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 1ixy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 5.059 125.507 120.400 0.080 0.000 2.450 2 K HA 0.812 5.132 4.320 0.001 0.000 0.257 2 K C -1.770 175.003 176.600 0.287 0.000 0.953 2 K CA -0.184 56.193 56.287 0.149 0.000 0.844 2 K CB 1.000 33.529 32.500 0.049 0.000 1.103 2 K HN 0.779 nan 8.250 nan 0.000 0.429 3 I N 3.091 123.818 120.570 0.262 0.000 2.404 3 I HA 0.570 4.741 4.170 0.001 0.000 0.293 3 I C -0.400 175.751 176.117 0.057 0.000 0.992 3 I CA -1.104 60.295 61.300 0.165 0.000 1.149 3 I CB 2.046 40.068 38.000 0.036 0.000 1.315 3 I HN 0.649 nan 8.210 nan 0.000 0.446 4 A N 7.477 130.186 122.820 -0.185 0.000 2.331 4 A HA 0.794 5.115 4.320 0.001 0.000 0.320 4 A C -0.977 176.499 177.584 -0.180 0.000 1.138 4 A CA -0.498 51.250 52.037 -0.480 0.000 0.790 4 A CB 1.302 19.612 19.000 -1.150 0.000 1.206 4 A HN 0.752 nan 8.150 nan 0.000 0.470 5 I N 3.767 124.275 120.570 -0.103 0.000 2.509 5 I HA 0.764 4.934 4.170 0.001 0.000 0.293 5 I C -0.918 175.189 176.117 -0.016 0.000 1.020 5 I CA -1.191 60.101 61.300 -0.013 0.000 1.088 5 I CB 1.352 39.376 38.000 0.040 0.000 1.267 5 I HN 0.762 nan 8.210 nan 0.000 0.430 6 I N 4.529 125.131 120.570 0.053 0.000 3.006 6 I HA 0.495 4.665 4.170 0.001 0.000 0.306 6 I C -1.868 174.321 176.117 0.121 0.000 1.250 6 I CA -0.832 60.523 61.300 0.090 0.000 0.996 6 I CB 2.233 40.382 38.000 0.249 0.000 1.261 6 I HN 0.495 nan 8.210 nan 0.000 0.442 7 N N 4.699 123.474 118.700 0.125 0.000 2.419 7 N HA 0.302 5.043 4.740 0.001 0.000 0.277 7 N C 0.253 175.875 175.510 0.187 0.000 1.006 7 N CA -0.476 52.649 53.050 0.124 0.000 0.923 7 N CB 2.082 40.618 38.487 0.081 0.000 1.140 7 N HN 0.946 nan 8.380 nan 0.000 0.488 8 M N 2.516 122.231 119.600 0.192 0.000 2.213 8 M HA -0.019 4.462 4.480 0.001 0.000 0.263 8 M C 1.081 177.478 176.300 0.162 0.000 1.062 8 M CA 1.703 57.130 55.300 0.212 0.000 1.105 8 M CB 0.141 32.915 32.600 0.290 0.000 1.385 8 M HN 0.660 nan 8.290 nan 0.000 0.417 9 G N -0.499 108.388 108.800 0.145 0.000 3.979 9 G HA2 0.232 4.192 3.960 0.001 0.000 0.287 9 G HA3 0.232 4.192 3.960 0.001 0.000 0.287 9 G C -1.044 173.936 174.900 0.133 0.000 1.011 9 G CA -0.461 44.712 45.100 0.121 0.000 0.818 9 G HN 0.377 nan 8.290 nan 0.000 0.470 10 N N 0.292 119.069 118.700 0.128 0.000 2.260 10 N HA 0.311 5.051 4.740 0.001 0.000 0.293 10 N C -1.009 174.552 175.510 0.085 0.000 1.058 10 N CA -0.809 52.302 53.050 0.103 0.000 0.824 10 N CB 1.545 40.084 38.487 0.086 0.000 1.551 10 N HN 0.049 nan 8.380 nan 0.000 0.475 11 N N 0.466 119.203 118.700 0.063 0.000 2.453 11 N HA 0.235 4.975 4.740 0.001 0.000 0.253 11 N C -1.339 174.165 175.510 -0.011 0.000 1.252 11 N CA -0.039 53.031 53.050 0.032 0.000 0.917 11 N CB 0.652 39.153 38.487 0.023 0.000 1.117 11 N HN 0.229 nan 8.380 nan 0.000 0.442 12 V N 4.566 124.445 119.914 -0.058 0.000 2.407 12 V HA 0.392 4.512 4.120 0.001 0.000 0.291 12 V C 0.676 176.711 176.094 -0.098 0.000 1.018 12 V CA -0.365 61.875 62.300 -0.099 0.000 0.842 12 V CB 0.897 32.634 31.823 -0.143 0.000 0.996 12 V HN 0.726 nan 8.190 nan 0.000 0.426 13 I N 3.055 123.576 120.570 -0.082 0.000 3.814 13 I HA 0.246 4.416 4.170 0.001 0.000 0.264 13 I C 0.745 176.865 176.117 0.005 0.000 1.145 13 I CA 0.258 61.539 61.300 -0.032 0.000 1.375 13 I CB 1.038 39.033 38.000 -0.009 0.000 1.638 13 I HN 0.791 nan 8.210 nan 0.000 0.432 14 N N -0.472 118.197 118.700 -0.051 0.000 3.680 14 N HA 0.206 4.947 4.740 0.001 0.000 0.336 14 N C -0.423 174.945 175.510 -0.238 0.000 1.502 14 N CA -0.490 52.541 53.050 -0.031 0.000 0.658 14 N CB 0.158 38.753 38.487 0.179 0.000 3.070 14 N HN -0.157 nan 8.380 nan 0.000 0.554 15 F N -0.455 119.512 119.950 0.029 0.000 2.664 15 F HA 0.496 5.024 4.527 0.001 0.000 0.303 15 F C 1.653 177.491 175.800 0.064 0.000 1.092 15 F CA -0.380 57.645 58.000 0.042 0.000 1.305 15 F CB 0.126 39.153 39.000 0.044 0.000 1.054 15 F HN 0.257 nan 8.300 nan 0.000 0.565 16 K N 0.687 121.188 120.400 0.170 0.000 1.991 16 K HA -0.100 4.220 4.320 0.001 0.000 0.212 16 K C 1.249 177.915 176.600 0.111 0.000 1.049 16 K CA 1.585 57.948 56.287 0.127 0.000 0.932 16 K CB -0.677 31.874 32.500 0.085 0.000 0.717 16 K HN 0.317 nan 8.250 nan 0.000 0.441 17 T N -2.919 111.680 114.554 0.075 0.000 2.927 17 T HA 0.278 4.629 4.350 0.001 0.000 0.281 17 T C 1.338 176.088 174.700 0.083 0.000 0.998 17 T CA -0.773 61.371 62.100 0.073 0.000 1.019 17 T CB 1.546 70.442 68.868 0.046 0.000 1.061 17 T HN -0.164 nan 8.240 nan 0.000 0.518 18 V N 2.267 122.242 119.914 0.101 0.000 2.283 18 V HA 0.027 4.148 4.120 0.001 0.000 0.243 18 V C -0.615 175.536 176.094 0.094 0.000 1.039 18 V CA 1.147 63.519 62.300 0.119 0.000 1.016 18 V CB -1.442 30.457 31.823 0.127 0.000 0.650 18 V HN 0.740 nan 8.190 nan 0.000 0.449 19 P HA -0.181 nan 4.420 nan 0.000 0.216 19 P C 2.067 179.379 177.300 0.020 0.000 1.150 19 P CA 2.072 65.212 63.100 0.067 0.000 0.843 19 P CB -0.061 31.683 31.700 0.073 0.000 0.787 20 S N -1.626 114.066 115.700 -0.013 0.000 2.402 20 S HA -0.092 4.378 4.470 0.001 0.000 0.229 20 S C 2.029 176.512 174.600 -0.196 0.000 1.021 20 S CA 1.525 59.666 58.200 -0.098 0.000 0.974 20 S CB -0.786 62.354 63.200 -0.100 0.000 0.800 20 S HN 0.049 nan 8.310 nan 0.000 0.484 21 S N 1.171 116.796 115.700 -0.125 0.000 2.387 21 S HA -0.011 4.460 4.470 0.001 0.000 0.226 21 S C 1.727 176.376 174.600 0.082 0.000 1.026 21 S CA 0.877 58.995 58.200 -0.137 0.000 0.972 21 S CB -0.283 63.017 63.200 0.167 0.000 0.814 21 S HN 0.610 nan 8.310 nan 0.000 0.477 22 E N 0.827 121.096 120.200 0.115 0.000 2.077 22 E HA -0.119 4.231 4.350 0.001 0.000 0.193 22 E C 2.071 178.675 176.600 0.007 0.000 0.989 22 E CA 1.565 58.036 56.400 0.119 0.000 0.800 22 E CB -0.381 29.401 29.700 0.138 0.000 0.746 22 