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_C 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 0.000 176.309 176.300 0.015 0.000 2.045 5 D CA 0.000 54.011 54.000 0.018 0.000 0.868 5 D CB 0.000 40.808 40.800 0.013 0.000 0.688 6 K N -0.044 120.370 120.400 0.024 0.000 2.544 6 K HA 0.355 4.675 4.320 0.000 0.000 0.213 6 K C 1.691 178.311 176.600 0.033 0.000 1.392 6 K CA 0.740 57.042 56.287 0.024 0.000 0.980 6 K CB 0.627 33.147 32.500 0.033 0.000 1.177 6 K HN 0.006 nan 8.250 nan 0.000 0.570 7 A N 2.107 124.959 122.820 0.054 0.000 1.873 7 A HA -0.157 4.164 4.320 0.000 0.000 0.215 7 A C 1.686 179.231 177.584 -0.066 0.000 1.186 7 A CA 1.688 53.779 52.037 0.090 0.000 0.616 7 A CB -0.320 18.767 19.000 0.145 0.000 0.823 7 A HN 0.271 nan 8.150 nan 0.000 0.442 8 K N 0.325 120.692 120.400 -0.055 0.000 2.305 8 K HA -0.037 4.283 4.320 0.000 0.000 0.199 8 K C 1.801 178.325 176.600 -0.127 0.000 1.047 8 K CA 1.286 57.506 56.287 -0.112 0.000 0.976 8 K CB -0.283 32.198 32.500 -0.031 0.000 0.765 8 K HN 0.495 nan 8.250 nan 0.000 0.474 9 K N 1.921 122.274 120.400 -0.077 0.000 1.991 9 K HA -0.080 4.240 4.320 0.000 0.000 0.212 9 K C 2.209 178.759 176.600 -0.083 0.000 1.049 9 K CA 1.167 57.419 56.287 -0.059 0.000 0.932 9 K CB -0.201 32.283 32.500 -0.026 0.000 0.717 9 K HN 0.093 nan 8.250 nan 0.000 0.441 10 L N 0.805 121.975 121.223 -0.087 0.000 2.141 10 L HA -0.089 4.251 4.340 0.000 0.000 0.209 10 L C 2.605 179.368 176.870 -0.177 0.000 1.094 10 L CA 1.159 55.955 54.840 -0.074 0.000 0.763 10 L CB -0.350 41.720 42.059 0.018 0.000 0.908 10 L HN 0.416 nan 8.230 nan 0.000 0.437 11 E N 0.181 120.133 120.200 -0.414 0.000 2.204 11 E HA -0.203 4.147 4.350 0.000 0.000 0.195 11 E C 1.733 178.177 176.600 -0.258 0.000 0.990 11 E CA 0.796 56.831 56.400 -0.608 0.000 0.821 11 E CB 0.217 29.367 29.700 -0.917 0.000 0.750 11 E HN 0.488 nan 8.360 nan 0.000 0.477 12 N N 0.321 118.920 118.700 -0.168 0.000 2.092 12 N HA -0.117 4.623 4.740 0.000 0.000 0.189 12 N C 1.878 177.345 175.510 -0.072 0.000 1.040 12 N CA 0.823 53.817 53.050 -0.094 0.000 0.845 12 N CB -0.339 38.108 38.487 -0.067 0.000 1.017 12 N HN 0.122 nan 8.380 nan 0.000 0.426 13 L N 0.759 121.944 121.223 -0.064 0.000 2.191 13 L HA -0.088 4.252 4.340 0.000 0.000 0.212 13 L C 2.162 179.001 176.870 -0.053 0.000 1.103 13 L CA 0.608 55.420 54.840 -0.047 0.000 0.769 13 L CB -0.519 41.520 42.059 -0.033 0.000 0.908 13 L HN 0.113 nan 8.230 nan 0.000 0.438 14 L N -0.652 120.536 121.223 -0.058 0.000 2.083 14 L HA -0.196 4.144 4.340 0.000 0.000 0.209 14 L C 2.378 179.197 176.870 -0.085 0.000 1.083 14 L CA 1.796 56.604 54.840 -0.053 0.000 0.752 14 L CB -0.372 41.680 42.059 -0.010 0.000 0.899 14 L HN 0.142 nan 8.230 nan 0.000 0.433 15 K N -1.593 118.763 120.400 -0.075 0.000 2.186 15 K HA -0.013 4.307 4.320 0.000 0.000 0.202 15 K C 1.838 178.392 176.600 -0.077 0.000 1.052 15 K CA 0.581 56.825 56.287 -0.071 0.000 0.965 15 K CB -0.054 32.424 32.500 -0.037 0.000 0.746 15 K HN 0.110 nan 8.250 nan 0.000 0.457 16 L N 0.702 121.888 121.223 -0.062 0.000 2.362 16 L HA -0.111 4.230 4.340 0.000 0.000 0.219 16 L C 1.867 178.700 176.870 -0.062 0.000 1.134 16 L CA 0.986 55.798 54.840 -0.047 0.000 0.807 16 L CB -0.208 41.832 42.059 -0.032 0.000 0.927 16 L HN 0.148 nan 8.230 nan 0.000 0.447 17 L N -1.266 119.895 121.223 -0.104 0.000 2.162 17 L HA -0.088 4.252 4.340 0.000 0.000 0.205 17 L C 2.006 178.703 176.870 -0.288 0.000 1.086 17 L CA 1.401 56.157 54.840 -0.140 0.000 0.778 17 L CB -0.152 41.823 42.059 -0.141 0.000 0.928 17 L HN 0.260 nan 8.230 nan 0.000 0.446 18 Q N -0.156 119.400 119.800 -0.406 0.000 2.280 18 Q HA 0.174 4.514 4.340 0.000 0.000 0.202 18 Q C -0.136 175.719 176.000 -0.242 0.000 0.903 18 Q CA -0.268 55.072 55.803 -0.771 0.000 0.948 18 Q CB 0.194 28.526 28.738 -0.678 0.000 1.058 18 Q HN 0.412 nan 8.270 nan 0.000 0.493 19 L N 2.974 124.155 121.223 -0.071 0.000 2.453 19 L HA 0.070 4.410 4.340 0.000 0.000 0.272 19 L C 0.404 177.364 176.870 0.149 0.000 1.182 19 L CA 0.197 55.066 54.840 0.047 0.000 0.858 19 L CB 0.095 42.173 42.059 0.031 0.000 1.120 19 L HN 0.329 nan 8.230 nan 0.000 0.474 20 N N 1.341 120.135 118.700 0.157 0.000 3.106 20 N HA 0.255 4.995 4.740 0.000 0.000 0.253 20 N C -1.473 174.103 175.510 0.111 0.000 1.506 20 N CA -0.945 52.204 53.050 0.165 0.000 0.876 20 N CB 1.074 39.703 38.487 0.237 0.000 1.452 20 N HN 0.470 nan 8.380 nan 0.000 0.542 38 H N 2.359 121.511 119.070 0.136 0.000 2.740 38 H HA -0.116 4.440 4.556 0.000 0.000 0.327 38 H C 0.104 175.533 175.328 0.169 0.000 1.077 38 H CA 0.872 57.036 56.048 0.193 0.000 1.088 38 H CB -0.524 29.389 29.762 0.251 0.000 1.619 38 H HN 0.413 nan 8.280 nan 0.000 0.386 39 K N 0.449 120.979 120.400 0.216 0.000 2.551 39 K HA 0.062 4.382 4.320 0.000 0.000 0.204 39 K C 1.050 177.780 176.600 0.216 0.000 1.033 39 K CA 0.276 56.665 56.287 0.169 0.000 1.187 39 K CB 0.357 32.921 32.500 0.107 0.000 0.900 39 K HN 0.309 nan 8.250 nan 0.000 0.499 40 F N -2.393 117.584 119.950 0.045 0.000 2.360 40 F HA 0.134 4.661 4.527 0.000 0.000 0.295 40 F C 0.731 176.510 175.800 -0.034 0.000 0.844 40 F CA -0.401 57.551 58.000 -0.080 0.000 1.072 40 F CB 0.010 38.850 39.000 -0.266 0.000 1.005 40 F HN -0.040 nan 8.300 nan 0.000 0.727 41 W N 2.525 123.765 121.300 -0.099 0.000 2.402 41 W HA -0.059 4.601 4.660 0.000 0.000 0.286 41 W C 2.473 178.889 176.519 -0.173 0.000 1.221 41 W CA 1.365 58.568 57.345 -0.236 0.000 1.257 41 W CB -0.094 29.339 29.460 -0.045 0.000 1.120 41 W HN 0.075 nan 8.180 nan 0.000 0.551 42 R N 0.392 120.989 120.500 0.161 0.000 2.235 42 R HA -0.065 4.275 4.340 0.000 0.000 0.213 42 R C 1.744 178.065 176.300 0.034 0.000 1.059 42 R CA 1.772 57.931 56.100 0.099 0.000 0.997 42 R CB -1.175 29.203 30.300 0.130 0.000 0.884 42 R HN 0.089 nan 8.270 nan 0.000 0.462 43 T N -2.778 111.765 114.554 -0.019 0.000 3.088 43 T HA 0.067 4.417 4.350 0.000 0.000 0.259 43 T C 0.572 175.224 174.700 -0.079 0.000 1.122 43 T CA -0.056 62.019 62.100 -0.042 0.000 1.095 43 T CB 0.102 68.951 68.868 -0.030 0.000 0.930 43 T HN 0.114 nan 8.240 nan 0.000 0.508 44 Q N 1.841 121.575 119.800 -0.110 0.000 2.215 44 Q HA 0.410 4.750 4.340 0.000 0.000 0.256 44 Q C -2.837 173.169 176.000 0.010 0.000 0.972 44 Q CA -2.538 53.241 55.803 -0.039 0.000 0.889 44 Q CB 1.508 30.220 28.738 -0.042 0.000 1.281 44 Q HN 0.150 nan 8.270 nan 0.000 0.456 45 P HA 0.117 nan 4.420 nan 0.000 0.266 45 P C -0.881 176.286 177.300 -0.222 0.000 1.586 45 P CA -0.065 62.929 63.100 -0.176 0.000 1.088 45 P CB 0.098 31.632 31.700 -0.277 0.000 1.584 46 V N -0.137 119.716 119.914 -0.103 0.000 3.078 46 V HA 0.538 4.659 4.120 0.000 0.000 0.311 46 V C 0.167 176.198 176.094 -0.105 0.000 1.138 46 V CA -1.421 60.822 62.300 -0.095 0.000 1.007 46 V CB 2.248 34.019 31.823 -0.087 0.000 1.045 46 V HN 0.146 nan 8.190 nan 0.000 0.432 47 K N 0.930 121.264 120.400 -0.111 0.000 2.344 47 K HA 0.112 4.432 4.320 0.000 0.000 0.260 47 K C -0.718 175.763 176.600 -0.198 0.000 0.988 47 K CA 0.163 56.373 56.287 -0.129 0.000 0.909 47 K CB 0.490 32.918 32.500 -0.120 0.000 0.968 47 K HN 0.995 nan 8.250 nan 0.000 0.505 48 D N 0.990 121.285 120.400 -0.175 0.000 2.433 48 D HA 0.168 4.808 4.640 0.000 0.000 0.236 48 D C 0.926 177.120 176.300 -0.178 0.000 1.026 48 D CA -0.495 53.382 54.000 -0.204 0.000 0.884 48 D CB 0.888 41.662 40.800 -0.044 0.000 1.384 48 D HN 0.350 nan 8.370 nan 0.000 0.477 49 F N 0.744 120.685 119.950 -0.015 0.000 2.192 49 F HA -0.215 4.312 4.527 0.000 0.000 0.301 49 F C 2.262 178.057 175.800 -0.008 0.000 1.079 49 F CA 1.118 59.112 58.000 -0.010 0.000 1.303 49 F CB -0.205 38.794 39.000 -0.003 0.000 1.024 49 F HN 0.390 nan 8.300 nan 0.000 0.494 50 D N 0.445 120.948 120.400 0.172 0.000 2.149 50 D HA -0.176 4.464 4.640 0.000 0.000 0.201 50 D C 0.782 177.108 176.300 0.043 0.000 0.972 50 D CA 0.404 54.460 54.000 0.094 0.000 0.835 50 D CB -0.921 39.927 40.800 0.080 0.000 0.966 50 D HN 0.402 nan 8.370 nan 0.000 0.476 51 E N 1.411 121.620 120.200 0.015 0.000 2.341 51 E HA -0.027 4.323 4.350 0.000 0.000 0.256 51 E C -0.420 176.173 176.600 -0.013 0.000 1.125 51 E CA -0.316 56.078 56.400 -0.010 0.000 0.939 51 E CB 0.340 30.020 29.700 -0.034 0.000 0.991 51 E HN -0.150 nan 8.360 nan 0.000 0.458 52 K N 5.040 125.435 120.400 -0.008 0.000 2.183 52 K HA 0.112 4.432 4.320 0.000 0.000 0.272 52 K C -1.015 175.573 176.600 -0.019 0.000 1.113 52 K CA -0.432 55.849 56.287 -0.010 0.000 0.949 52 K CB 0.584 33.081 32.500 -0.005 0.000 1.365 52 K HN 0.310 nan 8.250 nan 0.000 0.420 53 V N 5.396 125.294 119.914 -0.026 0.000 2.572 53 V HA 0.088 4.208 4.120 0.000 0.000 0.291 53 V C 0.350 176.428 176.094 -0.028 0.000 1.039 53 V CA 0.179 62.459 62.300 -0.033 0.000 1.055 53 V CB 1.055 32.854 31.823 -0.040 0.000 0.969 53 V HN 0.643 nan 8.190 nan 0.000 0.482 54 V N 5.096 124.992 119.914 -0.031 0.000 3.477 54 V HA 0.422 4.542 4.120 0.000 0.000 0.297 54 V C 0.473 176.548 176.094 -0.032 0.000 1.433 54 V CA 0.072 62.356 62.300 -0.027 0.000 1.052 54 V CB 0.015 31.824 31.823 -0.023 0.000 0.895 54 V HN 0.902 nan 8.190 nan 0.000 0.438 55 E N 0.985 121.159 120.200 -0.043 0.000 2.334 55 E HA 0.318 4.668 4.350 0.000 0.000 0.280 55 E C -0.538 176.013 176.600 -0.081 0.000 0.899 55 E CA -0.243 56.125 56.400 -0.053 0.000 0.813 55 E CB 1.601 31.269 29.700 -0.054 0.000 1.318 55 E HN 0.477 nan 8.360 nan 0.000 0.399 56 E N 1.323 121.476 120.200 -0.078 0.000 2.816 56 E HA 0.568 4.918 4.350 0.000 0.000 0.260 56 E C 0.430 176.862 176.600 -0.279 0.000 1.414 56 E CA 0.473 56.795 56.400 -0.129 0.000 1.074 56 E CB 0.590 30.282 29.700 -0.014 0.000 1.123 56 E HN 0.736 nan 8.360 nan 0.000 0.664 57 G N -0.390 108.015 108.800 -0.659 0.000 2.434 57 G HA2 -0.107 3.853 3.960 0.000 0.000 0.671 57 G HA3 -0.107 3.853 3.960 0.000 0.000 0.671 57 G C -2.930 171.365 174.900 -1.008 0.000 1.280 57 G CA -1.110 43.448 45.100 -0.902 0.000 0.975 57 G HN 0.335 nan 8.290 nan 0.000 0.510 58 P HA 0.539 nan 4.420 nan 0.000 0.274 58 P C 0.724 177.917 177.300 -0.179 0.000 1.260 58 P CA -0.162 62.810 63.100 -0.213 0.000 0.793 58 P CB 0.475 32.188 31.700 0.020 0.000 1.048 59 I N -2.587 117.916 120.570 -0.112 0.000 3.739 59 I HA 0.195 4.365 4.170 0.000 0.000 0.272 59 I C 0.529 176.587 176.117 -0.097 0.000 1.167 59 I CA 0.244 61.478 61.300 -0.110 0.000 1.386 59 I CB -0.147 37.787 38.000 -0.109 0.000 1.490 59 I HN 0.143 nan 8.210 nan 0.000 0.452 60 D N 4.725 125.067 120.400 -0.097 0.000 2.344 60 D HA 0.064 4.704 4.640 0.000 0.000 0.253 60 D C -0.163 176.048 176.300 -0.148 0.000 1.255 60 D CA -0.039 53.899 54.000 -0.104 0.000 0.894 60 D CB 0.673 41.425 40.800 -0.081 0.000 1.067 60 D HN 0.089 nan 8.370 nan 0.000 0.492 61 K N 3.377 123.686 120.400 -0.152 0.000 2.414 61 K HA 0.233 4.553 4.320 0.000 0.000 0.272 61 K C -2.452 173.967 176.600 -0.301 0.000 0.993 61 K CA -1.230 54.949 56.287 -0.181 0.000 0.964 61 K CB -0.542 31.879 32.500 -0.132 0.000 0.925 61 K HN 0.112 nan 8.250 nan 0.000 0.487 62 P HA 0.028 nan 4.420 nan 0.000 0.264 62 P C -0.754 176.242 177.300 -0.507 0.000 1.179 62 P CA 0.384 63.169 63.100 -0.524 0.000 0.763 62 P CB 0.335 31.852 31.700 -0.305 0.000 0.806 63 K N 0.291 120.233 120.400 -0.764 0.000 2.480 63 K HA 0.566 4.886 4.320 0.000 0.000 0.258 63 K C -0.476 176.057 176.600 -0.112 0.000 0.990 63 K CA -0.781 55.262 56.287 -0.406 0.000 0.857 63 K CB 2.119 34.402 32.500 -0.362 0.000 1.384 63 K HN 0.281 nan 8.250 nan 0.000 0.446 64 T N 0.649 115.234 114.554 0.052 0.000 2.902 64 T HA 0.284 4.635 4.350 0.000 0.000 0.283 64 T C -2.082 172.748 174.700 0.216 0.000 1.009 64 T CA -2.376 59.813 62.100 0.148 0.000 1.051 64 T CB 0.935 69.846 68.868 0.072 0.000 0.999 64 T HN 0.159 nan 8.240 nan 0.000 0.474 65 P HA -0.037 nan 4.420 nan 0.000 0.227 65 P C 0.865 178.217 177.300 0.087 0.000 1.145 65 P CA 0.679 63.862 63.100 0.138 0.000 0.769 65 P CB 0.243 31.993 31.700 0.083 0.000 0.769 66 E N 0.651 120.899 120.200 0.079 0.000 2.112 66 E HA -0.127 4.223 4.350 0.000 0.000 0.190 66 E C 1.130 177.761 176.600 0.051 0.000 0.979 66 E CA 0.947 57.377 56.400 0.050 0.000 0.814 66 E CB -0.473 29.249 29.700 0.038 0.000 0.762 66 E HN 0.230 nan 8.360 nan 0.000 0.460 67 D N 0.132 120.572 120.400 0.068 0.000 2.561 67 D HA 0.000 4.640 4.640 0.000 0.000 0.232 67 D C -0.216 176.136 176.300 0.086 0.000 1.198 67 D CA -0.080 53.956 54.000 0.060 0.000 0.826 67 D CB 0.066 40.890 40.800 0.039 0.000 0.992 67 D HN 0.070 nan 8.370 nan 0.000 0.490 68 I N 2.139 122.764 120.570 0.092 0.000 2.476 68 I HA 0.054 4.224 4.170 0.000 0.000 0.281 68 I C 0.073 176.212 176.117 0.037 0.000 1.040 68 I CA -0.753 60.596 61.300 0.082 0.000 1.094 68 I CB 1.496 39.565 38.000 0.116 0.000 1.219 68 I HN -0.009 nan 8.210 nan 0.000 0.450 69 S N 3.488 119.202 115.700 0.022 0.000 2.481 69 S HA 0.072 4.543 4.470 0.000 0.000 0.282 69 S C 0.417 175.008 174.600 -0.015 0.000 1.243 69 S CA -0.655 57.548 58.200 0.005 0.000 1.078 69 S CB 0.050 63.253 63.200 0.005 0.000 0.916 69 S HN 0.535 nan 8.310 nan 0.000 0.495 70 D N 1.945 122.333 120.400 -0.020 0.000 2.644 70 D HA 0.058 4.698 4.640 0.000 0.000 0.252 70 D C 0.096 176.367 176.300 -0.048 0.000 1.254 70 D CA -0.230 53.747 54.000 -0.039 0.000 0.884 70 D CB -0.549 40.230 40.800 -0.036 0.000 1.034 70 D HN 0.753 nan 8.370 nan 0.000 0.473 71 K N -0.177 120.194 120.400 -0.047 0.000 2.376 71 K HA 0.529 4.849 4.320 0.000 0.000 0.257 71 K C -3.020 173.532 176.600 -0.079 0.000 0.939 71 K CA -2.171 54.087 56.287 -0.048 0.000 0.809 71 K CB 1.587 34.076 32.500 -0.018 0.000 1.121 71 K HN -0.198 nan 8.250 nan 0.000 0.425 72 P HA -0.006 nan 4.420 nan 0.000 0.267 72 P C -0.483 176.753 177.300 -0.106 0.000 1.200 72 P CA -0.376 62.575 63.100 -0.248 0.000 0.772 72 P CB 0.372 31.870 31.700 -0.337 0.000 0.855 73 L N 4.964 126.109 121.223 -0.131 0.000 2.483 73 L HA 0.173 4.514 4.340 0.000 0.000 0.275 73 L C -1.761 175.263 176.870 0.256 0.000 1.220 73 L CA -0.801 54.074 54.840 0.059 0.000 0.833 73 L CB -0.799 41.293 42.059 0.055 0.000 1.102 73 L HN 0.376 nan 8.230 nan 0.000 0.490 74 P HA 0.275 nan 4.420 nan 0.000 0.272 74 P C -0.867 176.552 177.300 0.199 0.000 1.223 74 P CA -0.270 62.940 63.100 0.183 0.000 0.784 74 P CB 0.624 32.386 31.700 0.104 0.000 0.923 75 L N 0.792 122.098 121.223 0.140 0.000 2.271 75 L HA 0.457 4.798 4.340 0.000 0.000 0.265 75 L C -0.084 176.828 176.870 0.069 0.000 1.013 75 L CA -1.281 53.602 54.840 0.072 0.000 0.820 75 L CB 1.047 43.094 42.059 -0.020 0.000 1.352 75 L HN 0.144 nan 8.230 nan 0.000 0.443 76 L N 1.000 122.287 121.223 0.106 0.000 2.313 76 L HA 0.184 4.524 4.340 0.000 0.000 0.282 76 L C 0.441 177.281 176.870 -0.049 0.000 1.092 76 L CA -0.292 54.583 54.840 0.060 0.000 0.831 76 L CB 1.026 43.149 42.059 0.106 0.000 1.159 76 L HN 0.643 nan 8.230 nan 0.000 0.442 77 S N 2.133 117.779 115.700 -0.090 0.000 2.810 77 S HA 0.214 4.685 4.470 0.000 0.000 0.329 77 S C 0.994 175.404 174.600 -0.318 0.000 1.231 77 S CA 0.149 58.261 58.200 -0.147 0.000 1.042 77 S CB 0.398 63.536 63.200 -0.103 0.000 0.756 77 S HN 1.154 nan 8.310 nan 0.000 0.504 78 S N 1.436 116.940 115.700 -0.328 0.000 1.610 78 S HA -0.014 4.456 4.470 0.000 0.000 0.247 78 S C 0.130 174.432 174.600 -0.497 0.000 1.150 78 S CA 0.100 58.015 58.200 -0.475 0.000 1.110 78 S CB -2.196 nan 63.200 nan 0.000 1.358 78 S HN 0.726 nan 8.310 nan 0.000 0.560 79 F N 1.817 121.697 119.950 -0.117 0.000 2.557 79 F HA 0.715 5.242 4.527 0.000 0.000 0.336 79 F C 0.411 176.101 175.800 -0.185 0.000 1.058 79 F CA -0.237 57.658 58.000 -0.174 0.000 0.988 79 F CB 1.507 40.355 39.000 -0.252 0.000 1.275 79 F HN 0.407 nan 8.300 nan 0.000 0.488 80 E N -0.013 120.186 120.200 -0.002 0.000 2.375 80 E HA 0.276 4.626 4.350 0.000 0.000 0.280 80 E C -2.257 174.258 176.600 -0.143 0.000 0.972 80 E CA -1.058 55.301 56.400 -0.068 0.000 0.782 80 E CB 1.205 30.924 29.700 0.033 0.000 1.229 80 E HN 0.483 nan 8.360 nan 0.000 0.439 81 W N 1.560 122.873 121.300 0.021 0.000 2.215 81 W HA 0.552 5.212 4.660 0.000 0.000 0.342 81 W C 0.323 176.845 176.519 0.005 0.000 1.237 81 W CA -0.044 57.298 57.345 -0.004 0.000 1.283 81 W CB 0.991 30.439 29.460 -0.020 0.000 1.131 81 W HN 0.808 nan 8.180 nan 0.000 0.606 82 C N -1.360 118.089 119.300 0.248 0.000 3.311 82 C HA 0.756 5.216 4.460 0.000 0.000 0.325 82 C C -0.159 174.912 174.990 0.134 0.000 1.352 82 C CA -1.162 57.948 59.018 0.152 0.000 1.308 82 C CB 0.937 28.741 27.740 0.105 0.000 1.619 82 C HN 0.590 nan 8.230 nan 0.000 0.469 83 S N 0.871 116.635 115.700 0.106 0.000 2.601 83 S HA 0.626 5.096 4.470 0.000 0.000 0.271 83 S C -0.183 174.504 174.600 0.144 0.000 1.305 83 S CA -0.341 57.928 58.200 0.114 0.000 1.022 83 S CB 0.459 63.711 63.200 0.087 0.000 0.940 83 S HN 0.632 nan 8.310 nan 0.000 0.525 84 I N 2.870 123.564 120.570 0.206 0.000 2.460 84 I HA 0.178 4.348 4.170 0.000 0.000 0.277 84 I C -0.099 176.155 176.117 0.228 0.000 1.057 84 I CA -0.685 60.739 61.300 0.206 0.000 1.179 84 I CB 0.525 38.687 38.000 0.269 0.000 1.329 84 I HN 0.571 nan 8.210 nan 0.000 0.478 85 D N 5.329 125.838 120.400 0.181 0.000 2.349 85 D HA 0.048 4.688 4.640 0.000 0.000 0.266 85 D C 1.221 177.608 176.300 0.144 0.000 1.293 85 D CA 0.071 54.200 54.000 0.215 0.000 0.926 85 D CB 1.280 42.175 40.800 0.158 0.000 1.090 85 D HN 0.290 nan 8.370 nan 0.000 0.502 86 V N 3.586 123.581 119.914 0.134 0.000 2.594 86 V HA -0.174 3.946 4.120 0.000 0.000 0.253 86 V C 1.303 177.387 176.094 -0.018 0.000 1.069 86 V CA 1.494 63.766 62.300 -0.047 0.000 1.082 86 V CB -0.382 31.282 31.823 -0.264 0.000 0.680 86 V HN 0.630 nan 8.190 nan 0.000 0.469 87 D N 0.619 121.044 120.400 0.042 0.000 2.352 87 D HA 0.058 4.698 4.640 0.000 0.000 0.236 87 D C 0.433 176.769 176.300 0.060 0.000 1.148 87 D CA 0.180 54.210 54.000 0.049 0.000 0.844 87 D CB -0.224 40.629 40.800 0.087 0.000 0.933 87 D HN 0.535 nan 8.370 nan 0.000 0.507 88 N N 1.161 119.893 118.700 0.053 0.000 2.446 88 N HA 0.036 4.776 4.740 0.000 0.000 0.265 88 N C 1.099 176.630 175.510 0.036 0.000 0.975 88 N CA -0.573 52.504 53.050 0.045 0.000 0.928 88 N CB 0.936 39.450 38.487 0.044 0.000 1.160 88 N HN -0.318 nan 8.380 nan 0.000 0.495 89 K N 1.651 122.076 120.400 0.041 0.000 2.520 89 K HA -0.086 4.234 4.320 0.000 0.000 0.197 89 K C 0.811 177.425 176.600 0.022 0.000 1.043 89 K CA 0.946 57.262 56.287 0.049 0.000 0.944 89 K CB 0.222 32.753 32.500 0.051 0.000 0.770 89 K HN 0.547 nan 8.250 nan 0.000 0.480 90 K N 0.181 120.581 120.400 -0.001 0.000 2.273 90 K HA 0.076 4.396 4.320 0.000 0.000 0.206 90 K C 1.974 178.530 176.600 -0.072 0.000 1.072 90 K CA 0.430 56.697 56.287 -0.033 0.000 0.953 90 K CB 0.077 32.568 32.500 -0.015 0.000 1.043 90 K HN 0.080 nan 8.250 nan 0.000 0.477 91 Q N 0.694 120.471 119.800 -0.039 0.000 2.135 91 Q HA -0.140 4.201 4.340 0.000 0.000 0.204 91 Q C 1.967 177.906 176.000 -0.102 0.000 0.981 91 Q CA 1.262 57.040 55.803 -0.041 0.000 0.856 91 Q CB 0.019 28.765 28.738 0.013 0.000 0.902 91 Q HN 0.032 nan 8.270 nan 0.000 0.425 92 L N 0.423 121.581 121.223 -0.109 0.000 2.162 92 L HA -0.079 4.261 4.340 0.000 0.000 0.205 92 L C 2.142 178.750 176.870 -0.437 0.000 1.086 92 L CA 1.458 56.201 54.840 -0.161 0.000 0.778 92 L CB -0.249 41.812 42.059 0.003 0.000 0.928 92 L HN 0.159 nan 8.230 nan 0.000 0.446 93 E N -0.269 119.646 120.200 -0.475 0.000 2.058 93 E HA -0.301 4.049 4.350 0.000 0.000 0.194 93 E C 1.556 177.599 176.600 -0.927 0.000 0.997 93 E CA 1.984 57.799 56.400 -0.976 0.000 0.801 93 E CB -0.053 29.453 29.700 -0.322 0.000 0.746 93 E HN 0.540 nan 8.360 nan 0.000 0.450 94 D N -0.293 119.837 120.400 -0.451 0.000 2.149 94 D HA -0.160 4.480 4.640 0.000 0.000 0.198 94 D C 1.927 178.029 176.300 -0.329 0.000 0.990 94 D CA 1.255 55.076 54.000 -0.298 0.000 0.839 94 D CB 0.051 40.755 40.800 -0.161 0.000 0.948 94 D HN 0.068 nan 8.370 nan 0.000 0.460 95 V N 0.875 120.536 119.914 -0.422 0.000 2.216 95 V HA -0.239 3.881 4.120 0.000 0.000 0.243 95 V C 2.151 178.030 176.094 -0.359 0.000 1.044 95 V CA 1.915 63.924 62.300 -0.485 0.000 0.995 95 V CB -0.871 30.517 31.823 -0.725 0.000 0.633 95 V HN 0.272 nan 8.190 nan 0.000 0.446 96 F N 0.136 120.029 119.950 -0.094 0.000 2.269 96 F HA -0.053 4.475 4.527 0.000 0.000 0.301 96 F C 2.100 177.949 175.800 0.082 0.000 1.082 96 F CA 0.779 58.829 58.000 0.083 0.000 1.360 96 F CB -1.819 37.329 39.000 0.247 0.000 1.041 96 F HN -0.036 nan 8.300 nan 0.000 0.512 97 V N 1.355 121.289 119.914 0.034 0.000 2.295 97 V HA -0.282 3.838 4.120 0.000 0.000 0.246 97 V C 2.598 178.758 176.094 0.109 0.000 1.049 97 V CA 1.986 64.352 62.300 0.110 0.000 1.024 97 V CB -0.740 31.063 31.823 -0.033 0.000 0.648 97 V HN 0.537 nan 8.190 nan 0.000 0.447 98 L N -0.804 120.438 121.223 0.033 0.000 2.083 98 L HA -0.136 4.204 4.340 0.000 0.000 0.209 98 L C 2.156 179.108 176.870 0.137 0.000 1.083 98 L CA 1.946 56.834 54.840 0.080 0.000 0.752 98 L CB -0.425 41.645 42.059 0.018 0.000 0.899 98 L HN 0.118 nan 8.230 nan 0.000 0.433 99 L N -0.345 120.951 121.223 0.122 0.000 2.049 99 L HA -0.100 4.240 4.340 0.000 0.000 0.203 99 L C 2.396 179.466 176.870 0.333 0.000 1.074 99 L CA 1.369 56.326 54.840 0.196 0.000 0.749 99 L CB -1.685 40.364 42.059 -0.018 0.000 0.907 99 L HN 0.350 nan 8.230 nan 0.000 0.439 100 N N 0.657 119.572 118.700 0.358 0.000 2.094 100 N HA -0.226 4.515 4.740 0.000 0.000 0.191 100 N C 1.678 177.344 175.510 0.261 0.000 1.023 100 N CA 1.361 54.618 53.050 0.345 0.000 0.857 100 N CB -0.174 38.493 38.487 0.300 0.000 1.013 100 N HN 0.434 nan 8.380 nan 0.000 0.426 101 E N -0.501 119.823 120.200 0.207 0.000 2.435 101 E HA 0.114 4.464 4.350 0.000 0.000 0.195 101 E C 0.591 177.259 176.600 0.113 0.000 1.029 101 E CA 0.321 56.805 56.400 0.140 0.000 0.865 101 E CB 0.159 29.936 29.700 0.129 0.000 0.833 101 E HN 0.418 nan 8.360 nan 0.000 0.510 102 N N -0.972 117.829 118.700 0.168 0.000 2.145 102 N HA -0.004 4.736 4.740 0.000 0.000 0.219 102 N C 0.483 176.094 175.510 0.168 0.000 1.266 102 N CA 0.027 53.149 53.050 0.120 0.000 0.902 102 N CB 0.469 39.016 38.487 0.101 0.000 1.078 102 N HN 0.085 nan 8.380 nan 0.000 0.513 103 Y N 1.562 121.937 120.300 0.125 0.000 2.561 103 Y HA 0.159 4.709 4.550 0.000 0.000 0.291 103 Y C 0.536 176.547 175.900 0.184 0.000 1.141 103 Y CA 0.461 58.628 58.100 0.112 0.000 1.303 103 Y CB 0.535 39.007 38.460 0.021 0.000 1.015 103 Y HN -0.235 nan 8.280 nan 0.000 0.547 104 V N 0.257 120.313 119.914 0.237 0.000 2.487 104 V HA 0.238 4.358 4.120 0.000 0.000 0.298 104 V C 0.223 176.298 176.094 -0.033 0.000 1.028 104 V CA -0.464 61.896 62.300 0.100 0.000 0.860 104 V CB 1.889 33.688 31.823 -0.040 0.000 0.991 104 V HN 0.152 nan 8.190 nan 0.000 0.427 105 E N 2.912 123.090 120.200 -0.036 0.000 2.152 105 E HA -0.021 4.330 4.350 0.000 0.000 0.192 105 E C 0.410 176.969 176.600 -0.068 0.000 0.983 105 E CA 0.804 57.177 56.400 -0.044 0.000 0.818 105 E CB 0.016 29.703 29.700 -0.021 0.000 0.758 105 E HN 0.802 nan 8.360 nan 0.000 0.467 106 D N 0.061 120.400 120.400 -0.101 0.000 2.343 106 D HA 0.030 4.670 4.640 0.000 0.000 0.255 106 D C 0.858 177.082 176.300 -0.126 0.000 1.187 106 D CA -0.043 53.893 54.000 -0.107 0.000 0.875 106 D CB 0.598 41.325 40.800 -0.122 0.000 1.136 106 D HN -0.192 nan 8.370 nan 0.000 0.469 107 R N 2.267 122.714 120.500 -0.089 0.000 2.139 107 R HA -0.116 4.224 4.340 0.000 0.000 0.243 107 R C -0.122 176.124 176.300 -0.090 0.000 1.145 107 R CA 1.163 57.215 56.100 -0.080 0.000 0.976 107 R CB -0.434 29.832 30.300 -0.057 0.000 0.866 107 R HN 0.616 nan 8.270 nan 0.000 0.449 108 D N -2.448 117.895 120.400 -0.096 0.000 2.586 108 D HA 0.250 4.890 4.640 0.000 0.000 0.254 108 D C -0.092 176.144 176.300 -0.106 0.000 1.248 108 D CA -0.169 53.775 54.000 -0.093 0.000 0.843 108 D CB 0.678 41.445 40.800 -0.055 0.000 1.332 108 D HN -0.061 nan 8.370 nan 0.000 0.523 109 A N 0.566 123.270 122.820 -0.194 0.000 2.178 109 A HA 0.574 4.895 4.320 0.000 0.000 0.211 109 A C 1.930 179.484 177.584 -0.049 0.000 1.157 109 A CA 0.604 52.529 52.037 -0.188 0.000 0.780 109 A CB -0.273 18.459 19.000 -0.446 0.000 0.828 109 A HN 1.206 nan 8.150 nan 0.000 0.476 110 G N -1.743 107.018 108.800 -0.064 0.000 2.179 110 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 110 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 110 G C 0.044 175.037 174.900 0.154 0.000 0.990 110 G CA 0.200 45.342 45.100 0.070 0.000 0.646 110 G HN 1.487 nan 8.290 nan 0.000 0.517 111 F N -0.347 119.562 119.950 -0.068 0.000 2.596 111 F HA 0.886 5.413 4.527 0.000 0.000 0.311 111 F C -0.502 175.156 175.800 -0.236 0.000 1.116 111 F CA -1.839 56.066 58.000 -0.158 0.000 0.957 111 F CB 1.222 40.113 39.000 -0.182 0.000 1.250 111 F HN 0.006 nan 8.300 nan 0.000 0.444 112 R N 2.728 123.176 120.500 -0.086 0.000 2.589 112 R HA 0.417 4.758 4.340 0.000 0.000 0.293 112 R C -1.342 174.978 176.300 0.034 0.000 0.963 112 R CA -0.934 55.130 56.100 -0.061 0.000 0.905 112 R CB 2.063 32.378 30.300 0.025 0.000 1.144 112 R HN 0.785 nan 8.270 nan 0.000 0.459 113 F N 1.432 121.415 119.950 0.055 0.000 2.563 113 F HA 0.009 4.536 4.527 0.000 0.000 0.363 113 F C 1.330 177.146 175.800 0.026 0.000 1.123 113 F CA 0.907 59.003 58.000 0.161 0.000 1.307 113 F CB 0.479 39.574 39.000 0.159 0.000 1.115 113 F HN 0.359 nan 8.300 nan 0.000 0.592 114 N N 4.277 123.029 118.700 0.087 0.000 2.804 114 N HA 0.172 4.912 4.740 0.000 0.000 0.251 114 N C -1.500 173.824 175.510 -0.310 0.000 1.250 114 N CA -0.468 52.543 53.050 -0.064 0.000 0.820 114 N CB 0.342 38.803 38.487 -0.043 0.000 1.156 114 N HN 0.453 nan 8.380 nan 0.000 0.512 115 Y N 1.083 121.248 120.300 -0.225 0.000 2.359 115 Y HA 0.141 4.692 4.550 0.000 0.000 0.330 115 Y C 1.352 176.921 175.900 -0.552 0.000 1.143 115 Y CA -0.125 57.662 58.100 -0.522 0.000 1.318 115 Y CB 1.086 39.199 38.460 -0.579 0.000 1.234 115 Y HN 0.251 nan 8.280 nan 0.000 0.522 116 T N -1.390 112.956 114.554 -0.346 0.000 2.942 116 T HA 0.298 4.648 4.350 0.000 0.000 0.289 116 T C 0.768 175.341 174.700 -0.212 0.000 1.044 116 T CA -1.131 60.698 62.100 -0.452 0.000 1.023 116 T CB 1.714 70.453 68.868 -0.215 0.000 1.123 116 T HN 0.710 nan 8.240 nan 0.000 0.512 117 K N 0.766 121.062 120.400 -0.174 0.000 2.113 117 K HA -0.234 4.086 4.320 0.000 0.000 0.208 117 K C 1.534 178.220 176.600 0.143 0.000 1.047 117 K CA 1.841 58.230 56.287 0.170 0.000 0.928 117 K CB -0.398 32.225 32.500 0.206 0.000 0.716 117 K HN 0.601 nan 8.250 nan 0.000 0.446 118 E N 0.603 120.850 120.200 0.078 0.000 2.077 118 E HA -0.147 4.204 4.350 0.000 0.000 0.193 118 E C 1.703 178.388 176.600 0.141 0.000 0.989 118 E CA 1.400 57.852 56.400 0.087 0.000 0.800 118 E CB -0.325 29.403 29.700 0.046 0.000 0.746 118 E HN 0.409 nan 8.360 nan 0.000 0.452 119 F N -0.192 119.754 119.950 -0.007 0.000 2.075 119 F HA -0.135 4.392 4.527 0.000 0.000 0.297 119 F C 1.718 177.573 175.800 0.091 0.000 1.113 119 F CA 1.460 59.470 58.000 0.015 0.000 1.218 119 F CB -0.218 38.689 39.000 -0.155 0.000 0.984 119 F HN -0.008 nan 8.300 nan 0.000 0.472 120 F N -0.042 120.040 119.950 0.221 0.000 2.502 120 F HA -0.112 4.415 4.527 0.000 0.000 0.298 120 F C 1.920 177.693 175.800 -0.045 0.000 1.111 120 F CA 0.419 58.426 58.000 0.012 0.000 1.445 120 F CB -0.432 38.569 39.000 0.002 0.000 1.081 120 F HN 0.028 nan 8.300 nan 0.000 0.558 121 N N -0.900 117.910 118.700 0.183 0.000 2.459 121 N HA -0.181 4.559 4.740 0.000 0.000 0.181 121 N C 1.247 176.845 175.510 0.147 0.000 1.046 121 N CA 0.823 53.929 53.050 0.094 0.000 0.904 121 N CB -0.161 38.383 38.487 0.094 0.000 0.964 121 N HN 0.467 nan 8.380 nan 0.000 0.444 122 W N -0.275 120.990 121.300 -0.058 0.000 2.792 122 W HA 0.446 5.106 4.660 0.000 0.000 0.262 122 W C 1.850 178.326 176.519 -0.071 0.000 1.212 122 W CA 0.523 57.821 57.345 -0.079 0.000 1.433 122 W CB -0.351 28.977 29.460 -0.220 0.000 1.004 122 W HN -0.033 nan 8.180 nan 0.000 0.608 123 A N 0.619 123.291 122.820 -0.248 0.000 1.929 123 A HA 0.002 4.322 4.320 0.000 0.000 0.216 123 A C 1.872 179.456 177.584 -0.001 0.000 1.176 123 A CA 1.676 53.518 52.037 -0.326 0.000 0.628 123 A CB -0.662 18.247 19.000 -0.152 0.000 0.816 123 A HN 0.345 nan 8.150 nan 0.000 0.444 124 L N -1.443 119.822 121.223 0.070 0.000 2.408 124 L HA 0.107 4.447 4.340 0.000 0.000 0.215 124 L C 0.683 177.568 176.870 0.024 0.000 1.081 124 L CA 0.253 55.161 54.840 0.112 0.000 0.840 124 L CB -0.124 41.863 42.059 -0.119 0.000 1.002 124 L HN 0.048 nan 8.230 nan 0.000 0.468 125 K N 1.547 121.842 120.400 -0.175 0.000 3.192 125 K HA 0.171 4.491 4.320 0.000 0.000 0.269 125 K C 0.294 176.698 176.600 -0.326 0.000 1.270 125 K CA 0.009 55.992 56.287 -0.507 0.000 1.249 125 K CB 0.306 32.459 32.500 -0.578 0.000 1.528 125 K HN 0.005 nan 8.250 nan 0.000 0.360 126 S N 1.754 117.439 115.700 -0.024 0.000 2.603 126 S HA 0.251 4.721 4.470 0.000 0.000 0.268 126 S C -2.426 172.262 174.600 0.146 0.000 1.317 126 S CA -1.199 57.044 58.200 0.072 0.000 1.012 126 S CB 0.525 63.817 63.200 0.154 0.000 0.926 126 S HN 0.073 nan 8.310 nan 0.000 0.539 127 P HA 0.208 nan 4.420 nan 0.000 0.262 127 P C 0.493 177.907 177.300 0.189 0.000 1.199 127 P CA 1.038 64.239 63.100 0.169 0.000 0.763 127 P CB 0.168 31.955 31.700 0.144 0.000 0.790 128 G N 2.428 111.325 108.800 0.161 0.000 2.144 128 G HA2 -0.144 3.816 3.960 0.000 0.000 0.218 128 G HA3 -0.144 3.816 3.960 0.000 0.000 0.218 128 G C -0.059 174.856 174.900 0.025 0.000 0.988 128 G CA -0.464 44.661 45.100 0.043 0.000 0.659 128 G HN 0.614 nan 8.290 nan 0.000 0.522 129 W N 0.500 121.795 121.300 -0.008 0.000 2.158 129 W HA 0.778 5.438 4.660 0.000 0.000 0.339 129 W C -0.205 176.245 176.519 -0.115 0.000 1.294 129 W CA -0.280 57.076 57.345 0.018 0.000 1.231 129 W CB 0.577 30.119 29.460 0.136 0.000 1.143 129 W HN 0.183 nan 8.180 nan 0.000 0.571 130 K N 2.150 122.428 120.400 -0.203 0.000 2.501 130 K HA 0.246 4.567 4.320 0.000 0.000 0.252 130 K C 0.699 177.149 176.600 -0.251 0.000 0.934 130 K CA -0.661 55.340 56.287 -0.477 0.000 0.797 130 K CB 1.954 33.980 32.500 -0.789 0.000 1.270 130 K HN 0.426 nan 8.250 nan 0.000 0.431 131 K N 0.795 121.124 120.400 -0.120 0.000 2.063 131 K HA -0.105 4.215 4.320 0.000 0.000 0.208 131 K C 0.095 176.701 176.600 0.011 0.000 1.048 131 K CA 1.747 58.093 56.287 0.098 0.000 0.928 131 K CB 0.063 32.606 32.500 0.073 0.000 0.713 131 K HN 0.527 nan 8.250 nan 0.000 0.442 132 D N -0.975 119.361 120.400 -0.106 0.000 2.358 132 D HA -0.102 4.538 4.640 0.000 0.000 0.241 132 D C 0.483 