948 364 R CB -0.125 30.234 30.300 0.099 0.000 0.845 364 R HN 0.395 nan 8.270 nan 0.000 0.430 365 F N 1.791 121.722 119.950 -0.032 0.000 2.802 365 F HA 0.051 4.578 4.527 0.000 0.000 0.300 365 F C 0.458 176.249 175.800 -0.015 0.000 1.168 365 F CA -0.510 57.476 58.000 -0.024 0.000 1.433 365 F CB -0.877 38.112 39.000 -0.018 0.000 1.115 365 F HN 0.025 nan 8.300 nan 0.000 0.582 366 D N 1.914 122.416 120.400 0.170 0.000 2.502 366 D HA -0.058 4.582 4.640 0.000 0.000 0.249 366 D C -1.673 174.658 176.300 0.051 0.000 1.188 366 D CA -1.302 52.762 54.000 0.106 0.000 0.890 366 D CB 1.265 42.140 40.800 0.125 0.000 1.140 366 D HN 0.030 nan 8.370 nan 0.000 0.505 367 P HA -0.177 nan 4.420 nan 0.000 0.219 367 P C 0.749 178.050 177.300 0.001 0.000 1.144 367 P CA 1.674 64.781 63.100 0.013 0.000 0.806 367 P CB 0.074 31.788 31.700 0.024 0.000 0.771 368 K N -2.238 118.177 120.400 0.024 0.000 2.353 368 K HA 0.385 4.705 4.320 0.000 0.000 0.195 368 K C 1.661 178.170 176.600 -0.151 0.000 1.031 368 K CA 0.399 56.701 56.287 0.026 0.000 1.079 368 K CB -0.087 32.496 32.500 0.139 0.000 0.857 368 K HN -0.105 nan 8.250 nan 0.000 0.535 369 A N 1.179 123.838 122.820 -0.269 0.000 1.943 369 A HA 0.041 4.361 4.320 0.000 0.000 0.213 369 A C 2.016 179.357 177.584 -0.405 0.000 1.181 369 A CA 1.140 52.744 52.037 -0.722 0.000 0.653 369 A CB -0.691 18.087 19.000 -0.369 0.000 0.833 369 A HN 0.280 nan 8.150 nan 0.000 0.451 370 T N 0.272 114.717 114.554 -0.180 0.000 2.684 370 T HA -0.171 4.180 4.350 0.000 0.000 0.267 370 T C 2.048 176.692 174.700 -0.093 0.000 1.036 370 T CA 1.966 64.005 62.100 -0.102 0.000 1.148 370 T CB -0.189 68.634 68.868 -0.075 0.000 0.863 370 T HN 0.477 nan 8.240 nan 0.000 0.436 371 K N 1.503 121.845 120.400 -0.097 0.000 2.063 371 K HA 0.050 4.370 4.320 0.000 0.000 0.208 371 K C 2.248 178.808 176.600 -0.065 0.000 1.048 371 K CA 1.302 57.552 56.287 -0.060 0.000 0.928 371 K CB -0.625 31.854 32.500 -0.036 0.000 0.713 371 K HN 0.275 nan 8.250 nan 0.000 0.442 372 A N 0.262 122.999 122.820 -0.139 0.000 2.019 372 A HA -0.105 4.215 4.320 0.000 0.000 0.219 372 A C 2.118 179.671 177.584 -0.052 0.000 1.164 372 A CA 1.296 53.268 52.037 -0.108 0.000 0.644 372 A CB -0.456 18.387 19.000 -0.263 0.000 0.805 372 A HN 0.349 nan 8.150 nan 0.000 0.449 373 L N -1.392 119.802 121.223 -0.050 0.000 2.102 373 L HA -0.064 4.276 4.340 0.000 0.000 0.202 373 L C 2.555 179.456 176.870 0.052 0.000 1.076 373 L CA 1.438 56.301 54.840 0.039 0.000 0.761 373 L CB -0.313 41.800 42.059 0.090 0.000 0.921 373 L HN 0.421 nan 8.230 nan 0.000 0.444 374 K N -0.128 120.292 120.400 0.033 0.000 2.044 374 K HA -0.245 4.075 4.320 0.000 0.000 0.210 374 K C 1.885 178.496 176.600 0.019 0.000 1.049 374 K CA 2.250 58.563 56.287 0.042 0.000 0.927 374 K CB -0.139 32.371 32.500 0.017 0.000 0.713 374 K HN 0.414 nan 8.250 nan 0.000 0.443 375 T N -1.903 112.650 114.554 -0.002 0.000 3.072 375 T HA -0.032 4.318 4.350 0.000 0.000 0.266 375 T C 1.787 176.472 174.700 -0.024 0.000 1.127 375 T CA 0.733 62.822 62.100 -0.019 0.000 1.107 375 T CB 0.067 68.926 68.868 -0.015 0.000 0.910 375 T HN 0.113 nan 8.240 nan 0.000 0.513 376 R N 0.438 120.932 120.500 -0.011 0.000 2.142 376 R HA 0.472 