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 1s1d_1_B DATA FIRST_RESID 17 DATA SEQUENCE YNDTYPLSPP QRTPAGIRYR IAVIADLDTE SRAQEENTWF SYLKKGYLTL DATA SEQUENCE SDSGDKVAVE WDKDHGVLES HLAEKGRGME LSDLIVFNGK LYSVDDRTGV DATA SEQUENCE VYQIEGSKAV PWVILSDGDG TVEKGFKAEW LAVKDERLYV GGLGKEWTTT DATA SEQUENCE TGDVVNENPE WVKVVGYKGS VDHENWVSNY NALRAAAGIQ PPGYLIHESA DATA SEQUENCE CWSDTLQRWF FLPRRASQER YSEKDDERKG ANLLLSASPD FGDIAVSHVG DATA SEQUENCE AVVPTHGFSS FKFIPNTDDQ IIVALKSEED SGRVASYIMA FTLDGRFLLP DATA SEQUENCE ETKIGSVKYE GIEFI 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 17 Y HA 0.000 nan 4.550 nan 0.000 0.201 17 Y C 0.000 175.652 175.900 -0.413 0.000 1.272 17 Y CA 0.000 57.570 58.100 -0.884 0.000 1.940 17 Y CB 0.000 38.010 38.460 -0.751 0.000 1.050 18 N N 4.261 122.285 118.700 -1.127 0.000 2.500 18 N HA 0.166 4.907 4.740 0.000 0.000 0.236 18 N C -0.237 174.765 175.510 -0.846 0.000 1.022 18 N CA -0.160 52.447 53.050 -0.739 0.000 0.935 18 N CB 0.748 38.921 38.487 -0.522 0.000 1.147 18 N HN 0.724 nan 8.380 nan 0.000 0.512 19 D N 1.258 121.442 120.400 -0.360 0.000 2.325 19 D HA -0.005 4.635 4.640 0.000 0.000 0.234 19 D C -0.357 175.954 176.300 0.017 0.000 1.122 19 D CA -0.128 53.839 54.000 -0.054 0.000 0.850 19 D CB -0.566 40.331 40.800 0.161 0.000 0.921 19 D HN 0.177 nan 8.370 nan 0.000 0.513 20 T N 1.174 115.695 114.554 -0.054 0.000 2.829 20 T HA 0.118 4.468 4.350 0.000 0.000 0.293 20 T C -0.952 173.831 174.700 0.138 0.000 0.970 20 T CA 0.427 62.537 62.100 0.016 0.000 1.168 20 T CB -0.114 68.731 68.868 -0.038 0.000 0.911 20 T HN 0.244 nan 8.240 nan 0.000 0.535 21 Y N 3.970 124.278 120.300 0.013 0.000 2.424 21 Y HA 0.400 4.950 4.550 0.000 0.000 0.323 21 Y C -2.591 173.329 175.900 0.033 0.000 1.174 21 Y CA -2.205 55.919 58.100 0.040 0.000 1.060 21 Y CB 1.060 39.557 38.460 0.063 0.000 1.314 21 Y HN 0.489 nan 8.280 nan 0.000 0.439 22 P HA 0.257 nan 4.420 nan 0.000 0.280 22 P C 0.879 178.058 177.300 -0.202 0.000 1.278 22 P CA -0.314 62.354 63.100 -0.720 0.000 0.787 22 P CB 0.911 32.354 31.700 -0.429 0.000 1.163 23 L N -1.308 119.854 121.223 -0.102 0.000 2.056 23 L HA -0.066 4.274 4.340 0.000 0.000 0.207 23 L C 0.879 177.733 176.870 -0.026 0.000 1.078 23 L CA 1.315 56.135 54.840 -0.033 0.000 0.749 23 L CB -0.549 41.501 42.059 -0.015 0.000 0.901 23 L HN 0.251 nan 8.230 nan 0.000 0.433 24 S N -0.533 115.158 115.700 -0.015 0.000 2.508 24 S HA 0.368 4.839 4.470 0.000 0.000 0.284 24 S C -2.248 172.362 174.600 0.016 0.000 1.192 24 S CA -1.139 57.066 58.200 0.009 0.000 1.070 24 S CB 1.406 64.625 63.200 0.031 0.000 1.004 24 S HN -0.087 nan 8.310 nan 0.000 0.493 25 P HA 0.230 nan 4.420 nan 0.000 0.267 25 P C -2.472 174.829 177.300 0.003 0.000 1.205 25 P CA -0.943 62.158 63.100 0.003 0.000 0.765 25 P CB -0.503 31.192 31.700 -0.008 0.000 0.828 26 P HA 0.056 nan 4.420 nan 0.000 0.268 26 P C -0.580 176.631 177.300 -0.148 0.000 1.208 26 P CA 0.266 63.285 63.100 -0.134 0.000 0.777 26 P CB 0.372 31.959 31.700 -0.188 0.000 0.875 27 Q N 1.876 121.554 119.800 -0.204 0.000 2.333 27 Q HA 0.338 4.678 4.340 0.000 0.000 0.268 27 Q C -0.321 175.568 176.000 -0.184 0.000 1.007 27 Q CA -0.828 54.883 55.803 -0.152 0.000 0.810 27 Q CB 2.013 30.676 28.738 -0.125 0.000 1.264 27 Q HN 0.259 nan 8.270 nan 0.000 0.452 28 R N 1.621 122.038 120.500 -0.138 0.000 2.347 28 R HA 0.279 4.619 4.340 0.000 0.000 0.304 28 R C -0.281 175.955 176.300 -0.106 0.000 1.072 28 R CA 0.288 56.315 56.100 -0.121 0.000 0.980 28 R CB 0.288 30.535 30.300 -0.088 0.000 0.986 28 R HN 0.721 nan 8.270 nan 0.000 0.448 29 T N 1.318 115.809 114.554 -0.105 0.000 2.938 29 T HA 0.488 4.838 4.350 0.000 0.000 0.285 29 T C -1.810 172.849 174.700 -0.068 0.000 1.028 29 T CA -1.906 60.139 62.100 -0.090 0.000 1.005 29 T CB 1.653 70.461 68.868 -0.101 0.000 1.157 29 T HN 0.401 nan 8.240 nan 0.000 0.550 30 P HA 0.132 nan 4.420 nan 0.000 0.225 30 P C 1.155 178.432 177.300 -0.039 0.000 1.148 30 P CA 0.765 63.839 63.100 -0.044 0.000 0.779 30 P CB -0.145 31.532 31.700 -0.039 0.000 0.780 31 A N -1.622 121.172 122.820 -0.044 0.000 2.044 31 A HA 0.524 4.844 4.320 0.000 0.000 0.213 31 A C 1.325 178.890 177.584 -0.033 0.000 1.169 31 A CA 1.396 53.413 52.037 -0.034 0.000 0.724 31 A CB -0.331 18.648 19.000 -0.034 0.000 0.840 31 A HN 0.321 nan 8.150 nan 0.000 0.463 32 G N -1.397 107.374 108.800 -0.049 0.000 2.512 32 G HA2 0.341 4.301 3.960 0.000 0.000 0.181 32 G HA3 0.341 4.301 3.960 0.000 0.000 0.181 32 G C -1.390 173.457 174.900 -0.089 0.000 1.173 32 G CA -0.276 44.794 45.100 -0.050 0.000 0.988 32 G HN 0.274 nan 8.290 nan 0.000 0.485 33 I N 0.851 121.354 120.570 -0.112 0.000 2.509 33 I HA 0.612 4.782 4.170 0.000 0.000 0.293 33 I C -0.083 175.853 176.117 -0.302 0.000 1.020 33 I CA -0.776 60.377 61.300 -0.245 0.000 1.088 33 I CB 2.185 40.014 38.000 -0.285 0.000 1.267 33 I HN 0.540 nan 8.210 nan 0.000 0.430 34 R N 5.005 125.276 120.500 -0.381 0.000 2.599 34 R HA 0.570 4.911 4.340 0.000 0.000 0.295 34 R C -2.078 174.041 176.300 -0.301 0.000 0.963 34 R CA -0.472 55.487 56.100 -0.234 0.000 0.883 34 R CB 1.640 31.850 30.300 -0.150 0.000 1.171 34 R HN 0.494 nan 8.270 nan 0.000 0.450 35 Y N 1.950 122.363 120.300 0.189 0.000 2.409 35 Y HA 0.377 4.927 4.550 0.000 0.000 0.343 35 Y C 0.068 176.089 175.900 0.202 0.000 0.973 35 Y CA -1.013 57.216 58.100 0.215 0.000 1.064 35 Y CB 1.562 40.219 38.460 0.328 0.000 1.207 35 Y HN 0.506 nan 8.280 nan 0.000 0.452 36 R N 3.793 124.438 120.500 0.242 0.000 2.489 36 R HA 0.427 4.767 4.340 0.000 0.000 0.287 36 R C -0.921 175.332 176.300 -0.079 0.000 1.053 36 R CA 0.113 56.143 56.100 -0.117 0.000 1.036 36 R CB -0.282 29.957 30.300 -0.102 0.000 0.966 36 R HN 0.751 nan 8.270 nan 0.000 0.432 37 I N 0.031 120.456 120.570 -0.242 0.000 2.934 37 I HA 0.907 5.077 4.170 0.000 0.000 0.306 37 I C -1.051 174.980 176.117 -0.143 0.000 1.110 37 I CA -1.282 59.867 61.300 -0.252 0.000 1.019 37 I CB 2.676 40.445 38.000 -0.384 0.000 1.227 37 I HN 0.631 nan 8.210 nan 0.000 0.434 38 A N 2.954 125.729 122.820 -0.075 0.000 2.539 38 A HA 0.848 5.169 4.320 0.000 0.000 0.296 38 A C -0.937 176.679 177.584 0.053 0.000 1.073 38 A CA -0.517 51.537 52.037 0.028 0.000 0.700 38 A CB 1.900 20.913 19.000 0.021 0.000 1.296 38 A HN 1.376 nan 8.150 nan 0.000 0.405 39 V N -0.488 119.458 119.914 0.053 0.000 2.823 39 V HA 0.877 4.997 4.120 0.000 0.000 0.312 39 V C -0.563 175.608 176.094 0.128 0.000 1.072 39 V CA -0.721 61.601 62.300 0.037 0.000 0.937 39 V CB 1.469 33.240 31.823 -0.086 0.000 1.013 39 V HN 0.955 nan 8.190 nan 0.000 0.430 40 I N 2.859 123.567 120.570 0.229 0.000 2.569 40 I HA 0.857 5.028 4.170 0.000 0.000 0.296 40 I C 0.420 176.683 176.117 0.243 0.000 1.028 40 I CA -0.658 60.790 61.300 0.248 0.000 1.082 40 I CB 1.846 39.932 38.000 0.143 0.000 1.264 40 I HN 1.098 nan 8.210 nan 0.000 0.429 41 A N 4.420 127.300 122.820 0.099 0.000 2.304 41 A HA 0.456 4.776 4.320 0.000 0.000 0.301 41 A C -0.937 176.532 177.584 -0.192 0.000 1.132 41 A CA -0.326 51.590 52.037 -0.201 0.000 0.819 41 A CB 0.641 19.312 19.000 -0.548 0.000 1.094 41 A HN 0.655 nan 8.150 nan 0.000 0.492 42 D N 2.400 122.685 120.400 -0.193 0.000 2.461 42 D HA 0.361 5.002 4.640 0.000 0.000 0.240 42 D C 0.291 176.455 176.300 -0.226 0.000 1.094 42 D CA -0.290 53.608 54.000 -0.170 0.000 0.868 42 D CB 0.525 41.280 40.800 -0.075 0.000 1.062 42 D HN 0.358 nan 8.370 nan 0.000 0.530 43 L N 2.417 123.448 121.223 -0.321 0.000 2.599 43 L HA 0.116 4.456 4.340 0.000 0.000 0.230 43 L C 0.770 177.509 176.870 -0.219 0.000 1.141 43 L CA -0.209 54.430 54.840 -0.335 0.000 0.877 43 L CB -0.500 41.226 42.059 -0.555 0.000 1.009 43 L HN 0.418 nan 8.230 nan 0.000 0.447 44 D N -0.100 120.205 120.400 -0.158 0.000 3.307 44 D HA -0.283 4.357 4.640 0.000 0.000 0.197 44 D C 1.394 177.649 176.300 -0.074 0.000 1.363 44 D CA 2.189 56.136 54.000 -0.089 0.000 1.100 44 D CB -0.385 40.380 40.800 -0.058 0.000 0.616 44 D HN 0.330 nan 8.370 nan 0.000 0.719 45 T N -1.640 112.894 114.554 -0.033 0.000 3.007 45 T HA -0.103 4.247 4.350 0.000 0.000 0.270 45 T C 1.308 175.993 174.700 -0.025 0.000 1.107 45 T CA 1.821 63.924 62.100 0.005 0.000 1.118 45 T CB -0.190 68.692 68.868 0.023 0.000 0.889 45 T HN 0.305 nan 8.240 nan 0.000 0.506 46 E N 2.087 122.238 120.200 -0.081 0.000 2.516 46 E HA 0.037 4.387 4.350 0.000 0.000 0.199 46 E C 2.145 178.567 176.600 -0.298 0.000 1.069 46 E CA 0.600 56.931 56.400 -0.115 0.000 0.876 46 E CB -0.300 29.348 29.700 -0.086 0.000 0.843 46 E HN 0.797 nan 8.360 nan 0.000 0.530 47 S N 0.122 115.613 115.700 -0.349 0.000 2.515 47 S HA -0.085 4.385 4.470 0.000 0.000 0.231 47 S C 1.186 175.528 174.600 -0.431 0.000 0.987 47 S CA -0.094 57.715 58.200 -0.653 0.000 0.936 47 S CB -0.010 62.989 63.200 -0.336 0.000 0.766 47 S HN 0.102 nan 8.310 nan 0.000 0.528 48 R N 1.563 121.961 120.500 -0.170 0.000 2.298 48 R HA 0.572 4.912 4.340 0.000 0.000 0.310 48 R C 0.092 176.318 176.300 -0.123 0.000 1.068 48 R CA -0.014 55.887 56.100 -0.332 0.000 0.957 48 R CB 0.538 30.691 30.300 -0.244 0.000 1.003 48 R HN 0.381 nan 8.270 nan 0.000 0.454 49 A N 3.315 126.060 122.820 -0.126 0.000 2.332 49 A HA 0.095 4.415 4.320 0.000 0.000 0.258 49 A C 0.595 178.123 177.584 -0.094 0.000 1.087 49 A CA -0.276 51.772 52.037 0.019 0.000 0.802 49 A CB 0.644 19.635 19.000 -0.014 0.000 1.042 49 A HN 0.958 nan 8.150 nan 0.000 0.489 50 Q N -0.107 119.665 119.800 -0.047 0.000 2.369 50 Q HA -0.065 4.275 4.340 0.000 0.000 0.206 50 Q C 0.684 176.640 176.000 -0.073 0.000 0.963 50 Q CA 0.675 56.444 55.803 -0.056 0.000 0.894 50 Q CB 0.024 28.745 28.738 -0.029 0.000 0.965 50 Q HN 0.853 nan 8.270 nan 0.000 0.475 51 E N 2.095 122.248 120.200 -0.078 0.000 2.418 51 E HA -0.075 4.275 4.350 0.000 0.000 0.261 51 E C -0.639 175.897 176.600 -0.107 0.000 1.070 51 E CA -0.109 56.247 56.400 -0.072 0.000 0.931 51 E CB 0.571 30.240 29.700 -0.051 0.000 0.954 51 E HN 0.055 nan 8.360 nan 0.000 0.439 52 E N 2.505 122.660 120.200 -0.074 0.000 2.480 52 E HA -0.126 4.225 4.350 0.000 0.000 0.258 52 E C -0.652 175.895 176.600 -0.089 0.000 0.984 52 E CA 0.507 56.862 56.400 -0.075 0.000 0.930 52 E CB -0.170 29.504 29.700 -0.042 0.000 0.936 52 E HN 0.574 nan 8.360 nan 0.000 0.466 53 N N 2.519 121.125 118.700 -0.157 0.000 2.678 53 N HA -0.201 4.539 4.740 0.000 0.000 0.268 53 N C -1.450 174.032 175.510 -0.046 0.000 1.010 53 N CA 0.858 53.831 53.050 -0.129 0.000 0.784 53 N CB -0.551 38.065 38.487 0.214 0.000 0.905 53 N HN 0.246 nan 8.380 nan 0.000 0.552 54 T N 0.254 114.490 114.554 -0.530 0.000 2.921 54 T HA 0.447 4.797 4.350 0.000 0.000 0.297 54 T C -0.825 173.598 174.700 -0.461 0.000 1.013 54 T CA -0.582 61.434 62.100 -0.141 0.000 0.990 54 T CB 1.393 70.284 68.868 0.038 0.000 1.023 54 T HN 0.219 nan 8.240 nan 0.000 0.447 55 W N 3.555 124.895 121.300 0.068 0.000 2.761 55 W HA 0.660 5.320 4.660 0.000 0.000 0.340 55 W C -1.001 175.547 176.519 0.049 0.000 1.072 55 W CA -1.232 56.129 57.345 0.027 0.000 1.215 55 W CB 1.848 31.276 29.460 -0.052 0.000 1.420 55 W HN 0.676 nan 8.180 nan 0.000 0.519 56 F N 0.354 120.325 119.950 0.034 