176.848 176.300 0.110 0.000 1.094 132 D CA 0.583 54.547 54.000 -0.060 0.000 0.907 132 D CB -0.021 40.694 40.800 -0.141 0.000 0.893 132 D HN 0.320 nan 8.370 nan 0.000 0.528 133 W N -0.242 120.903 121.300 -0.258 0.000 2.725 133 W HA 0.108 4.769 4.660 0.000 0.000 0.336 133 W C 0.227 176.543 176.519 -0.339 0.000 1.012 133 W CA -0.294 56.865 57.345 -0.310 0.000 1.566 133 W CB 0.030 29.295 29.460 -0.325 0.000 1.068 133 W HN -0.007 nan 8.180 nan 0.000 0.546 134 H N 1.486 120.640 119.070 0.140 0.000 2.702 134 H HA 0.351 4.907 4.556 0.000 0.000 0.252 134 H C 0.037 175.283 175.328 -0.137 0.000 1.493 134 H CA -0.244 55.798 56.048 -0.011 0.000 1.273 134 H CB -0.439 29.425 29.762 0.170 0.000 1.537 134 H HN -0.079 nan 8.280 nan 0.000 0.547 135 I N 0.483 120.915 120.570 -0.230 0.000 2.428 135 I HA 0.550 4.720 4.170 0.000 0.000 0.296 135 I C 0.884 176.870 176.117 -0.220 0.000 0.985 135 I CA -0.760 60.470 61.300 -0.117 0.000 1.260 135 I CB 1.879 39.870 38.000 -0.016 0.000 1.389 135 I HN 0.355 nan 8.210 nan 0.000 0.484 136 G N 4.374 113.203 108.800 0.048 0.000 2.740 136 G HA2 0.572 4.532 3.960 0.000 0.000 0.296 136 G HA3 0.572 4.532 3.960 0.000 0.000 0.296 136 G C -1.202 173.726 174.900 0.046 0.000 1.439 136 G CA -0.480 44.682 45.100 0.104 0.000 1.066 136 G HN 0.381 nan 8.290 nan 0.000 0.527 137 V N 2.207 122.067 119.914 -0.090 0.000 2.509 137 V HA 0.590 4.710 4.120 0.000 0.000 0.284 137 V C 0.331 176.324 176.094 -0.169 0.000 1.047 137 V CA -0.510 61.629 62.300 -0.269 0.000 0.952 137 V CB 1.174 32.645 31.823 -0.586 0.000 0.988 137 V HN 0.730 nan 8.190 nan 0.000 0.469 138 R N 2.429 122.875 120.500 -0.091 0.000 2.744 138 R HA 0.595 4.935 4.340 0.000 0.000 0.279 138 R C -1.396 174.981 176.300 0.127 0.000 0.977 138 R CA -0.981 55.119 56.100 -0.000 0.000 0.906 138 R CB 2.383 32.687 30.300 0.007 0.000 1.197 138 R HN 0.482 nan 8.270 nan 0.000 0.463 139 V N 3.806 123.807 119.914 0.144 0.000 2.485 139 V HA -0.054 4.066 4.120 0.000 0.000 0.287 139 V C 1.525 177.636 176.094 0.027 0.000 1.022 139 V CA 0.476 62.852 62.300 0.127 0.000 1.067 139 V CB 0.659 32.520 31.823 0.062 0.000 0.967 139 V HN 0.735 nan 8.190 nan 0.000 0.479 140 K N 3.236 123.629 120.400 -0.011 0.000 2.034 140 K HA -0.233 4.087 4.320 0.000 0.000 0.214 140 K C 1.881 178.468 176.600 -0.022 0.000 1.051 140 K CA 2.073 58.348 56.287 -0.020 0.000 0.931 140 K CB 0.045 32.517 32.500 -0.046 0.000 0.715 140 K HN 0.739 nan 8.250 nan 0.000 0.446 141 E N -0.328 119.850 120.200 -0.037 0.000 2.427 141 E HA -0.090 4.260 4.350 0.000 0.000 0.196 141 E C 0.952 177.539 176.600 -0.022 0.000 1.028 141 E CA 1.240 57.621 56.400 -0.031 0.000 0.864 141 E CB 0.344 30.020 29.700 -0.041 0.000 0.813 141 E HN 0.449 nan 8.360 nan 0.000 0.514 142 T N -4.092 110.451 114.554 -0.019 0.000 2.993 142 T HA 0.054 4.404 4.350 0.000 0.000 0.260 142 T C 0.541 175.234 174.700 -0.012 0.000 0.939 142 T CA -0.331 61.760 62.100 -0.016 0.000 0.886 142 T CB 0.664 69.520 68.868 -0.019 0.000 1.209 142 T HN -0.072 nan 8.240 nan 0.000 0.518 143 Q N 0.133 119.929 119.800 -0.007 0.000 2.465 143 Q HA -0.134 4.206 4.340 0.000 0.000 0.248 143 Q C -0.177 175.814 176.000 -0.014 0.000 0.819 143 Q CA 0.811 56.612 55.803 -0.004 0.000 1.219 143 Q CB -1.854 26.882 28.738 -0.003 0.000 1.472 143 Q HN 0.689 nan 8.270 nan 0.000 0.630 144 K N 1.090 121.477 120.400 -0.022 0.000 2.312 144 K HA 0.298 4.618 4.320 0.000 0.000 0.287 144 K C -0.030 176.534 176.600 -0.060 0.000 1.062 144 K CA -0.480 55.778 56.287 -0.047 0.000 0.934 144 K CB 0.414 32.876 32.500 -0.064 0.000 1.027 144 K HN 0.049 nan 8.250 nan 0.000 0.478 145 L N 6.257 127.440 121.223 -0.067 0.000 2.360 145 L HA 0.031 4.371 4.340 0.000 0.000 0.276 145 L C 0.486 177.296 176.870 -0.101 0.000 1.121 145 L CA 0.481 55.285 54.840 -0.060 0.000 0.845 145 L CB 1.225 43.262 42.059 -0.036 0.000 1.143 145 L HN 0.566 nan 8.230 nan 0.000 0.452 146 V N 2.043 121.890 119.914 -0.112 0.000 3.502 146 V HA 0.790 4.910 4.120 0.000 0.000 0.288 146 V C 0.384 176.435 176.094 -0.071 0.000 1.461 146 V CA 0.487 62.705 62.300 -0.137 0.000 1.029 146 V CB -0.295 31.408 31.823 -0.201 0.000 0.843 146 V HN 0.871 nan 8.190 nan 0.000 0.438 147 A N -0.179 122.606 122.820 -0.059 0.000 2.593 147 A HA 0.905 5.225 4.320 0.000 0.000 0.290 147 A C -1.741 175.938 177.584 0.159 0.000 1.126 147 A CA -0.633 51.399 52.037 -0.008 0.000 0.695 147 A CB 2.449 21.351 19.000 -0.164 0.000 1.290 147 A HN 0.714 nan 8.150 nan 0.000 0.414 148 F N -0.430 119.513 119.950 -0.011 0.000 2.654 148 F HA 0.684 5.211 4.527 0.000 0.000 0.314 148 F C -1.600 174.237 175.800 0.062 0.000 1.116 148 F CA -0.370 57.647 58.000 0.028 0.000 1.017 148 F CB 1.515 40.522 39.000 0.013 0.000 1.285 148 F HN 0.677 nan 8.300 nan 0.000 0.448 149 I N 4.158 124.453 120.570 -0.459 0.000 2.649 149 I HA 0.502 4.672 4.170 0.000 0.000 0.289 149 I C -1.624 174.239 176.117 -0.423 0.000 1.222 149 I CA 0.004 61.157 61.300 -0.245 0.000 1.046 149 I CB 1.798 39.726 38.000 -0.121 0.000 1.272 149 I HN 0.529 nan 8.210 nan 0.000 0.425 150 S N 5.271 120.907 115.700 -0.106 0.000 2.532 150 S HA 0.954 5.424 4.470 0.000 0.000 0.301 150 S C -0.945 173.660 174.600 0.008 0.000 1.083 150 S CA -0.201 58.023 58.200 0.040 0.000 1.025 150 S CB 1.716 65.196 63.200 0.466 0.000 1.056 150 S HN 0.812 nan 8.310 nan 0.000 0.494 151 A N 3.467 126.269 122.820 -0.030 0.000 2.427 151 A HA 0.744 5.064 4.320 0.000 0.000 0.298 151 A C -0.841 176.747 177.584 0.007 0.000 1.036 151 A CA -0.785 51.155 52.037 -0.163 0.000 0.701 151 A CB 0.706 19.378 19.000 -0.546 0.000 1.250 151 A HN 1.052 nan 8.150 nan 0.000 0.412 152 I N 0.301 120.907 120.570 0.061 0.000 2.545 152 I HA 0.721 4.891 4.170 0.000 0.000 0.292 152 I C -2.757 173.462 176.117 0.170 0.000 1.040 152 I CA -2.767 58.665 61.300 0.220 0.000 1.068 152 I CB 2.630 40.768 38.000 0.230 0.000 1.251 152 I HN 0.307 nan 8.210 nan 0.000 0.424 153 P HA 0.231 nan 4.420 nan 0.000 0.276 153 P C -0.674 176.711 177.300 0.141 0.000 1.230 153 P CA -0.019 63.237 63.100 0.260 0.000 0.776 153 P CB 1.472 33.389 31.700 0.361 0.000 0.888 154 V N -0.423 119.543 119.914 0.086 0.000 3.188 154 V HA 0.802 4.922 4.120 0.000 0.000 0.305 154 V C -0.482 175.626 176.094 0.023 0.000 1.232 154 V CA -0.989 61.329 62.300 0.031 0.000 1.043 154 V CB 1.729 33.548 31.823 -0.008 0.000 1.068 154 V HN 0.633 nan 8.190 nan 0.000 0.439 155 T N 0.751 115.295 114.554 -0.018 0.000 2.934 155 T HA 0.722 5.072 4.350 0.000 0.000 0.328 155 T C -0.362 174.299 174.700 -0.064 0.000 1.068 155 T CA -0.526 61.566 62.100 -0.014 0.000 1.018 155 T CB 0.349 69.225 68.868 0.014 0.000 1.009 155 T HN 0.784 nan 8.240 nan 0.000 0.471 156 L N 2.223 123.403 121.223 -0.071 0.000 2.479 156 L HA 0.839 5.179 4.340 0.000 0.000 0.249 156 L C 0.942 177.750 176.870 -0.103 0.000 1.178 156 L CA -1.067 53.718 54.840 -0.092 0.000 0.811 156 L CB 0.442 42.445 42.059 -0.094 0.000 1.187 156 L HN 0.841 nan 8.230 nan 0.000 0.480 157 G N -0.389 108.354 108.800 -0.094 0.000 2.737 157 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 157 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 157 G C -1.070 173.779 174.900 -0.086 0.000 1.482 157 G CA -0.259 44.791 45.100 -0.084 0.000 1.017 157 G HN 0.287 nan 8.290 nan 0.000 0.529 158 V N 2.564 122.415 119.914 -0.106 0.000 2.192 158 V HA 0.367 4.488 4.120 0.000 0.000 0.264 158 V C 0.545 176.629 176.094 -0.016 0.000 1.155 158 V CA -0.834 61.421 62.300 -0.075 0.000 1.005 158 V CB -0.582 31.173 31.823 -0.113 0.000 1.201 158 V HN 0.957 nan 8.190 nan 0.000 0.468 159 R N 2.570 123.061 120.500 -0.016 0.000 3.125 159 R HA -0.169 4.171 4.340 0.000 0.000 0.258 159 R C 1.327 177.622 176.300 -0.008 0.000 0.968 159 R CA 0.572 56.667 56.100 -0.008 0.000 0.656 159 R CB -1.786 28.516 30.300 0.003 0.000 1.251 159 R HN 1.283 nan 8.270 nan 0.000 0.428 160 G N -0.525 108.265 108.800 -0.017 0.000 2.377 160 G HA2 -0.407 3.553 3.960 0.000 0.000 0.250 160 G HA3 -0.407 3.553 3.960 0.000 0.000 0.250 160 G C 0.159 175.055 174.900 -0.007 0.000 1.039 160 G CA 0.542 45.634 45.100 -0.014 0.000 0.625 160 G HN 0.268 nan 8.290 nan 0.000 0.526 161 K N 1.713 122.114 120.400 0.002 0.000 2.319 161 K HA 0.122 4.442 4.320 0.000 0.000 0.277 161 K C 0.573 177.159 176.600 -0.025 0.000 1.111 161 K CA 0.238 56.535 56.287 0.017 0.000 1.093 161 K CB 0.542 33.090 32.500 0.079 0.000 0.910 161 K HN 0.637 nan 8.250 nan 0.000 0.452 162 Q N 2.311 122.104 119.800 -0.012 0.000 2.381 162 Q HA 0.095 4.435 4.340 0.000 0.000 0.243 162 Q C -0.749 175.228 176.000 -0.038 0.000 1.154 162 Q CA -0.171 55.619 55.803 -0.022 0.000 0.899 162 Q CB 0.419 29.160 28.738 0.005 0.000 1.396 162 Q HN 0.215 nan 8.270 nan 0.000 0.485 163 V N 7.155 127.005 119.914 -0.106 0.000 2.318 163 V HA 0.296 4.416 4.120 0.000 0.000 0.271 163 V C -2.207 173.855 176.094 -0.053 0.000 1.030 163 V CA -1.982 60.211 62.300 -0.178 0.000 0.844 163 V CB 1.010 32.563 31.823 -0.450 0.000 1.015 163 V HN 0.685 nan 8.190 nan 0.000 0.460 164 P HA 0.257 nan 4.420 nan 0.000 0.277 164 P C -0.034 177.400 177.300 0.224 0.000 1.354 164 P CA 0.223 63.403 63.100 0.133 0.000 0.891 164 P CB 0.703 32.500 31.700 0.161 0.000 1.058 165 S N 2.709 118.495 115.700 0.143 0.000 2.993 165 S HA 0.782 5.252 4.470 0.000 0.000 0.281 165 S C -0.391 174.246 174.600 0.061 0.000 1.033 165 S CA -0.793 57.500 58.200 0.156 0.000 0.950 165 S CB 1.067 64.350 63.200 0.138 0.000 1.349 165 S HN 0.239 nan 8.310 nan 0.000 0.652 166 V N 0.075 119.998 119.914 0.014 0.000 2.969 166 V HA 0.499 4.619 4.120 0.000 0.000 0.304 166 V C -1.837 174.228 176.094 -0.048 0.000 1.192 166 V CA -0.559 61.690 62.300 -0.085 0.000 0.962 166 V CB 2.022 33.644 31.823 -0.335 0.000 1.045 166 V HN 0.963 nan 8.190 nan 0.000 0.428 167 E N 4.456 124.634 120.200 -0.036 0.000 2.146 167 E HA 0.511 4.861 4.350 0.000 0.000 0.282 167 E C -1.294 175.286 176.600 -0.032 0.000 0.989 167 E CA -0.461 55.943 56.400 0.008 0.000 0.799 167 E CB 1.654 31.377 29.700 0.038 0.000 1.088 167 E HN 0.493 nan 8.360 nan 0.000 0.397 168 I N 3.669 124.236 120.570 -0.005 0.000 2.362 168 I HA 0.295 4.465 4.170 0.000 0.000 0.289 168 I C 0.048 176.157 176.117 -0.013 0.000 0.994 168 I CA 0.006 61.280 61.300 -0.042 0.000 1.158 168 I CB 1.278 39.207 38.000 -0.118 0.000 1.315 168 I HN 0.456 nan 8.210 nan 0.000 0.451 169 N N 3.627 122.283 118.700 -0.073 0.000 3.204 169 N HA 0.512 5.252 4.740 0.000 0.000 0.285 169 N C -0.912 174.575 175.510 -0.038 0.000 1.536 169 N CA -0.864 52.058 53.050 -0.213 0.000 0.832 169 N CB 1.397 39.483 38.487 -0.668 0.000 1.645 169 N HN 0.425 nan 8.380 nan 0.000 0.586 170 F N -0.464 119.674 119.950 0.313 0.000 3.091 170 F HA -0.211 4.316 4.527 0.000 0.000 0.288 170 F C -0.154 175.888 175.800 0.403 0.000 0.907 170 F CA -0.291 57.911 58.000 0.337 0.000 1.028 170 F CB -1.215 37.954 39.000 0.283 0.000 1.022 170 F HN 0.265 nan 8.300 nan 0.000 0.665 171 L N 1.221 122.700 121.223 0.426 0.000 2.410 171 L HA 0.572 4.912 4.340 0.000 0.000 0.273 171 L C -0.038 177.016 176.870 0.306 0.000 1.152 171 L CA -0.147 54.872 54.840 0.299 0.000 0.855 171 L CB 1.240 43.390 42.059 0.152 0.000 1.129 171 L HN 0.380 nan 8.230 nan 0.000 0.463 172 C N 4.669 124.128 119.300 0.265 0.000 2.891 172 C HA 0.733 5.193 4.460 0.000 0.000 0.342 172 C C -1.045 174.021 174.990 0.126 0.000 1.126 172 C CA -0.586 58.557 59.018 0.207 0.000 1.322 172 C CB 1.467 29.380 27.740 0.288 0.000 1.763 172 C HN 0.676 nan 8.230 nan 0.000 0.491 173 V N 4.643 124.598 119.914 0.069 0.000 2.531 173 V HA 0.358 4.478 4.120 0.000 0.000 0.301 173 V C -0.061 176.070 176.094 0.061 0.000 1.034 173 V CA -0.539 61.780 62.300 0.031 0.000 0.865 173 V CB 1.433 33.240 31.823 -0.026 0.000 0.995 173 V HN 0.952 nan 8.190 nan 0.000 0.424 174 H N 3.704 122.759 119.070 -0.026 0.000 3.195 174 H HA -0.024 4.532 4.556 0.000 0.000 0.302 174 H C 1.340 176.665 175.328 -0.006 0.000 0.950 174 H CA 1.028 57.072 56.048 -0.008 0.000 1.398 174 H CB 0.581 30.334 29.762 -0.016 0.000 1.377 174 H HN 0.634 nan 8.280 nan 0.000 0.572 175 K N 3.057 123.246 120.400 -0.353 0.000 2.089 175 K HA -0.305 4.015 4.320 0.000 0.000 0.210 175 K C 1.823 178.308 176.600 -0.192 0.000 1.048 175 K CA 1.971 58.111 56.287 -0.246 0.000 0.926 175 K CB 0.010 32.359 32.500 -0.252 0.000 0.714 175 K HN 0.603 nan 8.250 nan 0.000 0.448 176 Q N 0.926 120.557 119.800 -0.282 0.000 2.437 176 Q HA -0.061 4.279 4.340 0.000 0.000 0.210 176 Q C 0.745 176.782 176.000 0.062 0.000 0.972 176 Q CA 0.880 56.661 55.803 -0.036 0.000 0.903 176 Q CB 0.159 28.963 28.738 0.110 0.000 0.967 176 Q HN 0.426 nan 8.270 nan 0.000 0.486 177 L N -1.920 119.345 121.223 0.071 0.000 2.725 177 L HA 0.567 4.907 4.340 0.000 0.000 0.270 177 L C -0.933 175.946 176.870 0.015 0.000 1.422 177 L CA -0.667 54.211 54.840 0.064 0.000 0.770 177 L CB 0.631 42.761 42.059 0.119 0.000 1.081 177 L HN -0.165 nan 8.230 nan 0.000 0.527 178 R N -0.253 120.243 120.500 -0.006 0.000 2.553 178 R HA 0.561 4.901 4.340 0.000 0.000 0.263 178 R C 0.729 177.019 176.300 -0.016 0.000 1.066 178 R CA -0.115 55.973 56.100 -0.020 0.000 1.135 178 R CB 1.308 31.592 30.300 -0.026 0.000 1.148 178 R HN 0.524 nan 8.270 nan 0.000 0.558 179 S N 0.115 115.801 115.700 -0.023 0.000 3.476 179 S HA -0.120 4.350 4.470 0.000 0.000 0.309 179 S C 0.305 174.892 174.600 -0.022 0.000 1.222 179 S CA 1.090 59.278 58.200 -0.021 0.000 0.922 179 S CB -0.793 62.400 63.200 -0.012 0.000 1.023 179 S HN 0.600 nan 8.310 nan 0.000 0.591 180 K N 0.611 120.994 120.400 -0.029 0.000 2.437 180 K HA 0.183 4.504 4.320 0.000 0.000 0.205 180 K C 0.354 176.926 176.600 -0.048 0.000 1.026 180 K CA -0.347 55.927 56.287 -0.022 0.000 1.153 180 K CB 0.274 32.775 32.500 0.000 0.000 0.863 180 K HN 0.268 nan 8.250 nan 0.000 0.502 181 R N 0.456 120.913 120.500 -0.072 0.000 3.333 181 R HA -0.183 4.157 4.340 0.000 0.000 0.256 181 R C 0.742 176.948 176.300 -0.158 0.000 1.010 181 R CA 0.203 56.233 56.100 -0.117 0.000 0.680 181 R CB -2.681 27.564 30.300 -0.091 0.000 1.102 181 R HN 0.243 nan 8.270 nan 0.000 0.440 182 L N -1.026 120.099 121.223 -0.164 0.000 2.470 182 L HA 0.116 4.456 4.340 0.000 0.000 0.219 182 L C 1.838 178.577 176.870 -0.217 0.000 1.071 182 L CA 1.624 56.348 54.840 -0.194 0.000 0.850 182 L CB 0.084 42.015 42.059 -0.214 0.000 1.040 182 L HN 0.273 nan 8.230 nan 0.000 0.475 183 T N 0.905 115.328 114.554 -0.218 0.000 2.652 183 T HA -0.117 4.233 4.350 0.000 0.000 0.267 183 T C -0.636 173.799 174.700 -0.442 0.000 1.039 183 T CA 2.060 64.017 62.100 -0.238 0.000 1.153 183 T CB -1.011 67.759 68.868 -0.164 0.000 0.863 183 T HN 0.220 nan 8.240 nan 0.000 0.428 184 P HA -0.040 nan 4.420 nan 0.000 0.215 184 P C 1.683 178.480 177.300 -0.839 0.000 1.157 184 P CA 0.620 62.778 63.100 -1.570 0.000 0.874 184 P CB -0.233 30.501 31.700 -1.610 0.000 0.790 185 V N -1.003 118.661 119.914 -0.418 0.000 2.490 185 V HA -0.210 3.910 4.120 0.000 0.000 0.250 185 V C 2.351 178.489 176.094 0.074 0.000 1.061 185 V CA 1.561 63.794 62.300 -0.111 0.000 1.064 185 V CB -1.059 30.743 31.823 -0.035 0.000 0.670 185 V HN 0.078 nan 8.190 nan 0.000 0.461 186 L N -0.936 120.280 121.223 -0.012 0.000 2.109 186 L HA -0.098 4.242 4.340 0.000 0.000 0.207 186 L C 2.314 