4.812 4.340 0.000 0.000 0.204 376 R C 2.246 178.512 176.300 -0.056 0.000 1.059 376 R CA 0.499 56.589 56.100 -0.016 0.000 1.055 376 R CB -0.865 29.442 30.300 0.012 0.000 0.976 376 R HN 0.402 nan 8.270 nan 0.000 0.483 377 L N -0.300 120.892 121.223 -0.051 0.000 2.046 377 L HA -0.230 4.110 4.340 0.000 0.000 0.208 377 L C 2.264 178.930 176.870 -0.339 0.000 1.077 377 L CA 1.329 56.059 54.840 -0.184 0.000 0.747 377 L CB -0.469 41.580 42.059 -0.016 0.000 0.896 377 L HN 0.274 nan 8.230 nan 0.000 0.432 378 C N -0.021 119.178 119.300 -0.168 0.000 2.413 378 C HA -0.173 4.287 4.460 0.000 0.000 0.276 378 C C 2.634 177.529 174.990 -0.157 0.000 1.236 378 C CA 0.751 59.676 59.018 -0.155 0.000 1.735 378 C CB -0.740 26.957 27.740 -0.071 0.000 2.031 378 C HN 0.498 nan 8.230 nan 0.000 0.474 379 E N 0.037 120.163 120.200 -0.124 0.000 2.267 379 E HA -0.174 4.176 4.350 0.000 0.000 0.197 379 E C 1.917 178.462 176.600 -0.091 0.000 0.998 379 E CA 0.947 57.299 56.400 -0.081 0.000 0.830 379 E CB -0.069 29.600 29.700 -0.051 0.000 0.751 379 E HN 0.664 nan 8.360 nan 0.000 0.491 380 L N -0.018 121.082 121.223 -0.206 0.000 2.185 380 L HA -0.054 4.286 4.340 0.000 0.000 0.198 380 L C 2.171 178.609 176.870 -0.718 0.000 1.079 380 L CA 0.174 54.807 54.840 -0.345 0.000 0.780 380 L CB -0.158 41.727 42.059 -0.290 0.000 0.955 380 L HN 0.124 nan 8.230 nan 0.000 0.462 381 I N -0.669 119.440 120.570 -0.769 0.000 2.493 381 I HA -0.289 3.881 4.170 0.000 0.000 0.254 381 I C 2.463 178.277 176.117 -0.506 0.000 1.160 381 I CA 1.478 62.281 61.300 -0.828 0.000 1.445 381 I CB -1.139 36.146 38.000 -1.191 0.000 1.086 381 I HN 0.259 nan 8.210 nan 0.000 0.433 382 Y N 2.426 122.461 120.300 -0.442 0.000 2.097 382 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 382 Y C 2.221 177.907 175.900 -0.357 0.000 1.152 382 Y CA 2.018 59.929 58.100 -0.313 0.000 1.136 382 Y CB -0.406 37.924 38.460 -0.216 0.000 0.975 382 Y HN 0.185 nan 8.280 nan 0.000 0.498 383 D N -0.242 119.990 120.400 -0.280 0.000 2.149 383 D HA -0.190 4.450 4.640 0.000 0.000 0.198 383 D C 2.250 178.288 176.300 -0.436 0.000 0.990 383 D CA 1.484 55.304 54.000 -0.300 0.000 0.839 383 D CB -0.468 40.275 40.800 -0.096 0.000 0.948 383 D HN 0.469 nan 8.370 nan 0.000 0.460 384 A N 0.024 122.449 122.820 -0.658 0.000 1.883 384 A HA -0.231 4.089 4.320 0.000 0.000 0.217 384 A C 2.429 179.421 177.584 -0.987 0.000 1.186 384 A CA 1.467 53.059 52.037 -0.742 0.000 0.624 384 A CB -1.072 17.385 19.000 -0.905 0.000 0.822 384 A HN 0.394 nan 8.150 nan 0.000 0.444 385 C N -1.019 117.665 119.300 -1.026 0.000 2.413 385 C HA -0.137 4.323 4.460 0.000 0.000 0.276 385 C C 2.541 177.084 174.990 -0.746 0.000 1.236 385 C CA 1.125 59.525 59.018 -1.030 0.000 1.735 385 C CB -1.467 25.811 27.740 -0.769 0.000 2.031 385 C HN 0.617 nan 8.230 nan 0.000 0.474 386 I N 0.494 120.680 120.570 -0.640 0.000 2.179 386 I HA -0.196 3.974 4.170 0.000 0.000 0.242 386 I C 2.380 178.275 176.117 -0.369 0.000 1.088 386 I CA 1.588 62.606 61.300 -0.471 0.000 1.357 386 I CB -0.454 37.288 38.000 -0.430 0.000 1.051 386 I HN 0.278 nan 8.210 nan 0.000 0.409 387 L N -0.251 120.749 121.223 -0.372 0.000 2.046 387 L HA -0.226 4.114 4.340 0.000 0.000 0.208 