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 3czm_1_A DATA FIRST_RESID 16 DATA SEQUENCE TVSRRKKIAM IGSGMIGGXT MGYLCVLREL ADXVVLFDVV TGMPEGKALD DATA SEQUENCE DSQATSIDTN VSVTSAXNQY EKIAGSDVVI ITAGLTKSXK EWSRNDLLPF DATA SEQUENCE NAKIIREVAQ GVKKYCLAFV IVVTNPLDCM VKCFHEASGL PKNMVCGMAN DATA SEQUENCE VLDSARFRRF IADQLEISPR DIQATVIGTH GDHMLPLARY VTVPREFIKK DATA SEQUENCE GXKMTEAKXL AEIVERTKKA GGEIVRGQGS AYYAPALSAI TMAQAFLKDE DATA SEQUENCE KRVLPCSVYC QGEYGLHDXM FIGLPAVIGG GGIEXQVIEL ELTHEEQECF DATA SEQUENCE RKSVDDVVEN KSLAAL 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 16 T HA 0.000 nan 4.350 nan 0.000 0.228 16 T C 0.000 174.706 174.700 0.010 0.000 1.109 16 T CA 0.000 62.106 62.100 0.011 0.000 1.349 16 T CB 0.000 68.876 68.868 0.013 0.000 0.612 17 V N 1.402 121.321 119.914 0.008 0.000 2.407 17 V HA 0.094 4.214 4.120 0.000 0.000 0.245 17 V C 1.484 177.582 176.094 0.007 0.000 1.041 17 V CA 1.183 63.487 62.300 0.007 0.000 1.040 17 V CB 0.307 32.133 31.823 0.005 0.000 0.671 17 V HN 0.782 nan 8.190 nan 0.000 0.455 18 S N 0.221 115.924 115.700 0.006 0.000 2.528 18 S HA 0.511 4.981 4.470 0.000 0.000 0.303 18 S C -0.228 174.377 174.600 0.009 0.000 1.123 18 S CA -0.668 57.535 58.200 0.006 0.000 1.138 18 S CB 0.138 63.339 63.200 0.002 0.000 0.984 18 S HN 0.366 nan 8.310 nan 0.000 0.474 19 R N 2.739 123.247 120.500 0.013 0.000 2.459 19 R HA 0.436 4.776 4.340 0.000 0.000 0.281 19 R C 0.175 176.486 176.300 0.018 0.000 1.050 19 R CA -0.403 55.707 56.100 0.017 0.000 1.055 19 R CB 0.566 30.880 30.300 0.023 0.000 1.045 19 R HN 0.592 nan 8.270 nan 0.000 0.495 20 R N 2.132 122.645 120.500 0.021 0.000 2.679 20 R HA 0.139 4.479 4.340 0.000 0.000 0.269 20 R C 0.009 176.328 176.300 0.032 0.000 1.076 20 R CA -0.430 55.684 56.100 0.023 0.000 1.160 20 R CB 0.391 30.706 30.300 0.024 0.000 1.054 20 R HN 0.302 nan 8.270 nan 0.000 0.507 21 K N 2.044 122.465 120.400 0.035 0.000 2.319 21 K HA 0.061 4.381 4.320 0.000 0.000 0.265 21 K C -0.141 176.496 176.600 0.061 0.000 1.000 21 K CA 0.226 56.544 56.287 0.052 0.000 0.943 21 K CB 0.613 33.145 32.500 0.053 0.000 0.950 21 K HN 0.443 nan 8.250 nan 0.000 0.485 22 K N 2.637 123.084 120.400 0.078 0.000 2.471 22 K HA 0.410 4.730 4.320 0.000 0.000 0.252 22 K C -1.013 175.640 176.600 0.088 0.000 0.938 22 K CA -0.428 55.904 56.287 0.075 0.000 0.796 22 K CB 0.880 33.421 32.500 0.069 0.000 1.161 22 K HN 0.463 nan 8.250 nan 0.000 0.425 23 I N 3.151 123.767 120.570 0.078 0.000 2.436 23 I HA 0.384 4.554 4.170 0.000 0.000 0.289 23 I C -0.494 175.660 176.117 0.062 0.000 1.010 23 I CA -0.976 60.370 61.300 0.077 0.000 1.098 23 I CB 2.036 40.085 38.000 0.081 0.000 1.266 23 I HN 0.673 nan 8.210 nan 0.000 0.434 24 A N 8.042 130.893 122.820 0.051 0.000 2.260 24 A HA 0.725 5.045 4.320 0.000 0.000 0.314 24 A C -0.267 177.339 177.584 0.037 0.000 1.257 24 A CA -0.585 51.479 52.037 0.044 0.000 0.871 24 A CB 0.613 19.630 19.000 0.027 0.000 1.166 24 A HN 0.603 nan 8.150 nan 0.000 0.522 25 M N 4.577 124.212 119.600 0.060 0.000 2.206 25 M HA 0.243 4.723 4.480 0.000 0.000 0.353 25 M C -0.533 175.825 176.300 0.098 0.000 1.242 25 M CA -0.474 54.861 55.300 0.058 0.000 1.179 25 M CB -0.026 32.609 32.600 0.058 0.000 1.374 25 M HN 0.389 nan 8.290 nan 0.000 0.427 26 I N 3.099 123.711 120.570 0.071 0.000 2.293 26 I HA 0.420 4.590 4.170 0.000 0.000 0.299 26 I C 0.901 177.107 176.117 0.148 0.000 1.153 26 I CA 0.073 61.455 61.300 0.137 0.000 1.302 26 I CB -0.985 37.040 38.000 0.041 0.000 1.460 26 I HN 0.856 nan 8.210 nan 0.000 0.552 27 G N 3.901 112.808 108.800 0.179 0.000 3.305 27 G HA2 -0.063 3.897 3.960 0.000 0.000 0.649 27 G HA3 -0.063 3.897 3.960 0.000 0.000 0.649 27 G C -0.190 174.735 174.900 0.041 0.000 1.255 27 G CA -0.878 44.275 45.100 0.088 0.000 1.137 27 G HN 0.416 nan 8.290 nan 0.000 0.535 28 S N 1.266 116.967 115.700 0.000 0.000 2.526 28 S HA 0.538 5.008 4.470 0.000 0.000 0.245 28 S C 1.410 175.975 174.600 -0.058 0.000 1.103 28 S CA 0.250 58.435 58.200 -0.024 0.000 1.095 28 S CB 0.687 63.864 63.200 -0.040 0.000 0.826 28 S HN 1.286 nan 8.310 nan 0.000 0.468 29 G N 1.531 110.293 108.800 -0.063 0.000 2.624 29 G HA2 0.262 4.223 3.960 0.000 0.000 0.217 29 G HA3 0.262 4.223 3.960 0.000 0.000 0.217 29 G C 1.150 175.954 174.900 -0.159 0.000 1.506 29 G CA -0.301 44.734 45.100 -0.107 0.000 1.072 29 G HN 0.180 nan 8.290 nan 0.000 0.568 30 M N -0.451 118.999 119.600 -0.250 0.000 2.082 30 M HA -0.035 4.445 4.480 0.000 0.000 0.258 30 M C 2.559 178.711 176.300 -0.246 0.000 1.069 30 M CA 1.323 56.355 55.300 -0.446 0.000 1.102 30 M CB -1.306 30.839 32.600 -0.758 0.000 1.336 30 M HN 0.399 nan 8.290 nan 0.000 0.404 31 I N -0.785 119.727 120.570 -0.097 0.000 2.333 31 I HA -0.117 4.053 4.170 0.000 0.000 0.246 31 I C 2.601 178.727 176.117 0.016 0.000 1.106 31 I CA 1.102 62.409 61.300 0.011 0.000 1.411 31 I CB -0.994 37.025 38.000 0.033 0.000 1.082 31 I HN 0.320 nan 8.210 nan 0.000 0.420 32 G N 0.840 109.637 108.800 -0.006 0.000 2.446 32 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 32 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 32 G C 1.079 175.991 174.900 0.020 0.000 1.168 32 G CA 0.730 45.837 45.100 0.013 0.000 0.771 32 G HN 0.478 nan 8.290 nan 0.000 0.551 36 M N 1.479 121.164 119.600 0.143 0.000 2.200 36 M HA 0.126 4.606 4.480 0.000 0.000 0.265 36 M C 2.564 178.940 176.300 0.127 0.000 1.066 36 M CA 1.929 57.303 55.300 0.124 0.000 1.127 36 M CB -0.438 32.213 32.600 0.085 0.000 1.379 36 M HN 0.394 nan 8.290 nan 0.000 0.420 37 G N -0.716 108.159 108.800 0.125 0.000 2.432 37 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 37 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 37 G C 1.321 176.327 174.900 0.176 0.000 1.135 37 G CA 0.508 45.681 45.100 0.121 0.000 0.767 37 G HN 0.370 nan 8.290 nan 0.000 0.550 38 Y N 1.141 121.472 120.300 0.051 0.000 2.200 38 Y HA 0.045 4.595 4.550 0.000 0.000 0.290 38 Y C 2.549 178.481 175.900 0.054 0.000 1.137 38 Y CA 0.909 59.042 58.100 0.056 0.000 1.163 38 Y CB -0.289 38.218 38.460 0.078 0.000 0.988 38 Y HN 0.113 nan 8.280 nan 0.000 0.518 39 L N -1.608 119.680 121.223 0.109 0.000 2.083 39 L HA -0.290 4.050 4.340 0.000 0.000 0.209 39 L C 2.558 179.421 176.870 -0.011 0.000 1.083 39 L CA 1.248 56.088 54.840 0.001 0.000 0.752 39 L CB -0.838 41.257 42.059 0.060 0.000 0.899 39 L HN 0.281 nan 8.230 nan 0.000 0.433 40 C N -1.171 118.149 119.300 0.034 0.000 2.425 40 C HA -0.110 4.350 4.460 0.000 0.000 0.277 40 C C 2.827 177.821 174.990 0.007 0.000 1.280 40 C CA 0.302 59.338 59.018 0.029 0.000 1.744 40 C CB -0.480 27.291 27.740 0.051 0.000 1.989 40 C HN 0.332 nan 8.230 nan 0.000 0.491 41 V N 1.004 120.921 119.914 0.005 0.000 2.295 41 V HA -0.211 3.909 4.120 0.000 0.000 0.246 41 V C 2.346 178.400 176.094 -0.067 0.000 1.049 41 V CA 1.867 64.161 62.300 -0.010 0.000 1.024 41 V CB -0.561 31.279 31.823 0.030 0.000 0.648 41 V HN 0.552 nan 8.190 nan 0.000 0.447 42 L N -0.558 120.576 121.223 -0.148 0.000 2.083 42 L HA -0.145 4.196 4.340 0.000 0.000 0.209 42 L C 2.520 179.336 176.870 -0.090 0.000 1.083 42 L CA 1.648 56.388 54.840 -0.167 0.000 0.752 42 L CB -0.472 41.427 42.059 -0.266 0.000 0.899 42 L HN 0.247 nan 8.230 nan 0.000 0.433 43 R N -0.367 120.096 120.500 -0.062 0.000 2.312 43 R HA 0.024 4.364 4.340 0.000 0.000 0.205 43 R C 0.242 176.530 176.300 -0.019 0.000 0.904 43 R CA -0.022 56.057 56.100 -0.035 0.000 1.052 43 R CB 0.166 30.453 30.300 -0.022 0.000 1.014 43 R HN 0.188 nan 8.270 nan 0.000 0.503 44 E N 0.852 121.042 120.200 -0.016 0.000 2.389 44 E HA -0.218 4.132 4.350 0.000 0.000 0.243 44 E C 0.456 177.059 176.600 0.005 0.000 1.154 44 E CA -0.111 56.287 56.400 -0.003 0.000 0.723 44 E CB -0.636 29.061 29.700 -0.006 0.000 1.261 44 E HN 0.233 nan 8.360 nan 0.000 0.390 45 L N -0.064 121.165 121.223 0.011 0.000 2.109 45 L HA 0.230 4.570 4.340 0.000 0.000 0.207 45 L C 0.686 177.575 176.870 0.031 0.000 1.086 45 L CA 2.308 57.160 54.840 0.021 0.000 0.760 45 L CB 0.152 42.229 42.059 0.030 0.000 0.910 45 L HN 0.441 nan 8.230 nan 0.000 0.437 46 A N -2.398 120.443 122.820 0.035 0.000 2.522 46 A HA 0.431 4.751 4.320 0.000 0.000 0.291 46 A C -1.218 176.392 177.584 0.043 0.000 1.039 46 A CA -0.764 51.299 52.037 0.043 0.000 0.643 46 A CB -0.145 18.890 19.000 0.059 0.000 1.310 46 A HN 0.010 nan 8.150 nan 0.000 0.436 50 V N 5.278 125.226 119.914 0.056 0.000 2.378 50 V HA 0.473 4.593 4.120 0.000 0.000 0.288 50 V C -0.178 175.962 176.094 0.075 0.000 1.016 50 V CA -0.412 61.925 62.300 0.061 0.000 0.840 50 V CB 1.683 33.548 31.823 0.070 0.000 0.994 50 V HN 0.677 nan 8.190 nan 0.000 0.431 51 L N 6.072 127.329 121.223 0.056 0.000 2.328 51 L HA 0.420 4.760 4.340 0.000 0.000 0.280 51 L C -0.318 176.582 176.870 0.049 0.000 1.111 51 L CA -0.032 54.837 54.840 0.049 0.000 0.909 51 L CB 0.141 42.206 42.059 0.011 0.000 1.277 51 L HN 0.544 nan 8.230 nan 0.000 0.433 52 F N 3.676 123.586 119.950 -0.066 0.000 2.379 52 F HA 0.512 5.039 4.527 0.000 0.000 0.332 52 F C 0.132 175.869 175.800 -0.105 0.000 1.096 52 F CA 0.205 58.138 58.000 -0.112 0.000 1.105 52 F CB 0.905 39.816 39.000 -0.147 0.000 1.189 52 F HN 0.392 nan 8.300 nan 0.000 0.515 53 D N 2.488 122.372 120.400 -0.861 0.000 2.742 53 D HA 0.095 4.736 4.640 0.000 0.000 0.262 53 D C 0.072 175.969 176.300 -0.672 0.000 1.240 53 D CA -0.199 53.511 54.000 -0.483 0.000 0.752 53 D CB 1.782 42.446 40.800 -0.227 0.000 1.290 53 D HN 0.420 nan 8.370 nan 0.000 0.420 54 V N -0.685 119.032 119.914 -0.328 0.000 3.052 54 V HA 0.221 4.341 4.120 0.000 0.000 0.254 54 V C 1.053 177.032 176.094 -0.191 0.000 1.100 54 V CA 0.354 62.507 62.300 -0.244 0.000 1.112 54 V CB -0.173 31.603 31.823 -0.078 0.000 0.738 54 V HN 0.286 nan 8.190 nan 0.000 0.469 55 V N 1.984 121.798 119.914 -0.166 0.000 2.637 55 V HA 0.264 4.385 4.120 0.000 0.000 0.296 55 V C 0.620 176.625 176.094 -0.149 0.000 1.046 55 V CA 0.589 62.813 62.300 -0.127 0.000 1.066 55 V CB 0.956 32.719 31.823 -0.101 0.000 0.968 55 V HN 0.580 nan 8.190 nan 0.000 0.483 56 T N 3.760 118.244 114.554 -0.117 0.000 2.895 56 T HA 0.654 5.004 4.350 0.000 0.000 0.283 56 T C 0.935 175.583 174.700 -0.087 0.000 1.014 56 T CA 0.606 62.639 62.100 -0.111 0.000 1.037 56 T CB 1.485 70.296 68.868 -0.094 0.000 1.006 56 T HN 1.228 nan 8.240 nan 0.000 0.468 57 G N 2.539 111.289 108.800 -0.082 