0.000 2.603 56 F HA 0.798 5.325 4.527 0.000 0.000 0.317 56 F C -0.517 175.176 175.800 -0.178 0.000 1.066 56 F CA -1.036 56.921 58.000 -0.071 0.000 0.941 56 F CB 1.672 40.629 39.000 -0.071 0.000 1.291 56 F HN 0.093 nan 8.300 nan 0.000 0.472 57 S N 0.290 115.956 115.700 -0.057 0.000 2.697 57 S HA 0.750 5.221 4.470 0.000 0.000 0.289 57 S C -2.125 172.448 174.600 -0.045 0.000 1.149 57 S CA -0.493 57.559 58.200 -0.246 0.000 0.850 57 S CB 1.182 64.283 63.200 -0.165 0.000 1.151 57 S HN 0.544 nan 8.310 nan 0.000 0.491 58 Y N 0.903 121.191 120.300 -0.021 0.000 2.393 58 Y HA 0.685 5.235 4.550 0.000 0.000 0.341 58 Y C -0.495 175.477 175.900 0.120 0.000 0.988 58 Y CA -1.262 56.824 58.100 -0.024 0.000 1.078 58 Y CB 1.412 39.668 38.460 -0.340 0.000 1.203 58 Y HN 0.490 nan 8.280 nan 0.000 0.453 59 L N 4.288 125.694 121.223 0.306 0.000 2.298 59 L HA 0.519 4.859 4.340 0.000 0.000 0.284 59 L C -0.613 176.372 176.870 0.193 0.000 1.013 59 L CA -0.720 54.252 54.840 0.220 0.000 0.824 59 L CB 0.890 43.036 42.059 0.146 0.000 1.221 59 L HN 0.615 nan 8.230 nan 0.000 0.418 60 K N 5.178 125.630 120.400 0.088 0.000 2.307 60 K HA 0.499 4.819 4.320 0.000 0.000 0.263 60 K C -0.923 175.711 176.600 0.057 0.000 0.973 60 K CA -0.599 55.674 56.287 -0.023 0.000 0.846 60 K CB 0.929 33.142 32.500 -0.478 0.000 1.100 60 K HN 0.590 nan 8.250 nan 0.000 0.438 61 K N 1.708 122.181 120.400 0.121 0.000 2.166 61 K HA 0.633 4.953 4.320 0.000 0.000 0.245 61 K C -0.116 176.581 176.600 0.162 0.000 0.967 61 K CA -0.895 55.452 56.287 0.099 0.000 0.863 61 K CB 1.958 34.453 32.500 -0.009 0.000 1.107 61 K HN 0.804 nan 8.250 nan 0.000 0.436 62 G N 0.280 109.018 108.800 -0.104 0.000 2.588 62 G HA2 0.386 4.346 3.960 0.000 0.000 0.281 62 G HA3 0.386 4.346 3.960 0.000 0.000 0.281 62 G C -2.035 172.468 174.900 -0.661 0.000 1.223 62 G CA -0.467 44.441 45.100 -0.320 0.000 0.871 62 G HN 0.406 nan 8.290 nan 0.000 0.492 63 Y N -0.825 119.295 120.300 -0.300 0.000 2.457 63 Y HA 0.681 5.231 4.550 0.000 0.000 0.343 63 Y C -0.331 175.433 175.900 -0.226 0.000 0.994 63 Y CA -0.611 57.378 58.100 -0.184 0.000 1.031 63 Y CB 2.556 40.945 38.460 -0.118 0.000 1.246 63 Y HN 0.519 nan 8.280 nan 0.000 0.449 64 L N 2.857 124.134 121.223 0.089 0.000 2.313 64 L HA 0.750 5.090 4.340 0.000 0.000 0.283 64 L C -0.905 176.084 176.870 0.199 0.000 1.013 64 L CA -0.123 54.776 54.840 0.099 0.000 0.816 64 L CB 1.310 43.465 42.059 0.161 0.000 1.236 64 L HN 0.674 nan 8.230 nan 0.000 0.419 65 T N 5.578 120.197 114.554 0.109 0.000 2.807 65 T HA 0.471 4.821 4.350 0.000 0.000 0.279 65 T C -0.828 173.929 174.700 0.095 0.000 0.993 65 T CA -0.346 61.802 62.100 0.080 0.000 0.970 65 T CB 1.601 70.473 68.868 0.006 0.000 0.950 65 T HN 0.438 nan 8.240 nan 0.000 0.441 66 L N 3.951 125.237 121.223 0.105 0.000 2.296 66 L HA 0.607 4.947 4.340 0.000 0.000 0.286 66 L C 0.479 177.374 176.870 0.040 0.000 1.023 66 L CA -0.276 54.617 54.840 0.088 0.000 0.812 66 L CB 1.193 43.328 42.059 0.127 0.000 1.223 66 L HN 0.750 nan 8.230 nan 0.000 0.421 67 S N 2.078 117.798 115.700 0.033 0.000 2.585 67 S HA 0.142 4.612 4.470 0.000 0.000 0.273 67 S C 0.666 175.273 174.600 0.012 0.000 1.339 67 S CA -0.413 57.797 58.200 0.016 0.000 1.028 67 S CB 0.683 63.895 63.200 0.020 0.000 0.906 67 S HN 0.724 nan 8.310 nan 0.000 0.528 68 D N 1.459 121.860 120.400 0.001 0.000 2.218 68 D HA -0.096 4.545 4.640 0.000 0.000 0.204 68 D C 2.116 178.418 176.300 0.004 0.000 0.976 68 D CA 1.647 55.646 54.000 -0.002 0.000 0.853 68 D CB -0.430 40.364 40.800 -0.010 0.000 0.939 68 D HN 0.767 nan 8.370 nan 0.000 0.481 69 S N -0.622 115.084 115.700 0.009 0.000 2.507 69 S HA 0.044 4.514 4.470 0.000 0.000 0.235 69 S C 1.876 176.487 174.600 0.018 0.000 0.988 69 S CA 1.158 59.366 58.200 0.013 0.000 0.944 69 S CB -0.059 63.151 63.200 0.016 0.000 0.762 69 S HN 0.316 nan 8.310 nan 0.000 0.526 70 G N 2.056 110.869 108.800 0.021 0.000 2.184 70 G HA2 -0.305 3.655 3.960 0.000 0.000 0.264 70 G HA3 -0.305 3.655 3.960 0.000 0.000 0.264 70 G C 0.186 175.106 174.900 0.034 0.000 0.975 70 G CA 0.540 45.655 45.100 0.025 0.000 0.642 70 G HN 0.821 nan 8.290 nan 0.000 0.536 71 D N -0.655 119.768 120.400 0.039 0.000 2.501 71 D HA 0.395 5.035 4.640 0.000 0.000 0.224 71 D C 0.457 176.794 176.300 0.061 0.000 1.202 71 D CA -0.037 53.994 54.000 0.051 0.000 0.829 71 D CB 0.516 41.346 40.800 0.050 0.000 1.023 71 D HN 0.412 nan 8.370 nan 0.000 0.499 72 K N 0.247 120.681 120.400 0.056 0.000 2.468 72 K HA 0.571 4.891 4.320 0.000 0.000 0.252 72 K C -1.790 174.849 176.600 0.064 0.000 0.932 72 K CA -0.841 55.485 56.287 0.064 0.000 0.794 72 K CB 2.614 35.147 32.500 0.054 0.000 1.241 72 K HN -0.142 nan 8.250 nan 0.000 0.428 73 V N 2.497 122.456 119.914 0.076 0.000 2.555 73 V HA 0.787 4.907 4.120 0.000 0.000 0.302 73 V C -0.690 175.446 176.094 0.069 0.000 1.038 73 V CA -0.640 61.705 62.300 0.076 0.000 0.887 73 V CB 1.535 33.406 31.823 0.081 0.000 0.991 73 V HN 0.934 nan 8.190 nan 0.000 0.434 74 A N 4.224 127.074 122.820 0.050 0.000 2.413 74 A HA 0.960 5.281 4.320 0.000 0.000 0.307 74 A C -1.285 176.287 177.584 -0.019 0.000 1.087 74 A CA -0.610 51.442 52.037 0.026 0.000 0.750 74 A CB 2.112 21.122 19.000 0.016 0.000 1.296 74 A HN 0.653 nan 8.150 nan 0.000 0.423 75 V N 1.618 121.489 119.914 -0.073 0.000 2.709 75 V HA 0.580 4.701 4.120 0.000 0.000 0.308 75 V C -0.541 175.369 176.094 -0.307 0.000 1.062 75 V CA -0.479 61.671 62.300 -0.251 0.000 0.901 75 V CB 1.813 33.433 31.823 -0.339 0.000 1.003 75 V HN 1.078 nan 8.190 nan 0.000 0.425 76 E N 2.882 122.843 120.200 -0.400 0.000 2.317 76 E HA 0.598 4.948 4.350 0.000 0.000 0.270 76 E C -1.958 174.374 176.600 -0.446 0.000 0.885 76 E CA -0.957 55.261 56.400 -0.305 0.000 0.760 76 E CB 2.221 31.883 29.700 -0.065 0.000 1.227 76 E HN 0.519 nan 8.360 nan 0.000 0.434 77 W N 1.232 122.559 121.300 0.044 0.000 2.689 77 W HA 0.321 4.981 4.660 0.000 0.000 0.340 77 W C -0.371 176.158 176.519 0.016 0.000 1.060 77 W CA -0.619 56.727 57.345 0.002 0.000 1.218 77 W CB 1.365 30.808 29.460 -0.029 0.000 1.410 77 W HN 0.434 nan 8.180 nan 0.000 0.528 78 D N 1.207 121.769 120.400 0.270 0.000 2.378 78 D HA -0.010 4.631 4.640 0.000 0.000 0.238 78 D C 1.206 177.584 176.300 0.130 0.000 1.180 78 D CA 0.220 54.315 54.000 0.159 0.000 0.895 78 D CB 0.815 41.678 40.800 0.106 0.000 1.192 78 D HN 0.322 nan 8.370 nan 0.000 0.438 79 K N 0.019 120.463 120.400 0.073 0.000 2.063 79 K HA -0.072 4.248 4.320 0.000 0.000 0.208 79 K C 0.119 176.708 176.600 -0.018 0.000 1.048 79 K CA 1.043 57.350 56.287 0.032 0.000 0.928 79 K CB 0.125 32.632 32.500 0.012 0.000 0.713 79 K HN 0.460 nan 8.250 nan 0.000 0.442 80 D N -1.295 119.077 120.400 -0.045 0.000 2.566 80 D HA 0.154 4.794 4.640 0.000 0.000 0.254 80 D C -0.663 175.570 176.300 -0.112 0.000 1.090 80 D CA -0.536 53.368 54.000 -0.160 0.000 1.034 80 D CB 1.295 41.968 40.800 -0.212 0.000 1.434 80 D HN 0.183 nan 8.370 nan 0.000 0.509 81 H N -1.932 117.100 119.070 -0.063 0.000 2.559 81 H HA 0.681 5.237 4.556 0.000 0.000 0.343 81 H C -0.028 175.296 175.328 -0.007 0.000 1.209 81 H CA -1.013 55.019 56.048 -0.028 0.000 1.287 81 H CB 1.064 30.812 29.762 -0.023 0.000 1.650 81 H HN 0.362 nan 8.280 nan 0.000 0.567 82 G N 0.193 109.144 108.800 0.251 0.000 2.400 82 G HA2 0.408 4.369 3.960 0.000 0.000 0.301 82 G HA3 0.408 4.369 3.960 0.000 0.000 0.301 82 G C -0.621 174.473 174.900 0.324 0.000 1.154 82 G CA -0.596 44.628 45.100 0.206 0.000 0.852 82 G HN 0.462 nan 8.290 nan 0.000 0.511 83 V N 2.354 122.426 119.914 0.263 0.000 2.439 83 V HA 0.421 4.541 4.120 0.000 0.000 0.282 83 V C 0.169 176.371 176.094 0.180 0.000 1.039 83 V CA -0.453 62.026 62.300 0.298 0.000 0.913 83 V CB 1.210 33.167 31.823 0.223 0.000 0.983 83 V HN 0.518 nan 8.190 nan 0.000 0.460 84 L N 4.912 126.236 121.223 0.169 0.000 2.329 84 L HA 0.686 5.026 4.340 0.000 0.000 0.279 84 L C -0.178 176.730 176.870 0.063 0.000 1.014 84 L CA -0.404 54.480 54.840 0.073 0.000 0.814 84 L CB 1.823 43.893 42.059 0.018 0.000 1.257 84 L HN 0.639 nan 8.230 nan 0.000 0.424 85 E N 1.315 121.521 120.200 0.010 0.000 2.343 85 E HA 0.664 5.014 4.350 0.000 0.000 0.270 85 E C -1.356 175.191 176.600 -0.088 0.000 0.895 85 E CA -0.671 55.727 56.400 -0.005 0.000 0.767 85 E CB 2.737 32.425 29.700 -0.021 0.000 1.248 85 E HN 0.436 nan 8.360 nan 0.000 0.440 86 S N -0.150 115.506 115.700 -0.074 0.000 2.579 86 S HA 0.319 4.790 4.470 0.000 0.000 0.272 86 S C -0.748 173.839 174.600 -0.022 0.000 1.141 86 S CA -0.584 57.582 58.200 -0.057 0.000 0.843 86 S CB 0.852 64.096 63.200 0.072 0.000 1.122 86 S HN 0.623 nan 8.310 nan 0.000 0.468 87 H N 1.876 121.138 119.070 0.321 0.000 2.542 87 H HA 0.323 4.879 4.556 0.000 0.000 0.283 87 H C -0.321 175.203 175.328 0.328 0.000 1.059 87 H CA -0.117 56.175 56.048 0.407 0.000 1.162 87 H CB 0.308 30.222 29.762 0.253 0.000 1.539 87 H HN 0.254 nan 8.280 nan 0.000 0.543 88 L N 1.692 123.058 121.223 0.238 0.000 2.275 88 L HA 0.611 4.952 4.340 0.000 0.000 0.288 88 L C -0.346 176.358 176.870 -0.275 0.000 1.046 88 L CA -0.385 54.478 54.840 0.039 0.000 0.805 88 L CB 0.801 42.919 42.059 0.098 0.000 1.193 88 L HN 0.118 nan 8.230 nan 0.000 0.426 89 A N 4.239 126.792 122.820 -0.443 0.000 2.606 89 A HA 0.731 5.051 4.320 0.000 0.000 0.293 89 A C -1.393 175.951 177.584 -0.400 0.000 1.082 89 A CA -0.636 50.949 52.037 -0.753 0.000 0.685 89 A CB 1.367 19.328 19.000 -1.731 0.000 1.284 89 A HN 0.665 nan 8.150 nan 0.000 0.408 90 E N 0.624 120.616 120.200 -0.346 0.000 2.246 90 E HA 0.529 4.879 4.350 0.000 0.000 0.266 90 E C -0.855 175.648 176.600 -0.162 0.000 0.880 90 E CA -0.599 55.681 56.400 -0.200 0.000 0.762 90 E CB 0.713 30.314 29.700 -0.164 0.000 1.180 90 E HN 0.562 nan 8.360 nan 0.000 0.416 91 K N 2.853 123.193 120.400 -0.100 0.000 3.071 91 K HA -0.264 4.056 4.320 0.000 0.000 0.265 91 K C 0.571 177.159 176.600 -0.021 0.000 1.060 91 K CA 0.616 56.872 56.287 -0.051 0.000 0.767 91 K CB -1.671 30.799 32.500 -0.049 0.000 1.241 91 K HN 1.036 nan 8.250 nan 0.000 0.486 92 G N -0.085 108.701 108.800 -0.023 0.000 2.155 92 G HA2 -0.355 3.605 3.960 0.000 0.000 0.257 92 G HA3 -0.355 3.605 3.960 0.000 0.000 0.257 92 G C -0.086 174.897 174.900 0.139 0.000 0.983 92 G CA 0.793 45.978 45.100 0.142 0.000 0.676 92 G HN 0.407 nan 8.290 nan 0.000 0.528 93 R N -0.531 119.852 120.500 -0.196 0.000 2.670 93 R HA 0.692 5.032 4.340 0.000 0.000 0.289 93 R C 0.209 176.133 176.300 -0.628 0.000 0.965 93 R CA -0.061 55.890 56.100 -0.247 0.000 0.899 93 R CB 2.151 32.392 30.300 -0.099 0.000 1.173 93 R HN 0.626 nan 8.270 nan 0.000 0.456 94 G N 0.855 109.263 108.800 -0.653 0.000 2.576 94 G HA2 0.350 4.310 3.960 0.000 0.000 0.290 94 G HA3 0.350 4.310 3.960 0.000 0.000 0.290 94 G C -0.275 174.520 174.900 -0.175 0.000 1.442 94 G CA -0.753 44.022 45.100 -0.542 0.000 0.792 94 G HN 0.473 nan 8.290 nan 0.000 0.491 95 M N -0.718 118.826 119.600 -0.094 0.000 2.503 95 M HA -0.149 4.331 4.480 0.000 0.000 0.199 95 M C 0.126 176.358 176.300 -0.114 0.000 0.466 95 M CA 0.891 56.130 55.300 -0.101 0.000 0.510 95 M CB -1.918 30.630 32.600 -0.087 0.000 1.858 