387 L C 2.651 179.417 176.870 -0.173 0.000 1.077 387 L CA 1.423 56.124 54.840 -0.231 0.000 0.747 387 L CB -0.719 41.196 42.059 -0.240 0.000 0.896 387 L HN 0.271 nan 8.230 nan 0.000 0.432 388 A N -0.045 122.483 122.820 -0.487 0.000 1.855 388 A HA -0.253 4.067 4.320 0.000 0.000 0.215 388 A C 2.354 179.745 177.584 -0.322 0.000 1.191 388 A CA 1.873 53.587 52.037 -0.537 0.000 0.613 388 A CB -0.530 17.904 19.000 -0.943 0.000 0.829 388 A HN 0.302 nan 8.150 nan 0.000 0.442 389 K N -0.206 119.982 120.400 -0.354 0.000 2.107 389 K HA -0.255 4.065 4.320 0.000 0.000 0.211 389 K C 1.524 178.024 176.600 -0.167 0.000 1.049 389 K CA 1.948 58.083 56.287 -0.254 0.000 0.927 389 K CB -0.275 32.063 32.500 -0.269 0.000 0.714 389 K HN 0.474 nan 8.250 nan 0.000 0.452 390 N N 0.192 118.806 118.700 -0.143 0.000 2.364 390 N HA -0.125 4.615 4.740 0.000 0.000 0.183 390 N C 1.089 176.586 175.510 -0.021 0.000 1.022 390 N CA 1.165 54.172 53.050 -0.071 0.000 0.883 390 N CB -0.100 38.356 38.487 -0.050 0.000 0.965 390 N HN 0.284 nan 8.380 nan 0.000 0.438 391 A N 0.505 123.307 122.820 -0.030 0.000 2.337 391 A HA 0.115 4.435 4.320 0.000 0.000 0.227 391 A C 0.353 177.928 177.584 -0.015 0.000 1.259 391 A CA -0.256 51.796 52.037 0.025 0.000 0.870 391 A CB -0.171 18.815 19.000 -0.023 0.000 0.927 391 A HN 0.202 nan 8.150 nan 0.000 0.497 392 N N -0.669 117.994 118.700 -0.061 0.000 2.782 392 N HA -0.124 4.616 4.740 0.000 0.000 0.251 392 N C -0.324 175.114 175.510 -0.119 0.000 1.101 392 N CA 1.056 54.058 53.050 -0.081 0.000 0.764 392 N CB -1.370 37.088 38.487 -0.049 0.000 1.122 392 N HN 0.513 nan 8.380 nan 0.000 0.561 393 M N 0.772 120.285 119.600 -0.145 0.000 2.227 393 M HA 0.065 4.545 4.480 0.000 0.000 0.349 393 M C 1.180 177.352 176.300 -0.212 0.000 1.443 393 M CA 0.536 55.728 55.300 -0.181 0.000 1.110 393 M CB 0.407 32.903 32.600 -0.174 0.000 1.773 393 M HN -0.051 nan 8.290 nan 0.000 0.463 394 D N 1.786 122.036 120.400 -0.251 0.000 2.183 394 D HA 0.047 4.687 4.640 0.000 0.000 0.205 394 D C 0.513 176.650 176.300 -0.272 0.000 0.962 394 D CA 0.978 54.815 54.000 -0.273 0.000 0.849 394 D CB 0.639 41.235 40.800 -0.341 0.000 0.978 394 D HN 0.365 nan 8.370 nan 0.000 0.488 395 V N -0.226 119.508 119.914 -0.300 0.000 3.001 395 V HA 0.486 4.606 4.120 0.000 0.000 0.314 395 V C -1.810 174.142 176.094 -0.237 0.000 1.099 395 V CA -0.886 61.248 62.300 -0.276 0.000 0.989 395 V CB 2.806 34.434 31.823 -0.324 0.000 1.040 395 V HN -0.110 nan 8.190 nan 0.000 0.434 396 F N 4.088 123.802 119.950 -0.392 0.000 2.507 396 F HA 0.574 5.101 4.527 0.000 0.000 0.328 396 F C -0.042 175.634 175.800 -0.207 0.000 1.136 396 F CA -0.474 57.309 58.000 -0.362 0.000 0.930 396 F CB 1.621 40.382 39.000 -0.397 0.000 1.166 396 F HN 0.548 nan 8.300 nan 0.000 0.436 397 N N 3.789 122.191 118.700 -0.496 0.000 2.400 397 N HA 0.777 5.517 4.740 0.000 0.000 0.288 397 N C -1.100 174.426 175.510 0.026 0.000 1.024 397 N CA -0.599 52.361 53.050 -0.150 0.000 0.894 397 N CB 1.684 40.023 38.487 -0.246 0.000 1.173 397 N HN 0.631 nan 8.380 nan 0.000 0.487 398 A N 1.615 124.603 122.820 0.280 0.000 2.387 398 A HA 0.600 4.920 4.320 0.000 0.000 0.298 398 A C -0.041 177.662 177.584 0.198 0.000 1.165 