0.000 4.391 57 G HA2 -0.309 3.651 3.960 0.000 0.000 0.210 57 G HA3 -0.309 3.651 3.960 0.000 0.000 0.210 57 G C 1.219 176.079 174.900 -0.067 0.000 1.547 57 G CA 0.446 45.506 45.100 -0.066 0.000 1.103 57 G HN 0.614 nan 8.290 nan 0.000 0.637 58 M N 2.175 121.732 119.600 -0.072 0.000 2.106 58 M HA -0.048 4.432 4.480 0.000 0.000 0.259 58 M C -0.300 175.955 176.300 -0.075 0.000 1.068 58 M CA 3.206 58.463 55.300 -0.073 0.000 1.100 58 M CB -1.713 30.840 32.600 -0.078 0.000 1.351 58 M HN 0.330 nan 8.290 nan 0.000 0.404 59 P HA -0.138 nan 4.420 nan 0.000 0.217 59 P C 1.191 178.453 177.300 -0.063 0.000 1.150 59 P CA 1.362 64.413 63.100 -0.082 0.000 0.832 59 P CB -0.150 31.481 31.700 -0.115 0.000 0.787 60 E N -0.121 120.041 120.200 -0.063 0.000 2.150 60 E HA -0.094 4.256 4.350 0.000 0.000 0.193 60 E C 2.099 178.676 176.600 -0.038 0.000 0.985 60 E CA 1.721 58.093 56.400 -0.047 0.000 0.814 60 E CB -1.366 28.305 29.700 -0.048 0.000 0.752 60 E HN 0.114 nan 8.360 nan 0.000 0.466 61 G N 0.799 109.573 108.800 -0.045 0.000 2.402 61 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 61 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 61 G C 1.535 176.411 174.900 -0.040 0.000 1.162 61 G CA 0.713 45.789 45.100 -0.041 0.000 0.777 61 G HN 0.134 nan 8.290 nan 0.000 0.539 62 K N 0.975 121.348 120.400 -0.046 0.000 2.057 62 K HA 0.064 4.384 4.320 0.000 0.000 0.206 62 K C 2.903 179.491 176.600 -0.020 0.000 1.050 62 K CA 1.096 57.356 56.287 -0.043 0.000 0.935 62 K CB -0.683 31.787 32.500 -0.049 0.000 0.715 62 K HN 0.251 nan 8.250 nan 0.000 0.439 63 A N 1.712 124.523 122.820 -0.016 0.000 1.908 63 A HA -0.140 4.180 4.320 0.000 0.000 0.218 63 A C 2.361 179.949 177.584 0.006 0.000 1.181 63 A CA 1.312 53.350 52.037 0.000 0.000 0.627 63 A CB -0.683 18.313 19.000 -0.006 0.000 0.818 63 A HN 0.167 nan 8.150 nan 0.000 0.445 64 L N -0.817 120.403 121.223 -0.004 0.000 2.027 64 L HA -0.173 4.167 4.340 0.000 0.000 0.206 64 L C 2.481 179.356 176.870 0.008 0.000 1.074 64 L CA 1.593 56.434 54.840 0.001 0.000 0.745 64 L CB -0.523 41.531 42.059 -0.008 0.000 0.898 64 L HN 0.371 nan 8.230 nan 0.000 0.433 65 D N 0.128 120.527 120.400 -0.002 0.000 2.092 65 D HA -0.226 4.415 4.640 0.000 0.000 0.193 65 D C 1.795 178.113 176.300 0.031 0.000 0.994 65 D CA 1.455 55.454 54.000 -0.002 0.000 0.828 65 D CB -0.027 40.751 40.800 -0.036 0.000 0.963 65 D HN 0.172 nan 8.370 nan 0.000 0.450 66 D N -0.528 119.897 120.400 0.042 0.000 2.117 66 D HA -0.127 4.513 4.640 0.000 0.000 0.197 66 D C 2.268 178.632 176.300 0.106 0.000 0.987 66 D CA 1.645 55.713 54.000 0.114 0.000 0.829 66 D CB -0.365 40.503 40.800 0.113 0.000 0.961 66 D HN 0.329 nan 8.370 nan 0.000 0.460 67 S N 0.147 115.885 115.700 0.063 0.000 2.383 67 S HA -0.163 4.307 4.470 0.000 0.000 0.227 67 S C 1.919 176.548 174.600 0.048 0.000 1.026 67 S CA 0.726 58.957 58.200 0.051 0.000 0.981 67 S CB -0.428 62.792 63.200 0.033 0.000 0.818 67 S HN 0.236 nan 8.310 nan 0.000 0.472 68 Q N 1.062 120.890 119.800 0.046 0.000 2.226 68 Q HA 0.135 4.475 4.340 0.000 0.000 0.204 68 Q C 2.377 178.411 176.000 0.057 0.000 0.975 68 Q CA 1.172 56.999 55.803 0.041 0.000 0.866 68 Q CB -0.486 28.271 28.738 0.032 0.000 0.915 68 Q HN 0.796 nan 8.270 nan 0.000 0.440 69 A N 0.553 123.426 122.820 0.090 0.000 2.066 69 A HA -0.155 4.165 4.320 0.000 0.000 0.218 69 A C 2.225 179.852 177.584 0.072 0.000 1.157 69 A CA 1.558 53.667 52.037 0.119 0.000 0.670 69 A CB -0.802 18.346 19.000 0.247 0.000 0.804 69 A HN 0.525 nan 8.150 nan 0.000 0.453 70 T N -2.444 112.143 114.554 0.055 0.000 2.803 70 T HA -0.146 4.204 4.350 0.000 0.000 0.269 70 T C 1.975 176.688 174.700 0.021 0.000 1.052 70 T CA 1.881 63.999 62.100 0.030 0.000 1.136 70 T CB -0.605 68.279 68.868 0.027 0.000 0.864 70 T HN 0.290 nan 8.240 nan 0.000 0.467 71 S N 2.056 117.771 115.700 0.026 0.000 2.356 71 S HA 0.093 4.563 4.470 0.000 0.000 0.223 71 S C 1.541 176.151 174.600 0.018 0.000 1.032 71 S CA 1.117 59.329 58.200 0.020 0.000 1.005 71 S CB -0.540 62.672 63.200 0.021 0.000 0.867 71 S HN 0.581 nan 8.310 nan 0.000 0.449 72 I N 1.884 122.468 120.570 0.025 0.000 3.518 72 I HA 0.014 4.185 4.170 0.000 0.000 0.305 72 I C -0.231 175.892 176.117 0.010 0.000 1.204 72 I CA 0.533 61.846 61.300 0.022 0.000 1.211 72 I CB -0.361 37.661 38.000 0.036 0.000 1.018 72 I HN 0.066 nan 8.210 nan 0.000 0.500 73 D N -0.138 120.261 120.400 -0.003 0.000 3.617 73 D HA 0.019 4.659 4.640 0.000 0.000 0.264 73 D C 0.235 176.533 176.300 -0.004 0.000 1.579 73 D CA 0.116 54.115 54.000 -0.002 0.000 0.817 73 D CB 0.300 41.098 40.800 -0.003 0.000 1.516 73 D HN 0.282 nan 8.370 nan 0.000 0.619 74 T N -1.838 112.714 114.554 -0.003 0.000 2.927 74 T HA 0.688 5.038 4.350 0.000 0.000 0.286 74 T C -0.231 174.471 174.700 0.004 0.000 1.040 74 T CA -0.767 61.331 62.100 -0.003 0.000 1.010 74 T CB 2.616 71.478 68.868 -0.009 0.000 1.177 74 T HN -0.119 nan 8.240 nan 0.000 0.546 75 N N 0.368 119.071 118.700 0.006 0.000 2.621 75 N HA 0.492 5.232 4.740 0.000 0.000 0.271 75 N C -1.161 174.357 175.510 0.013 0.000 1.181 75 N CA -0.519 52.537 53.050 0.010 0.000 0.805 75 N CB 1.150 39.642 38.487 0.009 0.000 1.351 75 N HN 0.908 nan 8.380 nan 0.000 0.539 76 V N -0.166 119.759 119.914 0.018 0.000 3.130 76 V HA 0.762 4.882 4.120 0.000 0.000 0.310 76 V C -0.217 175.892 176.094 0.026 0.000 1.158 76 V CA -0.928 61.386 62.300 0.022 0.000 1.029 76 V CB 1.589 33.427 31.823 0.026 0.000 1.057 76 V HN 0.406 nan 8.190 nan 0.000 0.436 77 S N 1.131 116.848 115.700 0.028 0.000 2.442 77 S HA 0.735 5.205 4.470 0.000 0.000 0.297 77 S C -0.695 173.925 174.600 0.033 0.000 1.131 77 S CA -0.411 57.805 58.200 0.028 0.000 1.092 77 S CB 0.886 64.101 63.200 0.025 0.000 0.998 77 S HN 1.057 nan 8.310 nan 0.000 0.478 78 V N 5.619 125.553 119.914 0.032 0.000 2.407 78 V HA 0.608 4.729 4.120 0.000 0.000 0.291 78 V C 0.331 176.440 176.094 0.025 0.000 1.018 78 V CA -0.558 61.763 62.300 0.035 0.000 0.842 78 V CB 1.114 32.964 31.823 0.044 0.000 0.996 78 V HN 1.050 nan 8.190 nan 0.000 0.426 79 T N 1.011 115.579 114.554 0.023 0.000 2.864 79 T HA 0.814 5.165 4.350 0.000 0.000 0.289 79 T C -0.163 174.541 174.700 0.007 0.000 1.082 79 T CA -0.500 61.607 62.100 0.011 0.000 1.009 79 T CB 2.107 70.981 68.868 0.011 0.000 1.234 79 T HN 0.747 nan 8.240 nan 0.000 0.526 80 S N -0.190 115.502 115.700 -0.012 0.000 2.648 80 S HA 0.974 5.445 4.470 0.000 0.000 0.305 80 S C -0.373 174.199 174.600 -0.047 0.000 1.094 80 S CA -0.378 57.802 58.200 -0.033 0.000 0.983 80 S CB 1.356 64.521 63.200 -0.058 0.000 1.101 80 S HN 1.812 nan 8.310 nan 0.000 0.514 84 Q N 0.453 120.230 119.800 -0.038 0.000 2.325 84 Q HA 0.362 4.703 4.340 0.000 0.000 0.270 84 Q C -0.387 175.672 176.000 0.097 0.000 1.020 84 Q CA -0.818 55.021 55.803 0.060 0.000 0.785 84 Q CB 1.618 30.350 28.738 -0.010 0.000 1.259 84 Q HN 0.063 nan 8.270 nan 0.000 0.452 85 Y N 1.687 122.038 120.300 0.084 0.000 2.384 85 Y HA -0.270 4.280 4.550 0.000 0.000 0.289 85 Y C 2.111 177.552 175.900 -0.764 0.000 1.152 85 Y CA 1.795 59.729 58.100 -0.276 0.000 1.258 85 Y CB 0.062 38.437 38.460 -0.142 0.000 0.979 85 Y HN 0.689 nan 8.280 nan 0.000 0.549 86 E N -0.272 119.410 120.200 -0.863 0.000 2.333 86 E HA -0.173 4.177 4.350 0.000 0.000 0.198 86 E C 1.437 177.847 176.600 -0.316 0.000 1.007 86 E CA 0.835 56.660 56.400 -0.959 0.000 0.845 86 E CB -0.168 29.249 29.700 -0.472 0.000 0.766 86 E HN 0.263 nan 8.360 nan 0.000 0.507 87 K N 1.235 121.530 120.400 -0.176 0.000 2.366 87 K HA -0.005 4.315 4.320 0.000 0.000 0.198 87 K C 2.129 178.722 176.600 -0.012 0.000 1.044 87 K CA 0.774 57.032 56.287 -0.047 0.000 0.973 87 K CB -0.101 32.406 32.500 0.012 0.000 0.767 87 K HN 0.517 nan 8.250 nan 0.000 0.475 88 I N -2.091 118.461 120.570 -0.030 0.000 3.793 88 I HA 0.225 4.396 4.170 0.000 0.000 0.315 88 I C 0.593 176.750 176.117 0.065 0.000 1.275 88 I CA -0.449 60.863 61.300 0.020 0.000 1.214 88 I CB -0.078 37.926 38.000 0.006 0.000 1.018 88 I HN -0.259 nan 8.210 nan 0.000 0.439 89 A N 1.669 124.532 122.820 0.072 0.000 2.531 89 A HA 0.416 4.736 4.320 0.000 0.000 0.236 89 A C 1.542 179.182 177.584 0.094 0.000 1.062 89 A CA 0.701 52.816 52.037 0.130 0.000 0.760 89 A CB -0.507 18.586 19.000 0.155 0.000 0.995 89 A HN 1.138 nan 8.150 nan 0.000 0.501 90 G N 1.498 110.356 108.800 0.098 0.000 2.159 90 G HA2 -0.213 3.747 3.960 0.000 0.000 0.256 90 G HA3 -0.213 3.747 3.960 0.000 0.000 0.256 90 G C 0.459 175.410 174.900 0.085 0.000 0.977 90 G CA 0.388 45.538 45.100 0.083 0.000 0.652 90 G HN 1.214 nan 8.290 nan 0.000 0.531 91 S N 0.800 116.553 115.700 0.087 0.000 2.549 91 S HA 0.335 4.805 4.470 0.000 0.000 0.283 91 S C 1.032 175.699 174.600 0.112 0.000 1.320 91 S CA -0.008 58.245 58.200 0.089 0.000 1.058 91 S CB 1.131 64.375 63.200 0.074 0.000 0.882 91 S HN 0.310 nan 8.310 nan 0.000 0.498 92 D N 1.190 121.674 120.400 0.140 0.000 2.183 92 D HA 0.056 4.697 4.640 0.000 0.000 0.205 92 D C 0.272 176.706 176.300 0.223 0.000 0.962 92 D CA 0.991 55.122 54.000 0.218 0.000 0.849 92 D CB 0.322 41.271 40.800 0.249 0.000 0.978 92 D HN 0.249 nan 8.370 nan 0.000 0.488 93 V N 0.882 120.893 119.914 0.162 0.000 2.876 93 V HA 0.385 4.505 4.120 0.000 0.000 0.312 93 V C -0.344 175.773 176.094 0.038 0.000 1.085 93 V CA -0.836 61.528 62.300 0.106 0.000 0.945 93 V CB 3.106 35.038 31.823 0.182 0.000 1.017 93 V HN -0.269 nan 8.190 nan 0.000 0.428 94 V N 4.891 124.780 119.914 -0.042 0.000 2.525 94 V HA 0.535 4.655 4.120 0.000 0.000 0.299 94 V C -0.598 175.413 176.094 -0.138 0.000 1.034 94 V CA -0.296 61.960 62.300 -0.073 0.000 0.863 94 V CB 1.789 33.558 31.823 -0.091 0.000 0.999 94 V HN 0.691 nan 8.190 nan 0.000 0.423 95 I N 6.011 126.528 120.570 -0.088 0.000 2.355 95 I HA 0.492 4.663 4.170 0.000 0.000 0.288 95 I C -0.496 175.563 176.117 -0.096 0.000 0.999 95 I CA -0.402 60.837 61.300 -0.102 0.000 1.163 95 I CB 1.676 39.655 38.000 -0.035 0.000 1.316 95 I HN 0.423 nan 8.210 nan 0.000 0.454 96 I N 5.964 126.442 120.570 -0.154 0.000 2.297 96 I HA 0.177 4.347 4.170 0.000 0.000 0.291 96 I C 0.971 177.050 176.117 -0.064 0.000 1.033 96 I CA -0.020 61.209 61.300 -0.118 0.000 1.253 96 I CB 1.207 39.075 38.000 -0.221 0.000 1.396 96 I HN 0.664 nan 8.210 nan 0.000 0.476 97 T N 1.347 115.894 114.554 -0.012 0.000 3.040 97 T HA 0.340 4.690 4.350 0.000 0.000 0.266 97 T C 0.707 