95 M HN 0.739 nan 8.290 nan 0.000 0.799 96 E N 1.170 121.317 120.200 -0.087 0.000 1.892 96 E HA 0.391 4.741 4.350 0.000 0.000 0.271 96 E C -0.018 176.554 176.600 -0.046 0.000 1.146 96 E CA -0.265 56.084 56.400 -0.086 0.000 1.096 96 E CB 0.297 29.951 29.700 -0.076 0.000 1.155 96 E HN 0.484 nan 8.360 nan 0.000 0.458 97 L N 1.577 122.771 121.223 -0.048 0.000 2.319 97 L HA 0.117 4.458 4.340 0.000 0.000 0.280 97 L C 0.943 177.836 176.870 0.038 0.000 1.099 97 L CA -0.017 54.829 54.840 0.010 0.000 0.828 97 L CB 1.070 43.131 42.059 0.002 0.000 1.150 97 L HN 0.364 nan 8.230 nan 0.000 0.442 98 S N 0.501 116.246 115.700 0.075 0.000 2.540 98 S HA 0.178 4.649 4.470 0.000 0.000 0.222 98 S C -0.097 174.594 174.600 0.152 0.000 1.008 98 S CA -0.270 57.989 58.200 0.099 0.000 0.939 98 S CB 0.287 63.535 63.200 0.080 0.000 0.865 98 S HN 0.710 nan 8.310 nan 0.000 0.499 99 D N -0.290 120.206 120.400 0.160 0.000 2.713 99 D HA 0.544 5.185 4.640 0.000 0.000 0.306 99 D C -2.144 174.265 176.300 0.181 0.000 1.299 99 D CA -0.477 53.636 54.000 0.188 0.000 0.823 99 D CB 1.653 42.593 40.800 0.233 0.000 1.353 99 D HN 0.024 nan 8.370 nan 0.000 0.447 100 L N 1.458 122.791 121.223 0.182 0.000 2.482 100 L HA 0.791 5.131 4.340 0.000 0.000 0.263 100 L C -1.657 175.333 176.870 0.201 0.000 0.957 100 L CA -0.412 54.538 54.840 0.184 0.000 0.836 100 L CB 1.704 43.851 42.059 0.147 0.000 1.324 100 L HN 0.556 nan 8.230 nan 0.000 0.406 101 I N 2.998 123.715 120.570 0.246 0.000 2.908 101 I HA 0.511 4.681 4.170 0.000 0.000 0.300 101 I C -1.357 174.964 176.117 0.339 0.000 1.385 101 I CA -0.684 60.784 61.300 0.280 0.000 1.004 101 I CB 2.444 40.608 38.000 0.273 0.000 1.309 101 I HN 0.315 nan 8.210 nan 0.000 0.449 102 V N 6.137 126.274 119.914 0.372 0.000 2.465 102 V HA 0.444 4.564 4.120 0.000 0.000 0.279 102 V C -0.808 175.579 176.094 0.489 0.000 1.045 102 V CA -0.178 62.358 62.300 0.394 0.000 0.938 102 V CB 1.215 33.331 31.823 0.488 0.000 0.986 102 V HN 0.446 nan 8.190 nan 0.000 0.467 103 F N 5.269 125.406 119.950 0.312 0.000 2.588 103 F HA 0.486 5.013 4.527 0.000 0.000 0.314 103 F C 0.212 176.160 175.800 0.248 0.000 1.134 103 F CA -1.109 57.094 58.000 0.338 0.000 0.961 103 F CB 1.350 40.567 39.000 0.361 0.000 1.239 103 F HN 0.571 nan 8.300 nan 0.000 0.448 104 N N 3.840 122.248 118.700 -0.488 0.000 2.721 104 N HA -0.174 4.567 4.740 0.000 0.000 0.249 104 N C 0.743 175.983 175.510 -0.451 0.000 1.072 104 N CA 1.871 54.430 53.050 -0.819 0.000 0.710 104 N CB -1.135 36.886 38.487 -0.777 0.000 0.993 104 N HN 1.816 nan 8.380 nan 0.000 0.547 105 G N -1.306 107.329 108.800 -0.276 0.000 2.179 105 G HA2 -0.340 3.621 3.960 0.000 0.000 0.257 105 G HA3 -0.340 3.621 3.960 0.000 0.000 0.257 105 G C -0.073 174.748 174.900 -0.131 0.000 1.010 105 G CA 1.007 46.008 45.100 -0.165 0.000 0.736 105 G HN 0.704 nan 8.290 nan 0.000 0.513 106 K N -1.223 119.101 120.400 -0.127 0.000 2.443 106 K HA 0.714 5.034 4.320 0.000 0.000 0.251 106 K C -0.891 175.562 176.600 -0.246 0.000 0.972 106 K CA -1.204 54.928 56.287 -0.260 0.000 0.833 106 K CB 2.234 34.446 32.500 -0.480 0.000 1.317 106 K HN 0.085 nan 8.250 nan 0.000 0.441 107 L N 2.371 123.409 121.223 -0.309 0.000 2.275 107 L HA 0.421 4.761 4.340 0.000 0.000 0.288 107 L C -1.624 175.063 176.870 -0.306 0.000 1.046 107 L CA 0.030 54.778 54.840 -0.153 0.000 0.805 107 L CB 0.210 42.234 42.059 -0.058 0.000 1.193 107 L HN 0.450 nan 8.230 nan 0.000 0.426 108 Y N 2.801 123.185 120.300 0.140 0.000 2.485 108 Y HA 0.708 5.258 4.550 0.000 0.000 0.345 108 Y C 0.295 176.303 175.900 0.181 0.000 0.998 108 Y CA -0.421 57.781 58.100 0.171 0.000 1.059 108 Y CB 2.360 40.944 38.460 0.206 0.000 1.234 108 Y HN 0.631 nan 8.280 nan 0.000 0.461 109 S N 0.510 116.440 115.700 0.383 0.000 2.740 109 S HA 0.848 5.318 4.470 0.000 0.000 0.300 109 S C -1.945 172.844 174.600 0.315 0.000 1.147 109 S CA -0.623 57.748 58.200 0.286 0.000 0.871 109 S CB 1.651 64.970 63.200 0.198 0.000 1.173 109 S HN 0.521 nan 8.310 nan 0.000 0.510 110 V N 1.875 121.933 119.914 0.239 0.000 2.808 110 V HA 0.502 4.622 4.120 0.000 0.000 0.308 110 V C -1.737 174.458 176.094 0.167 0.000 1.099 110 V CA -0.705 61.724 62.300 0.215 0.000 0.920 110 V CB 2.036 33.944 31.823 0.143 0.000 1.014 110 V HN 0.995 nan 8.190 nan 0.000 0.425 111 D N 3.771 124.285 120.400 0.190 0.000 2.295 111 D HA 0.246 4.886 4.640 0.000 0.000 0.248 111 D C 0.718 177.029 176.300 0.019 0.000 1.154 111 D CA -0.073 53.993 54.000 0.110 0.000 0.857 111 D CB 1.752 42.669 40.800 0.196 0.000 1.117 111 D HN 0.744 nan 8.370 nan 0.000 0.468 112 D N 3.034 123.418 120.400 -0.027 0.000 2.363 112 D HA -0.082 4.558 4.640 0.000 0.000 0.226 112 D C 1.009 177.239 176.300 -0.118 0.000 1.020 112 D CA 0.466 54.412 54.000 -0.091 0.000 0.892 112 D CB 0.286 41.030 40.800 -0.094 0.000 0.900 112 D HN 0.154 nan 8.370 nan 0.000 0.531 113 R N -0.067 120.374 120.500 -0.098 0.000 2.087 113 R HA 0.090 4.430 4.340 0.000 0.000 0.213 113 R C 2.302 178.528 176.300 -0.124 0.000 1.137 113 R CA 1.756 57.782 56.100 -0.124 0.000 1.022 113 R CB -1.462 28.751 30.300 -0.144 0.000 0.920 113 R HN 0.446 nan 8.270 nan 0.000 0.451 114 T N -2.214 112.277 114.554 -0.104 0.000 3.067 114 T HA 0.123 4.473 4.350 0.000 0.000 0.261 114 T C 1.391 176.045 174.700 -0.076 0.000 1.110 114 T CA 0.820 62.860 62.100 -0.101 0.000 1.113 114 T CB 0.026 68.838 68.868 -0.093 0.000 0.917 114 T HN 0.439 nan 8.240 nan 0.000 0.499 115 G N 0.873 109.644 108.800 -0.049 0.000 2.168 115 G HA2 -0.227 3.733 3.960 0.000 0.000 0.257 115 G HA3 -0.227 3.733 3.960 0.000 0.000 0.257 115 G C 0.064 174.946 174.900 -0.031 0.000 0.997 115 G CA 0.119 45.213 45.100 -0.009 0.000 0.708 115 G HN 0.705 nan 8.290 nan 0.000 0.520 116 V N 0.784 120.662 119.914 -0.059 0.000 2.461 116 V HA 0.421 4.542 4.120 0.000 0.000 0.275 116 V C 0.930 176.985 176.094 -0.067 0.000 1.047 116 V CA -0.586 61.618 62.300 -0.160 0.000 0.955 116 V CB 1.764 33.355 31.823 -0.387 0.000 0.988 116 V HN 0.206 nan 8.190 nan 0.000 0.471 117 V N 6.615 126.512 119.914 -0.029 0.000 2.408 117 V HA 0.284 4.404 4.120 0.000 0.000 0.267 117 V C -0.493 175.742 176.094 0.235 0.000 1.047 117 V CA -0.369 62.026 62.300 0.158 0.000 0.937 117 V CB 0.322 32.241 31.823 0.160 0.000 0.999 117 V HN 0.679 nan 8.190 nan 0.000 0.472 118 Y N 2.904 123.390 120.300 0.311 0.000 2.342 118 Y HA 0.394 4.944 4.550 0.000 0.000 0.334 118 Y C 0.528 176.661 175.900 0.388 0.000 1.067 118 Y CA -0.314 57.973 58.100 0.313 0.000 1.128 118 Y CB 1.286 39.855 38.460 0.183 0.000 1.200 118 Y HN 0.548 nan 8.280 nan 0.000 0.464 119 Q N 3.363 123.429 119.800 0.445 0.000 2.286 119 Q HA 0.303 4.643 4.340 0.000 0.000 0.257 119 Q C -1.192 174.839 176.000 0.052 0.000 0.941 119 Q CA -0.514 55.297 55.803 0.012 0.000 0.912 119 Q CB 0.568 29.208 28.738 -0.164 0.000 1.192 119 Q HN 0.503 nan 8.270 nan 0.000 0.410 120 I N 4.233 124.780 120.570 -0.038 0.000 2.307 120 I HA 0.265 4.435 4.170 0.000 0.000 0.289 120 I C -0.635 175.459 176.117 -0.038 0.000 1.021 120 I CA -0.126 61.177 61.300 0.005 0.000 1.224 120 I CB 1.027 39.044 38.000 0.029 0.000 1.376 120 I HN 0.708 nan 8.210 nan 0.000 0.470 121 E N 4.312 124.505 120.200 -0.012 0.000 2.279 121 E HA 0.536 4.886 4.350 0.000 0.000 0.252 121 E C 0.692 177.295 176.600 0.004 0.000 0.894 121 E CA -0.395 55.993 56.400 -0.020 0.000 0.785 121 E CB 1.799 31.488 29.700 -0.020 0.000 1.237 121 E HN 0.822 nan 8.360 nan 0.000 0.418 122 G N 2.864 111.667 108.800 0.004 0.000 2.602 122 G HA2 -0.416 3.544 3.960 0.000 0.000 0.310 122 G HA3 -0.416 3.544 3.960 0.000 0.000 0.310 122 G C 0.918 175.835 174.900 0.029 0.000 1.183 122 G CA 0.574 45.684 45.100 0.016 0.000 0.979 122 G HN 0.796 nan 8.290 nan 0.000 0.545 123 S N 0.354 116.075 115.700 0.034 0.000 2.572 123 S HA 0.480 4.950 4.470 0.000 0.000 0.228 123 S C 0.541 175.167 174.600 0.042 0.000 0.963 123 S CA 0.716 58.943 58.200 0.045 0.000 0.939 123 S CB 0.326 63.554 63.200 0.046 0.000 0.804 123 S HN 0.715 nan 8.310 nan 0.000 0.480 124 K N 1.516 121.940 120.400 0.040 0.000 2.138 124 K HA 0.728 5.048 4.320 0.000 0.000 0.263 124 K C -0.843 175.789 176.600 0.053 0.000 0.965 124 K CA -0.425 55.892 56.287 0.049 0.000 0.868 124 K CB 1.729 34.263 32.500 0.056 0.000 1.083 124 K HN 0.219 nan 8.250 nan 0.000 0.443 125 A N 2.306 125.164 122.820 0.064 0.000 2.310 125 A HA 0.449 4.769 4.320 0.000 0.000 0.304 125 A C -0.915 176.867 177.584 0.330 0.000 1.231 125 A CA -0.692 51.407 52.037 0.104 0.000 0.799 125 A CB 0.633 19.516 19.000 -0.195 0.000 1.162 125 A HN 0.418 nan 8.150 nan 0.000 0.486 126 V N 4.898 125.033 119.914 0.367 0.000 2.334 126 V HA 0.307 4.427 4.120 0.000 0.000 0.281 126 V C -2.400 173.880 176.094 0.310 0.000 1.016 126 V CA -1.832 60.654 62.300 0.310 0.000 0.832 126 V CB 1.416 33.354 31.823 0.191 0.000 0.999 126 V HN 0.734 nan 8.190 nan 0.000 0.439 127 P HA -0.041 nan 4.420 nan 0.000 0.262 127 P C -0.510 176.881 177.300 0.151 0.000 1.182 127 P CA 0.476 63.509 63.100 -0.112 0.000 0.761 127 P CB 0.592 32.181 31.700 -0.184 0.000 0.795 128 W N 5.773 127.050 121.300 -0.038 0.000 3.517 128 W HA 0.225 4.885 4.660 0.000 0.000 0.234 128 W C -0.471 176.031 176.519 -0.027 0.000 0.972 128 W CA 0.741 58.115 57.345 0.049 0.000 2.002 128 W CB 0.033 29.617 29.460 0.208 0.000 1.018 128 W HN 0.200 nan 8.180 nan 0.000 0.712 129 V N 0.542 120.290 119.914 -0.278 0.000 3.078 129 V HA 0.619 4.739 4.120 0.000 0.000 0.311 129 V C -1.093 174.845 176.094 -0.260 0.000 1.138 129 V CA -1.294 60.737 62.300 -0.449 0.000 1.007 129 V CB 2.172 33.568 31.823 -0.712 0.000 1.045 129 V HN 0.038 nan 8.190 nan 0.000 0.432 130 I N 2.366 122.793 120.570 -0.239 0.000 2.498 130 I HA 0.623 4.793 4.170 0.000 0.000 0.290 130 I C -1.440 174.586 176.117 -0.152 0.000 1.032 130 I CA -1.028 60.169 61.300 -0.173 0.000 1.073 130 I CB 1.709 39.618 38.000 -0.152 0.000 1.251 130 I HN 0.720 nan 8.210 nan 0.000 0.426 131 L N 6.852 128.013 121.223 -0.105 0.000 2.316 131 L HA 0.468 4.809 4.340 0.000 0.000 0.280 131 L C -0.010 176.842 176.870 -0.030 0.000 1.006 131 L CA -0.356 54.436 54.840 -0.080 0.000 0.836 131 L CB 1.571 43.584 42.059 -0.076 0.000 1.221 131 L HN 0.520 nan 8.230 nan 0.000 0.418 132 S N 1.014 116.679 115.700 -0.059 0.000 2.617 132 S HA 0.172 4.642 4.470 0.000 0.000 0.269 132 S C -0.227 174.296 174.600 -0.127 0.000 1.292 132 S CA -0.552 57.584 58.200 -0.107 0.000 1.010 132 S CB 1.353 64.448 63.200 -0.174 0.000 0.944 132 S HN 0.537 nan 8.310 nan 0.000 0.536 133 D N 0.237 120.571 120.400 -0.110 0.000 2.360 133 D HA 0.460 5.100 4.640 0.000 0.000 0.242 133 D C 1.172 177.316 176.300 -0.260 0.000 1.184 133 D CA 1.398 55.377 54.000 -0.035 0.000 0.930 133 D CB 0.466 41.219 40.800 -0.078 0.000 1.161 133 D HN 0.636 nan 8.370 nan 0.000 0.447 134 G N 2.574 111.247 108.800 -0.213 0.000 2.622 134 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 134 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 134 G C 0.648 174.820 174.900 -1.214 0.000 1.226 134 G CA 0.808 45.530 45.100 -0.630 0.000 0.997 134 G HN 0.729 nan 8.290 nan 0.000 0.551 135 D N 1.922 121.352 120.400 -1.617 