398 A CA -0.602 51.557 52.037 0.204 0.000 0.814 398 A CB 0.955 19.977 19.000 0.037 0.000 1.357 398 A HN 0.714 nan 8.150 nan 0.000 0.443 399 L N 0.117 121.422 121.223 0.137 0.000 2.920 399 L HA 0.139 4.479 4.340 0.000 0.000 0.257 399 L C 1.351 178.234 176.870 0.021 0.000 1.150 399 L CA 1.115 56.016 54.840 0.102 0.000 0.959 399 L CB 0.429 42.592 42.059 0.173 0.000 1.321 399 L HN 1.329 nan 8.230 nan 0.000 0.555 400 T N -4.139 110.403 114.554 -0.020 0.000 6.974 400 T HA -0.230 4.120 4.350 0.000 0.000 0.287 400 T C 0.549 175.240 174.700 -0.014 0.000 2.146 400 T CA 0.969 63.039 62.100 -0.050 0.000 3.451 400 T CB -2.559 66.287 68.868 -0.037 0.000 1.630 400 T HN 0.490 nan 8.240 nan 0.000 1.173 401 S N 0.897 116.610 115.700 0.022 0.000 2.641 401 S HA 0.613 5.083 4.470 0.000 0.000 0.261 401 S C 0.675 175.254 174.600 -0.034 0.000 1.257 401 S CA 0.396 58.580 58.200 -0.027 0.000 0.983 401 S CB 1.005 64.195 63.200 -0.016 0.000 0.990 401 S HN 1.110 nan 8.310 nan 0.000 0.572 402 Q N -0.498 119.186 119.800 -0.194 0.000 0.968 402 Q HA -0.184 4.156 4.340 0.000 0.000 0.349 402 Q C -0.589 175.571 176.000 0.267 0.000 1.042 402 Q CA 1.298 56.966 55.803 -0.225 0.000 0.517 402 Q CB -1.202 27.481 28.738 -0.091 0.000 5.043 402 Q HN 0.882 nan 8.270 nan 0.000 0.448 403 D N 0.320 121.045 120.400 0.541 0.000 2.352 403 D HA 0.075 4.715 4.640 0.000 0.000 0.236 403 D C 0.663 177.129 176.300 0.277 0.000 1.148 403 D CA 0.193 54.462 54.000 0.449 0.000 0.844 403 D CB -0.441 40.705 40.800 0.578 0.000 0.933 403 D HN 0.288 nan 8.370 nan 0.000 0.507 404 N N 0.416 119.198 118.700 0.136 0.000 2.061 404 N HA -0.168 4.572 4.740 0.000 0.000 0.193 404 N C 1.851 176.825 175.510 -0.893 0.000 1.030 404 N CA 1.193 53.955 53.050 -0.479 0.000 0.856 404 N CB 0.006 38.322 38.487 -0.285 0.000 1.023 404 N HN 0.014 nan 8.380 nan 0.000 0.424 405 T N 1.362 115.678 114.554 -0.396 0.000 2.869 405 T HA -0.076 4.274 4.350 0.000 0.000 0.270 405 T C 1.826 176.352 174.700 -0.289 0.000 1.082 405 T CA 0.627 62.537 62.100 -0.316 0.000 1.123 405 T CB -0.185 68.589 68.868 -0.157 0.000 0.856 405 T HN 0.150 nan 8.240 nan 0.000 0.499 406 L N 0.116 121.198 121.223 -0.236 0.000 2.012 406 L HA -0.051 4.289 4.340 0.000 0.000 0.210 406 L C 2.267 179.091 176.870 -0.077 0.000 1.073 406 L CA 2.020 56.801 54.840 -0.098 0.000 0.748 406 L CB -0.564 41.518 42.059 0.039 0.000 0.891 406 L HN 0.509 nan 8.230 nan 0.000 0.431 407 F N -2.579 117.329 119.950 -0.071 0.000 2.656 407 F HA 0.181 4.708 4.527 0.000 0.000 0.291 407 F C 1.981 177.729 175.800 -0.088 0.000 1.122 407 F CA -0.106 57.839 58.000 -0.091 0.000 1.427 407 F CB -0.917 38.001 39.000 -0.137 0.000 1.125 407 F HN -0.193 nan 8.300 nan 0.000 0.583 408 L N 1.124 122.045 121.223 -0.502 0.000 1.978 408 L HA -0.263 4.077 4.340 0.000 0.000 0.218 408 L C 2.260 179.171 176.870 0.068 0.000 1.075 408 L CA 1.975 56.658 54.840 -0.262 0.000 0.767 408 L CB -0.825 41.008 42.059 -0.377 0.000 0.890 408 L HN 0.137 nan 8.230 nan 0.000 0.434 409 D N -0.591 119.810 120.400 0.001 0.000 2.178 409 D HA -0.203 4.437 4.640 0.000 0.000 0.201 409 D C 1.825 178.165 176.300 0.068 0.000 0.980 409 D CA 1.161 55.184 54.000 0.039 0.000 0.842 409 D CB -0.259 