175.424 174.700 0.028 0.000 1.005 97 T CA -0.327 61.777 62.100 0.006 0.000 0.906 97 T CB 0.340 69.213 68.868 0.010 0.000 1.082 97 T HN 0.517 nan 8.240 nan 0.000 0.531 98 A N 0.829 123.677 122.820 0.047 0.000 2.545 98 A HA 0.630 4.951 4.320 0.000 0.000 0.253 98 A C 1.010 178.636 177.584 0.069 0.000 1.074 98 A CA 0.521 52.603 52.037 0.075 0.000 0.760 98 A CB -0.894 18.181 19.000 0.126 0.000 1.005 98 A HN 1.368 nan 8.150 nan 0.000 0.506 99 G N 0.821 109.659 108.800 0.062 0.000 2.359 99 G HA2 0.372 4.332 3.960 0.000 0.000 0.293 99 G HA3 0.372 4.332 3.960 0.000 0.000 0.293 99 G C -1.049 173.879 174.900 0.047 0.000 1.300 99 G CA -0.945 44.196 45.100 0.068 0.000 0.888 99 G HN 0.809 nan 8.290 nan 0.000 0.541 100 L N 0.512 121.762 121.223 0.047 0.000 2.379 100 L HA 0.500 4.841 4.340 0.000 0.000 0.269 100 L C 1.960 178.854 176.870 0.039 0.000 1.084 100 L CA -0.045 54.797 54.840 0.003 0.000 0.802 100 L CB 1.662 43.671 42.059 -0.083 0.000 1.175 100 L HN 0.949 nan 8.230 nan 0.000 0.448 101 T N -2.118 112.461 114.554 0.042 0.000 3.037 101 T HA 0.122 4.472 4.350 0.000 0.000 0.252 101 T C 0.410 175.242 174.700 0.221 0.000 1.073 101 T CA 0.019 62.195 62.100 0.126 0.000 1.091 101 T CB 0.228 69.137 68.868 0.068 0.000 0.935 101 T HN 0.722 nan 8.240 nan 0.000 0.488 102 K N 0.833 121.290 120.400 0.095 0.000 2.152 102 K HA 0.608 4.928 4.320 0.000 0.000 0.257 102 K C -0.054 176.488 176.600 -0.096 0.000 0.961 102 K CA -0.481 55.878 56.287 0.119 0.000 0.816 102 K CB 0.370 32.949 32.500 0.131 0.000 1.501 102 K HN 0.046 nan 8.250 nan 0.000 0.417 106 E N 0.254 120.515 120.200 0.101 0.000 2.465 106 E HA 0.016 4.367 4.350 0.000 0.000 0.195 106 E C -0.613 176.062 176.600 0.125 0.000 1.028 106 E CA -0.246 56.207 56.400 0.088 0.000 0.899 106 E CB 0.073 29.807 29.700 0.056 0.000 1.032 106 E HN 0.187 nan 8.360 nan 0.000 0.468 107 W N 2.347 123.639 121.300 -0.013 0.000 2.343 107 W HA 0.029 4.690 4.660 0.000 0.000 0.337 107 W C 0.087 176.597 176.519 -0.015 0.000 1.320 107 W CA 0.707 58.044 57.345 -0.014 0.000 1.290 107 W CB 0.475 29.926 29.460 -0.015 0.000 1.206 107 W HN -0.230 nan 8.180 nan 0.000 0.565 108 S N 5.783 121.087 115.700 -0.659 0.000 2.614 108 S HA 0.370 4.841 4.470 0.000 0.000 0.275 108 S C 0.712 174.839 174.600 -0.788 0.000 1.161 108 S CA -0.848 56.938 58.200 -0.689 0.000 0.969 108 S CB 0.908 63.928 63.200 -0.299 0.000 1.059 108 S HN 0.688 nan 8.310 nan 0.000 0.482 109 R N 2.808 122.800 120.500 -0.847 0.000 2.096 109 R HA -0.072 4.268 4.340 0.000 0.000 0.235 109 R C 1.261 177.415 176.300 -0.244 0.000 1.127 109 R CA 1.550 57.345 56.100 -0.508 0.000 0.968 109 R CB -0.359 29.711 30.300 -0.383 0.000 0.861 109 R HN 0.550 nan 8.270 nan 0.000 0.440 110 N N 0.921 119.493 118.700 -0.213 0.000 2.272 110 N HA -0.138 4.602 4.740 0.000 0.000 0.185 110 N C 0.926 176.398 175.510 -0.063 0.000 1.014 110 N CA 1.224 54.209 53.050 -0.109 0.000 0.870 110 N CB -0.275 38.155 38.487 -0.096 0.000 0.975 110 N HN 0.186 nan 8.380 nan 0.000 0.433 111 D N 0.094 120.449 120.400 -0.075 0.000 2.312 111 D HA -0.004 4.637 4.640 0.000 0.000 0.211 111 D C 1.560 177.948 176.300 0.147 0.000 0.964 111 D CA 0.274 54.286 54.000 0.021 0.000 0.877 111 D CB -0.003 40.805 40.800 0.015 0.000 0.924 111 D HN 0.321 nan 8.370 nan 0.000 0.515 112 L N 0.308 121.591 121.223 0.101 0.000 2.552 112 L HA -0.021 4.319 4.340 0.000 0.000 0.227 112 L C 2.054 179.052 176.870 0.214 0.000 1.146 112 L CA -0.188 54.786 54.840 0.223 0.000 0.858 112 L CB -0.158 41.962 42.059 0.102 0.000 0.969 112 L HN 0.038 nan 8.230 nan 0.000 0.451 113 L N 2.143 123.423 121.223 0.094 0.000 1.963 113 L HA -0.153 4.187 4.340 0.000 0.000 0.220 113 L C -0.261 176.604 176.870 -0.009 0.000 1.076 113 L CA 2.421 57.281 54.840 0.033 0.000 0.772 113 L CB -1.724 40.332 42.059 -0.006 0.000 0.892 113 L HN 0.117 nan 8.230 nan 0.000 0.435 114 P HA -0.203 nan 4.420 nan 0.000 0.218 114 P C 1.717 178.855 177.300 -0.270 0.000 1.148 114 P CA 1.798 64.744 63.100 -0.258 0.000 0.822 114 P CB -0.248 31.192 31.700 -0.433 0.000 0.784 115 F N 0.717 120.671 119.950 0.007 0.000 2.128 115 F HA -0.040 4.487 4.527 0.000 0.000 0.295 115 F C 2.277 178.090 175.800 0.022 0.000 1.100 115 F CA 1.118 59.127 58.000 0.015 0.000 1.260 115 F CB -1.206 37.804 39.000 0.017 0.000 1.009 115 F HN -0.111 nan 8.300 nan 0.000 0.476 116 N N 0.279 119.108 118.700 0.213 0.000 2.416 116 N HA 0.035 4.776 4.740 0.000 0.000 0.177 116 N C 1.911 177.473 175.510 0.087 0.000 1.036 116 N CA 0.934 54.065 53.050 0.135 0.000 0.901 116 N CB -0.536 38.022 38.487 0.118 0.000 0.976 116 N HN 0.215 nan 8.380 nan 0.000 0.444 117 A N 1.663 124.518 122.820 0.058 0.000 1.883 117 A HA -0.200 4.120 4.320 0.000 0.000 0.217 117 A C 2.193 179.801 177.584 0.040 0.000 1.186 117 A CA 1.536 53.595 52.037 0.037 0.000 0.624 117 A CB -0.512 18.494 19.000 0.010 0.000 0.822 117 A HN 0.226 nan 8.150 nan 0.000 0.444 118 K N -0.468 119.954 120.400 0.037 0.000 2.020 118 K HA -0.168 4.152 4.320 0.000 0.000 0.212 118 K C 1.816 178.454 176.600 0.065 0.000 1.050 118 K CA 1.993 58.304 56.287 0.040 0.000 0.929 118 K CB -0.363 32.162 32.500 0.041 0.000 0.714 118 K HN 0.568 nan 8.250 nan 0.000 0.443 119 I N 0.828 121.451 120.570 0.088 0.000 2.252 119 I HA -0.275 3.895 4.170 0.000 0.000 0.245 119 I C 2.083 178.271 176.117 0.118 0.000 1.102 119 I CA 0.676 62.042 61.300 0.111 0.000 1.385 119 I CB -0.243 37.827 38.000 0.116 0.000 1.064 119 I HN 0.192 nan 8.210 nan 0.000 0.414 120 I N 0.878 121.512 120.570 0.106 0.000 2.286 120 I HA -0.230 3.940 4.170 0.000 0.000 0.248 120 I C 2.628 178.819 176.117 0.124 0.000 1.115 120 I CA 1.559 62.941 61.300 0.137 0.000 1.392 120 I CB -1.142 36.933 38.000 0.124 0.000 1.065 120 I HN 0.263 nan 8.210 nan 0.000 0.418 121 R N 0.316 120.849 120.500 0.055 0.000 2.092 121 R HA -0.183 4.157 4.340 0.000 0.000 0.231 121 R C 2.162 178.452 176.300 -0.017 0.000 1.119 121 R CA 1.249 57.344 56.100 -0.008 0.000 0.970 121 R CB -0.253 30.037 30.300 -0.016 0.000 0.864 121 R HN 0.435 nan 8.270 nan 0.000 0.440 122 E N 0.563 120.784 120.200 0.035 0.000 2.051 122 E HA -0.166 4.184 4.350 0.000 0.000 0.192 122 E C 1.881 178.476 176.600 -0.008 0.000 0.991 122 E CA 1.350 57.777 56.400 0.044 0.000 0.799 122 E CB 0.177 29.955 29.700 0.130 0.000 0.748 122 E HN 0.084 nan 8.360 nan 0.000 0.449 123 V N 1.284 121.249 119.914 0.085 0.000 2.407 123 V HA -0.272 3.848 4.120 0.000 0.000 0.248 123 V C 2.455 178.557 176.094 0.014 0.000 1.055 123 V CA 1.729 64.081 62.300 0.086 0.000 1.049 123 V CB -0.846 31.110 31.823 0.221 0.000 0.662 123 V HN 0.428 nan 8.190 nan 0.000 0.455 124 A N -0.674 122.154 122.820 0.013 0.000 1.908 124 A HA -0.263 4.057 4.320 0.000 0.000 0.218 124 A C 2.197 179.600 177.584 -0.302 0.000 1.181 124 A CA 1.733 53.577 52.037 -0.322 0.000 0.627 124 A CB -0.477 18.193 19.000 -0.551 0.000 0.818 124 A HN 0.511 nan 8.150 nan 0.000 0.445 125 Q N -0.549 119.098 119.800 -0.254 0.000 2.124 125 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 125 Q C 2.208 178.019 176.000 -0.315 0.000 0.977 125 Q CA 1.571 57.226 55.803 -0.248 0.000 0.850 125 Q CB -1.050 27.579 28.738 -0.181 0.000 0.901 125 Q HN 0.660 nan 8.270 nan 0.000 0.429 126 G N 0.004 108.475 108.800 -0.548 0.000 2.402 126 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 126 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 126 G C 1.616 176.335 174.900 -0.303 0.000 1.162 126 G CA 0.863 45.466 45.100 -0.829 0.000 0.777 126 G HN 0.270 nan 8.290 nan 0.000 0.539 127 V N 1.071 120.863 119.914 -0.204 0.000 2.358 127 V HA -0.130 3.991 4.120 0.000 0.000 0.246 127 V C 2.655 178.721 176.094 -0.047 0.000 1.047 127 V CA 2.249 64.543 62.300 -0.009 0.000 1.035 127 V CB -0.387 31.536 31.823 0.167 0.000 0.658 127 V HN 0.512 nan 8.190 nan 0.000 0.452 128 K N 0.699 121.018 120.400 -0.135 0.000 2.113 128 K HA -0.270 4.051 4.320 0.000 0.000 0.208 128 K C 2.197 178.699 176.600 -0.164 0.000 1.047 128 K CA 2.140 58.334 56.287 -0.154 0.000 0.928 128 K CB -0.209 32.168 32.500 -0.205 0.000 0.716 128 K HN 0.405 nan 8.250 nan 0.000 0.446 129 K N -1.018 119.245 120.400 -0.228 0.000 2.044 129 K HA -0.094 4.226 4.320 0.000 0.000 0.204 129 K C 1.537 177.856 176.600 -0.469 0.000 1.049 129 K CA 1.280 57.333 56.287 -0.390 0.000 0.945 129 K CB -0.009 32.157 32.500 -0.556 0.000 0.724 129 K HN 0.235 nan 8.250 nan 0.000 0.440 130 Y N -0.513 119.763 120.300 -0.039 0.000 2.503 130 Y HA 0.122 4.672 4.550 0.000 0.000 0.277 130 Y C 0.579 176.486 175.900 0.012 0.000 1.102 130 Y CA -0.452 57.649 58.100 0.002 0.000 1.261 130 Y CB 0.660 39.140 38.460 0.034 0.000 1.096 130 Y HN 0.159 nan 8.280 nan 0.000 0.546 131 C N -1.847 117.529 119.300 0.126 0.000 2.891 131 C HA 0.422 4.882 4.460 0.000 0.000 0.342 131 C C 0.963 175.990 174.990 0.062 0.000 1.126 131 C CA -1.751 57.324 59.018 0.095 0.000 1.322 131 C CB 0.664 28.468 27.740 0.107 0.000 1.763 131 C HN 0.519 nan 8.230 nan 0.000 0.491 132 L N -0.028 121.230 121.223 0.059 0.000 4.505 132 L HA -0.335 4.005 4.340 0.000 0.000 0.469 132 L C 1.461 178.394 176.870 0.105 0.000 1.025 132 L CA 1.398 56.288 54.840 0.082 0.000 0.958 132 L CB -1.423 40.686 42.059 0.084 0.000 1.715 132 L HN 1.095 nan 8.230 nan 0.000 1.143 133 A N -0.334 122.536 122.820 0.084 0.000 2.313 133 A HA 0.445 4.765 4.320 0.000 0.000 0.261 133 A C -0.422 177.168 177.584 0.010 0.000 1.090 133 A CA -0.230 51.847 52.037 0.068 0.000 0.807 133 A CB 0.358 19.387 19.000 0.048 0.000 1.055 133 A HN 0.149 nan 8.150 nan 0.000 0.492 134 F N 2.016 121.778 119.950 -0.313 0.000 2.405 134 F HA 0.524 5.051 4.527 0.000 0.000 0.355 134 F C -0.365 175.256 175.800 -0.299 0.000 1.121 134 F CA -0.716 56.971 58.000 -0.522 0.000 1.112 134 F CB 1.022 39.193 39.000 -1.382 0.000 1.126 134 F HN 0.248 nan 8.300 nan 0.000 0.481 135 V N 8.021 127.500 119.914 -0.725 0.000 2.427 135 V HA 0.375 4.495 4.120 0.000 0.000 0.286 135 V C 0.088 175.717 176.094 -0.775 0.000 1.034 135 V CA -0.685 61.243 62.300 -0.620 0.000 0.893 135 V CB 1.481 33.022 31.823 -0.470 0.000 0.982 135 V HN 0.590 nan 8.190 nan 0.000 0.452 136 I N 5.225 125.467 120.570 -0.547 0.000 2.390 136 I HA 0.349 4.519 4.170 0.000 0.000 0.283 136 I C -0.388 175.535 176.117 -0.323 0.000 1.016 136 I CA -0.606 60.454 61.300 -0.399 0.000 1.151 136 I CB 1.772 39.639 38.000 -0.222 0.000 1.293 136 I