0.000 2.352 135 D HA 0.342 4.982 4.640 0.000 0.000 0.232 135 D C 1.735 177.377 176.300 -1.097 0.000 1.055 135 D CA 1.315 54.312 54.000 -1.671 0.000 0.891 135 D CB -0.515 39.399 40.800 -1.477 0.000 0.897 135 D HN 2.229 nan 8.370 nan 0.000 0.529 136 G N 0.002 108.159 108.800 -1.071 0.000 2.175 136 G HA2 -0.309 3.652 3.960 0.000 0.000 0.244 136 G HA3 -0.309 3.652 3.960 0.000 0.000 0.244 136 G C 0.992 175.527 174.900 -0.610 0.000 0.982 136 G CA 0.668 45.051 45.100 -1.196 0.000 0.641 136 G HN 0.648 nan 8.290 nan 0.000 0.527 137 T N -1.618 112.640 114.554 -0.493 0.000 3.105 137 T HA 0.580 4.930 4.350 0.000 0.000 0.253 137 T C 0.592 175.135 174.700 -0.261 0.000 1.047 137 T CA 0.497 62.405 62.100 -0.321 0.000 0.944 137 T CB 0.781 69.488 68.868 -0.268 0.000 1.016 137 T HN 0.634 nan 8.240 nan 0.000 0.544 138 V N 2.163 121.906 119.914 -0.285 0.000 2.439 138 V HA 0.297 4.417 4.120 0.000 0.000 0.282 138 V C 1.239 177.222 176.094 -0.185 0.000 1.039 138 V CA -0.602 61.564 62.300 -0.222 0.000 0.913 138 V CB 1.569 33.250 31.823 -0.237 0.000 0.983 138 V HN 0.387 nan 8.190 nan 0.000 0.460 139 E N 2.773 122.883 120.200 -0.150 0.000 2.077 139 E HA -0.164 4.186 4.350 0.000 0.000 0.193 139 E C 0.825 177.349 176.600 -0.126 0.000 0.989 139 E CA 0.903 57.226 56.400 -0.128 0.000 0.800 139 E CB 0.087 29.724 29.700 -0.106 0.000 0.746 139 E HN 0.758 nan 8.360 nan 0.000 0.452 140 K N 1.098 121.417 120.400 -0.134 0.000 2.319 140 K HA 0.192 4.512 4.320 0.000 0.000 0.265 140 K C 0.367 176.893 176.600 -0.123 0.000 1.000 140 K CA -0.052 56.154 56.287 -0.134 0.000 0.943 140 K CB 0.738 33.145 32.500 -0.155 0.000 0.950 140 K HN -0.067 nan 8.250 nan 0.000 0.485 141 G N 2.047 110.780 108.800 -0.112 0.000 2.432 141 G HA2 0.053 4.014 3.960 0.000 0.000 0.239 141 G HA3 0.053 4.014 3.960 0.000 0.000 0.239 141 G C -0.887 173.983 174.900 -0.050 0.000 1.291 141 G CA -0.670 44.384 45.100 -0.076 0.000 0.863 141 G HN 0.575 nan 8.290 nan 0.000 0.560 142 F N 1.607 121.457 119.950 -0.167 0.000 2.578 142 F HA 0.160 4.687 4.527 0.000 0.000 0.376 142 F C 1.295 177.003 175.800 -0.155 0.000 1.085 142 F CA -0.375 57.525 58.000 -0.167 0.000 1.260 142 F CB 0.850 39.762 39.000 -0.146 0.000 1.095 142 F HN 0.381 nan 8.300 nan 0.000 0.573 143 K N 6.269 126.239 120.400 -0.717 0.000 2.243 143 K HA 0.389 4.710 4.320 0.000 0.000 0.232 143 K C -0.386 175.721 176.600 -0.822 0.000 1.237 143 K CA -0.258 55.661 56.287 -0.613 0.000 1.161 143 K CB -0.557 31.666 32.500 -0.460 0.000 1.505 143 K HN 0.732 nan 8.250 nan 0.000 0.271 144 A N 2.643 125.083 122.820 -0.634 0.000 2.488 144 A HA 0.067 4.388 4.320 0.000 0.000 0.249 144 A C 0.455 177.915 177.584 -0.207 0.000 1.083 144 A CA -0.029 51.742 52.037 -0.443 0.000 0.768 144 A CB 0.303 19.269 19.000 -0.057 0.000 1.017 144 A HN 0.742 nan 8.150 nan 0.000 0.496 145 E N 1.512 121.631 120.200 -0.136 0.000 2.441 145 E HA 0.083 4.433 4.350 0.000 0.000 0.212 145 E C -0.087 176.690 176.600 0.294 0.000 0.840 145 E CA 0.446 56.900 56.400 0.089 0.000 1.143 145 E CB 0.511 30.314 29.700 0.172 0.000 1.153 145 E HN 0.907 nan 8.360 nan 0.000 0.539 146 W N 0.538 121.934 121.300 0.160 0.000 3.107 146 W HA 0.673 5.333 4.660 0.000 0.000 0.331 146 W C -1.648 174.977 176.519 0.177 0.000 1.204 146 W CA -0.932 56.526 57.345 0.189 0.000 1.184 146 W CB 0.587 30.200 29.460 0.256 0.000 1.421 146 W HN -0.297 nan 8.180 nan 0.000 0.544 147 L N 2.699 124.260 121.223 0.564 0.000 2.386 147 L HA 0.890 5.230 4.340 0.000 0.000 0.271 147 L C -0.076 177.092 176.870 0.497 0.000 0.993 147 L CA -0.691 54.400 54.840 0.417 0.000 0.819 147 L CB 1.709 43.921 42.059 0.255 0.000 1.294 147 L HN 0.683 nan 8.230 nan 0.000 0.414 148 A N 2.533 125.671 122.820 0.529 0.000 2.593 148 A HA 0.926 5.246 4.320 0.000 0.000 0.290 148 A C -1.585 176.214 177.584 0.359 0.000 1.126 148 A CA -0.566 51.730 52.037 0.432 0.000 0.695 148 A CB 2.189 21.565 19.000 0.627 0.000 1.290 148 A HN 0.322 nan 8.150 nan 0.000 0.414 149 V N 0.908 120.974 119.914 0.253 0.000 2.588 149 V HA 0.692 4.812 4.120 0.000 0.000 0.304 149 V C -0.380 175.801 176.094 0.145 0.000 1.042 149 V CA -0.555 61.887 62.300 0.236 0.000 0.877 149 V CB 1.798 33.784 31.823 0.272 0.000 0.996 149 V HN 0.897 nan 8.190 nan 0.000 0.425 150 K N 2.824 123.281 120.400 0.096 0.000 2.553 150 K HA 0.357 4.678 4.320 0.000 0.000 0.250 150 K C -1.114 175.432 176.600 -0.089 0.000 0.953 150 K CA -0.528 55.581 56.287 -0.295 0.000 0.800 150 K CB 1.450 33.373 32.500 -0.960 0.000 1.243 150 K HN 0.706 nan 8.250 nan 0.000 0.435 151 D N 4.656 124.980 120.400 -0.126 0.000 2.704 151 D HA -0.191 4.450 4.640 0.000 0.000 0.232 151 D C -0.653 175.612 176.300 -0.058 0.000 1.183 151 D CA 1.836 55.792 54.000 -0.074 0.000 0.647 151 D CB -0.702 40.048 40.800 -0.084 0.000 1.013 151 D HN 0.918 nan 8.370 nan 0.000 0.415 152 E N -2.660 117.439 120.200 -0.168 0.000 3.070 152 E HA -0.293 4.057 4.350 0.000 0.000 0.285 152 E C 0.186 176.911 176.600 0.208 0.000 0.972 152 E CA 0.879 57.021 56.400 -0.431 0.000 0.915 152 E CB -0.804 28.546 29.700 -0.583 0.000 1.466 152 E HN 0.544 nan 8.360 nan 0.000 0.432 153 R N 0.158 120.839 120.500 0.302 0.000 2.744 153 R HA 0.590 4.930 4.340 0.000 0.000 0.279 153 R C -0.914 175.341 176.300 -0.075 0.000 0.977 153 R CA -1.073 55.153 56.100 0.211 0.000 0.906 153 R CB 1.628 31.947 30.300 0.031 0.000 1.197 153 R HN -0.003 nan 8.270 nan 0.000 0.463 154 L N 2.469 123.304 121.223 -0.647 0.000 2.264 154 L HA 0.375 4.715 4.340 0.000 0.000 0.289 154 L C -1.418 175.265 176.870 -0.312 0.000 1.044 154 L CA -0.066 54.370 54.840 -0.672 0.000 0.807 154 L CB 0.402 41.751 42.059 -1.184 0.000 1.192 154 L HN 0.473 nan 8.230 nan 0.000 0.425 155 Y N 4.184 124.440 120.300 -0.074 0.000 2.326 155 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 155 Y C -0.172 175.617 175.900 -0.186 0.000 1.023 155 Y CA -0.624 57.454 58.100 -0.036 0.000 1.143 155 Y CB 1.706 40.380 38.460 0.357 0.000 1.183 155 Y HN 0.294 nan 8.280 nan 0.000 0.485 156 V N 3.923 123.631 119.914 -0.343 0.000 2.350 156 V HA 0.637 4.757 4.120 0.000 0.000 0.285 156 V C 0.279 175.954 176.094 -0.699 0.000 1.014 156 V CA -0.671 61.384 62.300 -0.409 0.000 0.831 156 V CB 1.063 32.754 31.823 -0.220 0.000 1.000 156 V HN 0.935 nan 8.190 nan 0.000 0.433 157 G N 2.512 110.445 108.800 -1.445 0.000 2.597 157 G HA2 0.802 4.762 3.960 0.000 0.000 0.317 157 G HA3 0.802 4.762 3.960 0.000 0.000 0.317 157 G C -0.032 174.454 174.900 -0.691 0.000 1.230 157 G CA -0.088 44.099 45.100 -1.521 0.000 0.996 157 G HN 0.945 nan 8.290 nan 0.000 0.490 158 G N -1.640 107.059 108.800 -0.168 0.000 3.217 158 G HA2 0.423 4.383 3.960 0.000 0.000 0.213 158 G HA3 0.423 4.383 3.960 0.000 0.000 0.213 158 G C 0.898 175.850 174.900 0.085 0.000 1.294 158 G CA -0.740 44.231 45.100 -0.215 0.000 0.987 158 G HN 0.497 nan 8.290 nan 0.000 0.584 159 L N 0.484 121.715 121.223 0.013 0.000 2.191 159 L HA 0.119 4.459 4.340 0.000 0.000 0.212 159 L C 2.194 179.086 176.870 0.036 0.000 1.103 159 L CA 1.203 56.099 54.840 0.094 0.000 0.769 159 L CB -0.417 41.675 42.059 0.055 0.000 0.908 159 L HN 0.945 nan 8.230 nan 0.000 0.438 160 G N 0.846 109.502 108.800 -0.240 0.000 2.147 160 G HA2 -0.293 3.668 3.960 0.000 0.000 0.244 160 G HA3 -0.293 3.668 3.960 0.000 0.000 0.244 160 G C 0.144 174.752 174.900 -0.487 0.000 1.005 160 G CA 0.676 45.148 45.100 -1.047 0.000 0.713 160 G HN 0.536 nan 8.290 nan 0.000 0.515 161 K N -0.811 119.489 120.400 -0.166 0.000 2.466 161 K HA 0.722 5.043 4.320 0.000 0.000 0.260 161 K C -0.312 176.287 176.600 -0.001 0.000 1.011 161 K CA -1.130 55.132 56.287 -0.043 0.000 0.871 161 K CB 1.742 34.230 32.500 -0.020 0.000 1.404 161 K HN 0.060 nan 8.250 nan 0.000 0.450 162 E N 0.969 121.181 120.200 0.020 0.000 2.413 162 E HA -0.073 4.277 4.350 0.000 0.000 0.263 162 E C -1.009 175.615 176.600 0.039 0.000 1.015 162 E CA -0.210 56.225 56.400 0.058 0.000 0.916 162 E CB 0.554 30.278 29.700 0.040 0.000 0.947 162 E HN 0.373 nan 8.360 nan 0.000 0.440 163 W N 4.446 125.688 121.300 -0.096 0.000 2.311 163 W HA 0.115 4.776 4.660 0.000 0.000 0.310 163 W C -0.580 175.866 176.519 -0.121 0.000 1.274 163 W CA -0.342 56.917 57.345 -0.144 0.000 1.215 163 W CB 0.932 30.332 29.460 -0.101 0.000 1.227 163 W HN 0.551 nan 8.180 nan 0.000 0.523 164 T N 1.375 115.559 114.554 -0.618 0.000 2.940 164 T HA 0.423 4.773 4.350 0.000 0.000 0.288 164 T C 0.642 175.034 174.700 -0.512 0.000 1.045 164 T CA -0.597 61.263 62.100 -0.400 0.000 1.018 164 T CB 1.402 70.104 68.868 -0.277 0.000 1.151 164 T HN 0.474 nan 8.240 nan 0.000 0.529 165 T N -1.005 113.418 114.554 -0.218 0.000 2.734 165 T HA 0.132 4.482 4.350 0.000 0.000 0.314 165 T C 1.825 176.440 174.700 -0.142 0.000 1.057 165 T CA 0.301 62.313 62.100 -0.147 0.000 1.047 165 T CB -0.334 68.503 68.868 -0.052 0.000 0.991 165 T HN 1.000 nan 8.240 nan 0.000 0.540 166 T N -2.219 112.289 114.554 -0.078 0.000 2.969 166 T HA -0.130 4.220 4.350 0.000 0.000 0.271 166 T C 1.634 176.314 174.700 -0.034 0.000 1.127 166 T CA 1.458 63.542 62.100 -0.026 0.000 1.102 166 T CB -1.168 67.686 68.868 -0.023 0.000 0.855 166 T HN 0.942 nan 8.240 nan 0.000 0.536 167 T N -3.360 111.174 114.554 -0.034 0.000 3.010 167 T HA 0.553 4.903 4.350 0.000 0.000 0.257 167 T C 1.624 176.311 174.700 -0.022 0.000 1.020 167 T CA 0.344 62.420 62.100 -0.040 0.000 0.938 167 T CB 0.220 69.069 68.868 -0.031 0.000 1.049 167 T HN 0.903 nan 8.240 nan 0.000 0.522 168 G N 1.440 110.241 108.800 0.001 0.000 2.138 168 G HA2 -0.124 3.837 3.960 0.000 0.000 0.193 168 G HA3 -0.124 3.837 3.960 0.000 0.000 0.193 168 G C -0.656 174.232 174.900 -0.019 0.000 0.998 168 G CA -0.273 44.833 45.100 0.011 0.000 0.668 168 G HN 0.553 nan 8.290 nan 0.000 0.516 169 D N 0.755 121.136 120.400 -0.032 0.000 2.225 169 D HA 0.433 5.073 4.640 0.000 0.000 0.248 169 D C 0.759 177.043 176.300 -0.026 0.000 1.096 169 D CA -0.272 53.716 54.000 -0.019 0.000 0.863 169 D CB 2.268 43.062 40.800 -0.010 0.000 1.156 169 D HN 0.066 nan 8.370 nan 0.000 0.450 170 V N 2.842 122.753 119.914 -0.005 0.000 2.585 170 V HA -0.028 4.092 4.120 0.000 0.000 0.296 170 V C 1.344 177.461 176.094 0.038 0.000 1.035 170 V CA 0.075 62.381 62.300 0.010 0.000 1.084 170 V CB 1.401 33.239 31.823 0.026 0.000 0.953 170 V HN 0.423 nan 8.190 nan 0.000 0.483 171 V N 3.914 123.875 119.914 0.077 0.000 2.911 171 V HA 0.238 4.358 4.120 0.000 0.000 0.237 171 V C 0.339 176.507 176.094 0.125 0.000 1.156 171 V CA 1.064 63.438 62.300 0.123 0.000 1.180 171 V CB 0.351 32.314 31.823 0.233 0.000 0.932 171 V HN 1.088 nan 8.190 nan 0.000 0.483 172 N N -1.159 117.636 118.700 0.158 0.000 3.179 172 N HA 0.203 4.944 4.740 0.000 0.000 0.250 172 N C -0.710 174.899 175.510 0.164 0.000 1.507 172 N CA -0.659 52.470 53.050 0.132 0.000 0.883 172 N CB 0.967 39.504 38.487 0.083 0.000 1.435 172 N HN -0.005 nan 8.380 nan 0.000 0.532 173 E N -1.012 119.297 120.200 0.182 0.000 2.499 173 E HA 0.223 4.573 4.350 0.000 0.000 0.199 173 E C 0.056 176.856 176.600 0.334 0.000 1.016 173 E CA -0.307 56.233 56.400 0.235 0.000 0.933 173 E CB -0.080 29.770 29.700 0.250 0.000 1.050 173 E