179.146 176.870 -0.063 0.000 1.086 186 L CA 0.889 55.782 54.840 0.088 0.000 0.760 186 L CB -0.370 41.688 42.059 -0.001 0.000 0.910 186 L HN 0.238 nan 8.230 nan 0.000 0.437 187 I N 0.110 120.577 120.570 -0.173 0.000 2.142 187 I HA -0.269 3.901 4.170 0.000 0.000 0.240 187 I C 2.390 178.434 176.117 -0.121 0.000 1.078 187 I CA 1.560 62.764 61.300 -0.161 0.000 1.343 187 I CB -1.182 36.753 38.000 -0.109 0.000 1.046 187 I HN 0.232 nan 8.210 nan 0.000 0.405 188 K N 0.572 120.946 120.400 -0.043 0.000 2.074 188 K HA -0.265 4.055 4.320 0.000 0.000 0.209 188 K C 2.098 178.624 176.600 -0.123 0.000 1.048 188 K CA 1.961 58.243 56.287 -0.009 0.000 0.926 188 K CB -0.169 32.358 32.500 0.045 0.000 0.713 188 K HN 0.203 nan 8.250 nan 0.000 0.444 189 E N 1.123 121.199 120.200 -0.207 0.000 2.072 189 E HA -0.161 4.189 4.350 0.000 0.000 0.191 189 E C 1.771 178.157 176.600 -0.355 0.000 0.985 189 E CA 0.835 56.991 56.400 -0.407 0.000 0.801 189 E CB -0.139 29.029 29.700 -0.887 0.000 0.750 189 E HN 0.177 nan 8.360 nan 0.000 0.452 190 I N 0.398 120.785 120.570 -0.305 0.000 2.252 190 I HA -0.211 3.959 4.170 0.000 0.000 0.245 190 I C 1.911 177.813 176.117 -0.358 0.000 1.102 190 I CA 1.629 62.730 61.300 -0.331 0.000 1.385 190 I CB -0.765 37.037 38.000 -0.330 0.000 1.064 190 I HN 0.125 nan 8.210 nan 0.000 0.414 191 T N 0.825 115.186 114.554 -0.322 0.000 2.635 191 T HA -0.281 4.069 4.350 0.000 0.000 0.267 191 T C 2.119 176.700 174.700 -0.198 0.000 1.040 191 T CA 1.950 63.882 62.100 -0.281 0.000 1.156 191 T CB -0.391 68.371 68.868 -0.176 0.000 0.863 191 T HN 0.359 nan 8.240 nan 0.000 0.430 192 R N 0.707 121.107 120.500 -0.166 0.000 2.075 192 R HA 0.024 4.364 4.340 0.000 0.000 0.232 192 R C 2.596 178.811 176.300 -0.141 0.000 1.126 192 R CA 1.084 57.104 56.100 -0.133 0.000 0.963 192 R CB -0.061 30.158 30.300 -0.135 0.000 0.858 192 R HN 0.306 nan 8.270 nan 0.000 0.435 193 R N -0.241 120.160 120.500 -0.164 0.000 2.189 193 R HA -0.043 4.297 4.340 0.000 0.000 0.223 193 R C 2.032 178.427 176.300 0.158 0.000 1.092 193 R CA 0.870 56.945 56.100 -0.042 0.000 0.989 193 R CB 0.140 30.412 30.300 -0.048 0.000 0.876 193 R HN 0.142 nan 8.270 nan 0.000 0.457 194 V N 0.712 120.559 119.914 -0.111 0.000 2.436 194 V HA -0.124 3.996 4.120 0.000 0.000 0.240 194 V C 1.532 177.518 176.094 -0.179 0.000 1.040 194 V CA 1.359 63.574 62.300 -0.142 0.000 1.052 194 V CB -0.468 30.996 31.823 -0.599 0.000 0.707 194 V HN 0.349 nan 8.190 nan 0.000 0.469 195 N N 0.247 118.727 118.700 -0.368 0.000 2.247 195 N HA -0.214 4.526 4.740 0.000 0.000 0.189 195 N C 1.512 176.715 175.510 -0.511 0.000 1.009 195 N CA 0.751 53.369 53.050 -0.719 0.000 0.872 195 N CB -0.088 38.075 38.487 -0.539 0.000 0.980 195 N HN 0.191 nan 8.380 nan 0.000 0.436 196 K N 0.595 120.874 120.400 -0.203 0.000 2.632 196 K HA 0.035 4.355 4.320 0.000 0.000 0.196 196 K C -0.309 176.247 176.600 -0.074 0.000 1.023 196 K CA 0.273 56.505 56.287 -0.091 0.000 1.098 196 K CB -0.348 32.121 32.500 -0.052 0.000 0.862 196 K HN 0.287 nan 8.250 nan 0.000 0.504 197 C N 0.375 119.604 119.300 -0.117 0.000 3.489 197 C HA 0.139 4.599 4.460 0.000 0.000 0.264 197 C C -0.407 174.535 174.990 -0.081 0.000 2.026 197 C CA -0.693 58.288 59.018 -0.061 0.000 1.705 197 C CB -0.283 27.460 27.740 0.004 0.000 3.389 197 C HN 0.483 nan 8.230 nan 0.000 0.459 198 D N 1.348 121.649 120.400 -0.166 0.000 2.800 198 D HA -0.129 4.511 4.640 0.000 0.000 0.232 198 D C -0.314 175.855 176.300 -0.217 0.000 1.137 198 D CA 1.012 55.002 54.000 -0.017 0.000 0.718 198 D CB -0.527 40.391 40.800 0.196 0.000 1.084 198 D HN 0.364 nan 8.370 nan 0.000 0.432 199 I N -0.501 119.660 120.570 -0.680 0.000 2.436 199 I HA 0.216 4.386 4.170 0.000 0.000 0.289 199 I C 0.459 176.082 176.117 -0.823 0.000 1.010 199 I CA -0.432 60.594 61.300 -0.456 0.000 1.098 199 I CB 1.341 39.255 38.000 -0.144 0.000 1.266 199 I HN 0.009 nan 8.210 nan 0.000 0.434 200 W N 4.590 125.729 121.300 -0.267 0.000 2.499 200 W HA 0.277 4.937 4.660 0.000 0.000 0.362 200 W C 0.383 176.560 176.519 -0.569 0.000 0.945 200 W CA -0.109 56.975 57.345 -0.435 0.000 1.721 200 W CB 0.395 29.562 29.460 -0.487 0.000 1.156 200 W HN 0.412 nan 8.180 nan 0.000 0.547 201 H N -0.259 119.007 119.070 0.326 0.000 2.985 201 H HA 0.867 5.423 4.556 0.000 0.000 0.360 201 H C -0.626 174.859 175.328 0.262 0.000 1.221 201 H CA -1.119 55.124 56.048 0.325 0.000 1.121 201 H CB 1.658 31.558 29.762 0.231 0.000 1.854 201 H HN -0.180 nan 8.280 nan 0.000 0.551 202 A N 1.031 124.113 122.820 0.437 0.000 2.609 202 A HA 0.544 4.864 4.320 0.000 0.000 0.291 202 A C -1.939 175.828 177.584 0.305 0.000 1.096 202 A CA -0.600 51.613 52.037 0.294 0.000 0.684 202 A CB 2.287 21.414 19.000 0.212 0.000 1.282 202 A HN 0.415 nan 8.150 nan 0.000 0.412 203 L N 1.216 122.584 121.223 0.242 0.000 2.346 203 L HA 0.925 5.265 4.340 0.000 0.000 0.274 203 L C -1.243 175.833 176.870 0.343 0.000 1.007 203 L CA -0.308 54.669 54.840 0.229 0.000 0.818 203 L CB 1.691 43.839 42.059 0.148 0.000 1.284 203 L HN 0.979 nan 8.230 nan 0.000 0.424 204 Y N 0.517 120.911 120.300 0.157 0.000 2.624 204 Y HA 0.784 5.334 4.550 0.000 0.000 0.334 204 Y C -0.866 175.150 175.900 0.194 0.000 1.155 204 Y CA -0.793 57.384 58.100 0.128 0.000 1.046 204 Y CB 0.920 39.429 38.460 0.083 0.000 1.316 204 Y HN 0.681 nan 8.280 nan 0.000 0.457 205 T N -0.278 114.394 114.554 0.196 0.000 2.924 205 T HA 0.993 5.343 4.350 0.000 0.000 0.291 205 T C -0.831 174.007 174.700 0.229 0.000 1.045 205 T CA -0.312 61.822 62.100 0.056 0.000 1.015 205 T CB 1.741 70.446 68.868 -0.272 0.000 1.103 205 T HN 1.833 nan 8.240 nan 0.000 0.496 206 A N 0.262 123.229 122.820 0.246 0.000 2.566 206 A HA 0.775 5.095 4.320 0.000 0.000 0.297 206 A C 0.902 178.629 177.584 0.238 0.000 1.059 206 A CA -0.370 51.832 52.037 0.275 0.000 0.691 206 A CB 1.002 20.195 19.000 0.322 0.000 1.282 206 A HN 1.268 nan 8.150 nan 0.000 0.401 207 G N 1.139 110.076 108.800 0.228 0.000 2.408 207 G HA2 0.174 4.134 3.960 0.000 0.000 0.217 207 G HA3 0.174 4.134 3.960 0.000 0.000 0.217 207 G C 0.864 175.897 174.900 0.223 0.000 1.150 207 G CA 1.281 46.528 45.100 0.245 0.000 0.776 207 G HN 1.258 nan 8.290 nan 0.000 0.542 208 I N -1.117 119.579 120.570 0.210 0.000 2.945 208 I HA 0.518 4.689 4.170 0.000 0.000 0.292 208 I C -0.327 175.940 176.117 0.249 0.000 1.093 208 I CA -1.045 60.377 61.300 0.202 0.000 1.336 208 I CB 1.320 39.433 38.000 0.189 0.000 1.435 208 I HN -0.212 nan 8.210 nan 0.000 0.593 209 V N 5.298 125.358 119.914 0.244 0.000 2.407 209 V HA 0.481 4.601 4.120 0.000 0.000 0.278 209 V C 0.302 176.603 176.094 0.345 0.000 1.037 209 V CA -0.336 62.149 62.300 0.308 0.000 0.900 209 V CB 0.813 32.782 31.823 0.242 0.000 0.983 209 V HN 0.564 nan 8.190 nan 0.000 0.459 210 L N 5.215 126.637 121.223 0.332 0.000 2.257 210 L HA 0.608 4.948 4.340 0.000 0.000 0.257 210 L C -2.615 174.252 176.870 -0.006 0.000 1.033 210 L CA -2.382 52.474 54.840 0.027 0.000 0.835 210 L CB 2.490 44.230 42.059 -0.531 0.000 1.398 210 L HN 0.354 nan 8.230 nan 0.000 0.429 211 P HA 0.140 nan 4.420 nan 0.000 0.264 211 P C -0.570 176.462 177.300 -0.445 0.000 1.193 211 P CA 0.367 63.058 63.100 -0.680 0.000 0.763 211 P CB 0.685 32.135 31.700 -0.416 0.000 0.810 212 A N 4.141 126.622 122.820 -0.565 0.000 3.241 212 A HA -0.038 4.282 4.320 0.000 0.000 0.269 212 A C -2.144 175.309 177.584 -0.218 0.000 1.343 212 A CA -0.585 51.292 52.037 -0.266 0.000 0.742 212 A CB -2.172 16.760 19.000 -0.112 0.000 1.041 212 A HN 0.445 nan 8.150 nan 0.000 0.450 213 P HA 0.250 nan 4.420 nan 0.000 0.237 213 P C 1.073 178.248 177.300 -0.208 0.000 1.788 213 P CA 0.519 63.455 63.100 -0.272 0.000 1.061 213 P CB 0.823 32.480 31.700 -0.072 0.000 1.967 214 V N 1.365 121.138 119.914 -0.235 0.000 2.469 214 V HA -0.113 4.007 4.120 0.000 0.000 0.251 214 V C 0.859 176.889 176.094 -0.106 0.000 1.064 214 V CA 2.036 64.254 62.300 -0.137 0.000 1.066 214 V CB -0.112 31.644 31.823 -0.112 0.000 0.667 214 V HN 0.523 nan 8.190 nan 0.000 0.461 215 S N -1.950 113.694 115.700 -0.093 0.000 2.542 215 S HA 0.456 4.926 4.470 0.000 0.000 0.276 215 S C -0.688 173.964 174.600 0.085 0.000 1.148 215 S CA -0.378 57.801 58.200 -0.035 0.000 0.886 215 S CB 2.037 65.159 63.200 -0.129 0.000 1.109 215 S HN 0.318 nan 8.310 nan 0.000 0.458 216 T N 3.340 117.938 114.554 0.072 0.000 2.792 216 T HA 0.619 4.970 4.350 0.000 0.000 0.280 216 T C -0.513 174.277 174.700 0.151 0.000 0.990 216 T CA -0.253 61.916 62.100 0.115 0.000 0.960 216 T CB 0.482 69.388 68.868 0.062 0.000 0.939 216 T HN 0.700 nan 8.240 nan 0.000 0.439 217 C N 2.244 121.656 119.300 0.186 0.000 2.710 217 C HA 0.894 5.354 4.460 0.000 0.000 0.367 217 C C 0.077 175.084 174.990 0.029 0.000 1.315 217 C CA -0.911 58.171 59.018 0.107 0.000 1.764 217 C CB 1.718 29.544 27.740 0.144 0.000 2.182 217 C HN 0.929 nan 8.230 nan 0.000 0.491 218 R N -0.346 120.088 120.500 -0.110 0.000 2.628 218 R HA 0.505 4.845 4.340 0.000 0.000 0.288 218 R C -1.919 174.197 176.300 -0.307 0.000 0.980 218 R CA -0.269 55.668 56.100 -0.272 0.000 0.891 218 R CB 0.275 30.440 30.300 -0.225 0.000 1.188 218 R HN 0.697 nan 8.270 nan 0.000 0.450 219 Y N 2.269 122.432 120.300 -0.230 0.000 2.359 219 Y HA 0.286 4.837 4.550 0.000 0.000 0.330 219 Y C 0.789 176.528 175.900 -0.268 0.000 1.143 219 Y CA 0.715 58.713 58.100 -0.170 0.000 1.318 219 Y CB 1.456 39.853 38.460 -0.106 0.000 1.234 219 Y HN 0.704 nan 8.280 nan 0.000 0.522 220 T N 0.504 115.029 114.554 -0.049 0.000 2.916 220 T HA 0.598 4.948 4.350 0.000 0.000 0.292 220 T C -1.122 173.540 174.700 -0.064 0.000 1.055 220 T CA -1.061 60.934 62.100 -0.175 0.000 1.009 220 T CB 1.743 70.589 68.868 -0.037 0.000 1.118 220 T HN 0.724 nan 8.240 nan 0.000 0.497 221 H N 0.151 119.337 119.070 0.193 0.000 2.851 221 H HA 0.660 5.216 4.556 0.000 0.000 0.372 221 H C -1.068 174.223 175.328 -0.061 0.000 1.158 221 H CA -1.222 54.889 56.048 0.107 0.000 1.159 221 H CB 1.743 31.485 29.762 -0.033 0.000 1.757 221 H HN 0.373 nan 8.280 nan 0.000 0.546 222 R N 2.309 122.705 120.500 -0.174 0.000 2.337 222 R HA 0.303 4.643 4.340 0.000 0.000 0.319 222 R C -3.003 173.147 176.300 -0.251 0.000 0.954 222 R CA -2.229 53.570 56.100 -0.502 0.000 0.840 222 R CB 1.183 30.748 30.300 -1.225 0.000 1.164 222 R HN 0.489 nan 8.270 nan 0.000 0.472 223 P HA 0.074 nan 4.420 nan 0.000 0.265 223 P C 0.266 177.478 177.300 -0.148 0.000 1.222 223 P CA 0.234 63.270 63.100 -0.106 0.000 0.767 223 P CB 0.523 32.257 31.700 0.057 0.000 0.801 224 L N 1.993 123.106 121.223 -0.184 0.000 2.515 224 L HA 0.230 4.570 4.340 0.000 0.000 0.223 224 L C 0.942 177.715 176.870 -0.162 0.000 1.079 224 L CA 0.593 55.303 54.840 -0.218 0.000 0.857 224 L CB -0.007 41.881 42.059 -0.285 0.000 1.050 224 L HN 0.298 nan 8.230 nan 0.000 0.476 225 N N -0.726 117.887 118.700 -0.145 0.000 2.727 225 N HA 0.017 4.757 4.740 0.000 0.000 0.252 225 N C 0.107 175.567 175.510 -0.083 0.000 1.283 225 N CA -0.580 52.400 53.050 -0.117 0.000 0.782 225 N CB 0.392 38.769 38.487 -0.183 0.000 1.199 225 N HN 0.174 nan 8.380 nan 0.000 0.520 226 W N 3.431 124.638 121.300 -0.156 0.000 2.333 226 W HA -0.133 4.527 4.660 0.000 0.000 0.316 226 W C 1.994 178.463 176.519 -0.083 0.000 1.215 226 W CA 1.767 59.035 57.345 -0.129 0.000 1.278 226 W CB 0.183 29.566 29.460 -0.129 0.000 1.154 226 W HN 0.399 nan 8.180 nan 0.000 0.486 227 K N 1.105 121.642 120.400 0.229 0.000 2.074 227 K HA -0.269 4.051 4.320 0.000 0.000 0.209 227 K C 2.071 178.596 176.600 -0.124 0.000 1.048 227 K CA 2.269 58.640 56.287 0.141 0.000 0.926 227 K CB -0.600 32.025 32.500 0.209 0.000 0.713 227 K HN 0.167 nan 8.250 nan 0.000 0.444 228 K N 0.001 120.242 120.400 -0.264 0.000 2.025 228 K HA -0.089 4.231 4.320 0.000 0.000 0.207 228 K C 2.021 178.274 176.600 -0.578 0.000 1.049 228 K CA 1.469 57.386 56.287 -0.616 0.000 0.933 228 K CB -0.150 31.878 32.500 -0.786 0.000 0.714 228 K HN 0.144 nan 8.250 nan 0.000 0.438 229 L N -0.036 120.889 121.223 -0.497 0.000 2.083 229 L HA -0.200 4.140 4.340 0.000 0.000 0.209 229 L C 2.440 179.076 176.870 -0.390 0.000 1.083 229 L CA 1.418 55.989 54.840 -0.449 0.000 0.752 229 L CB -0.520 41.288 42.059 -0.419 0.000 0.899 229 L HN 0.293 nan 8.230 nan 0.000 0.433 230 Y N 0.608 120.466 120.300 -0.736 0.000 2.242 230 Y HA -0.212 4.338 4.550 0.000 0.000 0.291 230 Y C 2.571 178.282 175.900 -0.315 0.000 1.137 230 Y CA 1.083 58.784 58.100 -0.666 0.000 1.181 230 Y CB 0.276 38.071 38.460 -1.107 0.000 0.989 230 Y HN 0.134 nan 8.280 nan 0.000 0.527 231 E N -0.514 119.516 120.200 -0.283 0.000 2.347 231 E HA -0.081 4.269 4.350 0.000 0.000 0.196 231 E C 1.652 178.179 176.600 -0.121 0.000 1.008 231 E CA 0.699 56.999 56.400 -0.167 0.000 0.852 231 E CB 0.219 30.000 29.700 0.136 0.000 0.783 231 E HN 0.333 nan 8.360 nan 0.000 0.505 232 V N 1.282 121.086 119.914 -0.184 0.000 3.542 232 V HA -0.036 4.084 4.120 0.000 0.000 0.296 232 V C -0.517 175.577 176.094 0.001 0.000 1.364 232 V CA 0.089 62.304 62.300 -0.142 0.000 1.118 232 V CB -0.316 31.295 31.823 -0.353 0.000 0.972 232 V HN 0.092 nan 8.190 nan 0.000 0.430 233 D N -0.237 120.132 120.400 -0.052 0.000 2.699 233 D HA -0.222 4.419 4.640 0.000 0.000 0.239 233 D C 0.192 176.581 176.300 0.148 0.000 1.136 233 D CA 0.749 54.752 54.000 0.005 0.000 0.668 233 D CB -1.353 39.447 40.800 0.001 0.000 1.060 233 D HN 0.443 nan 8.370 nan 0.000 0.429 234 F N -0.348 119.464 119.950 -0.230 0.000 2.661 234 F HA 0.233 4.760 4.527 0.000 0.000 0.306 234 F C 1.236 176.870 175.800 -0.276 0.000 1.094 234 F CA 0.150 57.989 58.000 -0.267 0.000 1.254 234 F CB 1.209 40.010 39.000 -0.331 0.000 1.040 234 F HN -0.009 nan 8.300 nan 0.000 0.562 235 T N -1.254 113.249 114.554 -0.085 0.000 2.957 235 T HA 0.582 4.933 4.350 0.000 0.000 0.336 235 T C -0.208 174.516 174.700 0.041 0.000 1.462 235 T CA -0.350 61.699 62.100 -0.085 0.000 1.073 235 T CB 0.914 69.686 68.868 -0.161 0.000 1.319 235 T HN 0.130 nan 8.240 nan 0.000 0.485 236 G N 1.545 110.405 108.800 0.099 0.000 2.535 236 G HA2 0.644 4.604 3.960 0.000 0.000 0.303 236 G HA3 0.644 4.604 3.960 0.000 0.000 0.303 236 G C -0.959 174.065 174.900 0.208 0.000 1.237 236 G CA -0.780 44.431 45.100 0.184 0.000 0.986 236 G HN 0.826 nan 8.290 nan 0.000 0.494 237 L N 1.428 122.771 121.223 0.200 0.000 2.264 237 L HA 0.336 4.676 4.340 0.000 0.000 0.287 237 L C -1.859 175.075 176.870 0.105 0.000 1.039 237 L CA -1.592 53.310 54.840 0.103 0.000 0.829 237 L CB 1.440 43.526 42.059 0.045 0.000 1.211 237 L HN 0.284 nan 8.230 nan 0.000 0.427 238 P HA -0.066 nan 4.420 nan 0.000 0.266 238 P C -0.960 176.427 177.300 0.144 0.000 1.186 238 P CA -0.034 63.120 63.100 0.090 0.000 0.767 238 P CB 0.338 32.042 31.700 0.007 0.000 0.820 239 D N 2.090 122.564 120.400 0.123 0.000 2.502 239 D HA 0.096 4.736 4.640 0.000 0.000 0.249 239 D C 1.488 177.824 176.300 0.060 0.000 1.188 239 D CA 1.663 55.714 54.000 0.086 0.000 0.890 239 D CB -0.062 40.776 40.800 0.062 0.000 1.140 239 D HN 0.726 nan 8.370 nan 0.000 0.505 240 G N 2.336 111.150 108.800 0.023 0.000 2.168 240 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 240 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 240 G C 0.346 175.164 174.900 -0.137 0.000 0.997 240 G CA 0.116 