HN 0.295 nan 8.210 nan 0.000 0.458 137 V N 7.203 126.922 119.914 -0.325 0.000 2.546 137 V HA 0.180 4.300 4.120 0.000 0.000 0.284 137 V C 0.757 176.758 176.094 -0.155 0.000 1.050 137 V CA -0.122 62.014 62.300 -0.274 0.000 0.981 137 V CB 1.850 33.503 31.823 -0.283 0.000 0.990 137 V HN 0.598 nan 8.190 nan 0.000 0.474 138 V N 1.949 121.798 119.914 -0.109 0.000 3.219 138 V HA 0.030 4.150 4.120 0.000 0.000 0.240 138 V C 1.065 177.150 176.094 -0.015 0.000 1.222 138 V CA 0.469 62.736 62.300 -0.056 0.000 1.181 138 V CB 0.385 32.188 31.823 -0.033 0.000 0.941 138 V HN 0.942 nan 8.190 nan 0.000 0.471 139 T N 2.862 117.408 114.554 -0.012 0.000 2.903 139 T HA -0.020 4.330 4.350 0.000 0.000 0.299 139 T C 0.150 174.875 174.700 0.041 0.000 1.041 139 T CA 0.646 62.761 62.100 0.025 0.000 1.138 139 T CB -0.057 68.824 68.868 0.022 0.000 1.040 139 T HN 0.239 nan 8.240 nan 0.000 0.524 140 N N 3.379 122.123 118.700 0.073 0.000 2.495 140 N HA 0.299 5.039 4.740 0.000 0.000 0.280 140 N C -2.490 173.053 175.510 0.054 0.000 1.168 140 N CA -1.917 51.179 53.050 0.076 0.000 0.978 140 N CB 1.204 39.752 38.487 0.100 0.000 1.191 140 N HN 0.343 nan 8.380 nan 0.000 0.497 141 P HA -0.016 nan 4.420 nan 0.000 0.274 141 P C 1.402 178.726 177.300 0.039 0.000 1.291 141 P CA -0.258 62.856 63.100 0.023 0.000 0.815 141 P CB 0.649 32.347 31.700 -0.004 0.000 0.897 142 L N 4.312 125.577 121.223 0.070 0.000 2.012 142 L HA -0.269 4.071 4.340 0.000 0.000 0.236 142 L C 1.509 178.393 176.870 0.023 0.000 1.099 142 L CA 2.454 57.322 54.840 0.048 0.000 0.821 142 L CB -1.080 41.022 42.059 0.071 0.000 0.918 142 L HN 0.368 nan 8.230 nan 0.000 0.445 143 D N -0.932 119.498 120.400 0.051 0.000 2.158 143 D HA -0.226 4.415 4.640 0.000 0.000 0.197 143 D C 2.185 178.508 176.300 0.038 0.000 0.995 143 D CA 1.661 55.696 54.000 0.058 0.000 0.846 143 D CB -0.262 40.580 40.800 0.070 0.000 0.941 143 D HN 0.581 nan 8.370 nan 0.000 0.456 144 C N 0.848 120.163 119.300 0.025 0.000 2.476 144 C HA -0.079 4.382 4.460 0.000 0.000 0.278 144 C C 2.704 177.694 174.990 0.000 0.000 1.274 144 C CA 0.280 59.310 59.018 0.020 0.000 1.713 144 C CB -0.792 26.957 27.740 0.015 0.000 2.039 144 C HN 0.225 nan 8.230 nan 0.000 0.484 145 M N 0.889 120.486 119.600 -0.005 0.000 2.213 145 M HA -0.070 4.410 4.480 0.000 0.000 0.263 145 M C 2.056 178.327 176.300 -0.047 0.000 1.062 145 M CA 1.402 56.698 55.300 -0.006 0.000 1.105 145 M CB -1.401 31.201 32.600 0.003 0.000 1.385 145 M HN 0.348 nan 8.290 nan 0.000 0.417 146 V N 0.106 119.936 119.914 -0.139 0.000 2.307 146 V HA -0.253 3.867 4.120 0.000 0.000 0.245 146 V C 2.462 178.250 176.094 -0.509 0.000 1.045 146 V CA 1.778 63.878 62.300 -0.334 0.000 1.024 146 V CB -0.950 30.597 31.823 -0.460 0.000 0.651 146 V HN 0.464 nan 8.190 nan 0.000 0.449 147 K N -0.375 119.783 120.400 -0.403 0.000 2.057 147 K HA -0.244 4.076 4.320 0.000 0.000 0.207 147 K C 2.349 178.942 176.600 -0.011 0.000 1.049 147 K CA 1.919 58.106 56.287 -0.166 0.000 0.931 147 K CB -0.496 32.084 32.500 0.133 0.000 0.714 147 K HN 0.556 nan 8.250 nan 0.000 0.440 148 C N 0.530 119.824 119.300 -0.010 0.000 2.432 148 C HA -0.140 4.320 4.460 0.000 0.000 0.277 148 C C 2.455 177.442 174.990 -0.005 0.000 1.249 148 C CA 0.845 59.868 59.018 0.009 0.000 1.725 148 C CB -1.255 26.497 27.740 0.019 0.000 2.028 148 C HN 0.637 nan 8.230 nan 0.000 0.477 149 F N 0.532 120.416 119.950 -0.110 0.000 2.186 149 F HA -0.078 4.449 4.527 0.000 0.000 0.299 149 F C 2.542 178.290 175.800 -0.087 0.000 1.090 149 F CA 2.279 60.214 58.000 -0.108 0.000 1.307 149 F CB -0.913 38.006 39.000 -0.136 0.000 1.019 149 F HN 0.477 nan 8.300 nan 0.000 0.489 150 H N 0.244 119.248 119.070 -0.110 0.000 2.321 150 H HA -0.150 4.406 4.556 0.000 0.000 0.300 150 H C 1.980 177.231 175.328 -0.128 0.000 1.087 150 H CA 2.162 58.153 56.048 -0.094 0.000 1.319 150 H CB -0.143 29.634 29.762 0.025 0.000 1.379 150 H HN 0.408 nan 8.280 nan 0.000 0.501 151 E N 0.351 120.461 120.200 -0.149 0.000 2.051 151 E HA -0.148 4.202 4.350 0.000 0.000 0.192 151 E C 2.449 178.900 176.600 -0.249 0.000 0.991 151 E CA 0.883 57.173 56.400 -0.183 0.000 0.799 151 E CB -0.104 29.573 29.700 -0.038 0.000 0.748 151 E HN 0.522 nan 8.360 nan 0.000 0.449 152 A N 1.349 124.013 122.820 -0.261 0.000 1.902 152 A HA -0.195 4.125 4.320 0.000 0.000 0.217 152 A C 2.334 179.691 177.584 -0.379 0.000 1.181 152 A CA 2.009 53.876 52.037 -0.283 0.000 0.623 152 A CB -0.556 18.289 19.000 -0.259 0.000 0.818 152 A HN 0.332 nan 8.150 nan 0.000 0.443 153 S N -1.975 113.377 115.700 -0.579 0.000 2.425 153 S HA 0.319 4.789 4.470 0.000 0.000 0.225 153 S C 1.636 176.016 174.600 -0.367 0.000 1.024 153 S CA 1.309 59.166 58.200 -0.571 0.000 0.951 153 S CB -0.486 62.137 63.200 -0.961 0.000 0.796 153 S HN 1.975 nan 8.310 nan 0.000 0.498 154 G N 0.635 109.208 108.800 -0.377 0.000 2.148 154 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 154 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 154 G C -0.119 174.655 174.900 -0.210 0.000 0.981 154 G CA 0.308 45.231 45.100 -0.296 0.000 0.670 154 G HN 0.505 nan 8.290 nan 0.000 0.528 155 L N 1.161 122.285 121.223 -0.165 0.000 2.464 155 L HA 0.465 4.806 4.340 0.000 0.000 0.264 155 L C -1.351 175.571 176.870 0.086 0.000 1.199 155 L CA -1.368 53.469 54.840 -0.005 0.000 0.818 155 L CB 0.082 42.193 42.059 0.088 0.000 1.102 155 L HN -0.071 nan 8.230 nan 0.000 0.473 156 P HA 0.041 nan 4.420 nan 0.000 0.267 156 P C -0.026 177.375 177.300 0.168 0.000 1.200 156 P CA -0.038 63.130 63.100 0.113 0.000 0.772 156 P CB 0.433 32.183 31.700 0.084 0.000 0.855 157 K N 1.876 122.314 120.400 0.064 0.000 2.152 157 K HA -0.163 4.157 4.320 0.000 0.000 0.206 157 K C 1.439 178.044 176.600 0.008 0.000 1.048 157 K CA 1.582 57.780 56.287 -0.149 0.000 0.933 157 K CB -0.376 31.846 32.500 -0.462 0.000 0.721 157 K HN 0.557 nan 8.250 nan 0.000 0.447 158 N N 0.123 118.867 118.700 0.074 0.000 2.461 158 N HA -0.076 4.664 4.740 0.000 0.000 0.188 158 N C 0.840 176.499 175.510 0.249 0.000 1.134 158 N CA 0.647 53.784 53.050 0.145 0.000 0.878 158 N CB 0.243 38.804 38.487 0.123 0.000 0.972 158 N HN 0.121 nan 8.380 nan 0.000 0.456 159 M N 0.761 120.490 119.600 0.214 0.000 2.404 159 M HA 0.294 4.774 4.480 0.000 0.000 0.271 159 M C -0.511 175.778 176.300 -0.018 0.000 1.128 159 M CA -0.162 55.279 55.300 0.235 0.000 0.982 159 M CB 0.688 33.394 32.600 0.178 0.000 1.445 159 M HN -0.164 nan 8.290 nan 0.000 0.495 160 V N 0.613 120.549 119.914 0.037 0.000 2.686 160 V HA 0.617 4.737 4.120 0.000 0.000 0.306 160 V C -0.364 175.761 176.094 0.051 0.000 1.065 160 V CA -1.042 61.234 62.300 -0.041 0.000 0.894 160 V CB 2.387 34.317 31.823 0.179 0.000 1.004 160 V HN 0.534 nan 8.190 nan 0.000 0.424 161 C N 1.662 120.878 119.300 -0.139 0.000 3.318 161 C HA 1.006 5.466 4.460 0.000 0.000 0.322 161 C C 0.115 175.042 174.990 -0.106 0.000 1.398 161 C CA -0.357 58.667 59.018 0.009 0.000 1.339 161 C CB 1.381 29.154 27.740 0.057 0.000 1.668 161 C HN 1.233 nan 8.230 nan 0.000 0.462 162 G N 1.526 110.312 108.800 -0.023 0.000 2.530 162 G HA2 0.591 4.551 3.960 0.000 0.000 0.316 162 G HA3 0.591 4.551 3.960 0.000 0.000 0.316 162 G C -0.718 174.154 174.900 -0.046 0.000 1.298 162 G CA -0.420 44.639 45.100 -0.068 0.000 0.948 162 G HN 0.975 nan 8.290 nan 0.000 0.486 163 M N 2.789 122.346 119.600 -0.073 0.000 2.162 163 M HA 0.581 5.061 4.480 0.000 0.000 0.356 163 M C 0.300 176.519 176.300 -0.136 0.000 1.303 163 M CA -0.069 55.191 55.300 -0.067 0.000 1.116 163 M CB 0.905 33.473 32.600 -0.053 0.000 1.632 163 M HN 0.731 nan 8.290 nan 0.000 0.469 164 A N 4.742 127.466 122.820 -0.160 0.000 1.766 164 A HA 0.108 4.428 4.320 0.000 0.000 0.172 164 A C 1.233 178.696 177.584 -0.202 0.000 1.489 164 A CA 0.172 51.990 52.037 -0.366 0.000 1.662 164 A CB -0.084 18.663 19.000 -0.422 0.000 1.591 164 A HN 0.786 nan 8.150 nan 0.000 0.804 165 N N 0.554 119.216 118.700 -0.062 0.000 2.348 165 N HA -0.102 4.639 4.740 0.000 0.000 0.185 165 N C 1.447 176.971 175.510 0.023 0.000 1.019 165 N CA 1.249 54.310 53.050 0.018 0.000 0.880 165 N CB -0.012 38.500 38.487 0.043 0.000 0.965 165 N HN 0.277 nan 8.380 nan 0.000 0.437 166 V N 1.023 120.940 119.914 0.004 0.000 2.358 166 V HA -0.172 3.948 4.120 0.000 0.000 0.246 166 V C 2.112 178.213 176.094 0.011 0.000 1.047 166 V CA 1.126 63.435 62.300 0.014 0.000 1.035 166 V CB -0.360 31.471 31.823 0.014 0.000 0.658 166 V HN 0.301 nan 8.190 nan 0.000 0.452 167 L N 0.403 121.622 121.223 -0.006 0.000 2.005 167 L HA -0.146 4.194 4.340 0.000 0.000 0.207 167 L C 2.170 179.060 176.870 0.033 0.000 1.072 167 L CA 2.096 56.940 54.840 0.007 0.000 0.744 167 L CB -1.013 41.044 42.059 -0.004 0.000 0.895 167 L HN 0.309 nan 8.230 nan 0.000 0.433 168 D N -0.641 119.799 120.400 0.065 0.000 2.123 168 D HA -0.170 4.470 4.640 0.000 0.000 0.196 168 D C 2.177 178.524 176.300 0.078 0.000 0.992 168 D CA 1.717 55.774 54.000 0.095 0.000 0.833 168 D CB -0.126 40.754 40.800 0.133 0.000 0.954 168 D HN 0.391 nan 8.370 nan 0.000 0.455 169 S N 0.576 116.331 115.700 0.092 0.000 2.402 169 S HA -0.073 4.397 4.470 0.000 0.000 0.229 169 S C 2.125 176.762 174.600 0.060 0.000 1.021 169 S CA 0.867 59.150 58.200 0.139 0.000 0.974 169 S CB -0.090 63.172 63.200 0.104 0.000 0.800 169 S HN 0.363 nan 8.310 nan 0.000 0.484 170 A N 1.915 124.736 122.820 0.000 0.000 1.933 170 A HA -0.117 4.203 4.320 0.000 0.000 0.218 170 A C 2.169 179.658 177.584 -0.158 0.000 1.175 170 A CA 1.350 53.353 52.037 -0.057 0.000 0.628 170 A CB -0.385 18.590 19.000 -0.041 0.000 0.814 170 A HN 0.405 nan 8.150 nan 0.000 0.444 171 R N -1.914 118.465 120.500 -0.202 0.000 2.057 171 R HA -0.024 4.316 4.340 0.000 0.000 0.229 171 R C 2.014 177.868 176.300 -0.742 0.000 1.136 171 R CA 1.333 57.091 56.100 -0.571 0.000 0.952 171 R CB -0.533 29.556 30.300 -0.352 0.000 0.848 171 R HN 0.486 nan 8.270 nan 0.000 0.430 172 F N 2.137 121.856 119.950 -0.385 0.000 2.065 172 F HA -0.225 4.302 4.527 0.000 0.000 0.298 172 F C 2.025 177.731 175.800 -0.157 0.000 1.112 172 F CA 1.692 59.596 58.000 -0.160 0.000 1.212 172 F CB -0.398 38.581 39.000 -0.036 0.000 0.975 172 F HN -0.115 nan 8.300 nan 0.000 0.476 173 R N -0.579 119.865 120.500 -0.093 0.000 2.081 173 R HA -0.185 4.155 4.340 0.000 0.000 0.235 173 R C 2.293 178.510 176.300 -0.138 0.000 1.131 173 R CA 1.542 57.540 56.100 -0.170 0.000 0.960 173 R CB -0.437 29.786 30.300 -0.128 0.000 0.856 173 R HN 0.097 nan 8.270 nan 0.000 0.436 174 R N 0.823 121.209 120.500 -0.190 0.000 2.073 174 R HA -0.078 4.262 4.340 0.000 0.000 0.234 174 R C 1.847 178.171 176.300 0.041 0.000 1.134 174 R CA 1.682 57.708 56.100 -0.123 0.000 0.952 174 R CB -0.657 29.526 30.300 -0.196 0.000 0.850 174 R HN 0.223 nan 8.270 nan 0.000 0.433 175 F N -0.180 119.800 119.950 0.049 0.000 2.126 175 F HA -0.173 4.354 4.527 0.000 0.000 0.299 175 F C 2.182 177.995 175.800 0.022 0.000 1.096 175 F CA 0.736 58.768 58.000 0.053 0.000 1.255 175 F CB -0.254 38.811 39.000 0.108 0.000 0.997 175 F HN -0.002 nan 8.300 nan 0.000 0.479 176 I N 0.237 120.904 120.570 0.161 0.000 2.252 176 I HA -0.270 3.900 4.170 0.000 0.000 0.245 176 I C 2.749 178.858 176.117 -0.013 0.000 1.102 176 I CA 1.013 62.327 61.300 0.024 0.000 1.385 176 I CB -0.713 37.211 38.000 -0.126 0.000 1.064 176 I HN 0.082 nan 8.210 nan 0.000 0.414 177 A N 0.709 123.515 122.820 -0.024 0.000 1.908 177 A HA -0.256 4.064 4.320 0.000 0.000 0.218 177 A C 1.955 179.542 177.584 0.005 0.000 1.181 177 A CA 2.172 54.189 52.037 -0.032 0.000 0.627 177 A CB -0.613 18.366 19.000 -0.036 0.000 0.818 177 A HN 0.355 nan 8.150 nan 0.000 0.445 178 D N -1.026 119.402 120.400 0.048 0.000 2.117 178 D HA -0.152 4.488 4.640 0.000 0.000 0.197 178 D C 2.103 178.428 176.300 0.042 0.000 0.987 178 D CA 1.781 55.813 54.000 0.055 0.000 0.829 178 D CB -0.363 40.492 40.800 0.092 0.000 0.961 178 D HN 0.558 nan 8.370 nan 0.000 0.460 179 Q N 0.580 120.408 119.800 0.047 0.000 2.046 179 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 179 Q C 2.036 178.052 176.000 0.028 0.000 0.975 179 Q CA 1.139 56.964 55.803 0.038 0.000 0.836 179 Q CB -0.367 28.398 28.738 0.045 0.000 0.896 179 Q HN 0.285 nan 8.270 nan 0.000 0.428 180 L N 0.214 121.439 121.223 0.005 0.000 2.492 180 L HA 0.081 4.421 4.340 0.000 0.000 0.223 180 L C -0.028 176.849 176.870 0.012 0.000 1.132 180 L CA 0.455 55.295 54.840 -0.000 0.000 0.850 180 L CB -0.311 41.693 42.059 -0.092 0.000 0.966 180 L HN 0.315 nan 8.230 nan 0.000 0.454 181 E N 0.694 120.899 120.200 0.009 0.000 2.320 181 E HA -0.202 4.148 4.350 0.000 0.000 0.234 181 E C -0.398 176.205 176.600 0.004 0.000 1.183 181 E CA 0.270 56.677 56.400 0.012 0.000 0.713 181 E CB -1.361 28.353 29.700 0.024 0.000 1.226 181 E HN 0.456 nan 8.360 nan 0.000 0.382 182 I N -0.038 120.522 120.570 -0.016 0.000 2.730 182 I HA 0.209 4.379 4.170 0.000 0.000 0.298 182 I C 0.518 176.614 176.117 -0.035 0.000 1.089 182 I CA -0.933 60.350 61.300 -0.028 0.000 1.041 182 I CB 2.012 39.975 38.000 -0.062 0.000 1.235 182 I HN 0.026 nan 8.210 nan 0.000 0.423 183 S N 5.785 121.467 115.700 -0.030 0.000 2.560 183 S HA 0.178 4.648 4.470 0.000 0.000 0.284 183 S C -1.320 173.252 174.600 -0.047 0.000 1.327 183 S CA -0.891 57.291 58.200 -0.031 0.000 1.055 183 S CB 0.720 63.905 63.200 -0.024 0.000 0.868 183 S HN 0.473 nan 8.310 nan 0.000 0.506 184 P HA -0.115 nan 4.420 nan 0.000 0.228 184 P C 1.199 178.464 177.300 -0.058 0.000 1.151 184 P CA 0.618 63.682 63.100 -0.061 0.000 0.770 184 P CB 0.071 31.738 31.700 -0.056 0.000 0.786 185 R N 1.461 121.934 120.500 -0.044 0.000 2.120 185 R HA -0.099 4.241 4.340 0.000 0.000 0.234 185 R C 1.264 177.538 176.300 -0.044 0.000 1.123 185 R CA 1.702 57.779 56.100 -0.038 0.000 0.975 185 R CB -1.272 29.012 30.300 -0.027 0.000 0.866 185 R HN 0.029 nan 8.270 nan 0.000 0.446 186 D N -0.161 120.207 120.400 -0.052 0.000 2.358 186 D HA 0.104 4.744 4.640 0.000 0.000 0.224 186 D C -0.317 175.926 176.300 -0.094 0.000 1.123 186 D CA 0.088 54.053 54.000 -0.060 0.000 0.833 186 D CB 0.370 41.141 40.800 -0.048 0.000 0.946 186 D HN 0.132 nan 8.370 nan 0.000 0.505 187 I N 1.477 121.983 120.570 -0.106 0.000 2.362 187 I HA 0.197 4.367 4.170 0.000 0.000 0.289 187 I C -0.099 175.940 176.117 -0.130 0.000 0.994 187 I CA -0.655 60.557 61.300 -0.147 0.000 1.158 187 I CB 1.498 39.397 38.000 -0.169 0.000 1.315 187 I HN -0.307 nan 8.210 nan 0.000 0.451 188 Q N 5.031 124.754 119.800 -0.127 0.000 2.400 188 Q HA 0.720 5.060 4.340 0.000 0.000 0.255 188 Q C -0.473 175.445 176.000 -0.137 0.000 1.008 188 Q CA -0.207 55.540 55.803 -0.094 0.000 0.841 188 Q CB 2.025 30.734 28.738 -0.049 0.000 1.220 188 Q HN 0.713 nan 8.270 nan 0.000 0.474 189 A N 2.227 124.947 122.820 -0.166 0.000 2.381 189 A HA 0.813 5.133 4.320 0.000 0.000 0.299 189 A C -0.705 176.903 177.584 0.040 0.000 1.049 189 A CA -0.624 51.244 52.037 -0.281 0.000 0.715 189 A CB 1.279 19.763 19.000 -0.860 0.000 1.222 189 A HN 0.499 nan 8.150 nan 0.000 0.428 190 T N 1.407 116.092 114.554 0.219 0.000 2.863 190 T HA 0.608 4.958 4.350 0.000 0.000 0.285 190 T C -0.588 174.303 174.700 0.317 0.000 1.009 190 T CA -0.459 61.782 62.100 0.236 0.000 0.989 190 T CB 1.612 70.541 68.868 0.102 0.000 1.004 190 T HN 0.503 nan 8.240 nan 0.000 0.455 191 V N 4.342 124.377 119.914 0.203 0.000 2.555 191 V HA 0.676 4.796 4.120 0.000 0.000 0.302 191 V C -0.014 176.134 176.094 0.090 0.000 1.038 191 V CA -0.805 61.563 62.300 0.113 0.000 0.887 191 V CB 1.273 33.133 31.823 0.061 0.000 0.991 191 V HN 0.865 nan 8.190 nan 0.000 0.434 192 I N 1.300 121.921 120.570 0.085 0.000 3.294 192 I HA 1.088 5.258 4.170 0.000 0.000 0.311 192 I C 0.324 176.520 176.117 0.133 0.000 1.111 192 I CA -0.464 60.886 61.300 0.082 0.000 0.976 192 I CB 2.212 40.225 38.000 0.021 0.000 1.260 192 I HN 0.972 nan 8.210 nan 0.000 0.474 193 G N 1.088 109.986 108.800 0.163 0.000 2.582 193 G HA2 -0.120 3.840 3.960 0.000 0.000 0.222 193 G HA3 -0.120 3.840 3.960 0.000 0.000 0.222 193 G C -0.288 174.640 174.900 0.046 0.000 1.311 193 G CA -0.233 44.927 45.100 0.100 0.000 0.915 193 G HN 1.004 nan 8.290 nan 0.000 0.528 194 T N -0.438 114.113 114.554 -0.006 0.000 2.916 194 T HA 0.368 4.718 4.350 0.000 0.000 0.303 194 T C 0.648 175.397 174.700 0.082 0.000 1.025 194 T CA 0.559 62.674 62.100 0.026 0.000 1.142 194 T CB 0.192 69.052 68.868 -0.014 0.000 0.947 194 T HN 1.056 nan 8.240 nan 0.000 0.544 195 H N 3.178 122.250 119.070 0.002 0.000 3.205 195 H HA 0.527 5.083 4.556 0.000 0.000 0.262 195 H C 0.450 175.772 175.328 -0.010 0.000 1.333 195 H CA 1.001 57.055 56.048 0.009 0.000 1.499 195 H CB -0.703 29.073 29.762 0.022 0.000 1.609 195 H HN 0.849 nan 8.280 nan 0.000 0.498 196 G N 2.786 111.459 108.800 -0.213 0.000 2.428 196 G HA2 -0.037 3.923 3.960 0.000 0.000 0.305 196 G HA3 -0.037 3.923 3.960 0.000 0.000 0.305 196 G C -0.115 174.663 174.900 -0.203 0.000 1.260 196 G CA -0.393 44.558 45.100 -0.248 0.000 0.853 196 G HN 0.334 nan 8.290 nan 0.000 0.480 197 D N -0.281 119.969 120.400 -0.250 0.000 2.263 197 D HA -0.010 4.631 4.640 0.000 0.000 0.208 197 D C 1.078 177.131 176.300 -0.410 0.000 0.971 197 D CA 1.180 54.979 54.000 -0.335 0.000 0.867 197 D CB -0.023 40.513 40.800 -0.440 0.000 0.929 197 D HN 0.495 nan 8.370 nan 0.000 0.492 198 H N -0.543 118.487 119.070 -0.067 0.000 2.488 198 H HA 0.207 4.763 4.556 0.000 0.000 0.294 198 H C 0.602 175.902 175.328 -0.047 0.000 1.088 198 H CA -0.523 55.491 56.048 -0.056 0.000 1.086 198 H CB -0.166 29.555 29.762 -0.068 0.000 1.569 198 H HN 0.153 nan 8.280 nan 0.000 0.548 199 M N -0.099 119.512 119.600 0.018 0.000 2.245 199 M HA 0.142 4.622 4.480 0.000 0.000 0.330 199 M C -0.566 175.754 176.300 0.032 0.000 1.098 199 M CA -0.389 54.929 55.300 0.032 0.000 1.172 199 M CB 1.108 33.722 32.600 0.024 0.000 1.467 199 M HN 0.080 nan 8.290 nan 0.000 0.454 200 L N 3.962 125.220 121.223 0.058 0.000 2.356 200 L HA 0.582 4.923 4.340 0.000 0.000 0.264 200 L C -2.671 174.210 176.870 0.018 0.000 1.029 200 L CA -2.086 52.789 54.840 0.059 0.000 0.897 200 L CB 0.905 43.051 42.059 0.146 0.000 1.256 200 L HN 0.468 nan 8.230 nan 0.000 0.444 201 P HA 0.175 nan 4.420 nan 0.000 0.276 201 P C -0.518 176.805 177.300 0.038 0.000 1.264 201 P CA 0.111 63.039 63.100 -0.287 0.000 0.769 201 P CB 0.447 31.622 31.700 -0.875 0.000 0.840 202 L N 2.859 124.252 121.223 0.284 0.000 2.415 202 L HA 0.128 4.468 4.340 0.000 0.000 0.269 202 L C 1.720 178.837 176.870 0.411 0.000 1.244 202 L CA -0.213 54.833 54.840 0.344 0.000 1.113 202 L CB -0.378 41.918 42.059 0.395 0.000 1.352 202 L HN 0.425 nan 8.230 nan 0.000 0.433 203 A N 2.664 125.688 122.820 0.340 0.000 1.948 203 A HA -0.229 4.091 4.320 0.000 0.000 0.220 203 A C 2.420 180.092 177.584 0.148 0.000 1.177 203 A CA 1.660 53.880 52.037 0.306 0.000 0.636 203 A CB -0.373 18.759 19.000 0.220 0.000 0.815 203 A HN 0.763 nan 8.150 nan 0.000 0.449 204 R N -2.269 118.268 120.500 0.061 0.000 2.189 204 R HA -0.091 4.250 4.340 0.000 0.000 0.218 204 R C 0.590 176.791 176.300 -0.165 0.000 1.074 204 R CA 1.093 57.133 56.100 -0.100 0.000 0.991 204 R CB -0.192 29.966 30.300 -0.236 0.000 0.883 204 R HN 0.571 nan 8.270 nan 0.000 0.457 205 Y N -0.407 119.935 120.300 0.069 0.000 2.524 205 Y HA 0.211 4.761 4.550 0.000 0.000 0.266 205 Y C -0.093 175.810 175.900 0.005 0.000 1.180 205 Y CA -0.445 57.681 58.100 0.043 0.000 1.244 205 Y CB 0.822 39.315 38.460 0.054 0.000 1.125 205 Y HN -0.219 nan 8.280 nan 0.000 0.524 206 V N 1.887 121.857 119.914 0.094 0.000 2.508 206 V HA 0.255 4.375 4.120 0.000 0.000 0.281 206 V C 0.426 176.494 176.094 -0.044 0.000 1.041 206 V CA -0.103 62.165 62.300 -0.052 0.000 1.016 206 V CB 0.535 32.254 31.823 -0.172 0.000 0.984 206 V HN 0.385 nan 8.190 nan 0.000 0.478 207 T N 1.530 116.042 114.554 -0.069 0.000 2.906 207 T HA 0.631 4.981 4.350 0.000 0.000 0.295 207 T C 0.156 174.777 174.700 -0.132 0.000 1.075 207 T CA -0.635 61.430 62.100 -0.057 0.000 1.005 207 T CB 1.983 70.855 68.868 0.006 0.000 1.136 207 T HN 0.054 nan 8.240 nan 0.000 0.498 208 V N 0.765 120.588 119.914 -0.152 0.000 3.212 208 V HA 0.229 4.349 4.120 0.000 0.000 0.244 208 V C -1.270 174.793 176.094 -0.052 0.000 1.151 208 V CA -0.039 62.133 62.300 -0.213 0.000 1.119 208 V CB -0.818 30.685 31.823 -0.533 0.000 0.838 208 V HN 0.714 nan 8.190 nan 0.000 0.470 209 P HA 0.141 nan 4.420 nan 0.000 0.321 209 P C 0.836 178.242 177.300 0.176 0.000 1.338 209 P CA -0.063 63.102 63.100 0.109 0.000 0.764 209 P CB 0.158 31.902 31.700 0.075 0.000 1.641 210 R N -0.862 119.707 120.500 0.116 0.000 3.928 210 R HA -0.304 4.036 4.340 0.000 0.000 0.319 210 R C 1.639 177.997 176.300 0.097 0.000 0.783 210 R CA 2.509 58.661 56.100 0.088 0.000 1.798 210 R CB -2.052 