E HN 0.420 nan 8.360 nan 0.000 0.452 23 T N 1.520 116.059 114.554 -0.026 0.000 2.746 23 T HA -0.121 4.229 4.350 0.001 0.000 0.267 23 T C 2.027 176.686 174.700 -0.067 0.000 1.039 23 T CA 0.959 63.031 62.100 -0.046 0.000 1.142 23 T CB -0.184 68.643 68.868 -0.068 0.000 0.866 23 T HN 0.106 nan 8.240 nan 0.000 0.444 24 I N -0.504 119.948 120.570 -0.197 0.000 2.315 24 I HA -0.132 4.039 4.170 0.001 0.000 0.248 24 I C 2.183 178.262 176.117 -0.064 0.000 1.117 24 I CA 1.298 62.430 61.300 -0.281 0.000 1.404 24 I CB -0.356 37.173 38.000 -0.784 0.000 1.071 24 I HN 0.163 nan 8.210 nan 0.000 0.419 25 Y N 0.870 121.103 120.300 -0.112 0.000 2.145 25 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 25 Y C 2.393 178.194 175.900 -0.165 0.000 1.145 25 Y CA 1.525 59.580 58.100 -0.074 0.000 1.148 25 Y CB -0.418 37.978 38.460 -0.108 0.000 0.981 25 Y HN 0.034 nan 8.280 nan 0.000 0.507 26 L N -1.547 119.632 121.223 -0.074 0.000 2.131 26 L HA -0.240 4.101 4.340 0.001 0.000 0.210 26 L C 2.284 179.168 176.870 0.023 0.000 1.092 26 L CA 1.285 56.088 54.840 -0.063 0.000 0.759 26 L CB -0.660 41.381 42.059 -0.030 0.000 0.903 26 L HN 0.245 nan 8.230 nan 0.000 0.435 27 F N 0.775 120.678 119.950 -0.078 0.000 2.113 27 F HA -0.189 4.338 4.527 0.000 0.000 0.297 27 F C 2.513 178.288 175.800 -0.042 0.000 1.103 27 F CA 1.553 59.510 58.000 -0.072 0.000 1.248 27 F CB -0.195 38.746 39.000 -0.098 0.000 0.999 27 F HN -0.196 nan 8.300 nan 0.000 0.475 28 K N 0.604 120.814 120.400 -0.316 0.000 1.985 28 K HA -0.137 4.184 4.320 0.001 0.000 0.210 28 K C 2.345 178.822 176.600 -0.206 0.000 1.047 28 K CA 1.516 57.600 56.287 -0.338 0.000 0.932 28 K CB -1.277 31.193 32.500 -0.049 0.000 0.716 28 K HN 0.323 nan 8.250 nan 0.000 0.439 29 V N 1.551 121.448 119.914 -0.029 0.000 2.688 29 V HA -0.193 3.927 4.120 0.001 0.000 0.256 29 V C 2.072 178.123 176.094 -0.071 0.000 1.084 29 V CA 1.273 63.608 62.300 0.058 0.000 1.103 29 V CB -0.192 31.797 31.823 0.276 0.000 0.688 29 V HN 0.231 nan 8.190 nan 0.000 0.480 30 I N -1.111 119.335 120.570 -0.207 0.000 2.480 30 I HA -0.105 4.066 4.170 0.001 0.000 0.251 30 I C 2.463 178.412 176.117 -0.280 0.000 1.124 30 I CA 1.195 62.304 61.300 -0.317 0.000 1.444 30 I CB -0.246 37.548 38.000 -0.344 0.000 1.098 30 I HN 0.198 nan 8.210 nan 0.000 0.428 31 S N 0.398 115.888 115.700 -0.350 0.000 2.402 31 S HA -0.157 4.314 4.470 0.001 0.000 0.229 31 S C 1.690 176.177 174.600 -0.189 0.000 1.021 31 S CA 1.097 59.109 58.200 -0.314 0.000 0.974 31 S CB -0.237 62.666 63.200 -0.495 0.000 0.800 31 S HN 0.440 nan 8.310 nan 0.000 0.484 32 E N 0.418 120.524 120.200 -0.157 0.000 2.478 32 E HA 0.058 4.408 4.350 0.001 0.000 0.198 32 E C 1.250 177.812 176.600 -0.063 0.000 1.046 32 E CA 0.460 56.813 56.400 -0.078 0.000 0.870 32 E CB -0.116 29.568 29.700 -0.026 0.000 0.818 32 E HN 0.512 nan 8.360 nan 0.000 0.527 33 M N -0.631 118.908 119.600 -0.102 0.000 2.495 33 M HA 0.109 4.589 4.480 0.001 0.000 0.237 33 M C 0.646 176.889 176.300 -0.094 0.000 1.131 33 M CA 0.220 55.460 55.300 -0.100 0.000 1.032 33 M CB 0.912 33.412 32.600 -0.166 0.000 1.513 33 M HN 0.165 nan 8.290 nan 0.000 0.488 34 G N 1.979 110.725 108.800 -0.090 0.000 2.303 34 G HA2 -0.194 3.767 3.960 0.001 0.000 0.260 34 G HA3 -0.194 3.767 3.960 0.001 0.000 0.260 34 G C -0.612 174.242 174.900 -0.076 0.000 1.106 34 G CA -0.350 44.708 45.100 -0.071 0.000 0.900 34 G HN 0.392 nan 8.290 nan 0.000 0.495 35 L N -0.553 120.613 121.223 -0.096 0.000 2.354 35 L HA 0.500 4.840 4.340 0.001 0.000 0.264 35 L C 0.409 177.245 176.870 -0.056 0.000 1.008 35 L CA -1.049 53.741 54.840 -0.084 0.000 0.819 35 L CB 2.190 44.175 42.059 -0.125 0.000 1.339 35 L HN 0.288 nan 8.230 nan 0.000 0.420 36 N N 1.470 120.164 118.700 -0.010 0.000 2.437 36 N HA 0.423 5.164 4.740 0.001 0.000 0.243 36 N C -1.385 174.178 175.510 0.088 0.000 1.041 36 N CA -0.304 52.771 53.050 0.041 0.000 0.940 36 N CB 1.352 39.873 38.487 0.056 0.000 1.133 36 N HN 0.358 nan 8.380 nan 0.000 0.506 37 V N 2.815 122.804 119.914 0.126 0.000 2.823 37 V HA 0.519 4.639 4.120 0.001 0.000 0.312 37 V C -1.413 174.897 176.094 0.361 0.000 1.072 37 V CA -0.615 61.806 62.300 0.202 0.000 0.937 37 V CB 2.159 34.057 31.823 0.125 0.000 1.013 37 V HN 0.634 nan 8.190 nan 0.000 0.430 38 D N 4.275 124.798 120.400 0.205 0.000 2.433 38 D HA 0.568 5.208 4.640 0.001 0.000 0.236 38 D C -0.683 175.560 176.300 -0.095 0.000 1.026 38 D CA -0.024 54.014 54.000 0.063 0.000 0.884 38 D CB 2.393 43.239 40.800 0.076 0.000 1.384 38 D HN 0.553 nan 8.370 nan 0.000 0.477 39 I N 2.008 122.431 120.570 -0.245 0.000 2.339 39 I HA 0.298 4.468 4.170 0.001 0.000 0.290 39 I C -0.296 175.631 176.117 -0.316 0.000 0.994 39 I CA -0.798 60.338 61.300 -0.274 0.000 1.191 39 I CB 1.280 39.056 38.000 -0.373 0.000 1.343 39 I HN 0.047 nan 8.210 nan 0.000 0.458 40 I N 4.856 125.208 120.570 -0.364 0.000 2.359 40 I HA 0.478 4.649 4.170 0.001 0.000 0.294 40 I C 0.268 175.780 176.117 -1.009 0.000 0.987 40 I CA 0.079 61.003 61.300 -0.626 0.000 1.225 40 I CB 1.190 38.820 38.000 -0.616 0.000 1.366 40 I HN 0.588 nan 8.210 nan 0.000 0.466 41 S N 4.245 119.190 115.700 -1.260 0.000 2.973 41 S HA 0.580 5.051 4.470 0.001 0.000 0.317 41 S C 0.970 174.915 174.600 -1.090 0.000 1.196 41 S CA -0.578 56.915 58.200 -1.179 0.000 0.894 41 S CB 0.879 63.800 63.200 -0.466 0.000 1.292 41 S HN 0.529 nan 8.310 nan 0.000 0.614 42 L N 0.572 121.588 121.223 -0.344 0.000 2.083 42 L HA 0.149 4.490 4.340 0.001 0.000 0.209 42 L C 0.566 177.384 176.870 -0.087 0.000 1.083 42 L CA 1.224 56.037 54.840 -0.046 0.000 0.752 42 L CB -0.346 41.745 42.059 0.053 0.000 0.899 42 L HN 0.414 nan 8.230 nan 0.000 0.433 43 K N -1.116 119.200 120.400 -0.140 0.000 2.509 43 K HA 0.307 4.628 4.320 0.001 0.000 0.266 43 K C -1.013 