HN 0.379 nan 8.360 nan 0.000 0.462 174 N N 1.260 120.096 118.700 0.227 0.000 2.149 174 N HA -0.109 4.631 4.740 0.000 0.000 0.188 174 N C -1.186 174.515 175.510 0.318 0.000 1.019 174 N CA 0.998 54.172 53.050 0.207 0.000 0.857 174 N CB -1.192 37.284 38.487 -0.017 0.000 0.997 174 N HN 0.252 nan 8.380 nan 0.000 0.426 175 P HA 0.008 nan 4.420 nan 0.000 0.242 175 P C 0.287 177.706 177.300 0.197 0.000 1.197 175 P CA 0.884 64.082 63.100 0.164 0.000 0.765 175 P CB 0.014 31.759 31.700 0.074 0.000 0.936 176 E N -2.466 117.896 120.200 0.271 0.000 2.474 176 E HA 0.014 4.364 4.350 0.000 0.000 0.195 176 E C -0.189 176.607 176.600 0.327 0.000 1.039 176 E CA -0.227 56.345 56.400 0.287 0.000 0.881 176 E CB 0.049 29.891 29.700 0.237 0.000 0.970 176 E HN 0.282 nan 8.360 nan 0.000 0.486 177 W N 0.756 122.169 121.300 0.188 0.000 2.303 177 W HA 0.352 5.012 4.660 0.000 0.000 0.334 177 W C -0.088 176.319 176.519 -0.188 0.000 1.197 177 W CA -0.398 56.956 57.345 0.015 0.000 1.262 177 W CB 0.844 30.262 29.460 -0.070 0.000 1.153 177 W HN -0.329 nan 8.180 nan 0.000 0.596 178 V N 2.685 122.451 119.914 -0.247 0.000 2.656 178 V HA 0.376 4.496 4.120 0.000 0.000 0.307 178 V C -0.548 175.235 176.094 -0.518 0.000 1.051 178 V CA -1.496 60.443 62.300 -0.602 0.000 0.893 178 V CB 1.845 32.937 31.823 -1.218 0.000 0.999 178 V HN 0.284 nan 8.190 nan 0.000 0.426 179 K N 2.553 122.575 120.400 -0.631 0.000 2.156 179 K HA 0.700 5.020 4.320 0.000 0.000 0.271 179 K C -0.983 175.274 176.600 -0.572 0.000 0.995 179 K CA -0.339 55.591 56.287 -0.595 0.000 0.890 179 K CB 1.845 33.962 32.500 -0.638 0.000 1.073 179 K HN 0.436 nan 8.250 nan 0.000 0.454 180 V N 3.569 123.142 119.914 -0.569 0.000 2.378 180 V HA 0.371 4.491 4.120 0.000 0.000 0.288 180 V C -0.798 175.010 176.094 -0.476 0.000 1.016 180 V CA -0.966 60.940 62.300 -0.656 0.000 0.840 180 V CB 1.543 32.971 31.823 -0.658 0.000 0.994 180 V HN 0.428 nan 8.190 nan 0.000 0.431 181 V N 4.055 123.715 119.914 -0.423 0.000 2.384 181 V HA 0.691 4.812 4.120 0.000 0.000 0.287 181 V C 0.897 176.944 176.094 -0.077 0.000 1.020 181 V CA -0.360 61.768 62.300 -0.287 0.000 0.850 181 V CB 1.499 33.143 31.823 -0.297 0.000 0.987 181 V HN 0.905 nan 8.190 nan 0.000 0.436 182 G N 2.406 111.192 108.800 -0.024 0.000 2.599 182 G HA2 0.234 4.194 3.960 0.000 0.000 0.264 182 G HA3 0.234 4.194 3.960 0.000 0.000 0.264 182 G C 0.395 175.547 174.900 0.421 0.000 1.200 182 G CA -0.048 45.127 45.100 0.124 0.000 0.896 182 G HN 0.943 nan 8.290 nan 0.000 0.536 183 Y N -1.650 118.941 120.300 0.484 0.000 2.509 183 Y HA 0.234 4.785 4.550 0.000 0.000 0.293 183 Y C 1.994 178.164 175.900 0.449 0.000 1.133 183 Y CA 0.761 59.119 58.100 0.431 0.000 1.283 183 Y CB 0.114 38.672 38.460 0.163 0.000 1.001 183 Y HN 0.202 nan 8.280 nan 0.000 0.555 184 K N 0.429 120.904 120.400 0.124 0.000 2.374 184 K HA 0.299 4.619 4.320 0.000 0.000 0.196 184 K C 1.169 177.886 176.600 0.194 0.000 1.023 184 K CA 0.645 57.059 56.287 0.211 0.000 1.103 184 K CB 0.509 33.007 32.500 -0.004 0.000 0.848 184 K HN 0.632 nan 8.250 nan 0.000 0.528 185 G N 0.990 109.847 108.800 0.095 0.000 2.192 185 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 185 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 185 G C 0.049 174.743 174.900 -0.344 0.000 0.999 185 G CA -0.194 44.674 45.100 -0.386 0.000 0.659 185 G HN 0.188 nan 8.290 nan 0.000 0.503 186 S N -0.340 115.238 115.700 -0.204 0.000 2.572 186 S HA 0.498 4.968 4.470 0.000 0.000 0.279 186 S C 0.401 174.848 174.600 -0.256 0.000 1.341 186 S CA 0.099 58.177 58.200 -0.205 0.000 1.043 186 S CB 1.981 65.088 63.200 -0.155 0.000 0.887 186 S HN 0.760 nan 8.310 nan 0.000 0.516 187 V N 3.646 123.396 119.914 -0.274 0.000 2.487 187 V HA 0.412 4.533 4.120 0.000 0.000 0.298 187 V C -0.347 175.523 176.094 -0.373 0.000 1.028 187 V CA -0.789 61.289 62.300 -0.371 0.000 0.860 187 V CB 1.943 33.513 31.823 -0.422 0.000 0.991 187 V HN 0.793 nan 8.190 nan 0.000 0.427 188 D N 1.960 122.107 120.400 -0.421 0.000 2.252 188 D HA 0.461 5.101 4.640 0.000 0.000 0.245 188 D C -0.875 175.114 176.300 -0.519 0.000 1.009 188 D CA -0.459 53.334 54.000 -0.345 0.000 0.870 188 D CB 1.816 42.503 40.800 -0.188 0.000 1.251 188 D HN 0.550 nan 8.370 nan 0.000 0.460 189 H N 1.223 120.250 119.070 -0.073 0.000 2.511 189 H HA 0.313 4.869 4.556 0.000 0.000 0.328 189 H C -0.307 175.162 175.328 0.235 0.000 1.044 189 H CA -0.227 55.829 56.048 0.013 0.000 1.212 189 H CB 1.671 31.399 29.762 -0.057 0.000 1.428 189 H HN 0.287 nan 8.280 nan 0.000 0.483 190 E N 2.076 122.423 120.200 0.246 0.000 2.183 190 E HA 0.097 4.447 4.350 0.000 0.000 0.271 190 E C -0.202 176.299 176.600 -0.165 0.000 0.919 190 E CA -0.982 55.496 56.400 0.130 0.000 0.781 190 E CB 2.107 31.918 29.700 0.186 0.000 1.140 190 E HN 0.392 nan 8.360 nan 0.000 0.402 191 N N 2.612 120.943 118.700 -0.615 0.000 2.406 191 N HA 0.034 4.774 4.740 0.000 0.000 0.251 191 N C -0.775 174.516 175.510 -0.364 0.000 1.069 191 N CA -0.185 52.134 53.050 -1.218 0.000 0.947 191 N CB 0.315 38.052 38.487 -1.250 0.000 1.111 191 N HN 0.534 nan 8.380 nan 0.000 0.497 192 W N 3.566 124.524 121.300 -0.571 0.000 3.223 192 W HA 0.254 4.914 4.660 0.000 0.000 0.389 192 W C 1.536 177.874 176.519 -0.301 0.000 1.118 192 W CA -0.478 56.589 57.345 -0.465 0.000 1.902 192 W CB -0.530 28.591 29.460 -0.565 0.000 1.094 192 W HN 0.365 nan 8.180 nan 0.000 0.666 193 V N -0.026 119.846 119.914 -0.070 0.000 2.287 193 V HA -0.341 3.779 4.120 0.000 0.000 0.248 193 V C 2.455 178.521 176.094 -0.047 0.000 1.053 193 V CA 2.554 64.863 62.300 0.015 0.000 1.027 193 V CB -0.964 30.839 31.823 -0.033 0.000 0.646 193 V HN 0.265 nan 8.190 nan 0.000 0.447 194 S N -0.005 115.599 115.700 -0.160 0.000 2.368 194 S HA -0.205 4.266 4.470 0.000 0.000 0.225 194 S C 1.892 176.327 174.600 -0.275 0.000 1.030 194 S CA 1.787 59.881 58.200 -0.177 0.000 0.999 194 S CB -0.443 62.644 63.200 -0.189 0.000 0.844 194 S HN 0.663 nan 8.310 nan 0.000 0.459 195 N N 0.408 118.779 118.700 -0.547 0.000 2.084 195 N HA -0.061 4.679 4.740 0.000 0.000 0.190 195 N C 1.447 176.611 175.510 -0.576 0.000 1.030 195 N CA 1.626 54.111 53.050 -0.942 0.000 0.849 195 N CB -0.798 36.495 38.487 -1.990 0.000 1.012 195 N HN 0.500 nan 8.380 nan 0.000 0.423 196 Y N 1.429 121.563 120.300 -0.277 0.000 2.242 196 Y HA -0.021 4.530 4.550 0.000 0.000 0.291 196 Y C 2.055 177.929 175.900 -0.044 0.000 1.137 196 Y CA 0.744 58.770 58.100 -0.124 0.000 1.181 196 Y CB -0.522 37.940 38.460 0.003 0.000 0.989 196 Y HN 0.093 nan 8.280 nan 0.000 0.527 197 N N -0.116 118.641 118.700 0.096 0.000 2.166 197 N HA -0.155 4.585 4.740 0.000 0.000 0.186 197 N C 1.989 177.521 175.510 0.036 0.000 1.019 197 N CA 1.338 54.426 53.050 0.064 0.000 0.856 197 N CB -0.583 37.922 38.487 0.030 0.000 0.993 197 N HN 0.381 nan 8.380 nan 0.000 0.426 198 A N 0.898 123.713 122.820 -0.009 0.000 1.898 198 A HA -0.001 4.319 4.320 0.000 0.000 0.216 198 A C 2.365 179.971 177.584 0.037 0.000 1.181 198 A CA 0.748 52.789 52.037 0.007 0.000 0.620 198 A CB -0.651 18.348 19.000 -0.002 0.000 0.819 198 A HN 0.199 nan 8.150 nan 0.000 0.442 199 L N -0.981 120.264 121.223 0.036 0.000 2.046 199 L HA -0.182 4.158 4.340 0.000 0.000 0.208 199 L C 2.806 179.730 176.870 0.091 0.000 1.077 199 L CA 1.798 56.673 54.840 0.058 0.000 0.747 199 L CB -0.444 41.620 42.059 0.009 0.000 0.896 199 L HN 0.453 nan 8.230 nan 0.000 0.432 200 R N 0.237 120.804 120.500 0.112 0.000 2.075 200 R HA -0.155 4.185 4.340 0.000 0.000 0.232 200 R C 2.337 178.673 176.300 0.061 0.000 1.126 200 R CA 1.393 57.551 56.100 0.097 0.000 0.963 200 R CB -0.221 30.147 30.300 0.113 0.000 0.858 200 R HN 0.331 nan 8.270 nan 0.000 0.435 201 A N 0.816 123.668 122.820 0.053 0.000 1.902 201 A HA -0.085 4.236 4.320 0.000 0.000 0.217 201 A C 2.341 179.945 177.584 0.033 0.000 1.181 201 A CA 1.636 53.696 52.037 0.037 0.000 0.623 201 A CB -0.727 18.291 19.000 0.030 0.000 0.818 201 A HN 0.531 nan 8.150 nan 0.000 0.443 202 A N -0.281 122.560 122.820 0.035 0.000 1.972 202 A HA 0.203 4.524 4.320 0.000 0.000 0.219 202 A C 2.284 179.884 177.584 0.027 0.000 1.169 202 A CA 1.760 53.814 52.037 0.029 0.000 0.635 202 A CB -0.764 18.253 19.000 0.029 0.000 0.810 202 A HN 1.094 nan 8.150 nan 0.000 0.446 203 A N -1.580 121.259 122.820 0.031 0.000 2.235 203 A HA 0.387 4.707 4.320 0.000 0.000 0.208 203 A C 1.751 179.352 177.584 0.028 0.000 1.172 203 A CA 1.204 53.255 52.037 0.023 0.000 0.786 203 A CB -1.031 17.983 19.000 0.024 0.000 0.804 203 A HN 1.912 nan 8.150 nan 0.000 0.479 204 G N -1.027 107.791 108.800 0.029 0.000 2.160 204 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 204 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 204 G C -0.075 174.837 174.900 0.020 0.000 1.022 204 G CA 0.346 45.462 45.100 0.027 0.000 0.741 204 G HN 0.496 nan 8.290 nan 0.000 0.508 205 I N 0.458 121.040 120.570 0.019 0.000 2.406 205 I HA 0.396 4.566 4.170 0.000 0.000 0.290 205 I C 0.014 176.147 176.117 0.027 0.000 0.999 205 I CA -0.866 60.442 61.300 0.013 0.000 1.124 205 I CB 1.631 39.630 38.000 -0.002 0.000 1.289 205 I HN -0.029 nan 8.210 nan 0.000 0.441 206 Q N 6.330 126.146 119.800 0.027 0.000 2.257 206 Q HA 0.491 4.831 4.340 0.000 0.000 0.262 206 Q C -2.410 173.618 176.000 0.048 0.000 0.997 206 Q CA -2.012 53.812 55.803 0.036 0.000 0.873 206 Q CB 1.697 30.452 28.738 0.028 0.000 1.312 206 Q HN 0.255 nan 8.270 nan 0.000 0.450 207 P HA -0.004 nan 4.420 nan 0.000 0.265 207 P C -1.794 175.541 177.300 0.059 0.000 1.187 207 P CA -0.493 62.648 63.100 0.069 0.000 0.766 207 P CB 0.080 31.815 31.700 0.059 0.000 0.820 208 P HA 0.109 nan 4.420 nan 0.000 0.257 208 P C 0.660 178.066 177.300 0.176 0.000 1.325 208 P CA 0.127 63.288 63.100 0.103 0.000 0.850 208 P CB 0.208 31.959 31.700 0.085 0.000 1.324 209 G N 0.718 109.599 108.800 0.135 0.000 2.684 209 G HA2 0.363 4.323 3.960 0.000 0.000 0.255 209 G HA3 0.363 4.323 3.960 0.000 0.000 0.255 209 G C -0.822 174.203 174.900 0.208 0.000 1.219 209 G CA -0.167 45.004 45.100 0.119 0.000 0.901 209 G HN 0.340 nan 8.290 nan 0.000 0.548 210 Y N -2.914 117.410 120.300 0.041 0.000 2.677 210 Y HA 0.660 5.211 4.550 0.000 0.000 0.334 210 Y C -1.236 174.676 175.900 0.019 0.000 1.196 210 Y CA -1.605 56.517 58.100 0.036 0.000 1.059 210 Y CB 1.044 39.530 38.460 0.042 0.000 1.315 210 Y HN 0.462 nan 8.280 nan 0.000 0.455 211 L N 2.997 124.295 121.223 0.124 0.000 2.334 211 L HA 0.618 4.958 4.340 0.000 0.000 0.273 211 L C -0.724 176.202 176.870 0.094 0.000 1.013 211 L CA -1.014 53.816 54.840 -0.016 0.000 0.816 211 L CB 2.030 43.990 42.059 -0.165 0.000 1.278 211 L HN 0.627 nan 8.230 nan 0.000 0.431 212 I N 2.110 122.714 120.570 0.057 0.000 2.362 212 I HA 0.283 4.453 4.170 0.000 0.000 0.289 212 I C -0.476 175.620 176.117 -0.035 0.000 0.994 212 I CA -0.558 60.788 61.300 0.078 0.000 1.158 212 I CB 1.069 39.187 38.000 0.195 0.000 1.315 212 I HN 0.467 nan 8.210 nan 0.000 0.451 213 H N 6.354 125.560 119.070 0.226 0.000 2.488 213 H HA 0.337 4.894 4.556 0.000 0.000 0.322 213 H C -0.356 175.212 175.328 0.401 0.000 1.078 213 H CA -0.232 56.007 56.048 