28.277 30.300 0.049 0.000 2.049 210 R HN 0.554 nan 8.270 nan 0.000 0.509 211 E N -1.591 118.683 120.200 0.124 0.000 2.208 211 E HA -0.104 4.246 4.350 0.000 0.000 0.193 211 E C 1.420 177.999 176.600 -0.035 0.000 0.988 211 E CA 1.365 57.782 56.400 0.029 0.000 0.828 211 E CB -0.146 29.545 29.700 -0.014 0.000 0.763 211 E HN 0.376 nan 8.360 nan 0.000 0.478 212 F N 0.574 120.524 119.950 0.001 0.000 2.293 212 F HA -0.012 4.516 4.527 0.000 0.000 0.297 212 F C 2.069 177.873 175.800 0.005 0.000 1.089 212 F CA 0.607 58.609 58.000 0.002 0.000 1.377 212 F CB -0.084 38.916 39.000 0.000 0.000 1.051 212 F HN -0.031 nan 8.300 nan 0.000 0.511 213 I N -0.126 120.549 120.570 0.176 0.000 2.286 213 I HA -0.246 3.924 4.170 0.000 0.000 0.245 213 I C 2.191 178.341 176.117 0.055 0.000 1.104 213 I CA 1.128 62.490 61.300 0.103 0.000 1.397 213 I CB -0.436 37.616 38.000 0.086 0.000 1.072 213 I HN 0.010 nan 8.210 nan 0.000 0.417 214 K N 0.973 121.393 120.400 0.034 0.000 2.280 214 K HA -0.131 4.189 4.320 0.000 0.000 0.202 214 K C 1.478 178.072 176.600 -0.010 0.000 1.047 214 K CA 0.894 57.185 56.287 0.007 0.000 0.942 214 K CB -0.085 32.412 32.500 -0.005 0.000 0.739 214 K HN 0.324 nan 8.250 nan 0.000 0.457 215 K N 0.493 120.879 120.400 -0.023 0.000 2.387 215 K HA 0.079 4.399 4.320 0.000 0.000 0.198 215 K C 0.671 177.267 176.600 -0.006 0.000 1.022 215 K CA 0.348 56.611 56.287 -0.040 0.000 1.128 215 K CB 0.766 33.201 32.500 -0.109 0.000 0.853 215 K HN 0.283 nan 8.250 nan 0.000 0.523 219 M N 1.912 121.569 119.600 0.095 0.000 2.471 219 M HA 0.213 4.693 4.480 0.000 0.000 0.284 219 M C -1.404 174.935 176.300 0.065 0.000 1.203 219 M CA -0.329 55.016 55.300 0.075 0.000 0.915 219 M CB 2.357 35.005 32.600 0.079 0.000 1.734 219 M HN 0.113 nan 8.290 nan 0.000 0.485 220 T N -1.086 113.499 114.554 0.053 0.000 2.934 220 T HA 0.388 4.738 4.350 0.000 0.000 0.283 220 T C 0.657 175.387 174.700 0.049 0.000 1.005 220 T CA -0.641 61.486 62.100 0.045 0.000 1.041 220 T CB 1.640 70.529 68.868 0.035 0.000 1.042 220 T HN 0.724 nan 8.240 nan 0.000 0.505 221 E N 0.694 120.921 120.200 0.045 0.000 2.153 221 E HA -0.099 4.251 4.350 0.000 0.000 0.194 221 E C 2.251 178.878 176.600 0.046 0.000 0.988 221 E CA 1.232 57.661 56.400 0.048 0.000 0.811 221 E CB -0.424 29.301 29.700 0.040 0.000 0.746 221 E HN 0.834 nan 8.360 nan 0.000 0.466 222 A N 1.207 124.049 122.820 0.038 0.000 1.968 222 A HA -0.101 4.219 4.320 0.000 0.000 0.217 222 A C 1.611 179.217 177.584 0.035 0.000 1.169 222 A CA 0.735 52.791 52.037 0.032 0.000 0.638 222 A CB -0.080 18.934 19.000 0.024 0.000 0.812 222 A HN 0.012 nan 8.150 nan 0.000 0.446 226 A N 0.485 123.355 122.820 0.084 0.000 1.908 226 A HA -0.238 4.083 4.320 0.000 0.000 0.218 226 A C 2.026 179.639 177.584 0.049 0.000 1.181 226 A CA 2.211 54.286 52.037 0.063 0.000 0.627 226 A CB -0.709 18.317 19.000 0.044 0.000 0.818 226 A HN 0.692 nan 8.150 nan 0.000 0.445 227 E N -0.160 120.064 120.200 0.039 0.000 2.077 227 E HA -0.184 4.166 4.350 0.000 0.000 0.193 227 E C 1.871 178.480 176.600 0.015 0.000 0.989 227 E CA 1.376 57.783 56.400 0.012 0.000 0.800 227 E CB -0.275 29.423 29.700 -0.003 0.000 0.746 227 E HN 0.647 nan 8.360 nan 0.000 0.452 228 I N 0.709 121.323 120.570 0.074 0.000 2.286 228 I HA -0.227 3.943 4.170 0.000 0.000 0.248 228 I C 2.353 178.590 176.117 0.200 0.000 1.115 228 I CA 0.590 61.990 61.300 0.166 0.000 1.392 228 I CB -0.013 38.165 38.000 0.297 0.000 1.065 228 I HN 0.089 nan 8.210 nan 0.000 0.418 229 V N 0.581 120.567 119.914 0.121 0.000 2.427 229 V HA -0.258 3.862 4.120 0.000 0.000 0.248 229 V C 2.456 178.525 176.094 -0.042 0.000 1.051 229 V CA 1.968 64.246 62.300 -0.036 0.000 1.048 229 V CB -0.518 31.293 31.823 -0.020 0.000 0.666 229 V HN 0.410 nan 8.190 nan 0.000 0.456 230 E N 0.486 120.684 120.200 -0.002 0.000 2.072 230 E HA -0.151 4.199 4.350 0.000 0.000 0.190 230 E C 2.370 178.971 176.600 0.002 0.000 0.982 230 E CA 1.218 57.611 56.400 -0.011 0.000 0.803 230 E CB -0.269 29.424 29.700 -0.012 0.000 0.755 230 E HN 0.369 nan 8.360 nan 0.000 0.453 231 R N -0.437 120.062 120.500 -0.001 0.000 2.091 231 R HA -0.119 4.221 4.340 0.000 0.000 0.238 231 R C 2.215 178.629 176.300 0.190 0.000 1.136 231 R CA 1.866 57.955 56.100 -0.019 0.000 0.959 231 R CB -0.520 29.596 30.300 -0.307 0.000 0.856 231 R HN 0.255 nan 8.270 nan 0.000 0.437 232 T N 0.899 115.619 114.554 0.277 0.000 2.720 232 T HA -0.156 4.194 4.350 0.000 0.000 0.268 232 T C 1.620 176.381 174.700 0.103 0.000 1.037 232 T CA 1.529 63.777 62.100 0.248 0.000 1.144 232 T CB -0.045 68.820 68.868 -0.005 0.000 0.864 232 T HN 0.339 nan 8.240 nan 0.000 0.444 233 K N 0.859 121.275 120.400 0.027 0.000 2.097 233 K HA 0.021 4.341 4.320 0.000 0.000 0.205 233 K C 2.197 178.811 176.600 0.022 0.000 1.050 233 K CA 0.930 57.213 56.287 -0.007 0.000 0.938 233 K CB -0.006 32.465 32.500 -0.048 0.000 0.718 233 K HN 0.234 nan 8.250 nan 0.000 0.442 234 K N 0.399 120.826 120.400 0.044 0.000 2.426 234 K HA 0.133 4.453 4.320 0.000 0.000 0.193 234 K C 1.933 178.587 176.600 0.090 0.000 1.028 234 K CA 0.345 56.666 56.287 0.057 0.000 1.047 234 K CB 0.314 32.831 32.500 0.029 0.000 0.821 234 K HN 0.090 nan 8.250 nan 0.000 0.513 235 A N 1.728 124.627 122.820 0.132 0.000 1.903 235 A HA -0.182 4.138 4.320 0.000 0.000 0.219 235 A C 2.363 180.008 177.584 0.101 0.000 1.191 235 A CA 2.220 54.353 52.037 0.160 0.000 0.638 235 A CB -1.280 17.864 19.000 0.239 0.000 0.823 235 A HN 0.415 nan 8.150 nan 0.000 0.451 236 G N -0.961 107.910 108.800 0.119 0.000 2.446 236 G HA2 0.009 3.969 3.960 0.000 0.000 0.217 236 G HA3 0.009 3.969 3.960 0.000 0.000 0.217 236 G C 1.538 176.374 174.900 -0.108 0.000 1.168 236 G CA 1.306 46.452 45.100 0.075 0.000 0.771 236 G HN 0.799 nan 8.290 nan 0.000 0.551 237 G N 0.331 109.185 108.800 0.089 0.000 2.422 237 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 237 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 237 G C 1.595 176.454 174.900 -0.068 0.000 1.140 237 G CA 1.253 46.371 45.100 0.030 0.000 0.775 237 G HN 0.485 nan 8.290 nan 0.000 0.545 238 E N 0.659 120.847 120.200 -0.020 0.000 2.051 238 E HA -0.050 4.300 4.350 0.000 0.000 0.192 238 E C 2.390 178.952 176.600 -0.064 0.000 0.991 238 E CA 0.792 57.177 56.400 -0.025 0.000 0.799 238 E CB -0.343 29.361 29.700 0.007 0.000 0.748 238 E HN 0.484 nan 8.360 nan 0.000 0.449 239 I N -0.513 120.007 120.570 -0.084 0.000 2.315 239 I HA -0.218 3.952 4.170 0.000 0.000 0.248 239 I C 2.157 178.171 176.117 -0.172 0.000 1.117 239 I CA 0.497 61.737 61.300 -0.100 0.000 1.404 239 I CB -0.091 37.860 38.000 -0.081 0.000 1.071 239 I HN 0.048 nan 8.210 nan 0.000 0.419 240 V N 0.751 120.477 119.914 -0.314 0.000 2.295 240 V HA -0.253 3.867 4.120 0.000 0.000 0.246 240 V C 1.913 177.869 176.094 -0.232 0.000 1.049 240 V CA 1.327 63.377 62.300 -0.415 0.000 1.024 240 V CB -0.638 30.673 31.823 -0.853 0.000 0.648 240 V HN 0.414 nan 8.190 nan 0.000 0.447 241 R N 0.505 120.907 120.500 -0.162 0.000 4.432 241 R HA 0.016 4.357 4.340 0.000 0.000 0.165 241 R C 1.030 177.292 176.300 -0.064 0.000 1.929 241 R CA 0.680 56.730 56.100 -0.083 0.000 1.469 241 R CB -0.648 29.624 30.300 -0.046 0.000 1.368 241 R HN 0.503 nan 8.270 nan 0.000 0.811 242 G N 0.035 108.802 108.800 -0.055 0.000 2.512 242 G HA2 -0.003 3.957 3.960 0.000 0.000 0.193 242 G HA3 -0.003 3.957 3.960 0.000 0.000 0.193 242 G C -0.172 174.698 174.900 -0.050 0.000 1.278 242 G CA -0.133 44.939 45.100 -0.046 0.000 0.722 242 G HN 0.312 nan 8.290 nan 0.000 0.925 243 Q N 1.044 120.816 119.800 -0.048 0.000 2.363 243 Q HA 0.530 4.871 4.340 0.000 0.000 0.265 243 Q C 0.599 176.561 176.000 -0.063 0.000 1.032 243 Q CA 0.304 56.076 55.803 -0.052 0.000 0.746 243 Q CB 1.318 30.030 28.738 -0.043 0.000 1.237 243 Q HN 0.688 nan 8.270 nan 0.000 0.475 244 G N 2.554 111.305 108.800 -0.081 0.000 2.598 244 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 244 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 244 G C -0.354 174.467 174.900 -0.132 0.000 1.302 244 G CA -0.029 45.018 45.100 -0.088 0.000 0.903 244 G HN 0.831 nan 8.290 nan 0.000 0.575 245 S N -0.913 114.735 115.700 -0.086 0.000 2.811 245 S HA 0.898 5.369 4.470 0.000 0.000 0.311 245 S C 0.392 175.008 174.600 0.026 0.000 1.152 245 S CA 0.397 58.523 58.200 -0.123 0.000 0.864 245 S CB 1.316 64.417 63.200 -0.165 0.000 1.226 245 S HN 2.499 nan 8.310 nan 0.000 0.541 246 A N 0.395 123.203 122.820 -0.020 0.000 2.561 246 A HA 0.443 4.763 4.320 0.000 0.000 0.234 246 A C 0.156 177.784 177.584 0.073 0.000 1.055 246 A CA 0.406 52.433 52.037 -0.017 0.000 0.756 246 A CB -0.770 18.217 19.000 -0.021 0.000 0.986 246 A HN 1.511 nan 8.150 nan 0.000 0.505 247 Y N -1.438 118.775 120.300 -0.145 0.000 2.450 247 Y HA 0.226 4.776 4.550 0.000 0.000 0.279 247 Y C 1.429 177.244 175.900 -0.142 0.000 1.106 247 Y CA -0.131 57.862 58.100 -0.179 0.000 1.143 247 Y CB -0.402 37.890 38.460 -0.281 0.000 1.328 247 Y HN 0.508 nan 8.280 nan 0.000 0.553 248 Y N 1.577 121.721 120.300 -0.260 0.000 2.109 248 Y HA -0.042 4.508 4.550 0.000 0.000 0.285 248 Y C 2.831 178.709 175.900 -0.036 0.000 1.131 248 Y CA 1.533 59.557 58.100 -0.125 0.000 1.121 248 Y CB -0.398 37.928 38.460 -0.223 0.000 0.987 248 Y HN 0.257 nan 8.280 nan 0.000 0.495 249 A N 0.117 123.003 122.820 0.110 0.000 1.898 249 A HA -0.097 4.224 4.320 0.000 0.000 0.216 249 A C -0.359 177.259 177.584 0.057 0.000 1.181 249 A CA 1.435 53.511 52.037 0.066 0.000 0.620 249 A CB -1.778 17.242 19.000 0.034 0.000 0.819 249 A HN 0.273 nan 8.150 nan 0.000 0.442 250 P HA -0.123 nan 4.420 nan 0.000 0.215 250 P C 1.742 179.077 177.300 0.058 0.000 1.153 250 P CA 1.943 65.072 63.100 0.049 0.000 0.853 250 P CB -0.076 31.659 31.700 0.059 0.000 0.788 251 A N -0.773 122.099 122.820 0.088 0.000 1.898 251 A HA -0.157 4.163 4.320 0.000 0.000 0.216 251 A C 2.098 179.736 177.584 0.091 0.000 1.181 251 A CA 1.349 53.446 52.037 0.099 0.000 0.620 251 A CB -1.606 17.481 19.000 0.145 0.000 0.819 251 A HN 0.156 nan 8.150 nan 0.000 0.442 252 L N -0.197 121.081 121.223 0.092 0.000 2.156 252 L HA -0.025 4.315 4.340 0.000 0.000 0.208 252 L C 2.423 179.324 176.870 0.053 0.000 1.095 252 L CA 2.274 57.157 54.840 0.072 0.000 0.770 252 L CB -0.622 41.476 42.059 0.065 0.000 0.914 252 L HN 0.274 nan 8.230 nan 0.000 0.439 253 S N -0.096 115.631 115.700 