45.186 45.100 -0.051 0.000 0.708 240 G HN 0.681 nan 8.290 nan 0.000 0.520 241 H N -0.337 118.710 119.070 -0.038 0.000 2.517 241 H HA 0.582 5.138 4.556 0.000 0.000 0.346 241 H C 0.011 175.291 175.328 -0.080 0.000 1.222 241 H CA 0.441 56.445 56.048 -0.074 0.000 1.314 241 H CB 1.585 31.280 29.762 -0.110 0.000 1.609 241 H HN 0.138 nan 8.280 nan 0.000 0.571 242 T N 1.223 115.803 114.554 0.043 0.000 2.855 242 T HA 0.089 4.439 4.350 0.000 0.000 0.281 242 T C 1.247 175.875 174.700 -0.120 0.000 1.007 242 T CA -0.695 61.392 62.100 -0.022 0.000 1.009 242 T CB 1.419 70.273 68.868 -0.024 0.000 0.983 242 T HN 0.549 nan 8.240 nan 0.000 0.455 243 E N 1.375 121.515 120.200 -0.100 0.000 2.136 243 E HA -0.298 4.052 4.350 0.000 0.000 0.202 243 E C 1.846 178.276 176.600 -0.284 0.000 1.019 243 E CA 1.688 57.981 56.400 -0.178 0.000 0.819 243 E CB 0.073 29.848 29.700 0.125 0.000 0.739 243 E HN 0.764 nan 8.360 nan 0.000 0.458 244 E N 0.648 120.765 120.200 -0.137 0.000 2.049 244 E HA -0.251 4.099 4.350 0.000 0.000 0.198 244 E C 1.629 178.110 176.600 -0.198 0.000 1.007 244 E CA 1.783 58.106 56.400 -0.128 0.000 0.809 244 E CB 0.068 29.729 29.700 -0.065 0.000 0.749 244 E HN 0.213 nan 8.360 nan 0.000 0.450 245 D N -0.027 120.260 120.400 -0.187 0.000 2.149 245 D HA -0.205 4.435 4.640 0.000 0.000 0.198 245 D C 1.925 178.015 176.300 -0.350 0.000 0.990 245 D CA 1.099 54.992 54.000 -0.178 0.000 0.839 245 D CB -0.212 40.580 40.800 -0.013 0.000 0.948 245 D HN 0.307 nan 8.370 nan 0.000 0.460 246 M N 0.200 119.438 119.600 -0.603 0.000 2.099 246 M HA -0.018 4.462 4.480 0.000 0.000 0.262 246 M C 2.565 178.395 176.300 -0.784 0.000 1.067 246 M CA 0.784 55.495 55.300 -0.980 0.000 1.124 246 M CB -0.940 30.453 32.600 -2.012 0.000 1.353 246 M HN 0.037 nan 8.290 nan 0.000 0.410 247 I N 0.609 120.821 120.570 -0.596 0.000 2.163 247 I HA -0.268 3.902 4.170 0.000 0.000 0.243 247 I C 2.613 178.610 176.117 -0.199 0.000 1.085 247 I CA 1.424 62.563 61.300 -0.269 0.000 1.347 247 I CB -0.682 37.249 38.000 -0.116 0.000 1.044 247 I HN 0.234 nan 8.210 nan 0.000 0.408 248 A N -0.062 122.641 122.820 -0.195 0.000 2.019 248 A HA -0.236 4.085 4.320 0.000 0.000 0.219 248 A C 2.166 179.664 177.584 -0.144 0.000 1.164 248 A CA 1.901 53.855 52.037 -0.138 0.000 0.644 248 A CB -0.461 18.469 19.000 -0.116 0.000 0.805 248 A HN 0.430 nan 8.150 nan 0.000 0.449 249 E N 0.838 120.915 120.200 -0.205 0.000 2.008 249 E HA -0.068 4.282 4.350 0.000 0.000 0.191 249 E C 1.005 177.513 176.600 -0.153 0.000 0.986 249 E CA 1.218 57.507 56.400 -0.186 0.000 0.807 249 E CB -0.140 29.407 29.700 -0.256 0.000 0.766 249 E HN 0.543 nan 8.360 nan 0.000 0.450 250 N N 0.784 119.373 118.700 -0.187 0.000 2.416 250 N HA 0.092 4.832 4.740 0.000 0.000 0.215 250 N C -0.842 174.604 175.510 -0.107 0.000 1.208 250 N CA 0.392 53.362 53.050 -0.132 0.000 0.834 250 N CB 0.354 38.779 38.487 -0.105 0.000 1.072 250 N HN 0.100 nan 8.380 nan 0.000 0.472 251 A N 0.657 123.419 122.820 -0.097 0.000 2.354 251 A HA 0.559 4.879 4.320 0.000 0.000 0.269 251 A C -0.190 177.346 177.584 -0.079 0.000 1.109 251 A CA -0.124 51.864 52.037 -0.083 0.000 0.800 251 A CB 0.437 19.396 19.000 -0.068 0.000 1.045 251 A HN 0.190 nan 8.150 nan 0.000 0.489 252 L N 2.445 123.602 121.223 -0.110 0.000 2.388 252 L HA 0.565 4.905 4.340 0.000 0.000 0.264 252 L C -2.190 174.608 176.870 -0.121 0.000 0.998 252 L CA -1.305 53.445 54.840 -0.151 0.000 0.817 252 L CB 1.695 43.579 42.059 -0.291 0.000 1.338 252 L HN 0.494 nan 8.230 nan 0.000 0.414 253 P HA 0.307 nan 4.420 nan 0.000 0.274 253 P C -0.016 177.224 177.300 -0.101 0.000 1.237 253 P CA -0.472 62.589 63.100 -0.065 0.000 0.793 253 P CB 0.904 32.597 31.700 -0.012 0.000 0.977 254 A N 1.704 124.481 122.820 -0.071 0.000 1.970 254 A HA -0.036 4.284 4.320 0.000 0.000 0.216 254 A C 0.643 178.186 177.584 -0.068 0.000 1.170 254 A CA 1.195 53.188 52.037 -0.072 0.000 0.645 254 A CB -0.407 18.565 19.000 -0.047 0.000 0.816 254 A HN 0.531 nan 8.150 nan 0.000 0.447 255 K N 0.985 121.354 120.400 -0.051 0.000 2.164 255 K HA 0.420 4.740 4.320 0.000 0.000 0.258 255 K C -0.163 176.411 176.600 -0.043 0.000 0.951 255 K CA -0.210 56.054 56.287 -0.038 0.000 0.844 255 K CB 1.449 33.939 32.500 -0.017 0.000 1.099 255 K HN 0.323 nan 8.250 nan 0.000 0.435 256 T N -0.582 113.945 114.554 -0.045 0.000 2.855 256 T HA 0.087 4.438 4.350 0.000 0.000 0.314 256 T C 0.811 175.517 174.700 0.009 0.000 1.077 256 T CA -0.204 61.874 62.100 -0.036 0.000 1.095 256 T CB 1.031 69.873 68.868 -0.044 0.000 0.987 256 T HN 0.515 nan 8.240 nan 0.000 0.546 257 K N 0.286 120.712 120.400 0.044 0.000 2.172 257 K HA 0.083 4.404 4.320 0.000 0.000 0.203 257 K C 0.988 177.609 176.600 0.034 0.000 1.040 257 K CA 0.534 56.853 56.287 0.052 0.000 0.974 257 K CB -0.099 32.455 32.500 0.089 0.000 0.857 257 K HN 0.868 nan 8.250 nan 0.000 0.464 258 T N 0.822 115.400 114.554 0.041 0.000 2.870 258 T HA 0.414 4.765 4.350 0.000 0.000 0.300 258 T C 0.209 174.920 174.700 0.020 0.000 0.989 258 T CA -0.754 61.363 62.100 0.030 0.000 1.139 258 T CB 1.293 70.185 68.868 0.040 0.000 0.920 258 T HN 0.164 nan 8.240 nan 0.000 0.537 259 A N 2.470 125.298 122.820 0.013 0.000 2.346 259 A HA 0.628 4.948 4.320 0.000 0.000 0.252 259 A C 1.706 179.295 177.584 0.008 0.000 1.089 259 A CA -0.031 52.012 52.037 0.010 0.000 0.797 259 A CB -0.894 18.111 19.000 0.008 0.000 1.047 259 A HN 2.226 nan 8.150 nan 0.000 0.494 260 G N -0.711 108.094 108.800 0.008 0.000 2.234 260 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 260 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 260 G C 0.338 175.241 174.900 0.006 0.000 0.987 260 G CA 0.389 45.493 45.100 0.007 0.000 0.625 260 G HN 1.008 nan 8.290 nan 0.000 0.532 261 L N 1.412 122.637 121.223 0.004 0.000 2.462 261 L HA 0.584 4.924 4.340 0.000 0.000 0.272 261 L C 0.944 177.831 176.870 0.029 0.000 1.166 261 L CA 0.098 54.937 54.840 -0.003 0.000 0.880 261 L CB 0.316 42.367 42.059 -0.013 0.000 1.142 261 L HN 0.655 nan 8.230 nan 0.000 0.473 262 R N 2.829 123.365 120.500 0.060 0.000 2.733 262 R HA 0.464 4.804 4.340 0.000 0.000 0.272 262 R C -1.483 174.923 176.300 0.177 0.000 1.029 262 R CA -1.185 54.980 56.100 0.109 0.000 0.888 262 R CB 0.962 31.299 30.300 0.061 0.000 1.251 262 R HN 0.258 nan 8.270 nan 0.000 0.464 263 K N 0.844 121.340 120.400 0.161 0.000 2.382 263 K HA 0.131 4.451 4.320 0.000 0.000 0.275 263 K C -0.351 176.243 176.600 -0.009 0.000 1.009 263 K CA -0.509 55.808 56.287 0.050 0.000 0.970 263 K CB 0.545 33.045 32.500 0.000 0.000 0.934 263 K HN 0.435 nan 8.250 nan 0.000 0.479 264 L N 3.539 124.723 121.223 -0.065 0.000 2.456 264 L HA 0.057 4.397 4.340 0.000 0.000 0.277 264 L C -0.077 176.777 176.870 -0.028 0.000 1.124 264 L CA 0.681 55.506 54.840 -0.026 0.000 0.880 264 L CB -0.026 42.028 42.059 -0.009 0.000 1.192 264 L HN 0.420 nan 8.230 nan 0.000 0.463 265 K N 3.581 123.977 120.400 -0.008 0.000 2.098 265 K HA 0.213 4.534 4.320 0.000 0.000 0.257 265 K C 0.694 177.301 176.600 0.012 0.000 0.999 265 K CA -0.533 55.753 56.287 -0.002 0.000 0.924 265 K CB 0.953 33.454 32.500 0.002 0.000 1.028 265 K HN 0.681 nan 8.250 nan 0.000 0.466 266 K N 1.133 121.544 120.400 0.019 0.000 2.591 266 K HA -0.033 4.288 4.320 0.000 0.000 0.197 266 K C -0.022 176.599 176.600 0.034 0.000 1.026 266 K CA 0.884 57.194 56.287 0.038 0.000 1.127 266 K CB 0.246 32.772 32.500 0.044 0.000 0.871 266 K HN 0.419 nan 8.250 nan 0.000 0.507 267 E N 0.986 121.199 120.200 0.021 0.000 2.413 267 E HA -0.016 4.334 4.350 0.000 0.000 0.203 267 E C 0.805 177.409 176.600 0.007 0.000 0.957 267 E CA 0.286 56.694 56.400 0.013 0.000 0.950 267 E CB 0.307 30.012 29.700 0.009 0.000 0.957 267 E HN 0.292 nan 8.360 nan 0.000 0.497 268 D N 1.026 121.430 120.400 0.007 0.000 2.350 268 D HA -0.105 4.535 4.640 0.000 0.000 0.216 268 D C 1.618 177.908 176.300 -0.017 0.000 0.968 268 D CA 0.404 54.400 54.000 -0.006 0.000 0.894 268 D CB 0.087 40.881 40.800 -0.009 0.000 0.909 268 D HN 0.135 nan 8.370 nan 0.000 0.520 269 I N 1.875 122.453 120.570 0.013 0.000 2.074 269 I HA -0.299 3.871 4.170 0.000 0.000 0.238 269 I C 1.925 178.017 176.117 -0.040 0.000 1.037 269 I CA 1.559 62.878 61.300 0.031 0.000 1.301 269 I CB -0.990 37.062 38.000 0.086 0.000 1.016 269 I HN 0.005 nan 8.210 nan 0.000 0.400 270 D N 0.009 120.384 120.400 -0.043 0.000 2.123 270 D HA -0.215 4.426 4.640 0.000 0.000 0.196 270 D C 2.209 178.486 176.300 -0.039 0.000 0.992 270 D CA 1.205 55.163 54.000 -0.069 0.000 0.833 270 D CB -0.184 40.577 40.800 -0.065 0.000 0.954 270 D HN 0.489 nan 8.370 nan 0.000 0.455 271 Q N 0.353 120.135 119.800 -0.030 0.000 2.049 271 Q HA -0.093 4.247 4.340 0.000 0.000 0.198 271 Q C 2.272 178.259 176.000 -0.021 0.000 0.971 271 Q CA 0.838 56.635 55.803 -0.011 0.000 0.833 271 Q CB 0.195 28.930 28.738 -0.006 0.000 0.896 271 Q HN 0.056 nan 8.270 nan 0.000 0.434 272 V N 0.843 120.707 119.914 -0.084 0.000 2.332 272 V HA -0.265 3.855 4.120 0.000 0.000 0.248 272 V C 2.020 177.960 176.094 -0.257 0.000 1.055 272 V CA 2.000 64.193 62.300 -0.179 0.000 1.038 272 V CB -0.783 30.844 31.823 -0.327 0.000 0.651 272 V HN 0.405 nan 8.190 nan 0.000 0.450 273 F N 1.025 120.638 119.950 -0.561 0.000 2.065 273 F HA -0.284 4.244 4.527 0.000 0.000 0.298 273 F C 2.539 178.197 175.800 -0.236 0.000 1.112 273 F CA 2.362 59.952 58.000 -0.684 0.000 1.212 273 F CB -0.038 38.589 39.000 -0.621 0.000 0.975 273 F HN 0.130 nan 8.300 nan 0.000 0.476 274 E N 0.373 120.690 120.200 0.195 0.000 2.077 274 E HA -0.226 4.124 4.350 0.000 0.000 0.193 274 E C 1.939 178.621 176.600 0.136 0.000 0.989 274 E CA 1.326 57.826 56.400 0.166 0.000 0.800 274 E CB -0.544 29.215 29.700 0.097 0.000 0.746 274 E HN 0.457 nan 8.360 nan 0.000 0.452 275 L N -0.245 121.063 121.223 0.142 0.000 2.017 275 L HA -0.084 4.256 4.340 0.000 0.000 0.208 275 L C 2.095 179.152 176.870 0.312 0.000 1.073 275 L CA 1.823 56.806 54.840 0.238 0.000 0.745 275 L CB -0.757 41.410 42.059 0.180 0.000 0.894 275 L HN 0.229 nan 8.230 nan 0.000 0.432 276 F N 0.963 120.949 119.950 0.060 0.000 2.084 276 F HA -0.160 4.367 4.527 0.000 0.000 0.296 276 F C 2.581 178.461 175.800 0.132 0.000 1.111 276 F CA 2.186 60.259 58.000 0.121 0.000 1.224 276 F CB -0.655 38.325 39.000 -0.034 0.000 0.991 276 F HN 0.202 nan 8.300 nan 0.000 0.471 277 K N 0.351 120.578 120.400 -0.289 0.000 2.074 277 K HA -0.253 4.067 4.320 0.000 0.000 0.209 277 K C 2.507 179.000 176.600 -0.177 0.000 1.048 277 K CA 1.690 57.790 56.287 -0.311 0.000 0.926 277 K CB -0.393 32.064 32.500 -0.072 0.000 0.713 277 K HN 0.166 nan 8.250 nan 0.000 0.444 278 R N -0.335 120.132 120.500 -0.055 0.000 2.075 278 R HA -0.154 4.186 4.340 0.000 0.000 0.232 278 R C 2.267 178.507 176.300 -0.101 0.000 1.126 278 R CA 1.763 57.810 56.100 -0.089 0.000 0.963 278 R CB -0.574 29.679 30.300 -0.078 0.000 0.858 278 R HN 0.464 nan 8.270 nan 0.000 0.435 279 Y N 1.459 121.755 120.300 -0.007 0.000 2.133 279 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 279 Y C 2.610 178.425 175.900 -0.141 0.000 1.134 279 Y CA 2.364 60.507 58.100 0.071 0.000 1.133 279 Y CB -0.444 38.209 38.460 0.321 0.000 0.987 279 Y HN 0.174 nan 8.280 nan 0.000 0.502 280 Q N 0.624 120.316 119.800 -0.179 0.000 2.248 280 Q HA -0.222 4.119 4.340 0.000 0.000 0.208 280 Q C 2.138 177.985 176.000 -0.256 0.000 0.984 280 Q CA 2.304 57.983 55.803 -0.206 0.000 0.875 280 Q CB -0.466 27.978 28.738 -0.491 0.000 0.910 280 Q HN 0.595 nan 8.270 nan 0.000 0.433 281 S N 0.489 116.014 115.700 -0.291 0.000 2.465 281 S HA -0.242 4.229 4.470 0.000 0.000 0.241 281 S C 1.753 176.169 174.600 -0.307 0.000 1.000 281 S CA 1.003 59.064 58.200 -0.232 0.000 0.964 281 S CB -0.564 62.521 63.200 -0.192 0.000 0.763 281 S HN 0.702 nan 8.310 nan 0.000 0.512 282 R N 0.072 120.233 120.500 -0.565 0.000 2.285 282 R HA 0.157 4.497 4.340 0.000 0.000 0.213 282 R C -0.278 175.655 176.300 -0.612 0.000 1.068 282 R CA 0.350 56.055 56.100 -0.658 0.000 1.004 282 R CB -0.548 29.198 30.300 -0.923 0.000 0.873 282 R HN 0.466 nan 8.270 nan 0.000 0.467 283 F N 1.013 120.863 119.950 -0.166 0.000 2.425 283 F HA 0.301 4.829 4.527 0.000 0.000 0.331 283 F C 1.204 176.952 175.800 -0.088 0.000 1.085 283 F CA -1.109 56.823 58.000 -0.113 0.000 1.028 283 F CB 1.747 40.684 39.000 -0.105 0.000 1.177 283 F HN -0.157 nan 8.300 nan 0.000 0.487 284 E N 0.647 120.920 120.200 0.122 0.000 2.112 284 E HA -0.019 4.331 4.350 0.000 0.000 0.190 284 E C -0.040 176.564 176.600 0.005 0.000 0.979 284 E CA 0.617 57.037 56.400 0.034 0.000 0.814 284 E CB 0.335 30.045 29.700 0.017 0.000 0.762 284 E HN 0.168 nan 8.360 nan 0.000 0.460 285 L N 1.900 123.115 121.223 -0.012 0.000 2.287 285 L HA 0.429 4.769 4.340 0.000 0.000 0.287 285 L C -0.636 176.229 176.870 -0.009 0.000 1.022 285 L CA -0.435 54.370 54.840 -0.057 0.000 0.814 285 L CB 0.665 42.635 42.059 -0.149 0.000 1.217 285 L HN 0.039 nan 8.230 nan 0.000 0.420 286 I N 1.601 122.181 120.570 0.017 0.000 3.279 286 I HA 0.505 4.676 4.170 0.000 0.000 0.315 286 I C -0.917 175.218 176.117 0.029 0.000 1.225 286 I CA -0.808 60.543 61.300 0.086 0.000 0.947 286 I CB 1.870 39.941 38.000 0.119 0.000 1.293 286 I HN 0.571 nan 8.210 nan 0.000 0.468 287 Q N 1.623 121.434 119.800 0.019 0.000 2.333 287 Q HA 0.613 4.953 4.340 0.000 0.000 0.265 287 Q C -1.483 174.341 176.000 -0.292 0.000 0.989 287 Q CA -0.797 54.876 55.803 -0.217 0.000 0.842 287 Q CB 1.559 30.031 28.738 -0.444 0.000 1.262 287 Q HN 0.671 nan 8.270 nan 0.000 0.451 288 I N 4.727 125.186 120.570 -0.186 0.000 2.421 288 I HA 0.107 4.278 4.170 0.000 0.000 0.291 288 I C -0.419 175.654 176.117 -0.073 0.000 1.089 288 I CA 0.381 61.646 61.300 -0.058 0.000 1.354 288 I CB -0.042 37.963 38.000 0.008 0.000 1.413 288 I HN 0.480 nan 8.210 nan 0.000 0.513 289 F N 3.972 124.026 119.950 0.172 0.000 2.370 289 F HA 0.512 5.039 4.527 0.000 0.000 0.324 289 F C 1.015 177.093 175.800 0.462 0.000 1.116 289 F CA -0.399 57.769 58.000 0.280 0.000 1.123 289 F CB 1.203 40.382 39.000 0.300 0.000 1.238 289 F HN 0.420 nan 8.300 nan 0.000 0.536 290 T N -1.980 112.967 114.554 0.655 0.000 2.912 290 T HA 0.337 4.687 4.350 0.000 0.000 0.288 290 T C 0.585 175.600 174.700 0.524 0.000 1.030 290 T CA -1.068 61.326 62.100 0.489 0.000 1.020 290 T CB 1.745 70.771 68.868 0.263 0.000 1.056 290 T HN 0.570 nan 8.240 nan 0.000 0.480 291 K N 0.263 120.757 120.400 0.156 0.000 2.362 291 K HA -0.173 4.147 4.320 0.000 0.000 0.202 291 K C 1.839 178.573 176.600 0.223 0.000 1.045 291 K CA 1.479 57.793 56.287 0.044 0.000 0.936 291 K CB 0.052 32.418 32.500 -0.223 0.000 0.747 291 K HN 0.758 nan 8.250 nan 0.000 0.467 292 E N 0.689 121.028 120.200 0.231 0.000 2.216 292 E HA -0.117 4.233 4.350 0.000 0.000 0.192 292 E C 1.780 178.552 176.600 0.287 0.000 0.973 292 E CA 0.378 56.909 56.400 0.218 0.000 0.851 292 E CB 0.381 30.171 29.700 0.150 0.000 0.804 292 E HN 0.413 nan 8.360 nan 0.000 0.477 293 E N -0.261 120.156 120.200 0.362 0.000 2.170 293 E HA -0.131 4.219 4.350 0.000 0.000 0.191 293 E C 1.935 178.781 176.600 0.410 0.000 0.981 293 E CA 0.231 56.864 56.400 0.388 0.000 0.830 293 E CB -0.538 29.397 29.700 0.391 0.000 0.775 293 E HN 0.199 nan 8.360 nan 0.000 0.470 294 F N 2.539 122.700 119.950 