40.540 40.800 -0.001 0.000 0.948 409 D HN 0.369 nan 8.370 nan 0.000 0.472 410 D N -0.001 120.442 120.400 0.072 0.000 2.269 410 D HA -0.028 4.612 4.640 0.000 0.000 0.208 410 D C 1.360 177.729 176.300 0.114 0.000 0.963 410 D CA 0.306 54.349 54.000 0.072 0.000 0.864 410 D CB 0.394 41.231 40.800 0.061 0.000 0.936 410 D HN 0.216 nan 8.370 nan 0.000 0.505 411 L N -0.191 121.166 121.223 0.223 0.000 2.910 411 L HA 0.134 4.474 4.340 0.000 0.000 0.252 411 L C 0.529 177.569 176.870 0.284 0.000 1.195 411 L CA -0.043 54.977 54.840 0.300 0.000 1.003 411 L CB 0.499 42.827 42.059 0.448 0.000 1.328 411 L HN -0.187 nan 8.230 nan 0.000 0.540 412 K N -1.981 118.531 120.400 0.187 0.000 3.615 412 K HA -0.220 4.100 4.320 0.000 0.000 0.269 412 K C 0.086 176.735 176.600 0.081 0.000 1.107 412 K CA 0.848 57.182 56.287 0.079 0.000 1.059 412 K CB -1.809 30.686 32.500 -0.008 0.000 1.317 412 K HN 0.043 nan 8.250 nan 0.000 0.494 413 F N 2.023 122.002 119.950 0.048 0.000 2.390 413 F HA 0.089 4.616 4.527 0.000 0.000 0.339 413 F C 1.678 177.475 175.800 -0.005 0.000 1.161 413 F CA 0.973 58.998 58.000 0.042 0.000 0.940 413 F CB -0.367 38.675 39.000 0.071 0.000 1.022 413 F HN 0.135 nan 8.300 nan 0.000 0.572 414 G N 4.177 113.028 108.800 0.086 0.000 2.444 414 G HA2 0.416 4.376 3.960 0.000 0.000 0.268 414 G HA3 0.416 4.376 3.960 0.000 0.000 0.268 414 G C -2.668 172.213 174.900 -0.031 0.000 1.203 414 G CA -1.575 43.547 45.100 0.037 0.000 0.835 414 G HN 0.217 nan 8.290 nan 0.000 0.543 415 P HA 0.138 nan 4.420 nan 0.000 0.264 415 P C 0.439 177.611 177.300 -0.214 0.000 1.179 415 P CA 0.385 63.422 63.100 -0.105 0.000 0.763 415 P CB 0.834 32.507 31.700 -0.046 0.000 0.806 416 G N 1.282 109.875 108.800 -0.345 0.000 2.452 416 G HA2 0.410 4.370 3.960 0.000 0.000 0.324 416 G HA3 0.410 4.370 3.960 0.000 0.000 0.324 416 G C -0.581 174.218 174.900 -0.168 0.000 1.214 416 G CA -0.658 44.175 45.100 -0.445 0.000 0.947 416 G HN 0.451 nan 8.290 nan 0.000 0.478 417 D N 0.492 120.904 120.400 0.020 0.000 2.977 417 D HA 0.369 5.009 4.640 0.000 0.000 0.241 417 D C 0.709 177.033 176.300 0.040 0.000 1.206 417 D CA -0.345 53.665 54.000 0.017 0.000 0.902 417 D CB 0.342 41.191 40.800 0.083 0.000 1.131 417 D HN 0.541 nan 8.370 nan 0.000 0.447 418 G N -0.746 108.021 108.800 -0.054 0.000 2.667 418 G HA2 0.574 4.534 3.960 0.000 0.000 0.298 418 G HA3 0.574 4.534 3.960 0.000 0.000 0.298 418 G C -1.570 173.169 174.900 -0.267 0.000 1.377 418 G CA -0.964 44.229 45.100 0.155 0.000 0.964 418 G HN 0.107 nan 8.290 nan 0.000 0.493 419 F N 0.212 120.232 119.950 0.118 0.000 2.563 419 F HA 0.612 5.139 4.527 0.000 0.000 0.316 419 F C -0.099 175.619 175.800 -0.137 0.000 1.076 419 F CA -0.912 57.046 58.000 -0.070 0.000 0.921 419 F CB 2.745 41.742 39.000 -0.004 0.000 1.209 419 F HN 0.148 nan 8.300 nan 0.000 0.462 420 L N 3.209 124.376 121.223 -0.094 0.000 2.343 420 L HA 0.489 4.829 4.340 0.000 0.000 0.278 420 L C -1.462 175.245 176.870 -0.271 0.000 0.996 420 L CA -0.637 54.061 54.840 -0.237 0.000 0.831 420 L CB 1.456 43.231 42.059 -0.474 0.000 1.232 420 L HN 0.695 nan 8.230 nan 0.000 0.413 421 N N 4.320 122.855 118.700 -0.274 0.000 2.419 421 N HA 0.481 5.221 4.740 0.000 0.000 0.277 421 