0.045 0.000 2.356 253 S HA -0.139 4.331 4.470 0.000 0.000 0.223 253 S C 2.089 176.713 174.600 0.039 0.000 1.032 253 S CA 1.174 59.393 58.200 0.033 0.000 1.005 253 S CB -0.567 62.643 63.200 0.017 0.000 0.867 253 S HN 0.660 nan 8.310 nan 0.000 0.449 254 A N 1.538 124.381 122.820 0.039 0.000 1.898 254 A HA 0.001 4.321 4.320 0.000 0.000 0.216 254 A C 1.998 179.621 177.584 0.065 0.000 1.181 254 A CA 0.979 53.040 52.037 0.041 0.000 0.620 254 A CB -0.533 18.481 19.000 0.024 0.000 0.819 254 A HN 0.395 nan 8.150 nan 0.000 0.442 255 I N 0.326 120.936 120.570 0.066 0.000 2.394 255 I HA -0.152 4.019 4.170 0.000 0.000 0.251 255 I C 2.357 178.520 176.117 0.075 0.000 1.136 255 I CA 1.795 63.139 61.300 0.074 0.000 1.425 255 I CB -1.708 36.333 38.000 0.068 0.000 1.079 255 I HN 0.248 nan 8.210 nan 0.000 0.425 256 T N 0.796 115.389 114.554 0.064 0.000 2.833 256 T HA -0.155 4.195 4.350 0.000 0.000 0.269 256 T C 1.987 176.733 174.700 0.077 0.000 1.054 256 T CA 1.267 63.401 62.100 0.057 0.000 1.135 256 T CB -0.100 68.793 68.868 0.042 0.000 0.869 256 T HN 0.237 nan 8.240 nan 0.000 0.466 257 M N 0.792 120.452 119.600 0.099 0.000 2.123 257 M HA 0.033 4.513 4.480 0.000 0.000 0.263 257 M C 2.840 179.265 176.300 0.208 0.000 1.069 257 M CA 1.403 56.792 55.300 0.149 0.000 1.133 257 M CB -0.402 32.296 32.600 0.162 0.000 1.356 257 M HN 0.283 nan 8.290 nan 0.000 0.415 258 A N -0.148 122.794 122.820 0.203 0.000 1.940 258 A HA -0.255 4.065 4.320 0.000 0.000 0.219 258 A C 2.013 179.722 177.584 0.208 0.000 1.176 258 A CA 1.960 54.147 52.037 0.250 0.000 0.631 258 A CB -0.857 18.254 19.000 0.184 0.000 0.814 258 A HN 0.602 nan 8.150 nan 0.000 0.446 259 Q N -0.674 119.202 119.800 0.126 0.000 2.119 259 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 259 Q C 2.110 178.136 176.000 0.044 0.000 0.972 259 Q CA 1.308 57.156 55.803 0.074 0.000 0.847 259 Q CB -0.334 28.432 28.738 0.047 0.000 0.903 259 Q HN 0.603 nan 8.270 nan 0.000 0.433 260 A N 0.191 123.044 122.820 0.056 0.000 1.972 260 A HA -0.175 4.145 4.320 0.000 0.000 0.219 260 A C 1.756 179.325 177.584 -0.024 0.000 1.169 260 A CA 1.219 53.266 52.037 0.016 0.000 0.635 260 A CB -0.753 18.268 19.000 0.035 0.000 0.810 260 A HN 0.625 nan 8.150 nan 0.000 0.446 261 F N 0.348 120.199 119.950 -0.165 0.000 2.094 261 F HA 0.000 4.527 4.527 0.000 0.000 0.291 261 F C 1.886 177.589 175.800 -0.161 0.000 1.109 261 F CA 1.406 59.225 58.000 -0.303 0.000 1.221 261 F CB -0.522 38.142 39.000 -0.560 0.000 1.014 261 F HN 0.111 nan 8.300 nan 0.000 0.473 262 L N 0.474 121.605 121.223 -0.155 0.000 2.051 262 L HA -0.276 4.064 4.340 0.000 0.000 0.214 262 L C 1.864 178.590 176.870 -0.239 0.000 1.076 262 L CA 1.912 56.628 54.840 -0.206 0.000 0.758 262 L CB -0.672 41.401 42.059 0.024 0.000 0.890 262 L HN 0.170 nan 8.230 nan 0.000 0.433 263 K N -0.722 119.583 120.400 -0.158 0.000 2.372 263 K HA 0.039 4.359 4.320 0.000 0.000 0.200 263 K C -0.080 176.433 176.600 -0.144 0.000 1.022 263 K CA 0.020 56.231 56.287 -0.127 0.000 1.125 263 K CB 0.158 32.617 32.500 -0.068 0.000 0.855 263 K HN 0.047 nan 8.250 nan 0.000 0.524 264 D N 2.554 122.828 120.400 -0.210 0.000 2.735 264 D HA -0.176 4.465 4.640 0.000 0.000 0.235 264 D C 0.218 176.456 176.300 -0.103 0.000 1.175 264 D CA 0.732 54.623 54.000 -0.181 0.000 0.683 264 D CB -0.778 39.915 40.800 -0.178 0.000 1.008 264 D HN 0.430 nan 8.370 nan 0.000 0.416 265 E N 0.801 120.953 120.200 -0.079 0.000 2.230 265 E HA -0.034 4.316 4.350 0.000 0.000 0.192 265 E C 0.562 177.141 176.600 -0.035 0.000 0.987 265 E CA 0.534 56.906 56.400 -0.047 0.000 0.841 265 E CB 0.047 29.729 29.700 -0.031 0.000 0.783 265 E HN 0.457 nan 8.360 nan 0.000 0.481 266 K N 1.095 121.474 120.400 -0.034 0.000 3.239 266 K HA -0.136 4.185 4.320 0.000 0.000 0.270 266 K C -0.631 175.964 176.600 -0.008 0.000 1.083 266 K CA 0.172 56.447 56.287 -0.020 0.000 0.782 266 K CB -0.960 31.527 32.500 -0.022 0.000 1.290 266 K HN 0.011 nan 8.250 nan 0.000 0.474 267 R N 0.489 120.989 120.500 -0.001 0.000 2.459 267 R HA 0.310 4.650 4.340 0.000 0.000 0.281 267 R C 0.234 176.542 176.300 0.014 0.000 1.050 267 R CA -0.686 55.418 56.100 0.006 0.000 1.055 267 R CB 1.192 31.498 30.300 0.011 0.000 1.045 267 R HN 0.021 nan 8.270 nan 0.000 0.495 268 V N 5.497 125.417 119.914 0.010 0.000 2.372 268 V HA 0.236 4.356 4.120 0.000 0.000 0.261 268 V C 0.149 176.255 176.094 0.020 0.000 1.055 268 V CA -0.138 62.169 62.300 0.013 0.000 0.930 268 V CB 0.248 32.072 31.823 0.001 0.000 1.031 268 V HN 0.427 nan 8.190 nan 0.000 0.479 269 L N 7.716 128.959 121.223 0.034 0.000 2.415 269 L HA 0.435 4.775 4.340 0.000 0.000 0.268 269 L C -2.609 174.289 176.870 0.047 0.000 0.984 269 L CA -1.749 53.115 54.840 0.040 0.000 0.853 269 L CB 2.278 44.369 42.059 0.053 0.000 1.215 269 L HN 0.384 nan 8.230 nan 0.000 0.419 270 P HA 0.044 nan 4.420 nan 0.000 0.263 270 P C -0.827 176.499 177.300 0.043 0.000 1.195 270 P CA -0.142 62.981 63.100 0.038 0.000 0.762 270 P CB 0.304 32.026 31.700 0.036 0.000 0.799 271 C N 0.087 119.420 119.300 0.054 0.000 3.239 271 C HA 0.602 5.062 4.460 0.000 0.000 0.317 271 C C 0.158 175.196 174.990 0.080 0.000 1.310 271 C CA -1.027 58.026 59.018 0.058 0.000 1.371 271 C CB 1.259 29.044 27.740 0.075 0.000 1.714 271 C HN 0.435 nan 8.230 nan 0.000 0.473 272 S N 1.009 116.763 115.700 0.090 0.000 2.466 272 S HA 0.495 4.965 4.470 0.000 0.000 0.286 272 S C 0.080 174.842 174.600 0.269 0.000 1.221 272 S CA 0.039 58.330 58.200 0.153 0.000 1.091 272 S CB -0.804 62.483 63.200 0.145 0.000 0.956 272 S HN 1.822 nan 8.310 nan 0.000 0.501 273 V N 4.181 124.210 119.914 0.191 0.000 3.046 273 V HA 0.613 4.733 4.120 0.000 0.000 0.316 273 V C -0.616 175.244 176.094 -0.391 0.000 1.104 273 V CA -1.378 60.976 62.300 0.090 0.000 1.006 273 V CB 1.031 32.883 31.823 0.049 0.000 1.058 273 V HN 0.721 nan 8.190 nan 0.000 0.440 274 Y N 1.321 121.030 120.300 -0.985 0.000 2.442 274 Y HA 0.462 5.012 4.550 0.000 0.000 0.330 274 Y C 0.182 175.771 175.900 -0.519 0.000 1.129 274 Y CA -0.070 57.259 58.100 -1.286 0.000 1.365 274 Y CB 0.375 38.185 38.460 -1.083 0.000 1.233 274 Y HN 0.881 nan 8.280 nan 0.000 0.529 275 C N 6.517 125.256 119.300 -0.935 0.000 2.303 275 C HA 0.338 4.798 4.460 0.000 0.000 0.326 275 C C -0.569 174.086 174.990 -0.558 0.000 1.285 275 C CA -0.680 58.017 59.018 -0.536 0.000 1.675 275 C CB 0.384 27.910 27.740 -0.356 0.000 2.289 275 C HN 0.828 nan 8.230 nan 0.000 0.512 276 Q N 2.393 122.050 119.800 -0.238 0.000 3.075 276 Q HA 0.487 4.827 4.340 0.000 0.000 0.318 276 Q C 0.626 176.588 176.000 -0.064 0.000 0.907 276 Q CA 0.070 55.834 55.803 -0.066 0.000 0.882 276 Q CB 0.727 29.538 28.738 0.123 0.000 1.386 276 Q HN 1.126 nan 8.270 nan 0.000 0.408 277 G N 1.046 109.660 108.800 -0.310 0.000 2.284 277 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 277 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 277 G C -0.107 174.679 174.900 -0.189 0.000 1.009 277 G CA -0.348 44.603 45.100 -0.250 0.000 0.625 277 G HN 0.432 nan 8.290 nan 0.000 0.501 278 E N 0.120 120.245 120.200 -0.125 0.000 2.480 278 E HA 0.445 4.795 4.350 0.000 0.000 0.258 278 E C 0.535 177.183 176.600 0.080 0.000 0.984 278 E CA 0.101 56.468 56.400 -0.055 0.000 0.930 278 E CB -0.167 29.565 29.700 0.054 0.000 0.936 278 E HN 0.520 nan 8.360 nan 0.000 0.466 279 Y N 1.320 121.569 120.300 -0.086 0.000 4.604 279 Y HA -0.292 4.258 4.550 0.000 0.000 0.230 279 Y C 1.323 177.222 175.900 -0.002 0.000 1.066 279 Y CA 0.900 58.970 58.100 -0.049 0.000 1.990 279 Y CB -1.826 36.618 38.460 -0.028 0.000 1.619 279 Y HN 0.899 nan 8.280 nan 0.000 0.649 280 G N -0.169 108.642 108.800 0.018 0.000 2.179 280 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 280 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 280 G C -0.058 174.775 174.900 -0.112 0.000 1.010 280 G CA 0.318 45.413 45.100 -0.008 0.000 0.736 280 G HN 0.484 nan 8.290 nan 0.000 0.513 281 L N 0.626 121.707 121.223 -0.236 0.000 2.322 281 L HA 0.660 5.000 4.340 0.000 0.000 0.279 281 L C 0.273 176.772 176.870 -0.618 0.000 1.036 281 L CA -1.070 53.613 54.840 -0.261 0.000 0.807 281 L CB 1.410 43.419 42.059 -0.083 0.000 1.226 281 L HN 0.166 nan 8.230 nan 0.000 0.433 282 H N 1.155 120.177 119.070 -0.079 0.000 2.806 282 H HA 0.272 4.828 4.556 0.000 0.000 0.367 282 H C -0.849 174.385 175.328 -0.156 0.000 1.136 282 H CA -0.769 55.205 56.048 -0.122 0.000 1.178 282 H CB 2.147 31.878 29.762 -0.051 0.000 1.718 282 H HN 0.660 nan 8.280 nan 0.000 0.540 286 F N 1.686 121.603 119.950 -0.056 0.000 2.495 286 F HA 0.912 5.439 4.527 0.000 0.000 0.327 286 F C -0.463 175.317 175.800 -0.033 0.000 1.103 286 F CA -0.629 57.353 58.000 -0.031 0.000 0.949 286 F CB 2.063 41.077 39.000 0.022 0.000 1.142 286 F HN 0.639 nan 8.300 nan 0.000 0.457 287 I N 0.512 121.150 120.570 0.114 0.000 2.984 287 I HA 0.557 4.727 4.170 0.000 0.000 0.303 287 I C -0.403 175.754 176.117 0.067 0.000 1.381 287 I CA -0.736 60.603 61.300 0.064 0.000 0.988 287 I CB 2.072 40.062 38.000 -0.017 0.000 1.307 287 I HN 0.611 nan 8.210 nan 0.000 0.460 288 G N 5.922 114.762 108.800 0.065 0.000 2.313 288 G HA2 0.489 4.449 3.960 0.000 0.000 0.250 288 G HA3 0.489 4.449 3.960 0.000 0.000 0.250 288 G C -1.000 173.921 174.900 0.036 0.000 1.281 288 G CA 0.067 45.203 45.100 0.061 0.000 0.917 288 G HN 0.501 nan 8.290 nan 0.000 0.501 289 L N 3.035 124.266 121.223 0.013 0.000 2.540 289 L HA 0.372 4.712 4.340 0.000 0.000 0.256 289 L C -2.537 174.337 176.870 0.007 0.000 1.001 289 L CA -2.276 52.541 54.840 -0.039 0.000 0.843 289 L CB 3.100 45.126 42.059 -0.056 0.000 1.436 289 L HN 0.278 nan 8.230 nan 0.000 0.410 290 P HA 0.334 nan 4.420 nan 0.000 0.271 290 P C -1.239 176.082 177.300 0.034 0.000 1.216 290 P CA -0.017 63.091 63.100 0.013 0.000 0.771 290 P CB 1.096 32.787 31.700 -0.015 0.000 0.864 291 A N 2.629 125.472 122.820 0.038 0.000 2.594 291 A HA 0.649 4.969 4.320 0.000 0.000 0.291 291 A C -1.354 176.257 177.584 0.045 0.000 1.105 291 A CA -0.586 51.481 52.037 0.050 0.000 0.694 291 A CB 1.209 20.253 19.000 0.073 0.000 1.291 291 A HN 0.268 nan 8.150 nan 0.000 0.410 292 V N 1.697 121.637 119.914 0.044 0.000 2.398 292 V HA 0.444 4.565 4.120 0.000 0.000 0.286 292 V C -0.445 175.675 176.094 0.044 0.000 1.026 292 V CA -0.159 62.162 62.300 0.034 0.000 0.868 292 V CB 1.170 33.004 31.823 0.019 