0.351 0.000 2.126 294 F HA -0.172 4.355 4.527 0.000 0.000 0.299 294 F C 2.338 178.281 175.800 0.238 0.000 1.096 294 F CA 2.075 60.196 58.000 0.202 0.000 1.255 294 F CB 0.080 39.226 39.000 0.243 0.000 0.997 294 F HN 0.016 nan 8.300 nan 0.000 0.479 295 E N -1.333 119.136 120.200 0.449 0.000 2.106 295 E HA -0.311 4.039 4.350 0.000 0.000 0.192 295 E C 2.041 178.769 176.600 0.214 0.000 0.984 295 E CA 1.417 58.004 56.400 0.312 0.000 0.806 295 E CB -0.243 29.621 29.700 0.274 0.000 0.750 295 E HN 0.642 nan 8.360 nan 0.000 0.458 296 H N 0.101 119.244 119.070 0.121 0.000 2.372 296 H HA 0.014 4.570 4.556 0.000 0.000 0.301 296 H C 1.828 177.210 175.328 0.091 0.000 1.065 296 H CA 1.740 57.847 56.048 0.099 0.000 1.364 296 H CB -0.170 29.641 29.762 0.082 0.000 1.406 296 H HN 0.044 nan 8.280 nan 0.000 0.521 297 N N -0.612 117.959 118.700 -0.217 0.000 2.519 297 N HA -0.090 4.650 4.740 0.000 0.000 0.186 297 N C -0.011 175.051 175.510 -0.747 0.000 1.062 297 N CA 0.975 53.720 53.050 -0.508 0.000 0.910 297 N CB -0.124 37.922 38.487 -0.736 0.000 0.958 297 N HN 0.433 nan 8.380 nan 0.000 0.445 298 F N -1.431 118.444 119.950 -0.125 0.000 2.915 298 F HA 0.423 4.951 4.527 0.000 0.000 0.347 298 F C -0.270 175.448 175.800 -0.137 0.000 1.104 298 F CA -0.399 57.490 58.000 -0.185 0.000 1.126 298 F CB 0.949 39.656 39.000 -0.490 0.000 1.145 298 F HN -0.173 nan 8.300 nan 0.000 0.541 299 I N 0.541 121.126 120.570 0.024 0.000 2.476 299 I HA 0.430 4.600 4.170 0.000 0.000 0.281 299 I C 0.473 176.564 176.117 -0.043 0.000 1.040 299 I CA -0.680 60.606 61.300 -0.022 0.000 1.094 299 I CB 1.295 39.309 38.000 0.023 0.000 1.219 299 I HN 0.035 nan 8.210 nan 0.000 0.450 300 G N 4.116 112.825 108.800 -0.152 0.000 2.599 300 G HA2 0.189 4.149 3.960 0.000 0.000 0.264 300 G HA3 0.189 4.149 3.960 0.000 0.000 0.264 300 G C -0.205 174.655 174.900 -0.066 0.000 1.200 300 G CA -0.347 44.665 45.100 -0.146 0.000 0.896 300 G HN 0.643 nan 8.290 nan 0.000 0.536 301 E N -0.343 119.847 120.200 -0.016 0.000 2.508 301 E HA -0.068 4.282 4.350 0.000 0.000 0.266 301 E C 1.127 177.706 176.600 -0.034 0.000 1.010 301 E CA 0.096 56.498 56.400 0.003 0.000 0.955 301 E CB 0.586 30.299 29.700 0.021 0.000 0.946 301 E HN 0.556 nan 8.360 nan 0.000 0.454 302 E N 2.053 122.243 120.200 -0.016 0.000 1.928 302 E HA -0.186 4.164 4.350 0.000 0.000 0.215 302 E C 0.121 176.698 176.600 -0.037 0.000 0.964 302 E CA 1.922 58.306 56.400 -0.026 0.000 0.882 302 E CB -0.268 29.427 29.700 -0.008 0.000 0.814 302 E HN 0.412 nan 8.360 nan 0.000 0.565 303 S N 0.883 116.570 115.700 -0.022 0.000 3.919 303 S HA 0.321 4.792 4.470 0.000 0.000 0.245 303 S C -0.128 174.459 174.600 -0.023 0.000 1.344 303 S CA -0.454 57.733 58.200 -0.021 0.000 0.896 303 S CB -0.820 62.374 63.200 -0.009 0.000 1.557 303 S HN 0.264 nan 8.310 nan 0.000 0.468 304 L N 3.441 124.639 121.223 -0.041 0.000 2.295 304 L HA 0.530 4.870 4.340 0.000 0.000 0.285 304 L C -1.959 174.891 176.870 -0.034 0.000 1.035 304 L CA -2.319 52.498 54.840 -0.039 0.000 0.806 304 L CB 1.049 43.071 42.059 -0.063 0.000 1.214 304 L HN 0.319 nan 8.230 nan 0.000 0.426 305 P HA 0.012 nan 4.420 nan 0.000 0.271 305 P C 0.681 177.985 177.300 0.007 0.000 1.216 305 P CA -0.545 62.553 63.100 -0.002 0.000 0.776 305 P CB 1.279 32.981 31.700 0.005 0.000 0.881 306 L N 3.191 124.428 121.223 0.023 0.000 2.064 306 L HA -0.249 4.091 4.340 0.000 0.000 0.216 306 L C 1.867 178.795 176.870 0.097 0.000 1.077 306 L CA 2.494 57.374 54.840 0.066 0.000 0.766 306 L CB -1.146 40.964 42.059 0.086 0.000 0.890 306 L HN 0.562 nan 8.230 nan 0.000 0.435 307 D N -1.152 119.284 120.400 0.060 0.000 2.310 307 D HA -0.221 4.419 4.640 0.000 0.000 0.212 307 D C 1.310 177.638 176.300 0.047 0.000 0.965 307 D CA 1.221 55.251 54.000 0.051 0.000 0.879 307 D CB -0.132 40.682 40.800 0.024 0.000 0.921 307 D HN 0.515 nan 8.370 nan 0.000 0.510 308 K N -0.142 120.281 120.400 0.038 0.000 2.374 308 K HA 0.097 4.417 4.320 0.000 0.000 0.202 308 K C 0.879 177.495 176.600 0.026 0.000 1.040 308 K CA -0.392 55.910 56.287 0.025 0.000 1.085 308 K CB 0.922 33.425 32.500 0.006 0.000 0.873 308 K HN 0.131 nan 8.250 nan 0.000 0.539 309 Q N 1.045 120.864 119.800 0.032 0.000 2.432 309 Q HA 0.023 4.363 4.340 0.000 0.000 0.264 309 Q C 0.506 176.526 176.000 0.034 0.000 1.035 309 Q CA 0.033 55.800 55.803 -0.060 0.000 0.908 309 Q CB 0.970 29.579 28.738 -0.215 0.000 1.280 309 Q HN -0.049 nan 8.270 nan 0.000 0.455 310 V N 2.512 122.345 119.914 -0.135 0.000 3.001 310 V HA 0.154 4.275 4.120 0.000 0.000 0.228 310 V C 0.441 176.405 176.094 -0.218 0.000 1.204 310 V CA -0.097 62.137 62.300 -0.110 0.000 1.247 310 V CB 0.452 32.124 31.823 -0.252 0.000 1.093 310 V HN 0.671 nan 8.190 nan 0.000 0.504 311 I N 0.896 121.106 120.570 -0.600 0.000 2.428 311 I HA 0.431 4.602 4.170 0.000 0.000 0.296 311 I C -1.399 174.455 176.117 -0.437 0.000 0.985 311 I CA -0.122 60.869 61.300 -0.516 0.000 1.260 311 I CB 1.318 38.849 38.000 -0.781 0.000 1.389 311 I HN 0.119 nan 8.210 nan 0.000 0.484 312 F N 4.628 124.355 119.950 -0.372 0.000 2.499 312 F HA 0.355 4.882 4.527 0.000 0.000 0.333 312 F C 0.173 175.659 175.800 -0.523 0.000 1.138 312 F CA -0.406 57.245 58.000 -0.583 0.000 0.945 312 F CB 1.752 40.115 39.000 -1.062 0.000 1.181 312 F HN 0.218 nan 8.300 nan 0.000 0.435 313 S N 3.179 118.603 115.700 -0.460 0.000 2.500 313 S HA 0.755 5.225 4.470 0.000 0.000 0.301 313 S C -1.354 172.913 174.600 -0.555 0.000 1.092 313 S CA -0.712 57.331 58.200 -0.261 0.000 1.030 313 S CB 1.261 64.463 63.200 0.004 0.000 1.031 313 S HN 0.456 nan 8.310 nan 0.000 0.483 314 Y N 0.232 120.519 120.300 -0.022 0.000 2.634 314 Y HA 0.813 5.363 4.550 0.000 0.000 0.340 314 Y C -0.216 175.582 175.900 -0.171 0.000 1.058 314 Y CA -0.977 57.025 58.100 -0.165 0.000 1.081 314 Y CB 1.601 39.844 38.460 -0.360 0.000 1.295 314 Y HN 0.409 nan 8.280 nan 0.000 0.487 315 V N 0.932 120.847 119.914 0.002 0.000 3.077 315 V HA 0.418 4.539 4.120 0.000 0.000 0.299 315 V C -1.585 174.485 176.094 -0.039 0.000 1.276 315 V CA -0.925 61.374 62.300 -0.002 0.000 0.993 315 V CB 2.601 34.453 31.823 0.048 0.000 1.076 315 V HN 0.459 nan 8.190 nan 0.000 0.434 316 V N 3.365 123.258 119.914 -0.035 0.000 2.293 316 V HA 0.415 4.535 4.120 0.000 0.000 0.275 316 V C 0.016 176.108 176.094 -0.004 0.000 1.021 316 V CA -0.438 61.848 62.300 -0.023 0.000 0.815 316 V CB 1.307 33.114 31.823 -0.028 0.000 1.025 316 V HN 0.877 nan 8.190 nan 0.000 0.448 317 E N 4.205 124.407 120.200 0.003 0.000 2.227 317 E HA 0.324 4.674 4.350 0.000 0.000 0.282 317 E C -0.492 176.111 176.600 0.005 0.000 1.015 317 E CA -0.665 55.739 56.400 0.006 0.000 0.823 317 E CB 0.905 30.610 29.700 0.009 0.000 1.081 317 E HN 0.562 nan 8.360 nan 0.000 0.396 318 Q N 3.478 123.281 119.800 0.004 0.000 2.256 318 Q HA 0.169 4.510 4.340 0.000 0.000 0.232 318 Q C -1.743 174.260 176.000 0.005 0.000 0.965 318 Q CA -1.871 53.934 55.803 0.004 0.000 0.908 318 Q CB 0.678 29.418 28.738 0.003 0.000 1.209 318 Q HN 0.475 nan 8.270 nan 0.000 0.489 319 P HA -0.168 nan 4.420 nan 0.000 0.218 319 P C 0.549 177.852 177.300 0.005 0.000 1.146 319 P CA 1.404 64.507 63.100 0.005 0.000 0.813 319 P CB 0.186 31.889 31.700 0.005 0.000 0.778 320 D N -1.880 118.523 120.400 0.005 0.000 2.340 320 D HA 0.038 4.678 4.640 0.000 0.000 0.220 320 D C 1.333 177.636 176.300 0.006 0.000 1.039 320 D CA 0.771 54.775 54.000 0.005 0.000 0.866 320 D CB -0.626 40.177 40.800 0.006 0.000 0.913 320 D HN 0.232 nan 8.370 nan 0.000 0.523 321 G N 0.951 109.755 108.800 0.006 0.000 2.175 321 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 321 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 321 G C 0.160 175.064 174.900 0.007 0.000 0.982 321 G CA 0.081 45.185 45.100 0.006 0.000 0.641 321 G HN 0.494 nan 8.290 nan 0.000 0.527 322 K N 0.664 121.068 120.400 0.008 0.000 2.349 322 K HA 0.502 4.822 4.320 0.000 0.000 0.288 322 K C 0.277 176.881 176.600 0.008 0.000 1.058 322 K CA -0.499 55.793 56.287 0.010 0.000 0.953 322 K CB 0.111 32.617 32.500 0.011 0.000 0.997 322 K HN 0.253 nan 8.250 nan 0.000 0.477 323 I N 4.722 125.298 120.570 0.010 0.000 2.287 323 I HA 0.020 4.190 4.170 0.000 0.000 0.290 323 I C 1.095 177.219 176.117 0.012 0.000 1.069 323 I CA -0.192 61.114 61.300 0.011 0.000 1.237 323 I CB 1.417 39.423 38.000 0.011 0.000 1.418 323 I HN 0.724 nan 8.210 nan 0.000 0.481 324 T N 3.476 118.028 114.554 -0.003 0.000 2.937 324 T HA 0.023 4.373 4.350 0.000 0.000 0.260 324 T C 0.094 174.778 174.700 -0.028 0.000 1.051 324 T CA 0.889 62.969 62.100 -0.033 0.000 1.141 324 T CB -0.064 68.775 68.868 -0.047 0.000 0.879 324 T HN 0.571 nan 8.240 nan 0.000 0.459 325 D N -0.411 119.992 120.400 0.005 0.000 2.527 325 D HA 0.598 5.238 4.640 0.000 0.000 0.233 325 D C -1.156 175.195 176.300 0.085 0.000 1.063 325 D CA -0.632 53.384 54.000 0.027 0.000 0.880 325 D CB 1.942 42.741 40.800 -0.002 0.000 1.457 325 D HN 0.219 nan 8.370 nan 0.000 0.475 326 F N 2.158 122.062 119.950 -0.077 0.000 2.623 326 F HA 0.563 5.090 4.527 0.000 0.000 0.323 326 F C -2.194 173.618 175.800 0.019 0.000 1.158 326 F CA -0.871 57.052 58.000 -0.129 0.000 1.030 326 F CB 0.877 39.828 39.000 -0.081 0.000 1.280 326 F HN 0.409 nan 8.300 nan 0.000 0.474 327 F N 2.468 122.096 119.950 -0.537 0.000 2.675 327 F HA 0.926 5.453 4.527 0.000 0.000 0.324 327 F C -1.196 174.378 175.800 -0.376 0.000 1.106 327 F CA -0.858 56.819 58.000 -0.538 0.000 0.970 327 F CB 1.853 40.772 39.000 -0.136 0.000 1.385 327 F HN 0.605 nan 8.300 nan 0.000 0.489 328 S N 0.638 116.532 115.700 0.323 0.000 2.565 328 S HA 0.841 5.311 4.470 0.000 0.000 0.269 328 S C -1.471 173.508 174.600 0.632 0.000 1.153 328 S CA -0.808 57.631 58.200 0.398 0.000 0.835 328 S CB 2.017 65.407 63.200 0.318 0.000 1.122 328 S HN 1.348 nan 8.310 nan 0.000 0.462 329 F N -1.014 119.285 119.950 0.582 0.000 2.645 329 F HA 0.876 5.403 4.527 0.000 0.000 0.310 329 F C -1.196 174.881 175.800 0.462 0.000 1.102 329 F CA -1.531 56.755 58.000 0.476 0.000 0.952 329 F CB 0.656 39.895 39.000 0.399 0.000 1.326 329 F HN 0.841 nan 8.300 nan 0.000 0.456 330 Y N -0.523 120.015 120.300 0.397 0.000 2.562 330 Y HA 0.785 5.335 4.550 0.000 0.000 0.343 330 Y C -0.696 175.397 175.900 0.322 0.000 1.025 330 Y CA -1.443 56.792 58.100 0.226 0.000 1.082 330 Y CB 1.627 40.054 38.460 -0.055 0.000 1.264 330 Y HN 0.831 nan 8.280 nan 0.000 0.478 331 S N 3.396 119.305 115.700 0.347 0.000 2.462 331 S HA 0.629 5.099 4.470 0.000 0.000 0.294 331 S C -1.156 173.611 174.600 0.279 0.000 1.144 331 S CA -0.709 57.628 58.200 0.228 0.000 1.088 331 S CB 0.363 63.713 63.200 0.251 0.000 1.009 331 S HN 0.813 nan 8.310 nan 0.000 0.484 332 L N 7.164 128.461 121.223 0.123 0.000 2.564 332 L HA 0.424 4.764 4.340 0.000 0.000 0.259 332 L C -2.652 174.112 176.870 -0.176 0.000 1.101 332 L CA -1.399 53.421 54.840 -0.033 0.000 0.900 332 L CB 2.144 44.210 42.059 0.011 0.000 1.110 332 L HN 0.530 nan 8.230 nan 0.000 0.468 333 P HA 0.272 nan 4.420 nan 0.000 0.279 333 P C -0.790 176.380 177.300 -0.216 0.000 1.252 333 P CA -0.121 62.809 63.100 -0.282 0.000 0.811 333 P CB 0.915 32.511 31.700 -0.173 0.000 1.035 334 F N -0.493 119.304 119.950 -0.254 0.000 2.377 334 F HA 0.248 4.775 4.527 0.000 0.000 0.328 334 F C 1.240 176.954 175.800 -0.144 0.000 1.094 334 F CA -0.620 57.251 58.000 -0.215 0.000 1.093 334 F CB 1.217 40.081 39.000 -0.227 0.000 1.214 334 F HN 0.068 nan 8.300 nan 0.000 0.518 335 T N 4.198 118.839 114.554 0.146 0.000 2.806 335 T HA 0.341 4.691 4.350 0.000 0.000 0.290 335 T C -0.116 174.624 174.700 0.067 0.000 0.966 335 T CA -0.442 61.696 62.100 0.063 0.000 1.060 335 T CB 0.649 69.546 68.868 0.049 0.000 0.927 335 T HN 0.125 nan 8.240 nan 0.000 0.485 336 I N 4.442 125.025 120.570 0.022 0.000 2.336 336 I HA 0.296 4.466 4.170 0.000 0.000 0.292 336 I C 0.799 176.930 176.117 0.023 0.000 0.991 336 I CA -0.491 60.820 61.300 0.018 0.000 1.227 336 I CB 0.932 38.902 38.000 -0.050 0.000 1.366 336 I HN 0.599 nan 8.210 nan 0.000 0.466 337 L N 5.145 126.386 121.223 0.031 0.000 2.185 337 L HA 0.140 4.480 4.340 0.000 0.000 0.202 337 L C 0.919 177.794 176.870 0.008 0.000 1.234 337 L CA 0.342 55.190 54.840 0.013 0.000 1.175 337 L CB -0.321 41.738 42.059 0.000 0.000 1.136 337 L HN 0.537 nan 8.230 nan 0.000 0.643 338 N N 1.307 120.012 118.700 0.007 0.000 3.058 338 N HA -0.044 4.696 4.740 0.000 0.000 0.317 338 N C -0.742 174.766 175.510 -0.004 0.000 1.266 338 N CA 0.003 53.053 53.050 -0.001 0.000 1.145 338 N CB -0.510 37.976 38.487 -0.002 0.000 1.426 338 N HN 0.239 nan 8.380 nan 0.000 0.561 339 N N -1.020 117.677 118.700 -0.006 0.000 2.397 339 N HA 0.107 4.848 4.740 0.000 0.000 0.291 339 N C 0.713 176.200 175.510 -0.038 0.000 1.065 339 N CA -0.573 52.469 53.050 -0.014 0.000 0.884 339 N CB 1.102 39.597 38.487 0.014 0.000 1.551 339 N HN 0.067 nan 8.380 nan 0.000 0.487 340 T N -0.022 114.494 114.554 -0.063 0.000 3.085 340 T HA 0.056 4.407 4.350 0.000 0.000 0.263 340 T C 1.317 175.934 174.700 -0.138 0.000 1.127 340 T CA 0.867 62.918 62.100 -0.082 0.000 1.103 340 T CB 0.067 68.891 68.868 -0.074 0.000 0.921 340 T HN 0.434 nan 8.240 nan 0.000 0.510 341 K N -0.422 119.851 120.400 -0.212 0.000 2.172 341 K HA 0.216 4.536 4.320 0.000 0.000 0.203 341 K C -0.536 175.749 176.600 -0.526 0.000 1.040 341 K CA 0.230 56.252 56.287 -0.442 0.000 0.974 341 K CB 0.407 32.516 32.500 -0.651 0.000 0.857 341 K HN 0.411 nan 8.250 nan 0.000 0.464 342 Y N 0.887 121.139 120.300 -0.079 0.000 2.352 342 Y HA 0.189 4.739 4.550 0.000 0.000 0.339 342 Y C 0.637 176.486 175.900 -0.085 0.000 0.992 342 Y CA -0.790 57.255 58.100 -0.093 0.000 1.100 342 Y CB 1.691 40.074 38.460 -0.129 0.000 1.192 342 Y HN -0.009 nan 8.280 nan 0.000 0.458 343 K N -0.431 120.010 120.400 0.068 0.000 2.354 343 K HA 0.242 4.562 4.320 0.000 0.000 0.194 343 K C -1.043 175.560 176.600 0.005 0.000 1.038 343 K CA 0.378 56.678 56.287 0.020 0.000 1.052 343 K CB 0.387 32.889 32.500 0.004 0.000 0.861 343 K HN 0.680 nan 8.250 nan 0.000 0.535 344 D N -0.122 120.271 120.400 -0.011 0.000 2.665 344 D HA 0.368 5.008 4.640 0.000 0.000 0.287 344 D C -1.679 174.534 176.300 -0.145 0.000 1.266 344 D CA -0.745 53.220 54.000 -0.059 0.000 0.830 344 D CB 1.132 41.905 40.800 -0.045 0.000 1.356 344 D HN 0.006 nan 8.370 nan 0.000 0.437 345 L N 0.238 121.343 121.223 -0.197 0.000 2.439 345 L HA 0.711 5.051 4.340 0.000 0.000 0.270 345 L C -0.195 176.488 176.870 -0.313 0.000 0.972 345 L CA -0.216 54.431 54.840 -0.321 0.000 0.836 345 L CB 1.958 43.719 42.059 -0.496 0.000 1.255 345 L HN 0.714 nan 8.230 nan 0.000 0.404 346 G N 6.129 114.756 108.800 -0.289 0.000 2.335 346 G HA2 0.441 4.401 3.960 0.000 0.000 0.268 346 G HA3 0.441 4.401 3.960 0.000 0.000 0.268 346 G C -0.415 174.275 174.900 -0.349 0.000 1.228 346 G CA -0.147 44.794 45.100 -0.266 0.000 0.968 346 G HN 0.569 nan 8.290 nan 0.000 0.459 347 I N 2.417 122.752 120.570 -0.392 0.000 2.355 347 I HA 0.453 4.623 4.170 0.000 0.000 0.288 347 I C 0.616 176.461 176.117 -0.453 0.000 0.999 347 I CA -0.766 60.208 61.300 -0.543 0.000 1.163 347 I CB 2.190 39.708 38.000 -0.804 0.000 1.316 347 I HN 0.465 nan 8.210 nan 0.000 0.454 348 G N 5.871 114.397 108.800 -0.456 0.000 2.502 348 G HA2 