175.511 176.600 -0.127 0.000 0.987 43 K CA -0.988 55.238 56.287 -0.101 0.000 0.868 43 K CB 1.344 33.812 32.500 -0.053 0.000 1.421 43 K HN -0.236 nan 8.250 nan 0.000 0.444 44 N N -0.108 118.537 118.700 -0.093 0.000 2.492 44 N HA 0.376 5.117 4.740 0.001 0.000 0.260 44 N C -0.275 175.185 175.510 -0.085 0.000 1.215 44 N CA 0.653 53.648 53.050 -0.092 0.000 0.923 44 N CB 1.096 39.545 38.487 -0.063 0.000 1.092 44 N HN 0.699 nan 8.380 nan 0.000 0.448 45 G N -0.855 107.887 108.800 -0.096 0.000 2.682 45 G HA2 0.272 4.233 3.960 0.001 0.000 0.303 45 G HA3 0.272 4.233 3.960 0.001 0.000 0.303 45 G C 0.554 175.382 174.900 -0.120 0.000 1.341 45 G CA -0.675 44.373 45.100 -0.087 0.000 0.784 45 G HN 0.310 nan 8.290 nan 0.000 0.497 46 V N -0.505 119.317 119.914 -0.154 0.000 2.287 46 V HA -0.169 3.951 4.120 0.001 0.000 0.248 46 V C 1.964 177.826 176.094 -0.387 0.000 1.053 46 V CA 1.909 64.028 62.300 -0.302 0.000 1.027 46 V CB -0.766 30.789 31.823 -0.447 0.000 0.646 46 V HN 0.603 nan 8.190 nan 0.000 0.447 47 Y N 0.042 120.241 120.300 -0.169 0.000 2.467 47 Y HA 0.263 4.814 4.550 0.001 0.000 0.250 47 Y C 1.123 176.803 175.900 -0.366 0.000 1.155 47 Y CA 0.198 58.116 58.100 -0.303 0.000 1.249 47 Y CB 0.193 38.447 38.460 -0.344 0.000 1.146 47 Y HN 0.366 nan 8.280 nan 0.000 0.524 48 T N -1.968 112.503 114.554 -0.138 0.000 2.876 48 T HA 0.582 4.933 4.350 0.001 0.000 0.289 48 T C -0.777 173.810 174.700 -0.189 0.000 1.014 48 T CA -1.038 60.940 62.100 -0.203 0.000 0.986 48 T CB 2.490 71.228 68.868 -0.217 0.000 1.021 48 T HN -0.087 nan 8.240 nan 0.000 0.458 49 K N 1.383 121.653 120.400 -0.217 0.000 2.123 49 K HA 0.585 4.906 4.320 0.001 0.000 0.259 49 K C 0.059 176.498 176.600 -0.268 0.000 0.960 49 K CA -0.792 55.393 56.287 -0.170 0.000 0.872 49 K CB 1.826 34.272 32.500 -0.091 0.000 1.079 49 K HN 0.682 nan 8.250 nan 0.000 0.440 50 S N 1.314 116.901 115.700 -0.189 0.000 2.565 50 S HA 0.111 4.581 4.470 0.001 0.000 0.276 50 S C 0.856 175.343 174.600 -0.189 0.000 1.326 50 S CA -0.445 57.630 58.200 -0.209 0.000 1.045 50 S CB 0.196 63.350 63.200 -0.077 0.000 0.918 50 S HN 0.459 nan 8.310 nan 0.000 0.505 51 F N 2.058 121.889 119.950 -0.199 0.000 2.216 51 F HA -0.021 4.506 4.527 0.001 0.000 0.300 51 F C 1.947 177.718 175.800 -0.049 0.000 1.085 51 F CA 1.011 58.827 58.000 -0.307 0.000 1.326 51 F CB -0.275 38.555 39.000 -0.282 0.000 1.027 51 F HN 0.532 nan 8.300 nan 0.000 0.497 52 D N -0.506 120.004 120.400 0.183 0.000 2.349 52 D HA -0.039 4.601 4.640 0.001 0.000 0.224 52 D C 1.154 177.527 176.300 0.122 0.000 1.029 52 D CA 0.601 54.693 54.000 0.152 0.000 0.879 52 D CB -0.209 40.660 40.800 0.114 0.000 0.906 52 D HN 0.427 nan 8.370 nan 0.000 0.528 53 E N -0.028 120.234 120.200 0.104 0.000 2.630 53 E HA 0.122 4.473 4.350 0.001 0.000 0.218 53 E C -0.100 176.572 176.600 0.120 0.000 0.977 53 E CA -0.100 56.354 56.400 0.089 0.000 1.038 53 E CB 1.646 31.375 29.700 0.048 0.000 1.051 53 E HN 0.044 nan 8.360 nan 0.000 0.487 54 V N -1.157 118.872 119.914 0.192 0.000 2.709 54 V HA 0.432 4.552 4.120 0.001 0.000 0.308 54 V C -1.006 175.307 176.094 0.365 0.000 1.062 54 V CA -1.239 61.220 62.300 0.265 0.000 0.901 54 V CB 2.061 34.081 31.823 0.328 0.000 1.003 54 V HN -0.069 nan 8.190 nan 0.000 0.425 55 D N 3.590 124.149 120.400 0.264 0.000 2.374 55 D HA 0.199 4.840 4.640 0.001 0.000 0.240 55 D C 0.962 177.427 176.300 0.274 0.000 1.229 55 D CA 0.484 54.616 54.000 0.220 0.000 0.895 55 D CB 1.541 42.407 40.800 0.109 0.000 1.046 55 D HN 0.570 nan 8.370 nan 0.000 0.498 56 V N 4.811 124.875 119.914 0.250 0.000 2.370 56 V HA -0.264 3.856 4.120 0.001 0.000 0.252 56 V C 1.305 177.542 176.094 0.238 0.000 1.068 56 V CA 1.867 64.188 62.300 0.034 0.000 1.061 56 V CB -0.472 30.823 31.823 -0.879 0.000 0.656 56 V HN 0.639 nan 8.190 nan 0.000 0.455 57 N N 0.351 119.173 118.700 0.204 0.000 2.501 57 N HA -0.048 4.692 4.740 0.001 0.000 0.195 57 N C 0.608 176.196 175.510 0.131 0.000 1.213 57 N CA 0.799 53.988 53.050 0.231 0.000 0.864 57 N CB -0.115 38.434 38.487 0.102 0.000 0.999 57 N HN 0.599 nan 8.380 nan 0.000 0.454 58 D N -0.462 119.956 120.400 0.029 0.000 2.328 58 D HA 0.027 4.668 4.640 0.001 0.000 0.221 58 D C -0.431 175.660 176.300 -0.348 0.000 1.072 58 D CA 0.227 54.122 54.000 -0.175 0.000 0.850 58 D CB 0.146 40.780 40.800 -0.276 0.000 0.922 58 D HN 0.190 nan 8.370 nan 0.000 0.516 59 Y N 0.789 121.179 120.300 0.149 0.000 2.335 59 Y HA 0.188 4.738 4.550 0.000 0.000 0.338 59 Y C 1.278 177.305 175.900 0.213 0.000 0.977 59 Y CA -0.972 57.208 58.100 0.134 0.000 1.114 59 Y CB 1.451 39.950 38.460 0.064 0.000 1.182 59 Y HN -0.229 nan 8.280 nan 0.000 0.463 60 D N 2.012 122.581 120.400 0.281 0.000 2.317 60 D HA -0.015 4.626 4.640 0.001 0.000 0.211 60 D C 0.229 176.709 176.300 0.299 0.000 0.966 60 D CA 1.016 55.157 54.000 0.235 0.000 0.876 60 D CB 0.445 41.323 40.800 0.129 0.000 0.927 60 D HN 0.324 nan 8.370 nan 0.000 0.519 61 R N 0.523 121.199 120.500 0.292 0.000 2.564 61 R HA 0.390 4.731 4.340 0.001 0.000 0.284 61 R C -1.275 175.110 176.300 0.142 0.000 1.031 61 R CA -0.840 55.415 56.100 0.258 0.000 0.904 61 R CB 1.943 32.274 30.300 0.052 0.000 1.199 61 R HN -0.033 nan 8.270 nan 0.000 0.443 62 L N 4.438 125.736 121.223 0.125 0.000 2.318 62 L HA 0.552 4.892 4.340 0.001 0.000 0.277 62 L C -0.855 176.087 176.870 0.121 0.000 1.008 62 L CA -0.278 54.493 54.840 -0.115 0.000 0.846 62 L CB 0.870 42.540 42.059 -0.648 0.000 1.220 62 L HN 0.572 nan 8.230 nan 0.000 0.423 63 I N 5.326 125.947 120.570 0.085 0.000 2.385 63 I HA 0.477 4.647 4.170 0.001 0.000 0.294 63 I C -0.640 175.548 176.117 0.118 0.000 0.988 63 I CA -0.816 60.566 61.300 0.136 0.000 1.265 63 I CB 1.746 39.793 38.000 0.079 0.000 1.388 63 I HN 0.248 nan 8.210 nan 0.000 0.480 64 V N 6.857 126.856 