0.319 0.000 1.260 213 H CB 1.788 31.776 29.762 0.377 0.000 1.425 213 H HN 0.622 nan 8.280 nan 0.000 0.471 214 E N 1.498 121.997 120.200 0.498 0.000 2.810 214 E HA 0.133 4.483 4.350 0.000 0.000 0.214 214 E C -0.526 176.377 176.600 0.506 0.000 0.980 214 E CA -0.266 56.432 56.400 0.495 0.000 1.159 214 E CB 0.852 30.762 29.700 0.350 0.000 1.047 214 E HN 0.559 nan 8.360 nan 0.000 0.484 215 S N -0.166 115.804 115.700 0.450 0.000 2.535 215 S HA 0.822 5.292 4.470 0.000 0.000 0.272 215 S C -1.011 173.663 174.600 0.122 0.000 1.149 215 S CA -0.720 57.696 58.200 0.360 0.000 0.888 215 S CB 2.247 65.761 63.200 0.524 0.000 1.110 215 S HN 0.112 nan 8.310 nan 0.000 0.463 216 A N 0.762 123.487 122.820 -0.160 0.000 2.604 216 A HA 0.836 5.156 4.320 0.000 0.000 0.295 216 A C -1.070 176.253 177.584 -0.434 0.000 1.067 216 A CA -0.748 51.040 52.037 -0.414 0.000 0.683 216 A CB 1.115 19.463 19.000 -1.086 0.000 1.281 216 A HN 1.342 nan 8.150 nan 0.000 0.407 217 C N 1.111 120.220 119.300 -0.319 0.000 2.698 217 C HA 0.740 5.201 4.460 0.000 0.000 0.309 217 C C -0.685 174.353 174.990 0.081 0.000 1.186 217 C CA -0.672 58.240 59.018 -0.177 0.000 1.474 217 C CB 1.368 28.859 27.740 -0.415 0.000 2.020 217 C HN 0.835 nan 8.230 nan 0.000 0.474 218 W N 2.347 123.476 121.300 -0.284 0.000 2.417 218 W HA 0.562 5.222 4.660 0.000 0.000 0.317 218 W C -0.388 176.005 176.519 -0.210 0.000 1.121 218 W CA 0.065 57.060 57.345 -0.584 0.000 1.208 218 W CB 1.633 30.410 29.460 -1.139 0.000 1.253 218 W HN 0.627 nan 8.180 nan 0.000 0.533 219 S N 4.640 119.640 115.700 -1.167 0.000 2.448 219 S HA 0.106 4.576 4.470 0.000 0.000 0.320 219 S C 0.651 174.407 174.600 -1.407 0.000 1.071 219 S CA -0.460 57.118 58.200 -1.037 0.000 1.113 219 S CB 0.788 63.566 63.200 -0.703 0.000 0.972 219 S HN 0.517 nan 8.310 nan 0.000 0.465 220 D N 3.647 123.593 120.400 -0.757 0.000 2.117 220 D HA -0.077 4.564 4.640 0.000 0.000 0.198 220 D C 1.687 177.803 176.300 -0.307 0.000 0.982 220 D CA 1.391 55.211 54.000 -0.300 0.000 0.828 220 D CB -0.230 40.552 40.800 -0.030 0.000 0.967 220 D HN 0.609 nan 8.370 nan 0.000 0.464 221 T N 0.991 115.339 114.554 -0.342 0.000 2.720 221 T HA -0.099 4.251 4.350 0.000 0.000 0.268 221 T C 1.988 176.525 174.700 -0.272 0.000 1.037 221 T CA 0.840 62.775 62.100 -0.274 0.000 1.144 221 T CB -0.069 68.615 68.868 -0.308 0.000 0.864 221 T HN 0.154 nan 8.240 nan 0.000 0.444 222 L N -0.079 120.924 121.223 -0.368 0.000 2.616 222 L HA 0.268 4.608 4.340 0.000 0.000 0.229 222 L C 0.485 177.167 176.870 -0.314 0.000 1.110 222 L CA -0.030 54.645 54.840 -0.275 0.000 0.884 222 L CB -0.289 41.658 42.059 -0.186 0.000 1.115 222 L HN 0.177 nan 8.230 nan 0.000 0.481 223 Q N 1.406 120.907 119.800 -0.498 0.000 2.443 223 Q HA -0.190 4.150 4.340 0.000 0.000 0.337 223 Q C -0.381 175.286 176.000 -0.557 0.000 1.401 223 Q CA 0.747 56.232 55.803 -0.530 0.000 0.943 223 Q CB -0.994 27.706 28.738 -0.064 0.000 1.177 223 Q HN 0.513 nan 8.270 nan 0.000 0.394 224 R N -0.744 119.205 120.500 -0.919 0.000 2.668 224 R HA 0.427 4.767 4.340 0.000 0.000 0.272 224 R C -1.245 174.726 176.300 -0.548 0.000 1.019 224 R CA -0.787 54.985 56.100 -0.546 0.000 0.894 224 R CB 1.096 31.089 30.300 -0.511 0.000 1.228 224 R HN 0.110 nan 8.270 nan 0.000 0.460 225 W N 1.757 122.898 121.300 -0.265 0.000 2.316 225 W HA 0.393 5.054 4.660 0.000 0.000 0.321 225 W C -0.366 175.858 176.519 -0.492 0.000 1.203 225 W CA 0.055 57.291 57.345 -0.181 0.000 1.214 225 W CB 0.669 30.047 29.460 -0.135 0.000 1.169 225 W HN 0.322 nan 8.180 nan 0.000 0.561 226 F N 2.523 122.440 119.950 -0.055 0.000 2.532 226 F HA 0.586 5.113 4.527 0.000 0.000 0.321 226 F C -0.655 174.992 175.800 -0.255 0.000 1.089 226 F CA -0.989 57.012 58.000 0.002 0.000 0.926 226 F CB 1.198 40.339 39.000 0.236 0.000 1.168 226 F HN -0.018 nan 8.300 nan 0.000 0.459 227 F N 2.735 122.911 119.950 0.377 0.000 2.565 227 F HA 0.589 5.116 4.527 0.000 0.000 0.313 227 F C -0.713 175.131 175.800 0.073 0.000 1.091 227 F CA -0.839 57.342 58.000 0.301 0.000 0.915 227 F CB 1.873 41.038 39.000 0.275 0.000 1.208 227 F HN 0.129 nan 8.300 nan 0.000 0.453 228 L N 4.847 126.178 121.223 0.181 0.000 2.445 228 L HA 0.379 4.719 4.340 0.000 0.000 0.252 228 L C -2.486 174.532 176.870 0.247 0.000 1.105 228 L CA -1.963 52.820 54.840 -0.096 0.000 0.943 228 L CB 1.001 42.573 42.059 -0.812 0.000 1.277 228 L HN 0.249 nan 8.230 nan 0.000 0.465 229 P HA -0.010 nan 4.420 nan 0.000 0.265 229 P C 0.426 177.882 177.300 0.259 0.000 1.193 229 P CA 0.043 63.247 63.100 0.173 0.000 0.765 229 P CB 0.921 32.587 31.700 -0.056 0.000 0.823 230 R N 2.909 123.555 120.500 0.242 0.000 2.092 230 R HA -0.047 4.294 4.340 0.000 0.000 0.231 230 R C 0.408 176.804 176.300 0.160 0.000 1.119 230 R CA 1.179 57.424 56.100 0.242 0.000 0.970 230 R CB 0.236 30.675 30.300 0.233 0.000 0.864 230 R HN 0.425 nan 8.270 nan 0.000 0.440 231 R N -0.851 119.722 120.500 0.121 0.000 2.771 231 R HA 0.567 4.908 4.340 0.000 0.000 0.274 231 R C -1.538 174.752 176.300 -0.016 0.000 0.987 231 R CA -0.625 55.523 56.100 0.079 0.000 0.908 231 R CB 2.166 32.568 30.300 0.171 0.000 1.213 231 R HN 0.154 nan 8.270 nan 0.000 0.468 232 A N 0.551 123.315 122.820 -0.094 0.000 2.427 232 A HA 0.619 4.939 4.320 0.000 0.000 0.298 232 A C -1.076 176.333 177.584 -0.291 0.000 1.036 232 A CA -0.579 51.343 52.037 -0.191 0.000 0.701 232 A CB 1.926 20.877 19.000 -0.082 0.000 1.250 232 A HN 0.536 nan 8.150 nan 0.000 0.412 233 S N 0.977 116.373 115.700 -0.507 0.000 2.575 233 S HA 0.349 4.819 4.470 0.000 0.000 0.278 233 S C 0.125 174.540 174.600 -0.309 0.000 1.139 233 S CA -0.453 57.467 58.200 -0.467 0.000 0.954 233 S CB 1.369 64.095 63.200 -0.790 0.000 1.054 233 S HN 0.607 nan 8.310 nan 0.000 0.483 234 Q N 2.007 121.719 119.800 -0.147 0.000 2.311 234 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 234 Q C 0.667 176.651 176.000 -0.027 0.000 0.954 234 Q CA 0.804 56.565 55.803 -0.069 0.000 0.885 234 Q CB 0.015 28.731 28.738 -0.038 0.000 0.963 234 Q HN 0.894 nan 8.270 nan 0.000 0.471 235 E N 0.321 120.508 120.200 -0.022 0.000 2.250 235 E HA 0.350 4.700 4.350 0.000 0.000 0.265 235 E C -0.434 176.259 176.600 0.155 0.000 1.033 235 E CA -0.891 55.535 56.400 0.043 0.000 0.888 235 E CB 1.278 30.992 29.700 0.023 0.000 1.151 235 E HN -0.158 nan 8.360 nan 0.000 0.412 236 R N 0.972 121.560 120.500 0.146 0.000 2.697 236 R HA -0.098 4.242 4.340 0.000 0.000 0.265 236 R C -0.732 175.705 176.300 0.228 0.000 1.009 236 R CA -0.046 56.164 56.100 0.184 0.000 1.099 236 R CB 0.193 30.541 30.300 0.080 0.000 0.965 236 R HN 0.646 nan 8.270 nan 0.000 0.428 237 Y N 3.250 123.567 120.300 0.030 0.000 2.632 237 Y HA 0.046 4.596 4.550 0.000 0.000 0.329 237 Y C -0.343 175.477 175.900 -0.133 0.000 1.174 237 Y CA 1.104 59.073 58.100 -0.219 0.000 1.469 237 Y CB 0.485 38.546 38.460 -0.665 0.000 1.242 237 Y HN 0.638 nan 8.280 nan 0.000 0.540 238 S N 3.047 118.178 115.700 -0.948 0.000 2.556 238 S HA 0.248 4.718 4.470 0.000 0.000 0.271 238 S C 0.478 174.502 174.600 -0.959 0.000 1.135 238 S CA -0.490 57.238 58.200 -0.787 0.000 0.858 238 S CB 1.617 64.631 63.200 -0.309 0.000 1.114 238 S HN 0.846 nan 8.310 nan 0.000 0.468 239 E N 1.761 121.644 120.200 -0.529 0.000 2.070 239 E HA -0.231 4.119 4.350 0.000 0.000 0.197 239 E C 1.855 178.345 176.600 -0.184 0.000 1.004 239 E CA 1.964 58.204 56.400 -0.267 0.000 0.805 239 E CB -0.147 29.506 29.700 -0.078 0.000 0.744 239 E HN 0.692 nan 8.360 nan 0.000 0.451 240 K N 0.195 120.502 120.400 -0.154 0.000 2.007 240 K HA -0.153 4.167 4.320 0.000 0.000 0.206 240 K C 1.639 178.189 176.600 -0.084 0.000 1.047 240 K CA 1.545 57.779 56.287 -0.088 0.000 0.937 240 K CB -0.463 31.994 32.500 -0.072 0.000 0.718 240 K HN 0.065 nan 8.250 nan 0.000 0.438 241 D N 1.794 122.123 120.400 -0.119 0.000 2.104 241 D HA -0.186 4.454 4.640 0.000 0.000 0.194 241 D C 1.684 177.951 176.300 -0.055 0.000 0.994 241 D CA 1.636 55.584 54.000 -0.086 0.000 0.830 241 D CB -0.645 40.094 40.800 -0.102 0.000 0.959 241 D HN 0.360 nan 8.370 nan 0.000 0.452 242 D N 0.529 120.873 120.400 -0.094 0.000 2.203 242 D HA -0.203 4.437 4.640 0.000 0.000 0.199 242 D C 1.790 178.127 176.300 0.062 0.000 0.997 242 D CA 1.154 55.174 54.000 0.034 0.000 0.863 242 D CB -0.048 40.775 40.800 0.038 0.000 0.928 242 D HN 0.293 nan 8.370 nan 0.000 0.458 243 E N -0.359 119.856 120.200 0.026 0.000 2.160 243 E HA -0.171 4.179 4.350 0.000 0.000 0.195 243 E C 1.175 177.799 176.600 0.040 0.000 0.991 243 E CA 0.737 57.161 56.400 0.041 0.000 0.810 243 E CB 0.097 29.811 29.700 0.024 0.000 0.742 243 E HN 0.223 nan 8.360 nan 0.000 0.466 244 R N -0.190 120.323 120.500 0.022 0.000 2.586 244 R HA 0.141 4.481 4.340 0.000 0.000 0.306 244 R C 0.202 176.505 176.300 0.006 0.000 1.079 244 R CA -0.146 55.962 56.100 0.012 0.000 1.083 244 R CB 0.530 30.829 30.300 -0.003 0.000 1.306 244 R HN -0.115 nan 8.270 nan 0.000 0.567 245 K N 0.448 120.862 120.400 0.024 0.000 2.498 245 K HA 0.146 4.466 4.320 0.000 0.000 0.207 245 K C 0.521 177.130 176.600 0.016 0.000 1.033 245 K CA -0.102 56.189 56.287 0.007 0.000 1.138 245 K CB 0.969 33.474 32.500 0.009 0.000 0.860 245 K HN 0.226 nan 8.250 nan 0.000 0.490 246 G N 1.072 109.886 108.800 0.023 0.000 2.464 246 G HA2 0.237 4.198 3.960 0.000 0.000 0.231 246 G HA3 0.237 4.198 3.960 0.000 0.000 0.231 246 G C -0.221 174.680 174.900 0.001 0.000 1.267 246 G CA 0.018 45.129 45.100 0.017 0.000 0.863 246 G HN 0.286 nan 8.290 nan 0.000 0.559 247 A N 1.546 124.379 122.820 0.021 0.000 2.387 247 A HA 0.738 5.059 4.320 0.000 0.000 0.303 247 A C 0.422 178.063 177.584 0.095 0.000 1.145 247 A CA -0.544 51.529 52.037 0.060 0.000 0.801 247 A CB 1.489 20.545 19.000 0.092 0.000 1.342 247 A HN 0.947 nan 8.150 nan 0.000 0.440 248 N N 0.283 119.076 118.700 0.156 0.000 2.377 248 N HA 0.184 4.924 4.740 0.000 0.000 0.259 248 N C -1.192 174.435 175.510 0.194 0.000 1.332 248 N CA -0.112 53.074 53.050 0.226 0.000 0.877 248 N CB -0.279 38.304 38.487 0.160 0.000 1.299 248 N HN 0.450 nan 8.380 nan 0.000 0.501 249 L N 0.820 122.120 121.223 0.129 0.000 2.326 249 L HA 0.413 4.754 4.340 0.000 0.000 0.278 249 L C -0.366 176.490 176.870 -0.024 0.000 1.092 249 L CA -0.962 53.855 54.840 -0.038 0.000 0.810 249 L CB 1.159 43.198 42.059 -0.034 0.000 1.153 249 L HN 0.099 nan 8.230 nan 0.000 0.439 250 L N 5.170 126.341 121.223 -0.085 0.000 2.325 250 L HA 0.559 4.899 4.340 0.000 0.000 0.281 250 L C -0.984 175.904 176.870 0.029 0.000 1.004 250 L CA -0.044 54.772 54.840 -0.040 0.000 0.823 250 L CB 1.264 43.297 42.059 -0.044 0.000 1.236 250 L HN 0.393 nan 8.230 nan 0.000 0.415 251 L N 4.115 125.414 121.223 0.127 0.000 2.322 251 L HA 0.625 4.966 4.340 0.000 0.000 0.281 251 L C -0.094 176.849 176.870 0.121 0.000 1.014 251 L CA -0.519 54.409 54.840 0.146 0.000 0.815 251 L CB 1.825 44.021 42.059 0.229 0.000 1.247 251 L HN 0.667 nan 8.230 nan 0.000 0.421 252 S N 2.272 117.930 115.700 -0.070 0.000 2.552 252 S HA 0.822 5.292 4.470 0.000 0.000 0.314 252 S C -0.646 173.787 174.600 -0.279 0.000 1.099 252 S CA -0.404 57.531 58.200 -0.441 0.000 1.070 252 S CB 1.360 64.262 