0.000 0.982 292 V HN 0.640 nan 8.190 nan 0.000 0.443 293 I N 4.187 124.780 120.570 0.039 0.000 2.378 293 I HA 0.781 4.952 4.170 0.000 0.000 0.291 293 I C 0.691 176.799 176.117 -0.015 0.000 0.992 293 I CA 0.002 61.319 61.300 0.028 0.000 1.154 293 I CB 1.722 39.760 38.000 0.063 0.000 1.315 293 I HN 0.771 nan 8.210 nan 0.000 0.448 294 G N 2.838 111.613 108.800 -0.042 0.000 2.911 294 G HA2 0.414 4.374 3.960 0.000 0.000 0.299 294 G HA3 0.414 4.374 3.960 0.000 0.000 0.299 294 G C 0.628 175.444 174.900 -0.139 0.000 1.283 294 G CA -0.088 44.963 45.100 -0.082 0.000 0.805 294 G HN 0.618 nan 8.290 nan 0.000 0.548 295 G N -0.719 107.940 108.800 -0.234 0.000 2.535 295 G HA2 0.243 4.203 3.960 0.000 0.000 0.218 295 G HA3 0.243 4.203 3.960 0.000 0.000 0.218 295 G C 1.253 176.078 174.900 -0.125 0.000 1.122 295 G CA 1.501 46.361 45.100 -0.400 0.000 0.769 295 G HN 1.172 nan 8.290 nan 0.000 0.549 296 G N -0.955 107.842 108.800 -0.005 0.000 3.189 296 G HA2 0.466 4.426 3.960 0.000 0.000 0.225 296 G HA3 0.466 4.426 3.960 0.000 0.000 0.225 296 G C 1.010 175.991 174.900 0.134 0.000 1.159 296 G CA 0.525 45.672 45.100 0.078 0.000 0.763 296 G HN 1.097 nan 8.290 nan 0.000 0.549 297 G N 0.708 109.584 108.800 0.127 0.000 2.520 297 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 297 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 297 G C -0.098 174.845 174.900 0.072 0.000 1.161 297 G CA -0.158 44.941 45.100 -0.002 0.000 0.946 297 G HN 0.366 nan 8.290 nan 0.000 0.565 298 I N 3.227 123.921 120.570 0.206 0.000 2.347 298 I HA 0.288 4.459 4.170 0.000 0.000 0.294 298 I C 1.040 177.218 176.117 0.101 0.000 1.090 298 I CA 0.221 61.618 61.300 0.163 0.000 1.314 298 I CB -0.215 37.895 38.000 0.182 0.000 1.423 298 I HN 0.524 nan 8.210 nan 0.000 0.503 302 V N 3.155 123.091 119.914 0.036 0.000 2.350 302 V HA 0.446 4.566 4.120 0.000 0.000 0.285 302 V C -0.210 175.909 176.094 0.041 0.000 1.014 302 V CA -0.489 61.842 62.300 0.052 0.000 0.831 302 V CB 1.214 33.072 31.823 0.058 0.000 1.000 302 V HN 0.614 nan 8.190 nan 0.000 0.433 303 I N 4.543 125.141 120.570 0.046 0.000 2.452 303 I HA 0.194 4.364 4.170 0.000 0.000 0.287 303 I C 0.567 176.705 176.117 0.036 0.000 1.079 303 I CA 0.215 61.523 61.300 0.014 0.000 1.387 303 I CB 0.550 38.545 38.000 -0.008 0.000 1.404 303 I HN 0.622 nan 8.210 nan 0.000 0.522 304 E N 7.579 127.713 120.200 -0.111 0.000 2.046 304 E HA 0.388 4.738 4.350 0.000 0.000 0.279 304 E C -0.818 175.600 176.600 -0.304 0.000 0.989 304 E CA -0.444 55.714 56.400 -0.403 0.000 0.798 304 E CB 1.124 30.557 29.700 -0.444 0.000 1.086 304 E HN 0.481 nan 8.360 nan 0.000 0.399 305 L N 2.290 123.383 121.223 -0.216 0.000 2.399 305 L HA 0.221 4.562 4.340 0.000 0.000 0.266 305 L C 0.599 177.428 176.870 -0.068 0.000 1.114 305 L CA -0.458 54.324 54.840 -0.097 0.000 0.804 305 L CB 0.754 42.764 42.059 -0.082 0.000 1.146 305 L HN 0.431 nan 8.230 nan 0.000 0.451 306 E N 3.282 123.508 120.200 0.042 0.000 1.856 306 E HA 0.234 4.584 4.350 0.000 0.000 0.263 306 E C -0.797 175.873 176.600 0.117 0.000 1.137 306 E CA -0.220 56.209 56.400 0.047 0.000 1.007 306 E CB 0.274 30.007 29.700 0.055 0.000 1.117 306 E HN 0.355 nan 8.360 nan 0.000 0.438 307 L N 2.346 123.624 121.223 0.092 0.000 2.426 307 L HA 0.101 4.441 4.340 0.000 0.000 0.271 307 L C 1.306 178.223 176.870 0.078 0.000 1.169 307 L CA -0.256 54.651 54.840 0.111 0.000 0.836 307 L CB 0.203 42.307 42.059 0.074 0.000 1.112 307 L HN 0.445 nan 8.230 nan 0.000 0.465 308 T N -2.679 111.918 114.554 0.070 0.000 2.754 308 T HA 0.016 4.366 4.350 0.000 0.000 0.286 308 T C 1.015 175.769 174.700 0.090 0.000 0.997 308 T CA -0.215 61.928 62.100 0.072 0.000 0.982 308 T CB 0.807 69.707 68.868 0.052 0.000 1.027 308 T HN 0.665 nan 8.240 nan 0.000 0.529 309 H N -0.184 118.909 119.070 0.038 0.000 2.353 309 H HA -0.075 4.481 4.556 0.000 0.000 0.300 309 H C 2.205 177.564 175.328 0.052 0.000 1.090 309 H CA 2.395 58.470 56.048 0.044 0.000 1.327 309 H CB -0.106 29.675 29.762 0.033 0.000 1.383 309 H HN 0.885 nan 8.280 nan 0.000 0.508 310 E N 0.271 120.503 120.200 0.053 0.000 2.085 310 E HA -0.226 4.124 4.350 0.000 0.000 0.194 310 E C 1.914 178.507 176.600 -0.013 0.000 0.994 310 E CA 1.526 57.934 56.400 0.012 0.000 0.801 310 E CB -0.011 29.726 29.700 0.062 0.000 0.743 310 E HN 0.709 nan 8.360 nan 0.000 0.453 311 E N 0.099 120.312 120.200 0.021 0.000 2.150 311 E HA -0.181 4.170 4.350 0.000 0.000 0.193 311 E C 2.210 178.851 176.600 0.068 0.000 0.985 311 E CA 0.838 57.272 56.400 0.056 0.000 0.814 311 E CB 0.018 29.765 29.700 0.078 0.000 0.752 311 E HN 0.309 nan 8.360 nan 0.000 0.466 312 Q N 0.433 120.243 119.800 0.017 0.000 2.167 312 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 312 Q C 1.951 177.966 176.000 0.025 0.000 0.970 312 Q CA 0.956 56.791 55.803 0.054 0.000 0.855 312 Q CB 0.151 28.893 28.738 0.007 0.000 0.911 312 Q HN 0.272 nan 8.270 nan 0.000 0.438 313 E N -0.452 119.682 120.200 -0.110 0.000 2.031 313 E HA -0.202 4.149 4.350 0.000 0.000 0.193 313 E C 2.095 178.683 176.600 -0.021 0.000 0.994 313 E CA 1.213 57.554 56.400 -0.099 0.000 0.800 313 E CB -0.008 29.610 29.700 -0.138 0.000 0.752 313 E HN 0.411 nan 8.360 nan 0.000 0.447 314 C N 0.284 119.595 119.300 0.017 0.000 2.413 314 C HA -0.167 4.293 4.460 0.000 0.000 0.276 314 C C 2.438 177.471 174.990 0.070 0.000 1.248 314 C CA 0.554 59.599 59.018 0.044 0.000 1.742 314 C CB -1.157 26.628 27.740 0.074 0.000 2.017 314 C HN 0.459 nan 8.230 nan 0.000 0.481 315 F N 1.510 121.440 119.950 -0.034 0.000 2.134 315 F HA -0.151 4.376 4.527 0.000 0.000 0.299 315 F C 2.663 178.431 175.800 -0.053 0.000 1.097 315 F CA 1.491 59.467 58.000 -0.041 0.000 1.264 315 F CB -0.268 38.714 39.000 -0.029 0.000 1.001 315 F HN 0.128 nan 8.300 nan 0.000 0.479 316 R N 0.363 120.838 120.500 -0.042 0.000 2.120 316 R HA -0.132 4.208 4.340 0.000 0.000 0.234 316 R C 2.092 178.272 176.300 -0.200 0.000 1.123 316 R CA 1.443 57.462 56.100 -0.134 0.000 0.975 316 R CB -0.308 29.971 30.300 -0.035 0.000 0.866 316 R HN 0.336 nan 8.270 nan 0.000 0.446 317 K N -0.055 120.234 120.400 -0.185 0.000 2.103 317 K HA -0.046 4.275 4.320 0.000 0.000 0.204 317 K C 2.227 178.648 176.600 -0.299 0.000 1.052 317 K CA 1.108 57.241 56.287 -0.256 0.000 0.945 317 K CB -0.162 32.165 32.500 -0.288 0.000 0.722 317 K HN -0.013 nan 8.250 nan 0.000 0.443 318 S N 0.871 116.417 115.700 -0.256 0.000 2.382 318 S HA -0.102 4.368 4.470 0.000 0.000 0.228 318 S C 2.038 176.461 174.600 -0.294 0.000 1.027 318 S CA 0.926 58.997 58.200 -0.215 0.000 0.991 318 S CB -0.114 62.960 63.200 -0.210 0.000 0.823 318 S HN 0.057 nan 8.310 nan 0.000 0.469 319 V N 2.199 121.847 119.914 -0.444 0.000 2.358 319 V HA -0.135 3.985 4.120 0.000 0.000 0.246 319 V C 2.243 178.211 176.094 -0.211 0.000 1.047 319 V CA 1.986 64.059 62.300 -0.378 0.000 1.035 319 V CB -0.745 30.822 31.823 -0.427 0.000 0.658 319 V HN 0.453 nan 8.190 nan 0.000 0.452 320 D N 0.140 120.425 120.400 -0.192 0.000 2.133 320 D HA -0.204 4.436 4.640 0.000 0.000 0.195 320 D C 1.866 178.102 176.300 -0.108 0.000 0.997 320 D CA 1.685 55.604 54.000 -0.135 0.000 0.840 320 D CB -0.319 40.395 40.800 -0.143 0.000 0.947 320 D HN 0.451 nan 8.370 nan 0.000 0.452 321 D N -0.193 120.139 120.400 -0.114 0.000 2.106 321 D HA -0.132 4.508 4.640 0.000 0.000 0.191 321 D C 2.263 178.535 176.300 -0.046 0.000 0.997 321 D CA 0.935 54.901 54.000 -0.057 0.000 0.834 321 D CB -0.142 40.652 40.800 -0.010 0.000 0.956 321 D HN 0.082 nan 8.370 nan 0.000 0.448 322 V N 0.019 119.899 119.914 -0.057 0.000 2.358 322 V HA -0.184 3.936 4.120 0.000 0.000 0.246 322 V C 2.558 178.637 176.094 -0.025 0.000 1.047 322 V CA 0.975 63.256 62.300 -0.032 0.000 1.035 322 V CB -0.757 31.048 31.823 -0.031 0.000 0.658 322 V HN 0.070 nan 8.190 nan 0.000 0.452 323 V N 1.588 121.477 119.914 -0.043 0.000 2.287 323 V HA -0.268 3.852 4.120 0.000 0.000 0.248 323 V C 2.266 178.347 176.094 -0.022 0.000 1.053 323 V CA 2.233 64.516 62.300 -0.030 0.000 1.027 323 V CB -0.934 30.863 31.823 -0.043 0.000 0.646 323 V HN 0.869 nan 8.190 nan 0.000 0.447 324 E N 0.501 120.683 120.200 -0.030 0.000 2.357 324 E HA -0.117 4.233 4.350 0.000 0.000 0.194 324 E C 1.147 177.736 176.600 -0.018 0.000 1.177 324 E CA 0.379 56.764 56.400 -0.024 0.000 0.998 324 E CB -0.969 28.713 29.700 -0.030 0.000 1.106 324 E HN 0.496 nan 8.360 nan 0.000 0.470 325 N N 0.850 119.551 118.700 0.003 0.000 2.151 325 N HA -0.312 4.428 4.740 0.000 0.000 0.192 325 N C 0.911 176.426 175.510 0.008 0.000 0.908 325 N CA 1.921 54.980 53.050 0.014 0.000 1.075 325 N CB -0.392 38.113 38.487 0.030 0.000 1.116 325 N HN 0.295 nan 8.380 nan 0.000 0.945 326 K N 0.369 120.769 120.400 0.000 0.000 2.103 326 K HA 0.186 4.506 4.320 0.000 0.000 0.204 326 K C 2.076 178.671 176.600 -0.008 0.000 1.052 326 K CA 0.689 56.974 56.287 -0.003 0.000 0.945 326 K CB -0.373 32.122 32.500 -0.007 0.000 0.722 326 K HN 0.217 nan 8.250 nan 0.000 0.443 327 S N 1.671 117.363 115.700 -0.012 0.000 2.383 327 S HA -0.126 4.344 4.470 0.000 0.000 0.227 327 S C 1.833 176.421 174.600 -0.019 0.000 1.026 327 S CA 0.778 58.967 58.200 -0.018 0.000 0.981 327 S CB -0.198 62.989 63.200 -0.022 0.000 0.818 327 S HN 0.167 nan 8.310 nan 0.000 0.472 328 L N 2.055 123.270 121.223 -0.012 0.000 2.017 328 L HA -0.002 4.339 4.340 0.000 0.000 0.208 328 L C 2.361 179.225 176.870 -0.010 0.000 1.073 328 L CA 1.925 56.759 54.840 -0.010 0.000 0.745 328 L CB -1.035 41.024 42.059 0.001 0.000 0.894 328 L HN 0.239 nan 8.230 nan 0.000 0.432 329 A N -0.290 122.528 122.820 -0.004 0.000 1.902 329 A HA -0.002 4.318 4.320 0.000 0.000 0.217 329 A C 2.053 179.631 177.584 -0.010 0.000 1.181 329 A CA 1.263 53.298 52.037 -0.003 0.000 0.623 329 A CB -1.194 17.808 19.000 0.003 0.000 0.818 329 A HN 0.534 nan 8.150 nan 0.000 0.443 330 A N -0.604 122.208 122.820 -0.013 0.000 2.305 330 A HA 0.522 4.842 4.320 0.000 0.000 0.236 330 A C 0.414 177.984 177.584 -0.023 0.000 1.392 330 A CA 0.185 52.212 52.037 -0.017 0.000 1.205 330 A CB -0.750 18.240 19.000 -0.017 0.000 0.881 330 A HN 0.425 nan 8.150 nan 0.000 0.558 331 L N 0.000 121.208 121.223 -0.024 0.000 2.949 331 L HA 0.000 4.340 4.340 0.000 0.000 0.249 331 L CA 0.000 54.821 54.840 -0.031 0.000 0.813 331 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 331 L HN 0.000 nan 8.230 nan 0.000 0.502