119.914 0.141 0.000 2.483 64 V HA 0.268 4.388 4.120 0.001 0.000 0.297 64 V C -0.030 176.068 176.094 0.007 0.000 1.027 64 V CA -0.751 61.627 62.300 0.130 0.000 0.855 64 V CB 1.988 33.953 31.823 0.238 0.000 0.995 64 V HN 0.378 nan 8.190 nan 0.000 0.424 65 V N 5.726 125.650 119.914 0.017 0.000 2.555 65 V HA 0.157 4.277 4.120 0.001 0.000 0.286 65 V C 0.805 176.839 176.094 -0.101 0.000 1.044 65 V CA -0.409 61.869 62.300 -0.037 0.000 1.026 65 V CB 0.996 32.840 31.823 0.036 0.000 0.981 65 V HN 1.090 nan 8.190 nan 0.000 0.480 66 N N 3.573 122.120 118.700 -0.256 0.000 2.441 66 N HA 0.303 5.043 4.740 0.001 0.000 0.251 66 N C -0.277 175.322 175.510 0.148 0.000 1.242 66 N CA -0.149 52.817 53.050 -0.140 0.000 0.898 66 N CB 0.681 39.181 38.487 0.021 0.000 1.100 66 N HN 0.759 nan 8.380 nan 0.000 0.443 67 S N -0.075 115.787 115.700 0.271 0.000 2.587 67 S HA 0.392 4.862 4.470 0.001 0.000 0.269 67 S C -0.521 174.182 174.600 0.172 0.000 1.154 67 S CA -0.874 57.443 58.200 0.194 0.000 0.824 67 S CB 0.948 64.241 63.200 0.155 0.000 1.118 67 S HN 0.845 nan 8.310 nan 0.000 0.462 68 S N 0.765 116.518 115.700 0.088 0.000 2.671 68 S HA 0.705 5.175 4.470 0.001 0.000 0.272 68 S C -0.080 174.461 174.600 -0.097 0.000 1.174 68 S CA -0.927 57.274 58.200 0.002 0.000 1.004 68 S CB -0.048 63.135 63.200 -0.030 0.000 1.077 68 S HN 0.771 nan 8.310 nan 0.000 0.553 69 I N 1.929 122.373 120.570 -0.210 0.000 2.555 69 I HA 0.303 4.473 4.170 0.001 0.000 0.275 69 I C -0.503 175.273 176.117 -0.567 0.000 1.082 69 I CA -0.304 60.758 61.300 -0.397 0.000 1.167 69 I CB 0.497 38.290 38.000 -0.345 0.000 1.312 69 I HN 0.538 nan 8.210 nan 0.000 0.493 70 N N 5.628 123.951 118.700 -0.630 0.000 2.621 70 N HA 0.279 5.019 4.740 0.001 0.000 0.237 70 N C -0.789 174.221 175.510 -0.833 0.000 0.997 70 N CA -0.488 52.111 53.050 -0.753 0.000 0.918 70 N CB 0.636 38.581 38.487 -0.904 0.000 1.122 70 N HN 0.166 nan 8.380 nan 0.000 0.510 71 F N 4.116 123.919 119.950 -0.246 0.000 2.661 71 F HA 0.285 4.812 4.527 0.000 0.000 0.356 71 F C 0.354 176.123 175.800 -0.052 0.000 1.244 71 F CA -0.721 57.242 58.000 -0.062 0.000 1.290 71 F CB -1.058 38.027 39.000 0.142 0.000 1.677 71 F HN 0.263 nan 8.300 nan 0.000 0.649 72 F N 0.854 120.897 119.950 0.155 0.000 2.594 72 F HA 0.145 4.672 4.527 0.001 0.000 0.384 72 F C 1.661 177.533 175.800 0.119 0.000 1.060 72 F CA 0.916 58.981 58.000 0.108 0.000 1.278 72 F CB -0.087 38.953 39.000 0.067 0.000 0.977 72 F HN 0.640 nan 8.300 nan 0.000 0.576 73 G N 1.610 110.569 108.800 0.266 0.000 2.180 73 G HA2 -0.059 3.902 3.960 0.001 0.000 0.263 73 G HA3 -0.059 3.902 3.960 0.001 0.000 0.263 73 G C 1.101 176.111 174.900 0.184 0.000 0.989 73 G CA 0.569 45.781 45.100 0.187 0.000 0.692 73 G HN 2.047 nan 8.290 nan 0.000 0.526 74 G N -1.395 107.538 108.800 0.222 0.000 2.168 74 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 74 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 74 G C 0.313 175.431 174.900 0.363 0.000 0.997 74 G CA 1.440 46.706 45.100 0.278 0.000 0.708 74 G HN 0.955 nan 8.290 nan 0.000 0.520 75 K N 0.197 120.732 120.400 0.225 0.000 2.166 75 K HA 0.485 4.806 4.320 0.001 0.000 0.245 75 K C -2.579 173.876 176.600 -0.241 0.000 0.967 75 K CA -2.282 53.976 56.287 -0.048 0.000 0.863 75 K CB 1.488 33.968 32.500 -0.034 0.000 1.107 75 K HN -0.098 nan 8.250 nan 0.000 0.436 76 P HA -0.071 nan 4.420 nan 0.000 0.264 76 P C -0.963 176.267 177.300 -0.116 0.000 1.193 76 P CA 0.189 62.796 63.100 -0.821 0.000 0.763 76 P CB 0.338 31.506 31.700 -0.886 0.000 0.810 77 N N 4.116 122.928 118.700 0.187 0.000 2.511 77 N HA 0.093 4.833 4.740 0.001 0.000 0.249 77 N C 0.925 176.531 175.510 0.159 0.000 0.971 77 N CA -0.276 52.913 53.050 0.232 0.000 0.938 77 N CB 0.377 39.044 38.487 0.300 0.000 1.131 77 N HN 0.156 nan 8.380 nan 0.000 0.505 78 L N 2.667 123.956 121.223 0.110 0.000 2.081 78 L HA -0.170 4.171 4.340 0.001 0.000 0.212 78 L C 2.148 179.090 176.870 0.121 0.000 1.080 78 L CA 1.752 56.657 54.840 0.108 0.000 0.754 78 L CB -1.433 40.683 42.059 0.095 0.000 0.893 78 L HN 0.639 nan 8.230 nan 0.000 0.433 79 A N -0.169 122.731 122.820 0.132 0.000 1.883 79 A HA -0.248 4.073 4.320 0.001 0.000 0.217 79 A C 2.243 179.897 177.584 0.116 0.000 1.186 79 A CA 1.990 54.115 52.037 0.147 0.000 0.624 79 A CB -0.564 18.522 19.000 0.143 0.000 0.822 79 A HN 0.354 nan 8.150 nan 0.000 0.444 80 I N -0.526 120.104 120.570 0.100 0.000 2.277 80 I HA -0.092 4.079 4.170 0.001 0.000 0.243 80 I C 2.114 178.274 176.117 0.071 0.000 1.094 80 I CA 1.136 62.477 61.300 0.069 0.000 1.393 80 I CB -0.295 37.698 38.000 -0.011 0.000 1.078 80 I HN 0.296 nan 8.210 nan 0.000 0.417 81 L N -0.242 121.040 121.223 0.098 0.000 2.083 81 L HA -0.175 4.165 4.340 0.001 0.000 0.209 81 L C 2.505 179.388 176.870 0.022 0.000 1.083 81 L CA 1.448 56.324 54.840 0.060 0.000 0.752 81 L CB -0.759 41.297 42.059 -0.005 0.000 0.899 81 L HN 0.165 nan 8.230 nan 0.000 0.433 82 S N -0.378 115.304 115.700 -0.031 0.000 2.387 82 S HA -0.065 4.406 4.470 0.001 0.000 0.226 82 S C 2.151 176.395 174.600 -0.594 0.000 1.026 82 S CA 1.055 59.129 58.200 -0.210 0.000 0.972 82 S CB -0.129 62.995 63.200 -0.126 0.000 0.814 82 S HN 0.481 nan 8.310 nan 0.000 0.477 83 A N 1.248 123.759 122.820 -0.514 0.000 1.929 83 A HA -0.048 4.273 4.320 0.001 0.000 0.216 83 A C 2.111 179.661 177.584 -0.056 0.000 1.176 83 A CA 0.825 52.583 52.037 -0.466 0.000 0.628 83 A CB -0.413 18.550 19.000 -0.060 0.000 0.816 83 A HN 0.415 nan 8.150 nan 0.000 0.444 84 Q N -0.346 119.467 119.800 0.021 0.000 2.079 84 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 84 Q C 2.151 178.210 176.000 0.099 0.000 0.974 84 Q CA 1.663 57.534 55.803 0.114 0.000 0.840 84 Q CB -0.253 28.561 28.738 0.126 0.000 0.898 84 Q HN 0.770 nan 8.270 nan 0.000 