N C -1.112 173.939 175.510 -0.765 0.000 1.006 421 N CA -0.366 52.447 53.050 -0.395 0.000 0.923 421 N CB 1.160 39.448 38.487 -0.332 0.000 1.140 421 N HN 0.210 nan 8.380 nan 0.000 0.488 422 F N 1.718 121.320 119.950 -0.580 0.000 2.379 422 F HA 0.464 4.991 4.527 0.000 0.000 0.332 422 F C -0.072 175.218 175.800 -0.850 0.000 1.096 422 F CA -0.339 57.348 58.000 -0.521 0.000 1.105 422 F CB 0.548 39.400 39.000 -0.247 0.000 1.189 422 F HN 0.360 nan 8.300 nan 0.000 0.515 423 Y N 1.113 121.263 120.300 -0.249 0.000 2.562 423 Y HA 0.654 5.204 4.550 0.000 0.000 0.345 423 Y C -0.900 174.805 175.900 -0.325 0.000 1.045 423 Y CA -1.305 56.511 58.100 -0.474 0.000 1.028 423 Y CB 1.720 39.488 38.460 -1.153 0.000 1.297 423 Y HN 0.233 nan 8.280 nan 0.000 0.463 424 L N 2.984 124.240 121.223 0.056 0.000 2.342 424 L HA 0.374 4.714 4.340 0.000 0.000 0.276 424 L C -1.044 176.040 176.870 0.356 0.000 0.997 424 L CA -0.585 54.371 54.840 0.194 0.000 0.838 424 L CB 1.213 43.367 42.059 0.157 0.000 1.224 424 L HN 0.521 nan 8.230 nan 0.000 0.416 425 F N 5.179 125.371 119.950 0.404 0.000 2.506 425 F HA 0.139 4.666 4.527 0.000 0.000 0.371 425 F C 1.295 177.297 175.800 0.336 0.000 1.078 425 F CA 0.371 58.628 58.000 0.428 0.000 1.195 425 F CB 0.093 39.361 39.000 0.447 0.000 1.099 425 F HN 0.762 nan 8.300 nan 0.000 0.548 426 N N 5.296 123.811 118.700 -0.308 0.000 2.814 426 N HA -0.278 4.462 4.740 0.000 0.000 0.247 426 N C -1.819 173.876 175.510 0.309 0.000 1.089 426 N CA 0.322 53.270 53.050 -0.170 0.000 0.682 426 N CB -1.137 37.173 38.487 -0.296 0.000 0.970 426 N HN 0.747 nan 8.380 nan 0.000 0.554 427 Y N 0.325 120.673 120.300 0.080 0.000 2.376 427 Y HA 0.270 4.820 4.550 0.000 0.000 0.321 427 Y C -0.708 175.207 175.900 0.024 0.000 1.189 427 Y CA -0.895 57.257 58.100 0.087 0.000 1.069 427 Y CB 0.862 39.380 38.460 0.097 0.000 1.292 427 Y HN 0.199 nan 8.280 nan 0.000 0.430 428 R N 3.820 124.234 120.500 -0.144 0.000 2.312 428 R HA 0.970 5.310 4.340 0.000 0.000 0.311 428 R C -1.440 174.865 176.300 0.008 0.000 1.004 428 R CA -0.669 55.397 56.100 -0.056 0.000 0.902 428 R CB 1.713 31.950 30.300 -0.105 0.000 1.073 428 R HN 0.615 nan 8.270 nan 0.000 0.457 429 A N 3.076 125.952 122.820 0.092 0.000 2.547 429 A HA 0.373 4.693 4.320 0.000 0.000 0.297 429 A C -1.110 176.508 177.584 0.057 0.000 1.056 429 A CA -1.174 50.935 52.037 0.120 0.000 0.688 429 A CB 1.347 20.475 19.000 0.214 0.000 1.282 429 A HN 0.773 nan 8.150 nan 0.000 0.400 430 K N 1.766 122.190 120.400 0.041 0.000 2.489 430 K HA 0.238 4.558 4.320 0.000 0.000 0.278 430 K C -2.428 174.183 176.600 0.019 0.000 1.000 430 K CA -0.847 55.453 56.287 0.022 0.000 1.012 430 K CB -0.030 32.479 32.500 0.016 0.000 0.903 430 K HN 0.331 nan 8.250 nan 0.000 0.485 431 P HA -0.088 nan 4.420 nan 0.000 0.253 431 P C -0.530 176.772 177.300 0.003 0.000 1.170 431 P CA 0.563 63.669 63.100 0.009 0.000 0.806 431 P CB 0.080 31.790 31.700 0.016 0.000 0.775 432 I N 2.713 123.274 120.570 -0.014 0.000 2.575 432 I HA 0.059 4.229 4.170 0.000 0.000 0.285 432 I C 1.075 177.176 176.117 -0.027 0.000 1.085 432 I CA -0.232 61.054 61.300 -0.023 0.000 1.403 432 I CB 0.650 38.618 38.000 -0.055 0.000 1.409 432 I HN 0.271 nan 8.210 