63.200 -0.496 0.000 0.998 252 S HN 0.697 nan 8.310 nan 0.000 0.474 253 A N 3.618 126.268 122.820 -0.284 0.000 2.342 253 A HA 0.762 5.082 4.320 0.000 0.000 0.323 253 A C 0.354 177.747 177.584 -0.318 0.000 1.125 253 A CA -0.674 51.181 52.037 -0.304 0.000 0.785 253 A CB 1.101 19.769 19.000 -0.553 0.000 1.221 253 A HN 1.257 nan 8.150 nan 0.000 0.463 254 S N 2.285 117.838 115.700 -0.245 0.000 2.576 254 S HA 0.219 4.690 4.470 0.000 0.000 0.272 254 S C -1.850 172.676 174.600 -0.123 0.000 1.352 254 S CA -0.320 57.794 58.200 -0.142 0.000 1.021 254 S CB 0.103 63.252 63.200 -0.084 0.000 0.887 254 S HN 0.438 nan 8.310 nan 0.000 0.542 255 P HA -0.101 nan 4.420 nan 0.000 0.218 255 P C 0.700 178.076 177.300 0.126 0.000 1.148 255 P CA 1.467 64.683 63.100 0.192 0.000 0.822 255 P CB -0.160 31.655 31.700 0.192 0.000 0.784 256 D N -2.087 118.354 120.400 0.068 0.000 2.328 256 D HA -0.055 4.585 4.640 0.000 0.000 0.221 256 D C 0.345 176.755 176.300 0.182 0.000 1.072 256 D CA -0.520 53.545 54.000 0.108 0.000 0.850 256 D CB -1.190 39.639 40.800 0.048 0.000 0.922 256 D HN 0.134 nan 8.370 nan 0.000 0.516 257 F N -0.719 119.179 119.950 -0.086 0.000 3.048 257 F HA -0.208 4.319 4.527 0.000 0.000 0.287 257 F C 1.839 177.581 175.800 -0.096 0.000 0.796 257 F CA 0.440 58.362 58.000 -0.129 0.000 1.111 257 F CB -1.484 37.351 39.000 -0.276 0.000 1.320 257 F HN 0.281 nan 8.300 nan 0.000 0.430 258 G N -0.914 107.908 108.800 0.036 0.000 2.551 258 G HA2 0.036 3.996 3.960 0.000 0.000 0.216 258 G HA3 0.036 3.996 3.960 0.000 0.000 0.216 258 G C -0.085 174.813 174.900 -0.004 0.000 1.137 258 G CA 0.938 46.046 45.100 0.014 0.000 0.798 258 G HN 0.393 nan 8.290 nan 0.000 0.536 259 D N -0.166 120.218 120.400 -0.027 0.000 2.549 259 D HA 0.490 5.131 4.640 0.000 0.000 0.251 259 D C -0.739 175.525 176.300 -0.061 0.000 1.153 259 D CA -0.588 53.389 54.000 -0.037 0.000 0.861 259 D CB 1.005 41.780 40.800 -0.043 0.000 1.207 259 D HN -0.003 nan 8.370 nan 0.000 0.543 260 I N 2.598 123.145 120.570 -0.038 0.000 2.466 260 I HA 0.642 4.812 4.170 0.000 0.000 0.289 260 I C -0.355 175.744 176.117 -0.030 0.000 1.026 260 I CA -1.096 60.179 61.300 -0.041 0.000 1.078 260 I CB 2.060 40.060 38.000 -0.001 0.000 1.249 260 I HN 0.465 nan 8.210 nan 0.000 0.429 261 A N 6.251 129.045 122.820 -0.044 0.000 2.330 261 A HA 0.863 5.183 4.320 0.000 0.000 0.327 261 A C -0.805 176.771 177.584 -0.014 0.000 1.155 261 A CA -0.515 51.507 52.037 -0.026 0.000 0.803 261 A CB 1.418 20.400 19.000 -0.031 0.000 1.208 261 A HN 0.438 nan 8.150 nan 0.000 0.477 262 V N 2.080 121.988 119.914 -0.010 0.000 2.604 262 V HA 0.755 4.875 4.120 0.000 0.000 0.305 262 V C 0.184 176.244 176.094 -0.057 0.000 1.043 262 V CA -0.036 62.242 62.300 -0.038 0.000 0.888 262 V CB 1.530 33.327 31.823 -0.044 0.000 0.995 262 V HN 1.261 nan 8.190 nan 0.000 0.429 263 S N 2.805 118.436 115.700 -0.115 0.000 2.720 263 S HA 0.673 5.143 4.470 0.000 0.000 0.287 263 S C -1.284 173.146 174.600 -0.284 0.000 1.168 263 S CA -0.957 57.186 58.200 -0.095 0.000 0.832 263 S CB 2.155 65.366 63.200 0.019 0.000 1.166 263 S HN 0.699 nan 8.310 nan 0.000 0.493 264 H N 0.023 119.106 119.070 0.022 0.000 2.538 264 H HA 0.646 5.202 4.556 0.000 0.000 0.353 264 H C -0.913 174.409 175.328 -0.010 0.000 1.109 264 H CA -0.657 55.400 56.048 0.015 0.000 1.192 264 H CB 1.932 31.704 29.762 0.017 0.000 1.555 264 H HN 0.707 nan 8.280 nan 0.000 0.518 265 V N -0.005 119.941 119.914 0.054 0.000 2.376 265 V HA 0.732 4.852 4.120 0.000 0.000 0.287 265 V C 0.599 176.751 176.094 0.097 0.000 1.015 265 V CA 0.023 62.273 62.300 -0.084 0.000 0.834 265 V CB 0.777 32.259 31.823 -0.569 0.000 1.001 265 V HN 1.150 nan 8.190 nan 0.000 0.428 266 G N 3.485 112.430 108.800 0.241 0.000 2.750 266 G HA2 0.286 4.246 3.960 0.000 0.000 0.228 266 G HA3 0.286 4.246 3.960 0.000 0.000 0.228 266 G C 0.193 175.100 174.900 0.011 0.000 1.367 266 G CA 0.143 45.312 45.100 0.116 0.000 0.871 266 G HN 2.293 nan 8.290 nan 0.000 0.560 267 A N -1.191 121.578 122.820 -0.085 0.000 2.286 267 A HA 0.711 5.031 4.320 0.000 0.000 0.286 267 A C 0.657 178.198 177.584 -0.072 0.000 1.097 267 A CA 0.277 52.263 52.037 -0.085 0.000 0.821 267 A CB 1.090 20.012 19.000 -0.130 0.000 1.076 267 A HN 1.895 nan 8.150 nan 0.000 0.490 268 V N 1.742 121.620 119.914 -0.061 0.000 2.446 268 V HA 0.160 4.280 4.120 0.000 0.000 0.276 268 V C -0.116 175.905 176.094 -0.122 0.000 1.030 268 V CA 0.195 62.455 62.300 -0.067 0.000 1.033 268 V CB 0.653 32.452 31.823 -0.041 0.000 0.993 268 V HN 0.496 nan 8.190 nan 0.000 0.477 269 V N 8.514 128.330 119.914 -0.164 0.000 2.284 269 V HA 0.221 4.342 4.120 0.000 0.000 0.274 269 V C -1.450 174.540 176.094 -0.172 0.000 1.023 269 V CA -1.219 60.929 62.300 -0.254 0.000 0.808 269 V CB 1.204 32.752 31.823 -0.457 0.000 1.035 269 V HN 0.695 nan 8.190 nan 0.000 0.445 270 P HA -0.161 nan 4.420 nan 0.000 0.216 270 P C 1.575 178.872 177.300 -0.005 0.000 1.150 270 P CA 1.758 64.828 63.100 -0.051 0.000 0.843 270 P CB 0.136 31.808 31.700 -0.046 0.000 0.787 271 T N -6.140 108.424 114.554 0.018 0.000 3.107 271 T HA 0.034 4.385 4.350 0.000 0.000 0.249 271 T C 0.474 175.319 174.700 0.241 0.000 1.096 271 T CA 0.014 62.186 62.100 0.120 0.000 1.012 271 T CB -0.814 68.140 68.868 0.144 0.000 0.977 271 T HN 0.224 nan 8.240 nan 0.000 0.527 272 H N 0.248 119.280 119.070 -0.064 0.000 2.476 272 H HA 0.608 5.164 4.556 0.000 0.000 0.328 272 H C -0.063 175.203 175.328 -0.104 0.000 1.073 272 H CA -1.182 54.817 56.048 -0.083 0.000 1.229 272 H CB 1.727 31.367 29.762 -0.204 0.000 1.432 272 H HN 0.395 nan 8.280 nan 0.000 0.477 273 G N 2.498 111.332 108.800 0.057 0.000 2.617 273 G HA2 0.374 4.334 3.960 0.000 0.000 0.306 273 G HA3 0.374 4.334 3.960 0.000 0.000 0.306 273 G C -1.045 173.902 174.900 0.080 0.000 1.360 273 G CA -0.614 44.506 45.100 0.033 0.000 0.983 273 G HN 0.348 nan 8.290 nan 0.000 0.496 274 F N 1.454 121.517 119.950 0.187 0.000 2.607 274 F HA 0.215 4.742 4.527 0.000 0.000 0.374 274 F C 1.802 177.742 175.800 0.234 0.000 1.104 274 F CA 0.730 58.861 58.000 0.219 0.000 1.296 274 F CB 1.592 40.717 39.000 0.208 0.000 1.085 274 F HN 0.488 nan 8.300 nan 0.000 0.584 275 S N -0.379 115.597 115.700 0.460 0.000 2.604 275 S HA 0.357 4.828 4.470 0.000 0.000 0.235 275 S C 0.238 175.051 174.600 0.355 0.000 1.043 275 S CA 0.263 58.676 58.200 0.355 0.000 0.997 275 S CB 0.432 63.791 63.200 0.265 0.000 0.956 275 S HN 0.569 nan 8.310 nan 0.000 0.535 276 S N -0.082 115.856 115.700 0.397 0.000 2.614 276 S HA 0.615 5.085 4.470 0.000 0.000 0.280 276 S C -1.908 172.922 174.600 0.382 0.000 1.111 276 S CA -0.920 57.475 58.200 0.324 0.000 0.847 276 S CB 0.682 64.019 63.200 0.230 0.000 1.079 276 S HN 0.938 nan 8.310 nan 0.000 0.452 277 F N 1.090 121.061 119.950 0.036 0.000 2.713 277 F HA 0.895 5.422 4.527 0.000 0.000 0.311 277 F C -1.575 174.153 175.800 -0.121 0.000 1.141 277 F CA -0.924 57.026 58.000 -0.083 0.000 0.939 277 F CB 1.129 39.997 39.000 -0.220 0.000 1.325 277 F HN 0.420 nan 8.300 nan 0.000 0.453 278 K N 1.696 122.031 120.400 -0.107 0.000 2.502 278 K HA 0.428 4.748 4.320 0.000 0.000 0.257 278 K C -1.655 174.882 176.600 -0.105 0.000 0.938 278 K CA -0.620 55.587 56.287 -0.134 0.000 0.819 278 K CB 2.362 34.981 32.500 0.199 0.000 1.333 278 K HN 0.625 nan 8.250 nan 0.000 0.434 279 F N 1.613 121.556 119.950 -0.011 0.000 2.471 279 F HA 0.239 4.766 4.527 0.000 0.000 0.353 279 F C 1.351 177.072 175.800 -0.132 0.000 1.113 279 F CA -0.258 57.685 58.000 -0.095 0.000 1.262 279 F CB 0.247 39.130 39.000 -0.195 0.000 1.146 279 F HN 0.212 nan 8.300 nan 0.000 0.578 280 I N 4.982 125.550 120.570 -0.005 0.000 2.471 280 I HA 0.127 4.297 4.170 0.000 0.000 0.286 280 I C -2.062 173.781 176.117 -0.457 0.000 1.079 280 I CA -1.767 59.316 61.300 -0.362 0.000 1.398 280 I CB 0.514 38.426 38.000 -0.146 0.000 1.403 280 I HN 0.272 nan 8.210 nan 0.000 0.530 281 P HA 0.026 nan 4.420 nan 0.000 0.268 281 P C -0.370 176.795 177.300 -0.225 0.000 1.208 281 P CA 0.192 63.005 63.100 -0.480 0.000 0.777 281 P CB 0.198 31.492 31.700 -0.677 0.000 0.875 282 N N -1.552 117.086 118.700 -0.102 0.000 2.747 282 N HA -0.164 4.576 4.740 0.000 0.000 0.249 282 N C -0.028 175.453 175.510 -0.047 0.000 1.107 282 N CA 1.140 54.166 53.050 -0.039 0.000 0.707 282 N CB -2.043 36.466 38.487 0.037 0.000 1.054 282 N HN 0.597 nan 8.380 nan 0.000 0.555 283 T N -4.525 109.977 114.554 -0.088 0.000 3.145 283 T HA 0.186 4.536 4.350 0.000 0.000 0.281 283 T C 0.090 174.720 174.700 -0.117 0.000 1.003 283 T CA -0.043 62.010 62.100 -0.079 0.000 0.901 283 T CB 0.432 69.261 68.868 -0.064 0.000 1.112 283 T HN 0.115 nan 8.240 nan 0.000 0.535 284 D N 2.277 122.588 120.400 -0.148 0.000 2.837 284 D HA -0.136 4.504 4.640 0.000 0.000 0.230 284 D C -0.304 175.811 176.300 -0.308 0.000 1.152 284 D CA 1.371 55.255 54.000 -0.194 0.000 0.736 284 D CB -1.572 39.145 40.800 -0.139 0.000 1.084 284 D HN 0.581 nan 8.370 nan 0.000 0.429 285 D N -0.930 119.231 120.400 -0.398 0.000 2.751 285 D HA -0.211 4.429 4.640 0.000 0.000 0.233 285 D C 1.152 177.185 176.300 -0.446 0.000 1.149 285 D CA 0.774 54.327 54.000 -0.745 0.000 0.682 285 D CB -0.571 39.368 40.800 -1.434 0.000 1.068 285 D HN 0.467 nan 8.370 nan 0.000 0.429 286 Q N -0.871 118.825 119.800 -0.174 0.000 2.319 286 Q HA 0.302 4.642 4.340 0.000 0.000 0.209 286 Q C 0.939 176.937 176.000 -0.003 0.000 0.884 286 Q CA 0.396 56.154 55.803 -0.076 0.000 0.938 286 Q CB 1.333 30.034 28.738 -0.061 0.000 1.098 286 Q HN 0.498 nan 8.270 nan 0.000 0.517 287 I N 0.822 121.404 120.570 0.019 0.000 2.498 287 I HA 0.411 4.581 4.170 0.000 0.000 0.290 287 I C -0.567 175.521 176.117 -0.048 0.000 1.032 287 I CA -0.780 60.505 61.300 -0.025 0.000 1.073 287 I CB 2.167 40.149 38.000 -0.030 0.000 1.251 287 I HN -0.171 nan 8.210 nan 0.000 0.426 288 I N 5.848 126.240 120.570 -0.297 0.000 2.530 288 I HA 0.428 4.598 4.170 0.000 0.000 0.297 288 I C -0.594 175.210 176.117 -0.522 0.000 1.011 288 I CA -0.935 60.084 61.300 -0.469 0.000 1.107 288 I CB 2.424 39.949 38.000 -0.793 0.000 1.285 288 I HN 0.228 nan 8.210 nan 0.000 0.436 289 V N 5.987 125.761 119.914 -0.233 0.000 2.483 289 V HA 0.896 5.016 4.120 0.000 0.000 0.295 289 V C -0.409 175.645 176.094 -0.067 0.000 1.035 289 V CA -0.095 62.120 62.300 -0.141 0.000 0.896 289 V CB 1.465 33.299 31.823 0.018 0.000 0.986 289 V HN 0.848 nan 8.190 nan 0.000 0.447 290 A N 6.558 129.395 122.820 0.028 0.000 2.515 290 A HA 0.849 5.169 4.320 0.000 0.000 0.298 290 A C -1.496 176.307 177.584 0.366 0.000 1.059 290 A CA -0.708 51.475 52.037 0.244 0.000 0.698 290 A CB 1.642 20.835 19.000 0.322 0.000 1.289 290 A HN 0.832 nan 8.150 nan 0.000 0.404 291 L N 1.353 122.821 121.223 0.408 0.000 2.325 291 L HA 0.547 4.888 4.340 0.000 0.000 0.278 291 L C -0.113 177.016 176.870 0.432 0.000 1.023 291 L CA -0.581 54.484 54.840 0.376 0.000 0.811 291 L CB 1.967 44.202 42.059 0.293 0.000 1.249 291 L HN 0.700 nan 8.230 nan 0.000 0.431 292 K N 1.510 122.113 120.400 0.337 0.000 2.259 292 K HA 0.537 4.858 4.320 0.000 0.000 0.252 292 K C -0.951 175.780 176.600 0.218 0.000 0.936 292 K CA -0.588 55.832 56.287 0.220 0.000 0.810 292 K CB 2.369 34.902 32.500 0.055 0.000 1.143 292 K HN 0.451 nan 8.250 nan 0.000 0.427 293 S N 1.340 117.135 115.700 0.157 0.000 2.565 293 S HA 0.203 4.674 4.470 0.000 0.000 0.290 293 S C -0.823 173.819 174.600 0.070 0.000 1.150 293 S CA -0.698 57.569 58.200 0.112 0.000 1.058 293 S CB 1.335 64.597 63.200 0.104 0.000 1.032 293 S HN 0.596 nan 8.310 nan 0.000 0.510 294 E N 1.572 121.800 120.200 0.046 0.000 2.199 294 E HA 0.402 4.752 4.350 0.000 0.000 0.269 294 E C -1.401 175.233 176.600 0.057 0.000 0.899 294 E CA -0.537 55.887 56.400 0.041 0.000 0.772 294 E CB 1.003 30.716 29.700 0.022 0.000 1.155 294 E HN 0.549 nan 8.360 nan 0.000 0.408 295 E N 2.835 123.077 120.200 0.071 0.000 2.224 295 E HA 0.299 4.649 4.350 0.000 0.000 0.265 295 E C -1.586 175.053 176.600 0.065 0.000 0.878 295 E CA -0.705 55.729 56.400 0.058 0.000 0.759 295 E CB 1.703 31.435 29.700 0.054 0.000 1.164 295 E HN 0.273 nan 8.360 nan 0.000 0.414 296 D N 1.668 122.102 120.400 0.056 0.000 2.411 296 D HA 0.116 4.756 4.640 0.000 0.000 0.239 296 D C -0.925 175.398 176.300 0.038 0.000 1.307 296 D CA -0.423 53.609 54.000 0.054 0.000 0.930 296 D CB 0.363 41.206 40.800 0.073 0.000 1.395 296 D HN 0.386 nan 8.370 nan 0.000 0.536 297 S N 1.570 117.287 115.700 0.028 0.000 3.641 297 S HA -0.107 4.363 4.470 0.000 0.000 0.346 297 S C 1.279 175.891 174.600 0.020 0.000 1.074 297 S CA 1.407 59.618 58.200 0.020 0.000 1.026 297 S CB -1.456 61.755 63.200 0.018 0.000 0.908 297 S HN 1.199 nan 8.310 nan 0.000 0.479 298 G N 0.329 109.142 108.800 0.021 0.000 2.234 298 G HA2 -0.317 3.643 3.960 0.000 0.000 0.235 298 G HA3 -0.317 3.643 3.960 0.000 0.000 0.235 298 G C -0.034 174.877 174.900 0.018 0.000 0.997 298 G CA 0.291 45.401 45.100 0.017 0.000 0.623 298 G HN 0.837 nan 8.290 nan 0.000 0.514 299 R N 0.534 121.049 120.500 0.025 0.000 2.390 299 R HA 0.583 4.923 4.340 0.000 0.000 0.291 299 R C -0.779 175.538 176.300 0.027 0.000 1.070 299 R CA -0.067 56.050 56.100 0.027 0.000 1.014 299 R CB 0.937 31.260 30.300 0.039 0.000 1.007 299 R HN 0.135 nan 8.270 nan 0.000 0.466 300 V N 2.836 122.758 119.914 0.013 0.000 2.789 300 V HA 0.825 4.945 4.120 0.000 0.000 0.311 300 V C -0.702 175.378 176.094 -0.022 0.000 1.073 300 V CA -0.405 61.894 62.300 -0.001 0.000 0.921 300 V CB 1.754 33.564 31.823 -0.021 0.000 1.009 300 V HN 1.052 nan 8.190 nan 0.000 0.426 301 A N 2.955 125.752 122.820 -0.040 0.000 2.586 301 A HA 0.988 5.308 4.320 0.000 0.000 0.290 301 A C -0.739 176.734 177.584 -0.184 0.000 1.086 301 A CA -0.097 51.855 52.037 -0.143 0.000 0.665 301 A CB 2.055 20.938 19.000 -0.194 0.000 1.279 301 A HN 1.352 nan 8.150 nan 0.000 0.423 302 S N -0.779 114.710 115.700 -0.351 0.000 2.569 302 S HA 0.891 5.361 4.470 0.000 0.000 0.280 302 S C -1.403 172.894 174.600 -0.506 0.000 1.111 302 S CA -0.588 57.475 58.200 -0.229 0.000 0.887 302 S CB 1.197 64.401 63.200 0.008 0.000 1.095 302 S HN 0.849 nan 8.310 nan 0.000 0.476 303 Y N 0.187 120.519 120.300 0.052 0.000 2.524 303 Y HA 0.688 5.238 4.550 0.000 0.000 0.347 303 Y C -0.317 175.692 175.900 0.182 0.000 1.005 303 Y CA -0.994 57.170 58.100 0.106 0.000 1.025 303 Y CB 1.735 40.249 38.460 0.091 0.000 1.275 303 Y HN 0.861 nan 8.280 nan 0.000 0.460 304 I N 4.852 125.645 120.570 0.371 0.000 2.693 304 I HA 0.672 4.842 4.170 0.000 0.000 0.303 304 I C -1.008 175.327 176.117 0.364 0.000 1.025 304 I CA -0.971 60.539 61.300 0.349 0.000 1.086 304 I CB 1.445 39.657 38.000 0.352 0.000 1.268 304 I HN 0.820 nan 8.210 nan 0.000 0.440 305 M N 5.506 125.311 119.600 0.342 0.000 2.833 305 M HA 0.822 5.302 4.480 0.000 0.000 0.270 305 M C -2.147 174.267 176.300 0.189 0.000 1.209 305 M CA -0.750 54.772 55.300 0.369 0.000 0.826 305 M CB 1.989 34.944 32.600 0.590 0.000 1.657 305 M HN 0.534 nan 8.290 nan 0.000 0.492 306 A N 1.717 124.608 122.820 0.118 0.000 2.486 306 A HA 0.967 5.287 4.320 0.000 0.000 0.300 306 A C -1.653 175.804 177.584 -0.212 0.000 1.048 306 A CA -0.597 51.340 52.037 -0.166 0.000 0.696 306 A CB 1.421 20.388 19.000 -0.054 0.000 1.278 306 A HN 1.127 nan 8.150 nan 0.000 0.405 307 F N -0.889 118.896 119.950 -0.275 0.000 2.668 307 F HA 0.761 5.288 4.527 0.000 0.000 0.309 307 F C 0.263 175.954 175.800 -0.183 0.000 1.117 307 F CA -0.465 57.315 58.000 -0.367 0.000 0.951 307 F CB 0.823 39.316 39.000 -0.846 0.000 1.323 307 F HN 0.656 nan 8.300 nan 0.000 0.451 308 T N -0.766 113.861 114.554 0.122 0.000 2.766 308 T HA 0.324 4.674 4.350 0.000 0.000 0.295 308 T C 1.027 175.833 174.700 0.176 0.000 1.024 308 T CA -0.667 61.491 62.100 0.097 0.000 1.018 308 T CB 0.850 69.767 68.868 0.081 0.000 1.002 308 T HN 0.782 nan 8.240 nan 0.000 0.532 309 L N 0.757 122.049 121.223 0.115 0.000 2.079 309 L HA -0.087 4.253 4.340 0.000 0.000 0.210 309 L C 2.614 179.556 176.870 0.121 0.000 1.081 309 L CA 1.928 56.847 54.840 0.130 0.000 0.752 309 L CB -0.617 41.506 42.059 0.106 0.000 0.896 309 L HN 0.881 nan 8.230 nan 0.000 0.433 310 D N -0.318 120.142 120.400 0.100 0.000 2.336 310 D HA -0.047 4.593 4.640 0.000 0.000 0.229 310 D C 1.284 177.639 176.300 0.092 0.000 1.061 310 D CA 0.880 54.932 54.000 0.087 0.000 0.875 310 D CB 0.373 41.217 40.800 0.073 0.000 0.904 310 D HN 0.367 nan 8.370 nan 0.000 0.525 311 G N 1.405 110.264 108.800 0.098 0.000 2.141 311 G HA2 -0.302 3.658 3.960 0.000 0.000 0.231 311 G HA3 -0.302 3.658 3.960 0.000 0.000 0.231 311 G C 0.233 175.250 174.900 0.195 0.000 0.984 311 G CA 0.024 45.169 45.100 0.075 0.000 0.660 311 G HN 0.557 nan 8.290 nan 0.000 0.525 312 R N 0.111 120.724 120.500 0.187 0.000 2.248 312 R HA 0.549 4.889 4.340 0.000 0.000 0.328 312 R C -0.275 176.199 176.300 0.290 0.000 1.067 312 R CA -0.627 55.615 56.100 0.238 0.000 0.924 312 R CB -0.099 30.294 30.300 0.154 0.000 1.013 312 R HN 0.067 nan 8.270 nan 0.000 0.454 313 F N 5.304 125.350 119.950 0.159 0.000 2.467 313 F HA 0.097 4.624 4.527 0.000 0.000 0.362 313 F C 1.142 177.035 175.800 0.154 0.000 1.090 313 F CA -0.351 57.773 58.000 0.206 0.000 1.202 313 F CB 1.012 40.120 39.000 0.179 0.000 1.113 313 F HN 0.459 nan 8.300 nan 0.000 0.541 314 L N 3.867 125.238 121.223 0.247 0.000 2.556 314 L HA 0.235 4.575 4.340 0.000 0.000 0.226 314 L C -0.512 176.467 176.870 0.180 0.000 1.089 314 L CA 0.132 55.075 54.840 0.173 0.000 0.864 314 L CB 0.333 42.453 42.059 0.101 0.000 1.067 314 L HN 0.418 nan 8.230 nan 0.000 0.477 315 L N 0.709 122.076 121.223 0.240 0.000 2.482 315 L HA 0.591 4.931 4.340 0.000 0.000 0.269 315 L C -2.763 174.334 176.870 0.379 0.000 0.967 315 L CA -1.583 53.403 54.840 0.243 0.000 0.851 315 L CB 1.748 43.919 42.059 0.185 0.000 1.242 315 L HN -0.274 nan 8.230 nan 0.000 0.404 316 P HA 0.069 nan 4.420 nan 0.000 0.270 316 P C -0.979 176.510 177.300 0.316 0.000 1.223 316 P CA -0.215 63.062 63.100 0.295 0.000 0.785 316 P CB 0.446 32.237 31.700 0.153 0.000 0.923 317 E N 0.643 121.008 120.200 0.276 0.000 2.480 317 E HA 0.060 4.410 4.350 0.000 0.000 0.258 317 E C -0.817 175.967 176.600 0.307 0.000 0.984 317 E CA 0.559 57.138 56.400 0.298 0.000 0.930 317 E CB -0.073 29.727 29.700 0.168 0.000 0.936 317 E HN 0.303 nan 8.360 nan 0.000 0.466 318 T N 5.156 119.945 114.554 0.392 0.000 2.921 318 T HA 0.196 4.546 4.350 0.000 0.000 0.297 318 T C -0.599 174.319 174.700 0.363 0.000 1.013 318 T CA -0.774 61.537 62.100 0.352 0.000 0.990 318 T CB 1.316 70.352 68.868 0.279 0.000 1.023 318 T HN 0.420 nan 8.240 nan 0.000 0.447 319 K N 2.738 123.295 120.400 0.262 0.000 2.401 319 K HA 0.276 4.597 4.320 0.000 0.000 0.278 319 K C 0.898 177.447 176.600 -0.085 0.000 1.018 319 K CA -0.034 56.173 56.287 -0.132 0.000 0.981 319 K CB 0.218 32.632 32.500 -0.144 0.000 0.933 319 K HN 0.715 nan 8.250 nan 0.000 0.477 320 I N -0.237 120.210 120.570 -0.205 0.000 4.240 320 I HA 0.439 4.609 4.170 0.000 0.000 0.331 320 I C 0.391 176.362 176.117 -0.244 0.000 1.381 320 I CA -0.535 60.622 61.300 -0.239 0.000 1.136 320 I CB 1.131 38.952 38.000 -0.299 0.000 1.137 320 I HN 0.591 nan 8.210 nan 0.000 0.411 321 G N 0.232 108.935 108.800 -0.162 0.000 2.387 321 G HA2 0.276 4.236 3.960 0.000 0.000 0.294 321 G HA3 0.276 4.236 3.960 0.000 0.000 0.294 321 G C -0.609 174.229 174.900 -0.104 0.000 1.509 321 G CA -0.292 44.778 45.100 -0.050 0.000 0.806 321 G HN -0.144 nan 8.290 nan 0.000 0.546 322 S N -0.454 115.211 115.700 -0.059 0.000 2.622 322 S HA 0.375 4.845 4.470 0.000 0.000 0.236 322 S C 0.702 175.263 174.600 -0.066 0.000 0.956 322 S CA 0.346 58.509 58.200 -0.061 0.000 0.971 322 S CB -0.441 62.743 63.200 -0.026 0.000 0.782 322 S HN 1.393 nan 8.310 nan 0.000 0.468 323 V N -1.849 117.999 119.914 -0.110 0.000 3.126 323 V HA 0.594 4.715 4.120 0.000 0.000 0.314 323 V C -0.866 175.110 176.094 -0.196 0.000 1.138 323 V CA -1.533 60.663 62.300 -0.173 0.000 1.034 323 V CB 1.503 33.170 31.823 -0.260 0.000 1.075 323 V HN -0.039 nan 8.190 nan 0.000 0.442 324 K N 1.798 122.087 120.400 -0.185 0.000 2.171 324 K HA 0.371 4.691 4.320 0.000 0.000 0.274 324 K C -1.433 175.080 176.600 -0.146 0.000 1.110 324 K CA -0.010 56.215 56.287 -0.105 0.000 0.952 324 K CB -0.130 32.337 32.500 -0.055 0.000 1.309 324 K HN 0.618 nan 8.250 nan 0.000 0.414 325 Y N 1.821 122.094 120.300 -0.044 0.000 2.531 325 Y HA -0.031 4.519 4.550 0.000 0.000 0.347 325 Y C 1.033 176.948 175.900 0.026 0.000 1.024 325 Y CA 0.271 58.354 58.100 -0.028 0.000 1.306 325 Y CB 0.539 38.955 38.460 -0.073 0.000 1.149 325 Y HN 0.540 nan 8.280 nan 0.000 0.527 326 E N 2.009 122.310 120.200 0.168 0.000 2.538 326 E HA 0.243 4.593 4.350 0.000 0.000 0.207 326 E C 0.481 177.189 176.600 0.181 0.000 1.002 326 E CA -0.185 56.312 56.400 0.163 0.000 0.952 326 E CB 0.801 30.573 29.700 0.121 0.000 1.031 326 E HN 0.736 nan 8.360 nan 0.000 0.476 327 G N 1.290 110.197 108.800 0.178 0.000 2.701 327 G HA2 0.591 4.551 3.960 0.000 0.000 0.300 327 G HA3 0.591 4.551 3.960 0.000 0.000 0.300 327 G C -1.562 173.423 174.900 0.141 0.000 1.410 327 G CA -0.488 44.712 45.100 0.166 0.000 1.014 327 G HN 0.074 nan 8.290 nan 0.000 0.509 328 I N 0.538 121.176 120.570 0.112 0.000 2.569 328 I HA 0.840 5.010 4.170 0.000 0.000 0.296 328 I C -1.116 175.002 176.117 0.003 0.000 1.028 328 I CA -0.828 60.499 61.300 0.045 0.000 1.082 328 I CB 2.407 40.423 38.000 0.028 0.000 1.264 328 I HN 0.542 nan 8.210 nan 0.000 0.429 329 E N 4.755 124.914 120.200 -0.068 0.000 2.392 329 E HA 0.388 4.738 4.350 0.000 0.000 0.279 329 E C -1.905 174.566 176.600 -0.215 0.000 0.964 329 E CA -0.550 55.832 56.400 -0.031 0.000 0.777 329 E CB 1.277 31.052 29.700 0.126 0.000 1.249 329 E HN 0.342 nan 8.360 nan 0.000 0.449 330 F N 3.567 123.537 119.950 0.034 0.000 2.438 330 F HA 0.340 4.868 4.527 0.000 0.000 0.360 330 F C 0.667 176.403 175.800 -0.107 0.000 1.118 330 F CA -0.257 57.691 58.000 -0.088 0.000 1.164 330 F CB 0.052 38.902 39.000 -0.251 0.000 1.131 330 F HN 0.359 nan 8.300 nan 0.000 0.527 331 I N 0.000 120.593 120.570 0.038 0.000 2.984 331 I HA 0.000 4.170 4.170 0.000 0.000 0.288 331 I CA 0.000 61.307 61.300 0.012 0.000 1.566 331 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 331 I HN 0.000 nan 8.210 nan 0.000 0.494