0.430 85 K N 0.202 120.641 120.400 0.065 0.000 2.103 85 K HA -0.184 4.136 4.320 0.001 0.000 0.207 85 K C 1.916 178.580 176.600 0.107 0.000 1.048 85 K CA 1.005 57.342 56.287 0.084 0.000 0.930 85 K CB -0.179 32.375 32.500 0.090 0.000 0.716 85 K HN 0.041 nan 8.250 nan 0.000 0.444 86 F N 1.552 121.435 119.950 -0.113 0.000 2.113 86 F HA -0.095 4.433 4.527 0.001 0.000 0.297 86 F C 2.033 177.850 175.800 0.028 0.000 1.103 86 F CA 1.603 59.562 58.000 -0.068 0.000 1.248 86 F CB -0.233 38.630 39.000 -0.229 0.000 0.999 86 F HN -0.033 nan 8.300 nan 0.000 0.475 87 M N -0.044 119.600 119.600 0.073 0.000 2.159 87 M HA -0.164 4.316 4.480 0.001 0.000 0.263 87 M C 2.400 178.728 176.300 0.047 0.000 1.063 87 M CA 1.682 57.004 55.300 0.037 0.000 1.110 87 M CB -0.857 31.829 32.600 0.143 0.000 1.374 87 M HN 0.234 nan 8.290 nan 0.000 0.411 88 A N 0.578 123.436 122.820 0.063 0.000 1.978 88 A HA -0.179 4.142 4.320 0.001 0.000 0.220 88 A C 2.107 179.705 177.584 0.023 0.000 1.170 88 A CA 1.685 53.752 52.037 0.051 0.000 0.636 88 A CB -0.541 18.489 19.000 0.051 0.000 0.810 88 A HN 0.473 nan 8.150 nan 0.000 0.448 89 K N -2.149 118.253 120.400 0.003 0.000 2.418 89 K HA 0.035 4.356 4.320 0.001 0.000 0.195 89 K C -0.068 176.546 176.600 0.022 0.000 1.035 89 K CA -0.155 56.131 56.287 -0.003 0.000 1.003 89 K CB -0.007 32.487 32.500 -0.011 0.000 0.793 89 K HN 0.505 nan 8.250 nan 0.000 0.494 90 Y N 1.440 121.652 120.300 -0.147 0.000 2.411 90 Y HA -0.040 4.510 4.550 0.000 0.000 0.333 90 Y C 0.837 176.689 175.900 -0.081 0.000 1.186 90 Y CA 0.257 58.281 58.100 -0.126 0.000 1.381 90 Y CB 0.945 39.321 38.460 -0.139 0.000 1.273 90 Y HN -0.256 nan 8.280 nan 0.000 0.546 91 K N 1.183 121.297 120.400 -0.476 0.000 2.373 91 K HA 0.254 4.574 4.320 0.001 0.000 0.200 91 K C -0.026 176.279 176.600 -0.491 0.000 1.054 91 K CA 0.186 56.253 56.287 -0.366 0.000 1.065 91 K CB 0.628 32.983 32.500 -0.242 0.000 0.886 91 K HN 0.438 nan 8.250 nan 0.000 0.546 92 S N 0.435 115.545 115.700 -0.982 0.000 2.745 92 S HA 0.290 4.761 4.470 0.001 0.000 0.292 92 S C -0.326 174.094 174.600 -0.301 0.000 1.133 92 S CA -0.800 57.025 58.200 -0.626 0.000 0.998 92 S CB 1.279 64.128 63.200 -0.585 0.000 1.087 92 S HN 0.050 nan 8.310 nan 0.000 0.551 93 K N 1.031 121.346 120.400 -0.140 0.000 2.489 93 K HA 0.137 4.457 4.320 0.001 0.000 0.278 93 K C -0.983 175.529 176.600 -0.147 0.000 1.000 93 K CA 0.380 56.546 56.287 -0.202 0.000 1.012 93 K CB 0.023 32.324 32.500 -0.332 0.000 0.903 93 K HN 0.406 nan 8.250 nan 0.000 0.485 94 I N 5.013 125.433 120.570 -0.250 0.000 2.377 94 I HA 0.170 4.340 4.170 0.001 0.000 0.293 94 I C -0.899 175.012 176.117 -0.345 0.000 0.987 94 I CA -0.946 60.267 61.300 -0.145 0.000 1.185 94 I CB 1.044 38.999 38.000 -0.076 0.000 1.341 94 I HN 0.519 nan 8.210 nan 0.000 0.455 95 Y N 5.567 125.887 120.300 0.032 0.000 2.385 95 Y HA 0.296 4.846 4.550 0.001 0.000 0.341 95 Y C -0.431 175.526 175.900 0.094 0.000 0.965 95 Y CA -0.626 57.494 58.100 0.033 0.000 1.180 95 Y CB 0.670 39.149 38.460 0.032 0.000 1.139 95 Y HN 0.402 nan 8.280 nan 0.000 0.502 96 Y N 4.566 124.896 120.300 0.049 0.000 2.367 96 Y HA 0.436 4.986 4.550 0.001 0.000 0.342 96 Y C -0.647 175.360 175.900 0.178 0.000 0.979 96 Y CA -1.100 57.057 58.100 0.095 0.000 1.161 96 Y CB 0.572 39.040 38.460 0.014 0.000 1.155 96 Y HN 0.526 nan 8.280 nan 0.000 0.503 97 L N 7.778 128.939 121.223 -0.104 0.000 2.295 97 L HA 0.156 4.496 4.340 0.001 0.000 0.288 97 L C -0.701 176.194 176.870 0.042 0.000 1.079 97 L CA -0.302 54.554 54.840 0.027 0.000 0.830 97 L CB -0.031 42.059 42.059 0.051 0.000 1.200 97 L HN 0.575 nan 8.230 nan 0.000 0.438 98 F N 3.508 123.520 119.950 0.104 0.000 2.351 98 F HA 0.202 4.729 4.527 0.001 0.000 0.362 98 F C 1.271 177.240 175.800 0.281 0.000 1.131 98 F CA -0.878 57.283 58.000 0.269 0.000 1.187 98 F CB 0.619 39.900 39.000 0.469 0.000 1.434 98 F HN 0.488 nan 8.300 nan 0.000 0.553 99 T N -0.617 113.996 114.554 0.097 0.000 3.001 99 T HA 0.146 4.497 4.350 0.001 0.000 0.251 99 T C 0.015 174.735 174.700 0.033 0.000 1.040 99 T CA -0.039 62.117 62.100 0.094 0.000 0.985 99 T CB -0.032 68.929 68.868 0.155 0.000 1.011 99 T HN 0.355 nan 8.240 nan 0.000 0.509 100 D N 0.589 120.944 120.400 -0.075 0.000 2.542 100 D HA 0.272 4.913 4.640 0.001 0.000 0.252 100 D C 0.760 176.942 176.300 -0.197 0.000 1.222 100 D CA -0.858 53.123 54.000 -0.030 0.000 0.895 100 D CB 1.466 42.322 40.800 0.094 0.000 1.207 100 D HN -0.007 nan 8.370 nan 0.000 0.558 101 I N 3.840 124.279 120.570 -0.219 0.000 2.479 101 I HA -0.221 3.949 4.170 0.001 0.000 0.258 101 I C 1.500 177.748 176.117 0.219 0.000 1.165 101 I CA 1.385 62.646 61.300 -0.064 0.000 1.422 101 I CB 0.105 38.153 38.000 0.079 0.000 1.087 101 I HN 0.285 nan 8.210 nan 0.000 0.441 102 R N 0.176 120.754 120.500 0.131 0.000 2.320 102 R HA 0.252 4.592 4.340 0.001 0.000 0.211 102 R C 0.365 176.800 176.300 0.224 0.000 0.931 102 R CA 0.257 56.443 56.100 0.144 0.000 1.071 102 R CB -0.657 29.667 30.300 0.041 0.000 1.025 102 R HN 0.364 nan 8.270 nan 0.000 0.495 103 L N 2.741 124.203 121.223 0.399 0.000 2.999 103 L HA 0.308 4.648 4.340 0.001 0.000 0.263 103 L C -2.221 175.082 176.870 0.721 0.000 1.320 103 L CA -1.557 53.555 54.840 0.453 0.000 0.913 103 L CB 1.094 43.371 42.059 0.364 0.000 1.296 103 L HN -0.223 nan 8.230 nan 0.000 0.546 104 P HA -0.025 nan 4.420 nan 0.000 0.275 104 P C -0.249 176.986 177.300 -0.109 0.000 1.227 104 P CA -0.241 62.781 63.100 -0.131 0.000 0.781 104 P CB 0.942 32.240 31.700 -0.670 0.000 0.906 105 F N 3.260 122.958 119.950 -0.420 0.000 2.602 105 F HA 0.231 4.758 4.527 -0.000 0.000 0.367 105 F C 0.091 175.746 175.800 -0.242 0.000 1.126 105 F CA 1.211 58.860 58.000 -0.584 0.000 1.321 105 F CB 0.399 38.762 39.000 -1.062 0.000 1.094 105 