0.588 4.549 3.960 0.000 0.000 0.311 348 G HA3 0.588 4.549 3.960 0.000 0.000 0.311 348 G C -1.233 173.272 174.900 -0.657 0.000 1.270 348 G CA -0.285 44.619 45.100 -0.327 0.000 0.948 348 G HN 0.358 nan 8.290 nan 0.000 0.487 349 Y N 1.701 121.595 120.300 -0.676 0.000 2.323 349 Y HA 0.421 4.972 4.550 0.000 0.000 0.331 349 Y C 0.470 176.076 175.900 -0.490 0.000 1.092 349 Y CA -1.236 56.460 58.100 -0.672 0.000 1.150 349 Y CB 1.667 39.718 38.460 -0.680 0.000 1.200 349 Y HN 0.459 nan 8.280 nan 0.000 0.472 350 L N 3.603 124.622 121.223 -0.339 0.000 2.461 350 L HA 0.083 4.423 4.340 0.000 0.000 0.272 350 L C -0.658 176.451 176.870 0.398 0.000 1.197 350 L CA 0.180 55.025 54.840 0.008 0.000 0.836 350 L CB -0.042 41.982 42.059 -0.059 0.000 1.105 350 L HN 0.656 nan 8.230 nan 0.000 0.477 351 Y N 2.926 123.466 120.300 0.400 0.000 3.310 351 Y HA 0.396 4.946 4.550 0.000 0.000 0.309 351 Y C -0.586 175.521 175.900 0.346 0.000 1.629 351 Y CA -1.443 56.909 58.100 0.419 0.000 0.862 351 Y CB 0.051 38.860 38.460 0.582 0.000 1.296 351 Y HN 0.472 nan 8.280 nan 0.000 0.737 352 Y N 1.194 121.722 120.300 0.380 0.000 2.301 352 Y HA 0.368 4.919 4.550 0.000 0.000 0.328 352 Y C -0.553 175.371 175.900 0.040 0.000 1.242 352 Y CA 0.354 58.559 58.100 0.175 0.000 1.323 352 Y CB 0.338 38.779 38.460 -0.031 0.000 1.266 352 Y HN 0.308 nan 8.280 nan 0.000 0.527 353 Y N -1.018 119.404 120.300 0.203 0.000 2.689 353 Y HA 0.893 5.443 4.550 0.000 0.000 0.333 353 Y C -1.642 174.428 175.900 0.283 0.000 1.208 353 Y CA -1.849 56.224 58.100 -0.046 0.000 1.055 353 Y CB 0.997 39.475 38.460 0.030 0.000 1.304 353 Y HN 0.677 nan 8.280 nan 0.000 0.455 354 A N 0.963 123.927 122.820 0.240 0.000 2.589 354 A HA 0.754 5.074 4.320 0.000 0.000 0.296 354 A C -1.320 176.198 177.584 -0.110 0.000 1.062 354 A CA -0.188 51.782 52.037 -0.112 0.000 0.686 354 A CB 1.686 20.960 19.000 0.457 0.000 1.282 354 A HN 1.268 nan 8.150 nan 0.000 0.404 355 T N -0.172 114.151 114.554 -0.385 0.000 2.982 355 T HA 0.462 4.812 4.350 0.000 0.000 0.321 355 T C -0.237 174.201 174.700 -0.437 0.000 1.229 355 T CA 0.303 62.268 62.100 -0.225 0.000 1.044 355 T CB 1.476 70.281 68.868 -0.105 0.000 1.184 355 T HN 0.906 nan 8.240 nan 0.000 0.477 356 D N 2.984 123.008 120.400 -0.628 0.000 2.347 356 D HA 0.108 4.748 4.640 0.000 0.000 0.213 356 D C 1.979 177.815 176.300 -0.774 0.000 0.985 356 D CA 1.019 54.167 54.000 -1.420 0.000 0.879 356 D CB -0.396 39.898 40.800 -0.844 0.000 0.919 356 D HN 0.627 nan 8.370 nan 0.000 0.526 357 A N 1.949 124.591 122.820 -0.296 0.000 1.957 357 A HA -0.272 4.048 4.320 0.000 0.000 0.224 357 A C 1.483 179.131 177.584 0.107 0.000 1.287 357 A CA 2.356 54.364 52.037 -0.048 0.000 0.682 357 A CB -0.821 18.188 19.000 0.016 0.000 0.833 357 A HN 0.536 nan 8.150 nan 0.000 0.482 358 D N -2.240 118.268 120.400 0.179 0.000 2.895 358 D HA 0.265 4.905 4.640 0.000 0.000 0.258 358 D C 0.523 177.181 176.300 0.596 0.000 1.311 358 D CA -0.449 53.791 54.000 0.401 0.000 0.843 358 D CB -0.822 40.136 40.800 0.264 0.000 1.055 358 D HN 0.593 nan 8.370 nan 0.000 0.486 359 F N 0.157 120.217 119.950 0.184 0.000 2.619 359 F HA 0.016 4.543 4.527 0.000 0.000 0.293 359 F C 1.933 177.764 175.800 0.051 0.000 1.119 359 F CA -0.257 57.807 58.000 0.106 0.000 1.445 359 F CB 0.473 39.519 39.000 0.076 0.000 1.119 359 F HN -0.046 nan 8.300 nan 0.000 0.573 360 Q N 0.268 120.177 119.800 0.182 0.000 2.515 360 Q HA 0.027 4.367 4.340 0.000 0.000 0.212 360 Q C -0.485 175.308 176.000 -0.345 0.000 0.970 360 Q CA 0.731 56.449 55.803 -0.142 0.000 0.941 360 Q CB -0.346 28.197 28.738 -0.324 0.000 0.998 360 Q HN 0.291 nan 8.270 nan 0.000 0.518 361 F N 0.645 120.646 119.950 0.084 0.000 2.507 361 F HA 0.239 4.766 4.527 0.000 0.000 0.327 361 F C 1.506 177.323 175.800 0.028 0.000 1.068 361 F CA -0.995 57.036 58.000 0.051 0.000 0.965 361 F CB 1.119 40.149 39.000 0.050 0.000 1.192 361 F HN -0.267 nan 8.300 nan 0.000 0.476 362 K N 0.028 120.558 120.400 0.217 0.000 1.980 362 K HA -0.014 4.306 4.320 0.000 0.000 0.208 362 K C -0.053 176.600 176.600 0.088 0.000 1.043 362 K CA 1.036 57.389 56.287 0.110 0.000 0.938 362 K CB -0.291 32.263 32.500 0.090 0.000 0.724 362 K HN 0.518 nan 8.250 nan 0.000 0.438 363 D N 0.068 120.529 120.400 0.101 0.000 2.181 363 D HA 0.183 4.823 4.640 0.000 0.000 0.248 363 D C 0.822 177.122 176.300 0.001 0.000 1.020 363 D CA -0.531 53.506 54.000 0.062 0.000 0.891 363 D CB 1.845 42.704 40.800 0.098 0.000 1.187 363 D HN -0.021 nan 8.370 nan 0.000 0.443 364 R N 1.778 122.205 120.500 -0.121 0.000 2.081 364 R HA -0.054 4.286 4.340 0.000 0.000 0.235 364 R C 0.960 177.002 176.300 -0.429 0.000 1.131 364 R CA 1.134 57.008 56.100 -0.377 0.000 0.960 364 R CB -0.102 29.755 30.300 -0.738 0.000 0.856 364 R HN 0.477 nan 8.270 nan 0.000 0.436 365 F N 0.729 120.672 119.950 -0.011 0.000 2.663 365 F HA 0.113 4.640 4.527 0.000 0.000 0.299 365 F C 0.312 176.095 175.800 -0.029 0.000 1.143 365 F CA -0.575 57.416 58.000 -0.016 0.000 1.387 365 F CB -0.076 38.920 39.000 -0.007 0.000 1.019 365 F HN -0.133 nan 8.300 nan 0.000 0.523 366 D N 2.192 122.621 120.400 0.048 0.000 2.382 366 D HA 0.021 4.661 4.640 0.000 0.000 0.259 366 D C -1.556 174.708 176.300 -0.061 0.000 1.224 366 D CA -2.001 52.000 54.000 0.002 0.000 0.894 366 D CB 1.351 42.139 40.800 -0.021 0.000 1.127 366 D HN 0.001 nan 8.370 nan 0.000 0.487 367 P HA -0.220 nan 4.420 nan 0.000 0.218 367 P C 1.011 178.266 177.300 -0.076 0.000 1.152 367 P CA 2.025 65.112 63.100 -0.022 0.000 0.857 367 P CB 0.075 31.777 31.700 0.005 0.000 0.787 368 K N -1.697 118.631 120.400 -0.119 0.000 2.262 368 K HA 0.235 4.555 4.320 0.000 0.000 0.200 368 K C 2.008 178.304 176.600 -0.507 0.000 1.049 368 K CA 0.903 57.090 56.287 -0.168 0.000 0.979 368 K CB -0.585 31.903 32.500 -0.021 0.000 0.773 368 K HN -0.049 nan 8.250 nan 0.000 0.474 369 A N 2.245 124.571 122.820 -0.824 0.000 1.832 369 A HA -0.087 4.233 4.320 0.000 0.000 0.214 369 A C 2.276 179.535 177.584 -0.541 0.000 1.204 369 A CA 2.004 53.232 52.037 -1.348 0.000 0.606 369 A CB -1.339 17.088 19.000 -0.954 0.000 0.849 369 A HN 0.324 nan 8.150 nan 0.000 0.445 370 T N 0.003 114.383 114.554 -0.290 0.000 2.714 370 T HA -0.249 4.102 4.350 0.000 0.000 0.268 370 T C 1.965 176.617 174.700 -0.079 0.000 1.036 370 T CA 2.135 64.161 62.100 -0.122 0.000 1.148 370 T CB -0.274 68.564 68.868 -0.049 0.000 0.856 370 T HN 0.490 nan 8.240 nan 0.000 0.462 371 K N 1.168 121.503 120.400 -0.108 0.000 2.020 371 K HA -0.029 4.292 4.320 0.000 0.000 0.212 371 K C 2.326 178.912 176.600 -0.023 0.000 1.050 371 K CA 1.507 57.764 56.287 -0.051 0.000 0.929 371 K CB -0.574 31.895 32.500 -0.052 0.000 0.714 371 K HN 0.328 nan 8.250 nan 0.000 0.443 372 A N 0.284 123.078 122.820 -0.043 0.000 2.014 372 A HA -0.057 4.264 4.320 0.000 0.000 0.218 372 A C 2.104 179.715 177.584 0.046 0.000 1.163 372 A CA 0.939 52.994 52.037 0.030 0.000 0.652 372 A CB -0.443 18.622 19.000 0.109 0.000 0.808 372 A HN 0.351 nan 8.150 nan 0.000 0.449 373 L N -0.678 120.565 121.223 0.034 0.000 2.044 373 L HA -0.138 4.202 4.340 0.000 0.000 0.205 373 L C 2.575 179.507 176.870 0.102 0.000 1.075 373 L CA 2.038 56.929 54.840 0.085 0.000 0.747 373 L CB -0.395 41.724 42.059 0.099 0.000 0.903 373 L HN 0.501 nan 8.230 nan 0.000 0.435 374 K N -0.882 119.570 120.400 0.087 0.000 2.009 374 K HA -0.261 4.059 4.320 0.000 0.000 0.210 374 K C 1.999 178.649 176.600 0.085 0.000 1.049 374 K CA 2.217 58.569 56.287 0.109 0.000 0.929 374 K CB -0.228 32.321 32.500 0.082 0.000 0.714 374 K HN 0.186 nan 8.250 nan 0.000 0.440 375 T N -0.129 114.456 114.554 0.052 0.000 2.915 375 T HA -0.108 4.243 4.350 0.000 0.000 0.269 375 T C 1.863 176.576 174.700 0.021 0.000 1.071 375 T CA 1.317 63.435 62.100 0.030 0.000 1.132 375 T CB -0.110 68.770 68.868 0.020 0.000 0.878 375 T HN 0.225 nan 8.240 nan 0.000 0.479 376 R N 0.270 120.789 120.500 0.032 0.000 2.075 376 R HA 0.252 4.593 4.340 0.000 0.000 0.226 376 R C 2.364 178.664 176.300 -0.001 0.000 1.114 376 R CA 1.187 57.300 56.100 0.022 0.000 0.972 376 R CB -0.696 29.623 30.300 0.031 0.000 0.869 376 R HN 0.406 nan 8.270 nan 0.000 0.437 377 L N -0.669 120.558 121.223 0.007 0.000 2.093 377 L HA -0.190 4.150 4.340 0.000 0.000 0.208 377 L C 2.378 179.118 176.870 -0.216 0.000 1.085 377 L CA 1.028 55.807 54.840 -0.102 0.000 0.755 377 L CB -0.414 41.671 42.059 0.043 0.000 0.904 377 L HN 0.317 nan 8.230 nan 0.000 0.435 378 C N 0.096 119.369 119.300 -0.045 0.000 2.413 378 C HA -0.160 4.300 4.460 0.000 0.000 0.276 378 C C 2.664 177.628 174.990 -0.044 0.000 1.248 378 C CA 0.862 59.872 59.018 -0.015 0.000 1.742 378 C CB -0.658 27.103 27.740 0.036 0.000 2.017 378 C HN 0.513 nan 8.230 nan 0.000 0.481 379 E N 0.204 120.381 120.200 -0.040 0.000 2.072 379 E HA -0.118 4.232 4.350 0.000 0.000 0.190 379 E C 2.170 178.779 176.600 0.014 0.000 0.982 379 E CA 0.844 57.237 56.400 -0.012 0.000 0.803 379 E CB -0.142 29.554 29.700 -0.007 0.000 0.755 379 E HN 0.581 nan 8.360 nan 0.000 0.453 380 L N 0.825 122.031 121.223 -0.029 0.000 1.961 380 L HA -0.188 4.152 4.340 0.000 0.000 0.210 380 L C 2.220 178.947 176.870 -0.239 0.000 1.072 380 L CA 0.831 55.682 54.840 0.019 0.000 0.749 380 L CB -0.307 41.786 42.059 0.057 0.000 0.889 380 L HN 0.241 nan 8.230 nan 0.000 0.432 381 I N -1.356 118.925 120.570 -0.481 0.000 3.001 381 I HA -0.249 3.921 4.170 0.000 0.000 0.268 381 I C 2.262 178.173 176.117 -0.345 0.000 1.267 381 I CA 0.989 61.897 61.300 -0.654 0.000 1.472 381 I CB -1.432 35.937 38.000 -1.052 0.000 1.089 381 I HN 0.282 nan 8.210 nan 0.000 0.468 382 Y N 2.787 122.910 120.300 -0.295 0.000 2.114 382 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 382 Y C 2.163 177.905 175.900 -0.263 0.000 1.143 382 Y CA 1.885 59.858 58.100 -0.212 0.000 1.135 382 Y CB -0.170 38.208 38.460 -0.137 0.000 0.980 382 Y HN 0.184 nan 8.280 nan 0.000 0.499 383 D N 0.027 120.308 120.400 -0.198 0.000 2.144 383 D HA -0.172 4.468 4.640 0.000 0.000 0.199 383 D C 2.311 178.372 176.300 -0.399 0.000 0.984 383 D CA 1.378 55.231 54.000 -0.245 0.000 0.834 383 D CB -0.756 40.033 40.800 -0.018 0.000 0.955 383 D HN 0.464 nan 8.370 nan 0.000 0.465 384 A N 0.518 122.981 122.820 -0.595 0.000 1.892 384 A HA -0.253 4.067 4.320 0.000 0.000 0.218 384 A C 2.535 179.530 177.584 -0.982 0.000 1.188 384 A CA 1.641 53.226 52.037 -0.752 0.000 0.631 384 A CB -1.112 17.324 19.000 -0.940 0.000 0.822 384 A HN 0.376 nan 8.150 nan 0.000 0.447 385 C N -1.277 117.419 119.300 -1.007 0.000 2.432 385 C HA -0.096 4.364 4.460 0.000 0.000 0.277 385 C C 2.531 177.022 174.990 -0.830 0.000 1.249 385 C CA 1.027 59.372 59.018 -1.122 0.000 1.725 385 C CB -1.426 25.847 27.740 -0.778 0.000 2.028 385 C HN 0.623 nan 8.230 nan 0.000 0.477 386 I N 0.617 120.786 120.570 -0.668 0.000 2.208 386 I HA -0.211 3.959 4.170 0.000 0.000 0.245 386 I C 2.277 178.171 176.117 -0.372 0.000 1.097 386 I CA 1.672 62.680 61.300 -0.486 0.000 1.363 386 I CB -0.339 37.407 38.000 -0.424 0.000 1.051 386 I HN 0.291 nan 8.210 nan 0.000 0.413 387 L N -0.528 120.479 121.223 -0.359 0.000 2.156 387 L HA -0.135 4.205 4.340 0.000 0.000 0.208 387 L C 2.630 179.400 176.870 -0.168 0.000 1.095 387 L CA 1.125 55.874 54.840 -0.151 0.000 0.770 387 L CB -0.754 41.274 42.059 -0.052 0.000 0.914 387 L HN 0.225 nan 8.230 nan 0.000 0.439 388 A N 0.323 122.767 122.820 -0.625 0.000 1.858 388 A HA -0.271 4.049 4.320 0.000 0.000 0.216 388 A C 2.375 179.696 177.584 -0.438 0.000 1.190 388 A CA 2.082 53.643 52.037 -0.792 0.000 0.617 388 A CB -0.511 17.713 19.000 -1.293 0.000 0.827 388 A HN 0.314 nan 8.150 nan 0.000 0.443 389 K N -0.492 119.653 120.400 -0.425 0.000 2.020 389 K HA -0.260 4.060 4.320 0.000 0.000 0.212 389 K C 1.804 178.293 176.600 -0.186 0.000 1.050 389 K CA 1.957 58.071 56.287 -0.287 0.000 0.929 389 K CB -0.307 32.020 32.500 -0.287 0.000 0.714 389 K HN 0.398 nan 8.250 nan 0.000 0.443 390 N N 0.034 118.641 118.700 -0.156 0.000 2.247 390 N HA -0.171 4.569 4.740 0.000 0.000 0.189 390 N C 0.845 176.350 175.510 -0.008 0.000 1.009 390 N CA 1.454 54.465 53.050 -0.064 0.000 0.872 390 N CB -0.135 38.335 38.487 -0.029 0.000 0.980 390 N HN 0.359 nan 8.380 nan 0.000 0.436 391 A N -0.690 122.117 122.820 -0.022 0.000 2.460 391 A HA 0.281 4.601 4.320 0.000 0.000 0.258 391 A C 0.420 177.989 177.584 -0.025 0.000 1.300 391 A CA -0.208 51.853 52.037 0.040 0.000 0.913 391 A CB 0.086 19.122 19.000 0.060 0.000 1.031 391 A HN 0.207 nan 8.150 nan 0.000 0.512 392 N N -1.669 116.986 118.700 -0.076 0.000 2.962 392 N HA -0.126 4.614 4.740 0.000 0.000 0.206 392 N C -0.072 175.347 175.510 -0.152 0.000 0.907 392 N CA 1.251 54.244 53.050 -0.095 0.000 1.029 392 N CB -1.540 36.915 38.487 -0.054 0.000 1.009 392 N HN 0.454 nan 8.380 nan 0.000 0.587 393 M N 1.951 121.437 119.600 -0.190 0.000 2.408 393 M HA 0.003 4.483 4.480 0.000 0.000 0.363 393 M C 1.033 177.184 176.300 -0.248 0.000 1.636 393 M CA 0.955 56.115 55.300 -0.234 0.000 1.029 393 M CB -0.054 32.386 32.600 -0.267 0.000 2.068 393 M HN 0.015 nan 8.290 nan 0.000 0.466 394 D N 1.818 122.060 120.400 -0.263 0.000 2.213 394 D HA 0.058 4.698 4.640 0.000 0.000 0.205 394 D C 0.450 176.590 176.300 -0.266 0.000 0.961 394 D CA 0.841 54.677 54.000 -0.273 0.000 0.853 394 D CB 0.724 41.330 40.800 -0.323 0.000 0.967 394 D HN 0.374 nan 8.370 nan 0.000 0.496 395 V N 0.110 119.858 119.914 -0.277 0.000 2.876 395 V HA 0.418 4.538 4.120 0.000 0.000 0.312 395 V C -1.788 174.199 176.094 -0.178 0.000 1.085 395 V CA -0.869 61.288 62.300 -0.238 0.000 0.945 395 V CB 2.807 34.468 31.823 -0.270 0.000 1.017 395 V HN -0.167 nan 8.190 nan 0.000 0.428 396 F N 4.648 124.405 119.950 -0.320 0.000 2.460 396 F HA 0.556 5.083 4.527 0.000 0.000 0.341 396 F C 0.153 175.931 175.800 -0.037 0.000 1.130 396 F CA -0.652 57.189 58.000 -0.265 0.000 0.962 396 F CB 1.442 40.269 39.000 -0.288 0.000 1.171 396 F HN 0.530 nan 8.300 nan 0.000 0.436 397 N N 4.100 122.557 118.700 -0.404 0.000 2.419 397 N HA 0.712 5.452 4.740 0.000 0.000 0.277 397 N C -0.917 174.543 175.510 -0.084 0.000 1.006 397 N CA -0.532 52.430 53.050 -0.147 0.000 0.923 397 N CB 1.462 39.803 38.487 -0.243 0.000 1.140 397 N HN 0.611 nan 8.380 nan 0.000 0.488 398 A N 2.034 124.890 122.820 0.061 0.000 2.346 398 A HA 0.611 4.931 4.320 0.000 0.000 0.313 398 A C 0.096 177.671 177.584 -0.016 0.000 1.140 398 A CA -0.578 51.416 52.037 -0.073 0.000 0.826 398 A CB 0.908 19.654 19.000 -0.424 0.000 1.332 398 A HN 0.714 nan 8.150 nan 0.000 0.457 399 L N 0.420 121.607 121.223 -0.061 0.000 3.135 399 L HA 0.143 4.484 4.340 0.000 0.000 0.279 399 L C 1.452 178.251 176.870 -0.120 0.000 1.200 399 L CA 0.958 55.744 54.840 -0.090 0.000 1.016 399 L CB 0.398 42.433 42.059 -0.039 0.000 1.391 399 L HN 1.293 nan 8.230 nan 0.000 0.588 400 T N -4.616 109.847 114.554 -0.150 0.000 8.985 400 T HA -0.283 4.067 4.350 0.000 0.000 0.339 400 T C 0.722 175.368 174.700 -0.089 0.000 1.929 400 T CA 1.200 63.217 62.100 -0.138 0.000 2.929 400 T CB -2.236 66.570 68.868 -0.103 0.000 2.454 400 T HN 0.449 nan 8.240 nan 0.000 1.140 401 S N 1.411 117.067 115.700 -0.073 0.000 2.602 401 S HA 0.551 5.021 4.470 0.000 0.000 0.257 401 S C 0.896 175.431 174.600 -0.109 0.000 1.250 401 S