nan 0.000 0.557 433 T N 2.104 116.658 114.554 0.000 0.000 2.853 433 T HA 0.178 4.528 4.350 0.000 0.000 0.298 433 T C 0.971 175.660 174.700 -0.018 0.000 0.978 433 T CA -0.514 61.593 62.100 0.013 0.000 1.152 433 T CB 1.133 70.036 68.868 0.057 0.000 0.914 433 T HN 0.864 nan 8.240 nan 0.000 0.539 434 G N 0.583 109.376 108.800 -0.011 0.000 3.126 434 G HA2 0.473 4.433 3.960 0.000 0.000 0.224 434 G HA3 0.473 4.433 3.960 0.000 0.000 0.224 434 G C 1.081 175.988 174.900 0.013 0.000 1.142 434 G CA -0.175 44.917 45.100 -0.013 0.000 0.759 434 G HN 1.693 nan 8.290 nan 0.000 0.550 435 G N -0.153 108.655 108.800 0.012 0.000 2.132 435 G HA2 -0.214 3.746 3.960 0.000 0.000 0.228 435 G HA3 -0.214 3.746 3.960 0.000 0.000 0.228 435 G C 0.008 174.911 174.900 0.006 0.000 1.000 435 G CA 0.165 45.266 45.100 0.001 0.000 0.693 435 G HN 0.536 nan 8.290 nan 0.000 0.515 436 L N -0.172 121.067 121.223 0.026 0.000 2.356 436 L HA 0.457 4.797 4.340 0.000 0.000 0.277 436 L C 0.263 177.148 176.870 0.024 0.000 0.996 436 L CA -1.224 53.640 54.840 0.039 0.000 0.822 436 L CB 1.615 43.727 42.059 0.088 0.000 1.256 436 L HN 0.040 nan 8.230 nan 0.000 0.413 437 N N 3.221 121.931 118.700 0.016 0.000 2.416 437 N HA 0.074 4.814 4.740 0.000 0.000 0.246 437 N C -1.729 173.789 175.510 0.013 0.000 1.260 437 N CA -0.713 52.343 53.050 0.010 0.000 0.897 437 N CB 0.555 39.046 38.487 0.005 0.000 1.110 437 N HN 0.375 nan 8.380 nan 0.000 0.439 438 P HA -0.131 nan 4.420 nan 0.000 0.224 438 P C -0.390 176.910 177.300 0.000 0.000 1.142 438 P CA 1.157 64.258 63.100 0.000 0.000 0.778 438 P CB 0.023 31.723 31.700 0.001 0.000 0.764 439 D N -2.097 118.309 120.400 0.010 0.000 2.755 439 D HA 0.056 4.696 4.640 0.000 0.000 0.257 439 D C 0.273 176.595 176.300 0.036 0.000 1.291 439 D CA -0.783 53.227 54.000 0.016 0.000 0.836 439 D CB -0.896 39.912 40.800 0.014 0.000 1.059 439 D HN -0.175 nan 8.370 nan 0.000 0.486 440 N N -0.327 118.403 118.700 0.049 0.000 2.932 440 N HA -0.230 4.510 4.740 0.000 0.000 0.227 440 N C 0.173 175.743 175.510 0.100 0.000 0.854 440 N CA 1.486 54.601 53.050 0.109 0.000 1.064 440 N CB -1.650 36.927 38.487 0.150 0.000 1.029 440 N HN 0.645 nan 8.380 nan 0.000 0.619 441 S N 0.727 116.460 115.700 0.055 0.000 2.580 441 S HA 0.192 4.662 4.470 0.000 0.000 0.266 441 S C 0.521 175.134 174.600 0.022 0.000 1.354 441 S CA -0.534 57.685 58.200 0.032 0.000 1.008 441 S CB 0.947 64.157 63.200 0.017 0.000 0.898 441 S HN 0.244 nan 8.310 nan 0.000 0.555 442 N N 1.159 119.858 118.700 -0.001 0.000 2.340 442 N HA 0.029 4.769 4.740 0.000 0.000 0.236 442 N C -0.745 174.747 175.510 -0.030 0.000 1.296 442 N CA 0.123 53.159 53.050 -0.024 0.000 0.896 442 N CB 0.204 38.660 38.487 -0.052 0.000 1.127 442 N HN 0.722 nan 8.380 nan 0.000 0.442 443 D N 2.025 122.399 120.400 -0.044 0.000 2.458 443 D HA 0.104 4.744 4.640 0.000 0.000 0.258 443 D C 1.539 177.788 176.300 -0.084 0.000 1.134 443 D CA -0.463 53.505 54.000 -0.052 0.000 0.915 443 D CB 0.407 41.184 40.800 -0.038 0.000 1.028 443 D HN 0.422 nan 8.370 nan 0.000 0.508 444 I N 0.627 121.146 120.570 -0.085 0.000 2.454 444 I HA -0.223 3.947 4.170 0.000 0.000 0.254 444 I C 1.134 177.164 176.117 -0.145 0.000 1.156 444 I CA 0.997 