F HN 0.469 nan 8.300 nan 0.000 0.594 106 S N 5.010 119.874 115.700 -1.394 0.000 2.535 106 S HA 0.337 4.807 4.470 0.001 0.000 0.272 106 S C -1.481 172.531 174.600 -0.979 0.000 1.149 106 S CA -1.317 56.337 58.200 -0.910 0.000 0.888 106 S CB 1.533 64.492 63.200 -0.401 0.000 1.110 106 S HN 0.678 nan 8.310 nan 0.000 0.463 107 Q N 1.680 121.180 119.800 -0.500 0.000 2.395 107 Q HA 0.233 4.573 4.340 0.001 0.000 0.271 107 Q C 1.215 177.158 176.000 -0.096 0.000 1.026 107 Q CA 0.524 56.221 55.803 -0.177 0.000 0.900 107 Q CB 1.135 29.900 28.738 0.044 0.000 1.266 107 Q HN 1.006 nan 8.270 nan 0.000 0.430 108 S N 0.793 116.514 115.700 0.036 0.000 2.502 108 S HA -0.028 4.443 4.470 0.001 0.000 0.215 108 S C 1.262 175.980 174.600 0.196 0.000 1.009 108 S CA -0.541 57.728 58.200 0.115 0.000 0.908 108 S CB -0.178 63.127 63.200 0.175 0.000 0.801 108 S HN 0.775 nan 8.310 nan 0.000 0.505 109 W N 3.103 124.416 121.300 0.021 0.000 2.333 109 W HA -0.067 4.593 4.660 -0.000 0.000 0.316 109 W C -1.688 174.822 176.519 -0.014 0.000 1.215 109 W CA 1.540 58.891 57.345 0.010 0.000 1.278 109 W CB -1.264 28.208 29.460 0.021 0.000 1.154 109 W HN 0.304 nan 8.180 nan 0.000 0.486 110 P HA -0.225 nan 4.420 nan 0.000 0.217 110 P C 1.381 178.492 177.300 -0.315 0.000 1.151 110 P CA 2.152 65.077 63.100 -0.292 0.000 0.849 110 P CB -0.287 31.349 31.700 -0.106 0.000 0.787 111 N N -0.711 117.878 118.700 -0.185 0.000 2.124 111 N HA -0.090 4.651 4.740 0.001 0.000 0.188 111 N C 1.702 177.033 175.510 -0.298 0.000 1.045 111 N CA 1.101 54.082 53.050 -0.115 0.000 0.846 111 N CB -1.024 37.544 38.487 0.135 0.000 1.020 111 N HN -0.152 nan 8.380 nan 0.000 0.432 112 V N 2.444 122.170 119.914 -0.313 0.000 2.324 112 V HA -0.242 3.878 4.120 0.001 0.000 0.250 112 V C 2.621 178.245 176.094 -0.784 0.000 1.060 112 V CA 1.991 63.926 62.300 -0.608 0.000 1.042 112 V CB -0.702 30.980 31.823 -0.236 0.000 0.650 112 V HN 0.497 nan 8.190 nan 0.000 0.450 113 K N 0.376 120.170 120.400 -1.011 0.000 2.089 113 K HA -0.259 4.061 4.320 0.001 0.000 0.210 113 K C 1.393 177.624 176.600 -0.615 0.000 1.048 113 K CA 2.163 57.782 56.287 -1.114 0.000 0.926 113 K CB -0.289 31.370 32.500 -1.401 0.000 0.714 113 K HN 0.477 nan 8.250 nan 0.000 0.448 114 N N 1.048 119.436 118.700 -0.520 0.000 2.313 114 N HA 0.018 4.759 4.740 0.001 0.000 0.207 114 N C -0.337 174.931 175.510 -0.403 0.000 1.141 114 N CA 0.127 52.955 53.050 -0.370 0.000 0.830 114 N CB 0.384 38.707 38.487 -0.273 0.000 1.008 114 N HN 0.129 nan 8.380 nan 0.000 0.481 115 R N 0.829 120.958 120.500 -0.617 0.000 2.536 115 R HA 0.273 4.614 4.340 0.001 0.000 0.279 115 R C -1.439 174.461 176.300 -0.666 0.000 1.001 115 R CA -1.600 54.003 56.100 -0.829 0.000 1.027 115 R CB 0.483 29.742 30.300 -1.735 0.000 1.096 115 R HN -0.053 nan 8.270 nan 0.000 0.502 116 P HA -0.083 nan 4.420 nan 0.000 0.228 116 P C 0.318 177.618 177.300 0.000 0.000 1.151 116 P CA 1.121 64.138 63.100 -0.140 0.000 0.770 116 P CB 0.136 31.841 31.700 0.008 0.000 0.786 117 W N -2.084 119.177 121.300 -0.065 0.000 2.862 117 W HA 0.687 5.347 4.660 0.001 0.000 0.426 117 W C 0.707 177.039 176.519 -0.312 0.000 0.950 117 W CA -0.298 56.865 57.345 -0.302 0.000 2.150 117 W CB -1.107 28.211 29.460 -0.237 0.000 1.161 117 W HN -0.145 nan 8.180 nan 0.000 0.696 118 A N 1.716 124.383 122.820 -0.256 0.000 1.933 118 A HA -0.264 4.056 4.320 0.001 0.000 0.218 118 A C 1.713 179.375 177.584 0.130 0.000 1.175 118 A CA 1.741 53.717 52.037 -0.103 0.000 0.628 118 A CB -1.372 17.526 19.000 -0.171 0.000 0.814 118 A HN 0.520 nan 8.150 nan 0.000 0.444 119 Y N -1.038 119.359 120.300 0.162 0.000 2.716 119 Y HA 0.151 4.701 4.550 0.001 0.000 0.302 119 Y C 1.241 177.221 175.900 0.134 0.000 1.160 119 Y CA 0.592 58.780 58.100 0.145 0.000 1.362 119 Y CB -0.698 37.816 38.460 0.091 0.000 0.988 119 Y HN 0.175 nan 8.280 nan 0.000 0.546 120 L N -1.173 119.911 121.223 -0.231 0.000 2.477 120 L HA 0.153 4.493 4.340 0.001 0.000 0.220 120 L C -0.315 176.256 176.870 -0.499 0.000 1.106 120 L CA 0.025 54.654 54.840 -0.352 0.000 0.851 120 L CB -0.002 41.787 42.059 -0.450 0.000 0.994 120 L HN 0.178 nan 8.230 nan 0.000 0.462 121 Y N -1.117 119.268 120.300 0.141 0.000 2.705 121 Y HA 0.584 5.135 4.550 0.001 0.000 0.332 121 Y C 0.319 176.309 175.900 0.150 0.000 1.157 121 Y CA -1.315 56.882 58.100 0.162 0.000 1.091 121 Y CB 1.430 40.039 38.460 0.248 0.000 1.301 121 Y HN -0.219 nan 8.280 nan 0.000 0.488 122 T N -3.857 110.740 114.554 0.072 0.000 2.843 122 T HA 0.260 4.611 4.350 0.001 0.000 0.302 122 T C 0.379 174.413 174.700 -1.111 0.000 1.232 122 T CA -0.790 61.055 62.100 -0.426 0.000 1.009 122 T CB 1.943 70.688 68.868 -0.205 0.000 1.254 122 T HN 0.798 nan 8.240 nan 0.000 0.504 123 E N 0.113 119.279 120.200 -1.723 0.000 2.110 123 E HA -0.211 4.139 4.350 0.001 0.000 0.193 123 E C 1.593 177.800 176.600 -0.654 0.000 0.988 123 E CA 1.197 56.593 56.400 -1.673 0.000 0.804 123 E CB -0.001 28.952 29.700 -1.245 0.000 0.745 123 E HN 0.734 nan 8.360 nan 0.000 0.458 124 E N 0.154 120.105 120.200 -0.415 0.000 2.268 124 E HA -0.186 4.164 4.350 0.001 0.000 0.195 124 E C 1.456 177.972 176.600 -0.139 0.000 0.995 124 E CA 0.989 57.264 56.400 -0.209 0.000 0.836 124 E CB 0.173 29.790 29.700 -0.138 0.000 0.763 124 E HN 0.458 nan 8.360 nan 0.000 0.491 125 E N -0.353 119.760 120.200 -0.145 0.000 2.140 125 E HA -0.015 4.336 4.350 0.001 0.000 0.191 125 E C 2.102 178.704 176.600 0.004 0.000 0.973 125 E CA 0.398 56.779 56.400 -0.032 0.000 0.829 125 E CB 0.193 29.914 29.700 0.036 0.000 0.781 125 E HN 0.211 nan 8.360 nan 0.000 0.466 126 L N 0.571 121.773 121.223 -0.034 0.000 2.408 126 L HA 0.138 4.478 4.340 0.001 0.000 0.215 126 L C 0.682 177.599 176.870 0.079 0.000 1.081 126 L CA -0.359 54.521 54.840 0.067 0.000 0.840 126 