CA 0.249 58.388 58.200 -0.103 0.000 0.986 401 S CB 0.153 63.279 63.200 -0.124 0.000 1.040 401 S HN 1.123 nan 8.310 nan 0.000 0.562 402 Q N 0.072 119.690 119.800 -0.305 0.000 1.592 402 Q HA -0.229 4.111 4.340 0.000 0.000 0.416 402 Q C -0.003 176.081 176.000 0.140 0.000 0.923 402 Q CA 1.879 57.425 55.803 -0.429 0.000 0.689 402 Q CB -1.140 27.470 28.738 -0.213 0.000 4.407 402 Q HN 0.838 nan 8.270 nan 0.000 0.676 403 D N -0.050 120.606 120.400 0.427 0.000 2.342 403 D HA 0.113 4.753 4.640 0.000 0.000 0.221 403 D C 0.587 177.056 176.300 0.281 0.000 1.101 403 D CA 0.136 54.387 54.000 0.419 0.000 0.837 403 D CB -0.397 40.738 40.800 0.559 0.000 0.938 403 D HN 0.314 nan 8.370 nan 0.000 0.508 404 N N 0.481 119.267 118.700 0.143 0.000 2.094 404 N HA -0.149 4.591 4.740 0.000 0.000 0.191 404 N C 1.486 176.598 175.510 -0.665 0.000 1.023 404 N CA 1.327 54.161 53.050 -0.360 0.000 0.857 404 N CB 0.031 38.327 38.487 -0.319 0.000 1.013 404 N HN 0.077 nan 8.380 nan 0.000 0.426 405 T N 1.910 116.296 114.554 -0.279 0.000 2.751 405 T HA -0.182 4.168 4.350 0.000 0.000 0.268 405 T C 1.968 176.565 174.700 -0.170 0.000 1.045 405 T CA 0.943 62.921 62.100 -0.203 0.000 1.142 405 T CB -0.408 68.424 68.868 -0.059 0.000 0.851 405 T HN 0.215 nan 8.240 nan 0.000 0.474 406 L N 0.269 121.442 121.223 -0.083 0.000 2.042 406 L HA -0.092 4.248 4.340 0.000 0.000 0.210 406 L C 2.281 179.191 176.870 0.066 0.000 1.076 406 L CA 1.719 56.585 54.840 0.043 0.000 0.749 406 L CB -0.508 41.653 42.059 0.170 0.000 0.893 406 L HN 0.474 nan 8.230 nan 0.000 0.432 407 F N -3.626 116.333 119.950 0.014 0.000 2.717 407 F HA 0.263 4.790 4.527 0.000 0.000 0.297 407 F C 1.785 177.602 175.800 0.029 0.000 1.113 407 F CA -0.314 57.695 58.000 0.015 0.000 1.319 407 F CB -0.716 38.282 39.000 -0.004 0.000 1.097 407 F HN -0.217 nan 8.300 nan 0.000 0.595 408 L N 1.247 122.158 121.223 -0.520 0.000 1.963 408 L HA -0.267 4.073 4.340 0.000 0.000 0.220 408 L C 2.214 179.155 176.870 0.118 0.000 1.076 408 L CA 2.124 56.781 54.840 -0.305 0.000 0.772 408 L CB -0.810 41.018 42.059 -0.385 0.000 0.892 408 L HN 0.183 nan 8.230 nan 0.000 0.435 409 D N -0.587 119.840 120.400 0.044 0.000 2.144 409 D HA -0.181 4.459 4.640 0.000 0.000 0.200 409 D C 1.739 178.106 176.300 0.112 0.000 0.978 409 D CA 1.416 55.465 54.000 0.082 0.000 0.833 409 D CB -0.144 40.677 40.800 0.035 0.000 0.961 409 D HN 0.365 nan 8.370 nan 0.000 0.470 410 D N -0.047 120.427 120.400 0.124 0.000 2.178 410 D HA -0.027 4.613 4.640 0.000 0.000 0.202 410 D C 1.053 177.451 176.300 0.163 0.000 0.974 410 D CA 0.523 54.597 54.000 0.124 0.000 0.841 410 D CB 0.191 41.068 40.800 0.127 0.000 0.953 410 D HN 0.111 nan 8.370 nan 0.000 0.478 411 L N 0.137 121.534 121.223 0.290 0.000 3.073 411 L HA 0.258 4.598 4.340 0.000 0.000 0.242 411 L C 0.160 177.174 176.870 0.239 0.000 1.317 411 L CA -0.100 54.942 54.840 0.336 0.000 1.081 411 L CB 0.014 42.405 42.059 0.554 0.000 1.456 411 L HN -0.041 nan 8.230 nan 0.000 0.525 412 K N -0.873 119.609 120.400 0.137 0.000 3.130 412 K HA -0.234 4.086 4.320 0.000 0.000 0.282 412 K C -0.191 176.399 176.600 -0.018 0.000 1.145 412 K CA 0.770 57.073 56.287 0.026 0.000 0.831 412 K CB -1.516 30.955 32.500 -0.049 0.000 1.226 412 K HN 0.158 nan 8.250 nan 0.000 0.478 413 F N 1.691 121.675 119.950 0.058 0.000 2.566 413 F HA 0.168 4.695 4.527 0.000 0.000 0.349 413 F C 1.676 177.479 175.800 0.005 0.000 1.245 413 F CA 0.061 58.088 58.000 0.044 0.000 1.169 413 F CB 0.295 39.314 39.000 0.031 0.000 1.470 413 F HN 0.087 nan 8.300 nan 0.000 0.634 414 G N 3.599 112.481 108.800 0.137 0.000 2.554 414 G HA2 0.276 4.236 3.960 0.000 0.000 0.238 414 G HA3 0.276 4.236 3.960 0.000 0.000 0.238 414 G C -2.563 172.340 174.900 0.006 0.000 1.259 414 G CA -1.058 44.098 45.100 0.093 0.000 0.843 414 G HN 0.234 nan 8.290 nan 0.000 0.582 415 P HA 0.342 nan 4.420 nan 0.000 0.270 415 P C 0.275 177.447 177.300 -0.213 0.000 1.223 415 P CA 0.012 63.042 63.100 -0.117 0.000 0.785 415 P CB 1.098 32.768 31.700 -0.051 0.000 0.923 416 G N 0.307 108.923 108.800 -0.305 0.000 2.638 416 G HA2 0.304 4.264 3.960 0.000 0.000 0.302 416 G HA3 0.304 4.264 3.960 0.000 0.000 0.302 416 G C 0.420 175.238 174.900 -0.136 0.000 1.365 416 G CA -0.533 44.410 45.100 -0.262 0.000 0.987 416 G HN 0.469 nan 8.290 nan 0.000 0.495 417 D N 1.445 121.836 120.400 -0.015 0.000 2.133 417 D HA -0.075 4.565 4.640 0.000 0.000 0.195 417 D C 1.358 177.642 176.300 -0.026 0.000 0.997 417 D CA 1.025 55.026 54.000 0.001 0.000 0.840 417 D CB -0.688 40.150 40.800 0.064 0.000 0.947 417 D HN 0.569 nan 8.370 nan 0.000 0.452 418 G N -0.414 108.403 108.800 0.028 0.000 2.491 418 G HA2 0.339 4.299 3.960 0.000 0.000 0.238 418 G HA3 0.339 4.299 3.960 0.000 0.000 0.238 418 G C -0.905 174.059 174.900 0.108 0.000 1.277 418 G CA -0.383 44.820 45.100 0.171 0.000 0.851 418 G HN 0.130 nan 8.290 nan 0.000 0.573 419 F N 0.017 120.146 119.950 0.298 0.000 2.561 419 F HA 0.539 5.067 4.527 0.000 0.000 0.321 419 F C 0.011 175.882 175.800 0.118 0.000 1.065 419 F CA -0.983 57.112 58.000 0.159 0.000 0.934 419 F CB 2.371 41.428 39.000 0.095 0.000 1.215 419 F HN 0.154 nan 8.300 nan 0.000 0.471 420 L N 3.136 124.424 121.223 0.109 0.000 2.406 420 L HA 0.491 4.831 4.340 0.000 0.000 0.272 420 L C -1.499 175.289 176.870 -0.137 0.000 0.980 420 L CA -0.293 54.495 54.840 -0.087 0.000 0.831 420 L CB 1.508 43.318 42.059 -0.416 0.000 1.253 420 L HN 0.759 nan 8.230 nan 0.000 0.406 421 N N 4.623 123.222 118.700 -0.169 0.000 2.372 421 N HA 0.494 5.234 4.740 0.000 0.000 0.291 421 N C -1.257 173.921 175.510 -0.554 0.000 1.024 421 N CA -0.516 52.377 53.050 -0.261 0.000 0.873 421 N CB 1.715 40.090 38.487 -0.188 0.000 1.206 421 N HN 0.275 nan 8.380 nan 0.000 0.486 422 F N 1.939 121.605 119.950 -0.474 0.000 2.385 422 F HA 0.409 4.937 4.527 0.000 0.000 0.336 422 F C -0.228 175.090 175.800 -0.803 0.000 1.100 422 F CA -0.210 57.521 58.000 -0.448 0.000 1.116 422 F CB 0.645 39.495 39.000 -0.250 0.000 1.166 422 F HN 0.343 nan 8.300 nan 0.000 0.511 423 Y N 2.243 122.382 120.300 -0.269 0.000 2.477 423 Y HA 0.615 5.165 4.550 0.000 0.000 0.347 423 Y C -0.791 174.879 175.900 -0.383 0.000 0.981 423 Y CA -1.022 56.742 58.100 -0.560 0.000 1.033 423 Y CB 1.800 39.404 38.460 -1.427 0.000 1.245 423 Y HN 0.267 nan 8.280 nan 0.000 0.455 424 L N 3.909 125.117 121.223 -0.026 0.000 2.319 424 L HA 0.379 4.719 4.340 0.000 0.000 0.281 424 L C -1.002 176.023 176.870 0.258 0.000 1.005 424 L CA -0.654 54.255 54.840 0.113 0.000 0.828 424 L CB 1.224 43.332 42.059 0.081 0.000 1.227 424 L HN 0.538 nan 8.230 nan 0.000 0.415 425 F N 4.660 124.773 119.950 0.272 0.000 2.427 425 F HA 0.176 4.703 4.527 0.000 0.000 0.352 425 F C 1.261 177.231 175.800 0.284 0.000 1.100 425 F CA -0.012 58.172 58.000 0.306 0.000 1.191 425 F CB 0.380 39.584 39.000 0.339 0.000 1.128 425 F HN 0.691 nan 8.300 nan 0.000 0.533 426 N N 5.528 123.910 118.700 -0.529 0.000 2.642 426 N HA -0.312 4.428 4.740 0.000 0.000 0.269 426 N C -1.767 173.854 175.510 0.184 0.000 1.073 426 N CA 0.752 53.635 53.050 -0.279 0.000 0.748 426 N CB -0.855 37.415 38.487 -0.361 0.000 0.894 426 N HN 0.785 nan 8.380 nan 0.000 0.548 427 Y N 0.397 120.687 120.300 -0.017 0.000 2.125 427 Y HA 0.087 4.637 4.550 0.000 0.000 0.312 427 Y C -0.627 175.258 175.900 -0.026 0.000 1.227 427 Y CA -0.983 57.128 58.100 0.018 0.000 1.527 427 Y CB 0.431 38.923 38.460 0.054 0.000 1.308 427 Y HN 0.252 nan 8.280 nan 0.000 0.375 428 R N 3.355 123.809 120.500 -0.077 0.000 2.537 428 R HA 0.803 5.143 4.340 0.000 0.000 0.280 428 R C -0.754 175.567 176.300 0.036 0.000 1.058 428 R CA 0.081 56.155 56.100 -0.043 0.000 1.057 428 R CB 1.081 31.319 30.300 -0.104 0.000 0.973 428 R HN 0.502 nan 8.270 nan 0.000 0.438 429 A N 2.434 125.291 122.820 0.061 0.000 2.549 429 A HA 0.376 4.696 4.320 0.000 0.000 0.297 429 A C -1.056 176.537 177.584 0.015 0.000 1.061 429 A CA -1.078 51.009 52.037 0.084 0.000 0.690 429 A CB 1.500 20.581 19.000 0.134 0.000 1.287 429 A HN 0.801 nan 8.150 nan 0.000 0.402 430 K N 2.283 122.690 120.400 0.010 0.000 2.382 430 K HA 0.317 4.637 4.320 0.000 0.000 0.275 430 K C -2.091 174.497 176.600 -0.020 0.000 1.009 430 K CA -1.370 54.912 56.287 -0.009 0.000 0.970 430 K CB 0.392 32.889 32.500 -0.006 0.000 0.934 430 K HN 0.423 nan 8.250 nan 0.000 0.479 431 P HA -0.066 nan 4.420 nan 0.000 0.252 431 P C -0.605 176.676 177.300 -0.032 0.000 1.183 431 P CA 0.521 63.601 63.100 -0.033 0.000 0.973 431 P CB -0.292 31.393 31.700 -0.025 0.000 0.990 432 I N 2.713 123.255 120.570 -0.046 0.000 2.692 432 I HA 0.011 4.182 4.170 0.000 0.000 0.284 432 I C 1.674 177.763 176.117 -0.047 0.000 1.159 432 I CA -0.114 61.157 61.300 -0.049 0.000 1.423 432 I CB 0.036 37.986 38.000 -0.084 0.000 1.380 432 I HN 0.275 nan 8.210 nan 0.000 0.580 433 T N 1.998 116.537 114.554 -0.025 0.000 2.906 433 T HA 0.131 4.481 4.350 0.000 0.000 0.320 433 T C 1.052 175.733 174.700 -0.032 0.000 1.088 433 T CA -0.196 61.896 62.100 -0.014 0.000 1.120 433 T CB 1.049 69.928 68.868 0.019 0.000 1.000 433 T HN 0.877 nan 8.240 nan 0.000 0.550 434 G N -0.872 107.920 108.800 -0.014 0.000 2.848 434 G HA2 0.479 4.440 3.960 0.000 0.000 0.213 434 G HA3 0.479 4.440 3.960 0.000 0.000 0.213 434 G C 1.036 175.936 174.900 -0.001 0.000 1.101 434 G CA 0.074 45.168 45.100 -0.010 0.000 0.778 434 G HN 1.855 nan 8.290 nan 0.000 0.536 435 G N -0.185 108.621 108.800 0.009 0.000 2.142 435 G HA2 -0.195 3.765 3.960 0.000 0.000 0.225 435 G HA3 -0.195 3.765 3.960 0.000 0.000 0.225 435 G C -0.014 174.893 174.900 0.011 0.000 1.015 435 G CA 0.282 45.388 45.100 0.011 0.000 0.716 435 G HN 0.577 nan 8.290 nan 0.000 0.508 436 L N -0.623 120.614 121.223 0.023 0.000 2.354 436 L HA 0.521 4.861 4.340 0.000 0.000 0.269 436 L C 0.548 177.434 176.870 0.027 0.000 1.005 436 L CA -1.129 53.732 54.840 0.035 0.000 0.819 436 L CB 1.581 43.679 42.059 0.065 0.000 1.311 436 L HN 0.123 nan 8.230 nan 0.000 0.423 437 N N 2.004 120.721 118.700 0.028 0.000 2.408 437 N HA 0.215 4.955 4.740 0.000 0.000 0.260 437 N C -1.622 173.902 175.510 0.024 0.000 1.242 437 N CA -1.324 51.739 53.050 0.021 0.000 0.959 437 N CB 0.966 39.464 38.487 0.019 0.000 1.201 437 N HN 0.469 nan 8.380 nan 0.000 0.511 438 P HA -0.146 nan 4.420 nan 0.000 0.221 438 P C -0.222 177.091 177.300 0.022 0.000 1.145 438 P CA 1.488 64.597 63.100 0.014 0.000 0.795 438 P CB 0.028 31.732 31.700 0.008 0.000 0.775 439 D N -1.306 119.111 120.400 0.028 0.000 2.894 439 D HA 0.037 4.677 4.640 0.000 0.000 0.273 439 D C 0.105 176.437 176.300 0.054 0.000 1.328 439 D CA -0.907 53.114 54.000 0.035 0.000 0.845 439 D CB -0.897 39.920 40.800 0.028 0.000 1.072 439 D HN -0.181 nan 8.370 nan 0.000 0.484 440 N N 0.003 118.745 118.700 0.070 0.000 2.765 440 N HA -0.197 4.543 4.740 0.000 0.000 0.248 440 N C -0.284 175.270 175.510 0.074 0.000 1.063 440 N CA 1.309 54.424 53.050 0.108 0.000 0.862 440 N CB -1.542 37.048 38.487 0.172 0.000 1.145 440 N HN 0.636 nan 8.380 nan 0.000 0.581 441 S N -0.197 115.531 115.700 0.047 0.000 2.617 441 S HA 0.415 4.886 4.470 0.000 0.000 0.269 441 S C 0.288 174.898 174.600 0.017 0.000 1.292 441 S CA -0.837 57.380 58.200 0.028 0.000 1.010 441 S CB 1.221 64.435 63.200 0.023 0.000 0.944 441 S HN 0.130 nan 8.310 nan 0.000 0.536 442 N N 2.175 120.876 118.700 0.003 0.000 2.452 442 N HA 0.109 4.849 4.740 0.000 0.000 0.266 442 N C -0.746 174.764 175.510 0.001 0.000 1.209 442 N CA 0.036 53.080 53.050 -0.011 0.000 0.929 442 N CB 0.136 38.603 38.487 -0.033 0.000 1.063 442 N HN 0.613 nan 8.380 nan 0.000 0.472 443 D N 3.326 123.730 120.400 0.007 0.000 2.545 443 D HA -0.006 4.634 4.640 0.000 0.000 0.227 443 D C 1.454 177.773 176.300 0.032 0.000 1.150 443 D CA -0.333 53.678 54.000 0.018 0.000 1.046 443 D CB -0.007 40.806 40.800 0.020 0.000 1.098 443 D HN 0.465 nan 8.370 nan 0.000 0.502 444 I N -0.625 119.962 120.570 0.029 0.000 3.083 444 I HA -0.159 4.011 4.170 0.000 0.000 0.273 444 I C 0.659 176.823 176.117 0.079 0.000 1.297 444 I CA 0.667 61.993 61.300 0.044 0.000 1.452 444 I CB -0.355 37.664 38.000 0.031 0.000 1.078 444 I HN -0.036 nan 8.210 nan 0.000 0.484 445 K N 2.064 122.509 120.400 0.075 0.000 2.107 445 K HA 0.187 4.507 4.320 0.000 0.000 0.211 445 K C 2.126 178.819 176.600 0.155 0.000 1.024 445 K CA 0.818 57.160 56.287 0.093 0.000 0.953 445 K CB -0.403 32.111 32.500 0.023 0.000 0.831 445 K HN 0.139 nan 8.250 nan 0.000 0.454 446 R N 1.121 121.653 120.500 0.053 0.000 2.240 446 R HA 0.190 4.530 4.340 0.000 0.000 0.203 446 R C 0.197 176.643 176.300 0.243 0.000 1.011 446 R CA 0.122 56.229 56.100 0.012 0.000 1.007 446 R CB -0.213 30.024 30.300 -0.104 0.000 0.911 446 R HN 0.169 nan 8.270 nan 0.000 0.468 447 R N -0.041 120.571 120.500 0.187 0.000 3.748 447 R HA -0.227 4.113 4.340 0.000 0.000 0.513 447 R C 0.036 176.419 176.300 0.138 0.000 0.241 447 R CA 1.272 57.473 56.100 0.167 0.000 1.601 447 R CB -1.308 29.125 30.300 0.221 0.000 0.984 447 R HN 0.247 nan 8.270 nan 0.000 0.573 448 S N -0.433 115.353 115.700 0.142 0.000 2.513 448 S HA 0.383 4.853 4.470 0.000 0.000 0.299 448 S C -0.179 174.519 174.600 0.164 0.000 1.087 448 S CA -0.826 57.425 58.200 0.084 0.000 1.012 448 S CB 1.420 64.610 63.200 -0.016 0.000 1.044 448 S HN 0.473 nan 8.310 nan 0.000 0.485 449 N N 2.439 121.209 118.700 0.118 0.000 2.251 449 N HA 0.157 4.897 4.740 0.000 0.000 0.217 449 N C -0.710 174.820 175.510 0.033 0.000 1.124 449 N CA 0.168 53.346 53.050 0.213 0.000 0.843 449 N CB 0.746 39.314 38.487 0.135 0.000 1.024 449 N HN 0.350 nan 8.380 nan 0.000 0.501 450 V N 0.595 120.387 119.914 -0.204 0.000 2.368 450 V HA 0.306 4.426 4.120 0.000 0.000 0.266 450 V C 1.412 177.185 176.094 -0.534 0.000 1.045 450 V CA -0.317 61.755 62.300 -0.380 0.000 0.899 450 V CB 1.059 32.552 31.823 -0.550 0.000 1.006 450 V HN 0.195 nan 8.190 nan 0.000 0.470 451 G N 3.780 112.364 108.800 -0.360 0.000 2.796 451 G HA2 0.110 4.070 3.960 0.000 0.000 0.210 451 G HA3 0.110 4.070 3.960 0.000 0.000 0.210 451 G C 0.583 175.531 174.900 0.079 0.000 1.146 451 G CA 0.418 45.347 45.100 -0.286 0.000 0.779 451 G HN 0.708 nan 8.290 nan 0.000 0.535 452 V N 0.300 120.243 119.914 0.048 0.000 2.508 452 V HA 0.569 4.689 4.120 0.000 0.000 0.281 452 V C -0.295 175.861 176.094 0.103 0.000 1.041 452 V CA -1.068 61.360 62.300 0.213 0.000 1.016 452 V CB 1.190 33.128 31.823 0.192 0.000 0.984 452 V HN -0.078 nan 8.190 nan 0.000 0.478 453 V N 6.532 126.454 119.914 0.013 0.000 2.326 453 V HA 0.425 4.545 4.120 0.000 0.000 0.281 453 V C 0.278 176.557 176.094 0.308 0.000 1.015 453 V CA -0.517 61.840 62.300 0.096 0.000 0.823 453 V CB 1.146 32.941 31.823 -0.047 0.000 1.009 453 V HN 0.862 nan 8.190 nan 0.000 0.436 454 M N 4.003 123.779 119.600 0.293 0.000 2.288 454 M HA 0.471 4.951 4.480 0.000 0.000 0.334 454 M C 0.070 176.445 176.300 0.125 0.000 1.150 454 M CA -0.285 55.142 55.300 0.212 0.000 1.118 454 M CB 1.591 34.282 32.600 0.152 0.000 1.501 454 M HN 0.461 nan 8.290 nan 0.000 0.462 455 L N 0.000 121.245 121.223 0.036 0.000 2.949 455 L HA 0.000 4.340 4.340 0.000 0.000 0.249 455 L CA 0.000 54.844 54.840 0.006 0.000 0.813 455 L CB 0.000 42.076 42.059 0.029 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502