62.236 61.300 -0.101 0.000 1.433 444 I CB -0.566 37.389 38.000 -0.076 0.000 1.082 444 I HN 0.054 nan 8.210 nan 0.000 0.432 445 K N 2.168 122.466 120.400 -0.170 0.000 2.102 445 K HA 0.127 4.447 4.320 0.000 0.000 0.208 445 K C 2.097 178.397 176.600 -0.499 0.000 1.027 445 K CA 0.533 56.655 56.287 -0.275 0.000 0.958 445 K CB -0.755 31.632 32.500 -0.189 0.000 0.819 445 K HN 0.137 nan 8.250 nan 0.000 0.453 446 R N 1.204 121.496 120.500 -0.348 0.000 2.237 446 R HA 0.135 4.475 4.340 0.000 0.000 0.219 446 R C 0.438 176.608 176.300 -0.216 0.000 1.080 446 R CA 0.296 56.200 56.100 -0.326 0.000 0.995 446 R CB -0.500 29.782 30.300 -0.030 0.000 0.875 446 R HN 0.199 nan 8.270 nan 0.000 0.462 447 R N -0.307 120.091 120.500 -0.170 0.000 3.794 447 R HA -0.237 4.103 4.340 0.000 0.000 0.485 447 R C 0.020 176.336 176.300 0.026 0.000 0.241 447 R CA 1.434 57.500 56.100 -0.058 0.000 1.522 447 R CB -1.283 29.002 30.300 -0.026 0.000 0.988 447 R HN 0.313 nan 8.270 nan 0.000 0.570 448 S N -0.837 114.923 115.700 0.100 0.000 2.569 448 S HA 0.465 4.935 4.470 0.000 0.000 0.280 448 S C -0.681 174.053 174.600 0.224 0.000 1.111 448 S CA -0.775 57.484 58.200 0.098 0.000 0.887 448 S CB 1.650 64.861 63.200 0.017 0.000 1.095 448 S HN 0.486 nan 8.310 nan 0.000 0.476 449 N N 1.616 120.408 118.700 0.153 0.000 2.275 449 N HA 0.231 4.971 4.740 0.000 0.000 0.236 449 N C -0.911 174.641 175.510 0.070 0.000 1.154 449 N CA 0.125 53.334 53.050 0.265 0.000 0.866 449 N CB 0.906 39.485 38.487 0.154 0.000 1.093 449 N HN 0.351 nan 8.380 nan 0.000 0.515 450 V N 0.112 119.918 119.914 -0.180 0.000 2.406 450 V HA 0.432 4.552 4.120 0.000 0.000 0.272 450 V C 1.360 177.142 176.094 -0.520 0.000 1.043 450 V CA -0.291 61.794 62.300 -0.358 0.000 0.915 450 V CB 1.366 32.844 31.823 -0.575 0.000 0.988 450 V HN 0.237 nan 8.190 nan 0.000 0.466 451 G N 3.639 112.250 108.800 -0.314 0.000 3.062 451 G HA2 0.294 4.254 3.960 0.000 0.000 0.228 451 G HA3 0.294 4.254 3.960 0.000 0.000 0.228 451 G C 0.188 175.207 174.900 0.197 0.000 1.094 451 G CA 0.111 45.058 45.100 -0.254 0.000 0.782 451 G HN 0.531 nan 8.290 nan 0.000 0.541 452 V N 0.986 121.018 119.914 0.198 0.000 2.547 452 V HA 0.622 4.742 4.120 0.000 0.000 0.299 452 V C -0.367 175.926 176.094 0.332 0.000 1.040 452 V CA -0.971 61.589 62.300 0.434 0.000 0.913 452 V CB 1.813 33.842 31.823 0.343 0.000 0.992 452 V HN -0.082 nan 8.190 nan 0.000 0.449 453 V N 4.490 124.593 119.914 0.316 0.000 2.444 453 V HA 0.501 4.621 4.120 0.000 0.000 0.294 453 V C -0.072 176.286 176.094 0.441 0.000 1.022 453 V CA -0.517 61.975 62.300 0.320 0.000 0.850 453 V CB 1.596 33.555 31.823 0.226 0.000 0.992 453 V HN 0.760 nan 8.190 nan 0.000 0.426 454 M N 4.742 124.564 119.600 0.369 0.000 2.409 454 M HA 0.585 5.065 4.480 0.000 0.000 0.329 454 M C -0.275 176.153 176.300 0.213 0.000 1.180 454 M CA -0.313 55.145 55.300 0.264 0.000 1.053 454 M CB 1.828 34.538 32.600 0.183 0.000 1.586 454 M HN 0.461 nan 8.290 nan 0.000 0.461 455 L N 0.000 121.296 121.223 0.121 0.000 2.949 455 L HA 0.000 4.340 4.340 0.000 0.000 0.249 455 L CA 0.000 54.917 54.840 0.128 0.000 0.813 455 L CB 0.000 42.145 42.059 0.144 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502