L CB 0.241 42.413 42.059 0.190 0.000 1.002 126 L HN 0.116 nan 8.230 nan 0.000 0.468 127 L N 1.576 122.791 121.223 -0.012 0.000 2.462 127 L HA 0.149 4.489 4.340 0.001 0.000 0.272 127 L C -0.179 176.733 176.870 0.071 0.000 1.166 127 L CA 0.443 55.314 54.840 0.052 0.000 0.880 127 L CB 0.264 42.309 42.059 -0.024 0.000 1.142 127 L HN -0.041 nan 8.230 nan 0.000 0.473 128 I N 6.400 127.054 120.570 0.141 0.000 2.291 128 I HA 0.187 4.357 4.170 0.001 0.000 0.290 128 I C 0.867 177.030 176.117 0.077 0.000 1.050 128 I CA -0.042 61.335 61.300 0.128 0.000 1.245 128 I CB 0.455 38.597 38.000 0.236 0.000 1.405 128 I HN 0.657 nan 8.210 nan 0.000 0.478 129 K N 2.510 122.924 120.400 0.023 0.000 2.352 129 K HA 0.179 4.500 4.320 0.001 0.000 0.194 129 K C 0.749 177.322 176.600 -0.045 0.000 1.038 129 K CA -0.002 56.282 56.287 -0.006 0.000 1.023 129 K CB 0.326 32.818 32.500 -0.014 0.000 0.840 129 K HN 0.467 nan 8.250 nan 0.000 0.519 130 S N 3.070 118.734 115.700 -0.059 0.000 2.566 130 S HA 0.049 4.519 4.470 0.001 0.000 0.280 130 S C -2.264 172.255 174.600 -0.136 0.000 1.343 130 S CA -0.867 57.274 58.200 -0.098 0.000 1.036 130 S CB 0.341 63.495 63.200 -0.077 0.000 0.866 130 S HN 0.107 nan 8.310 nan 0.000 0.526 131 P HA 0.251 nan 4.420 nan 0.000 0.271 131 P C -0.898 176.247 177.300 -0.258 0.000 1.216 131 P CA 0.036 63.027 63.100 -0.182 0.000 0.776 131 P CB 0.351 31.954 31.700 -0.161 0.000 0.881 132 I N 2.499 122.881 120.570 -0.314 0.000 2.474 132 I HA 0.379 4.549 4.170 0.001 0.000 0.294 132 I C 0.616 176.476 176.117 -0.429 0.000 1.005 132 I CA -0.821 60.234 61.300 -0.408 0.000 1.113 132 I CB 2.241 39.909 38.000 -0.553 0.000 1.289 132 I HN 0.207 nan 8.210 nan 0.000 0.436 133 K N 5.812 125.958 120.400 -0.423 0.000 2.394 133 K HA 0.519 4.840 4.320 0.001 0.000 0.260 133 K C -1.414 175.011 176.600 -0.291 0.000 0.967 133 K CA -0.517 55.544 56.287 -0.377 0.000 0.855 133 K CB 1.583 33.899 32.500 -0.306 0.000 1.101 133 K HN 0.396 nan 8.250 nan 0.000 0.433 134 V N 6.520 126.140 119.914 -0.490 0.000 2.461 134 V HA 0.255 4.375 4.120 0.001 0.000 0.275 134 V C 0.210 176.291 176.094 -0.022 0.000 1.047 134 V CA -0.354 61.757 62.300 -0.315 0.000 0.955 134 V CB 0.969 32.339 31.823 -0.756 0.000 0.988 134 V HN 0.702 nan 8.190 nan 0.000 0.471 135 I N 4.474 125.135 120.570 0.152 0.000 2.388 135 I HA 0.245 4.416 4.170 0.001 0.000 0.281 135 I C 0.422 176.716 176.117 0.295 0.000 1.046 135 I CA 0.106 61.513 61.300 0.178 0.000 1.187 135 I CB 1.422 39.484 38.000 0.103 0.000 1.351 135 I HN 0.595 nan 8.210 nan 0.000 0.472 136 S N 3.604 119.515 115.700 0.352 0.000 2.565 136 S HA 0.085 4.555 4.470 0.001 0.000 0.274 136 S C 0.819 175.555 174.600 0.227 0.000 1.309 136 S CA -0.283 58.161 58.200 0.407 0.000 1.043 136 S CB 1.449 64.912 63.200 0.440 0.000 0.939 136 S HN 0.642 nan 8.310 nan 0.000 0.504 137 Q N 4.039 123.888 119.800 0.082 0.000 2.187 137 Q HA 0.205 4.546 4.340 0.001 0.000 0.199 137 Q C 0.818 176.664 176.000 -0.257 0.000 0.957 137 Q CA 1.181 56.965 55.803 -0.032 0.000 0.857 137 Q CB -0.596 28.145 28.738 0.005 0.000 0.929 137 Q HN 0.761 nan 8.270 nan 0.000 0.453 138 G N 0.295 108.676 108.800 -0.698 0.000 2.395 138 G HA2 0.270 4.230 3.960 0.001 0.000 0.283 138 G HA3 0.270 4.230 3.960 0.001 0.000 0.283 138 G C 0.177 174.832 174.900 -0.407 0.000 1.178 138 G CA -0.523 44.016 45.100 -0.935 0.000 0.837 138 G HN 0.420 nan 8.290 nan 0.000 0.518 139 I N 1.542 121.711 120.570 -0.668 0.000 2.761 139 I HA -0.022 4.148 4.170 0.001 0.000 0.261 139 I C 0.979 176.894 176.117 -0.337 0.000 1.198 139 I CA 0.114 60.904 61.300 -0.850 0.000 1.482 139 I CB 0.153 37.512 38.000 -1.068 0.000 1.100 139 I HN 0.369 nan 8.210 nan 0.000 0.445 140 N N 2.156 120.708 118.700 -0.246 0.000 2.549 140 N HA 0.008 4.748 4.740 0.001 0.000 0.267 140 N C 0.985 176.472 175.510 -0.038 0.000 1.182 140 N CA 0.180 53.162 53.050 -0.113 0.000 1.019 140 N CB 0.468 38.913 38.487 -0.071 0.000 1.380 140 N HN 0.410 nan 8.380 nan 0.000 0.505 141 L N 1.290 122.498 121.223 -0.025 0.000 2.131 141 L HA -0.154 4.186 4.340 0.001 0.000 0.210 141 L C 1.628 178.442 176.870 -0.093 0.000 1.092 141 L CA 0.808 55.642 54.840 -0.009 0.000 0.759 141 L CB -0.215 41.846 42.059 0.002 0.000 0.903 141 L HN 0.399 nan 8.230 nan 0.000 0.435 142 D N 0.749 121.104 120.400 -0.076 0.000 2.133 142 D HA -0.231 4.409 4.640 0.001 0.000 0.192 142 D C 2.191 178.462 176.300 -0.048 0.000 1.001 142 D CA 1.648 55.598 54.000 -0.083 0.000 0.844 142 D CB -0.063 40.710 40.800 -0.046 0.000 0.944 142 D HN 0.394 nan 8.370 nan 0.000 0.447 143 I N 1.143 121.728 120.570 0.026 0.000 2.315 143 I HA -0.211 3.960 4.170 0.001 0.000 0.248 143 I C 2.642 178.870 176.117 0.184 0.000 1.117 143 I CA 0.735 62.100 61.300 0.109 0.000 1.404 143 I CB -0.281 37.820 38.000 0.169 0.000 1.071 143 I HN -0.093 nan 8.210 nan 0.000 0.419 144 A N 1.386 124.329 122.820 0.205 0.000 1.883 144 A HA -0.241 4.079 4.320 0.001 0.000 0.217 144 A C 2.335 180.018 177.584 0.165 0.000 1.186 144 A CA 1.820 54.074 52.037 0.361 0.000 0.624 144 A CB -0.499 18.731 19.000 0.384 0.000 0.822 144 A HN 0.314 nan 8.150 nan 0.000 0.444 145 K N -0.304 119.883 120.400 -0.354 0.000 2.032 145 K HA -0.100 4.220 4.320 0.001 0.000 0.209 145 K C 2.279 178.840 176.600 -0.064 0.000 1.048 145 K CA 1.298 57.235 56.287 -0.584 0.000 0.927 145 K CB -0.400 31.693 32.500 -0.679 0.000 0.712 145 K HN 0.439 nan 8.250 nan 0.000 0.441 146 A N 1.333 124.138 122.820 -0.024 0.000 1.978 146 A HA -0.139 4.181 4.320 0.001 0.000 0.220 146 A C 2.285 179.904 177.584 0.058 0.000 1.170 146 A CA 1.883 53.936 52.037 0.027 0.000 0.636 146 A CB -0.655 18.363 19.000 0.030 0.000 0.810 146 A HN 0.365 nan 8.150 nan 0.000 0.448 147 A N -1.639 121.239 122.820 0.097 0.000 2.119 147 A HA 0.021 4.342 4.320 0.001 0.000 0.217 147 A C 1.447 178.909 177.584 -0.203 0.000 1.153 147 A CA 1.392 53.427 52.037 -0.004 0.000 0.692 147 A CB -0.499 18.543 19.000 0.070 0.000 0.799 147 A HN 0.656 nan 8.150 nan 0.000 0.458 148 H N -2.234 116.868 119.070 0.054 0.000 2.581 148 H HA 0.248 4.804 4.556 -0.000 0.000 0.275 148 H C 1.413 176.802 175.328 0.101 0.000 1.126 148 H CA 0.026 56.124 56.048 0.084 0.000 1.097 148 H CB 0.538 30.416 29.762 0.194 0.000 1.626 148 H HN 0.247 nan 8.280 nan 0.000 0.565 149 K N 1.260 121.741 120.400 0.135 0.000 2.113 149 K HA -0.170 4.151 4.320 0.001 0.000 0.208 149 K C 1.808 178.455 176.600 0.078 0.000 1.047 149 K CA 1.245 57.586 56.287 0.090 0.000 0.928 149 K CB 0.185 32.712 32.500 0.044 0.000 0.716 149 K HN 0.012 nan 8.250 nan 0.000 0.446 150 K N -0.132 120.303 120.400 0.059 0.000 2.487 150 K HA 0.039 4.359 4.320 0.001 0.000 0.192 150 K C -0.774 175.863 176.600 0.063 0.000 1.027 150 K CA 0.126 56.439 56.287 0.043 0.000 1.054 150 K CB 0.387 32.892 32.500 0.009 0.000 0.824 150 K HN 0.055 nan 8.250 nan 0.000 0.510 151 V N -0.022 119.956 119.914 0.106 0.000 2.378 151 V HA 0.313 4.434 4.120 0.001 0.000 0.288 151 V C 0.078 176.239 176.094 0.112 0.000 1.016 151 V CA -0.801 61.577 62.300 0.131 0.000 0.840 151 V CB 1.353 33.309 31.823 0.221 0.000 0.994 151 V HN 0.193 nan 8.190 nan 0.000 0.431 152 D N 3.873 124.322 120.400 0.082 0.000 2.183 152 D HA -0.188 4.453 4.640 0.001 0.000 0.203 152 D C 1.402 177.713 176.300 0.019 0.000 0.969 152 D CA 1.552 55.583 54.000 0.052 0.000 0.842 152 D CB -0.296 40.530 40.800 0.042 0.000 0.957 152 D HN 0.631 nan 8.370 nan 0.000 0.484 153 N N 1.010 119.713 118.700 0.005 0.000 2.521 153 N HA -0.073 4.668 4.740 0.001 0.000 0.188 153 N C -0.046 175.384 175.510 -0.134 0.000 1.146 153 N CA 0.063 53.078 53.050 -0.059 0.000 0.893 153 N CB -0.054 38.394 38.487 -0.065 0.000 0.975 153 N HN 0.130 nan 8.380 nan 0.000 0.451 154 V N 2.620 122.462 119.914 -0.119 0.000 2.338 154 V HA 0.089 4.209 4.120 0.001 0.000 0.255 154 V C 0.559 176.536 176.094 -0.194 0.000 1.082 154 V CA -0.429 61.722 62.300 -0.249 0.000 0.951 154 V CB -0.254 31.436 31.823 -0.221 0.000 1.102 154 V HN 0.258 nan 8.190 nan 0.000 0.489 155 I N 1.386 121.826 120.570 -0.216 0.000 3.654 155 I HA 0.578 4.748 4.170 0.001 0.000 0.337 155 I C 0.124 176.171 176.117 -0.117 0.000 1.568 155 I CA -0.180 61.056 61.300 -0.107 0.000 1.115 155 I CB 0.139 38.097 38.000 -0.069 0.000 1.300 155 I HN 0.530 nan 8.210 nan 0.000 0.471 156 E N 0.854 120.885 120.200 -0.282 0.000 2.481 156 E HA 0.519 4.870 4.350 0.001 0.000 0.301 156 E C -1.942 174.432 176.600 -0.376 0.000 0.948 156 E CA -0.454 55.840 56.400 -0.177 0.000 0.804 156 E CB 1.551 31.164 29.700 -0.145 0.000 1.265 156 E HN 0.112 nan 8.360 nan 0.000 0.406 157 F N 2.004 121.940 119.950 -0.023 0.000 2.551 157 F HA 0.528 5.056 4.527 0.001 0.000 0.316 157 F C -0.074 175.751 175.800 0.041 0.000 1.089 157 F CA -0.572 57.429 58.000 0.001 0.000 0.915 157 F CB 2.249 41.253 39.000 0.006 0.000 1.186 157 F HN 0.286 nan 8.300 nan 0.000 0.456 158 E N 2.169 122.514 120.200 0.242 0.000 2.343 158 E HA 0.131 4.481 4.350 0.001 0.000 0.286 158 E C -1.941 174.790 176.600 0.218 0.000 0.915 158 E CA -0.799 55.714 56.400 0.188 0.000 0.784 158 E CB 1.877 31.637 29.700 0.100 0.000 1.251 158 E HN 0.597 nan 8.360 nan 0.000 0.407 159 Y N 5.107 125.476 120.300 0.115 0.000 2.359 159 Y HA 0.491 5.042 4.550 0.000 0.000 0.330 159 Y C -1.610 174.380 175.900 0.149 0.000 1.143 159 Y CA -0.293 57.862 58.100 0.092 0.000 1.318 159 Y CB 0.490 38.970 38.460 0.033 0.000 1.234 159 Y HN 0.468 nan 8.280 nan 0.000 0.522 160 F N 8.549 128.005 119.950 -0.823 0.000 2.683 160 F HA 0.367 4.894 4.527 -0.000 0.000 0.333 160 F C -2.794 172.673 175.800 -0.555 0.000 1.160 160 F CA -2.363 55.121 58.000 -0.861 0.000 1.099 160 F CB 1.744 40.406 39.000 -0.563 0.000 1.344 160 F HN 0.417 nan 8.300 nan 0.000 0.534 161 P HA 0.148 nan 4.420 nan 0.000 0.244 161 P C 1.264 178.363 177.300 -0.335 0.000 1.723 161 P CA 0.429 63.242 63.100 -0.480 0.000 1.110 161 P CB -0.140 31.456 31.700 -0.173 0.000 1.972 162 I N 1.353 121.838 120.570 -0.142 0.000 2.151 162 I HA -0.254 3.917 4.170 0.001 0.000 0.243 162 I C 1.869 178.275 176.117 0.482 0.000 1.080 162 I CA 1.619 63.054 61.300 0.224 0.000 1.339 162 I CB -0.544 37.588 38.000 0.220 0.000 1.039 162 I HN 0.238 nan 8.210 nan 0.000 0.409 163 E N 0.544 120.899 120.200 0.259 0.000 2.482 163 E HA -0.168 4.182 4.350 0.001 0.000 0.200 163 E C 1.520 178.055 176.600 -0.108 0.000 1.147 163 E CA 0.134 56.554 56.400 0.033 0.000 0.912 163 E CB -0.071 29.666 29.700 0.061 0.000 0.938 163 E HN 0.577 nan 8.360 nan 0.000 0.519 164 Q N -0.548 119.222 119.800 -0.049 0.000 2.392 164 Q HA -0.066 4.274 4.340 0.001 0.000 0.203 164 Q C 1.394 176.936 176.000 -0.762 0.000 0.917 164 Q CA 0.014 55.457 55.803 -0.600 0.000 0.939 164 Q CB 0.146 28.483 28.738 -0.669 0.000 1.063 164 Q HN 0.506 nan 8.270 nan 0.000 0.516 165 Y N -0.048 120.159 120.300 -0.155 0.000 2.228 165 Y HA -0.275 4.275 4.550 0.000 0.000 0.285 165 Y C 1.803 177.587 175.900 -0.193 0.000 1.178 165 Y CA 1.342 59.397 58.100 -0.076 0.000 1.202 165 Y CB -0.556 38.115 38.460 0.352 0.000 0.974 165 Y HN -0.134 nan 8.280 nan 0.000 0.527 166 K N 1.296 121.490 120.400 -0.343 0.000 2.026 166 K HA -0.119 4.201 4.320 0.001 0.000 0.208 166 K C 2.089 178.553 176.600 -0.227 0.000 1.048 166 K CA 1.999 58.184 56.287 -0.169 0.000 0.929 166 K CB -0.382 31.944 32.500 -0.290 0.000 0.713 166 K HN 0.693 nan 8.250 nan 0.000 0.439 167 I N -2.087 118.055 120.570 -0.714 0.000 3.001 167 I HA -0.120 4.051 4.170 0.001 0.000 0.268 167 I C 0.975 176.349 176.117 -1.238 0.000 1.267 167 I CA 1.166 61.639 61.300 -1.378 0.000 1.472 167 I CB -0.232 36.836 38.000 -1.555 0.000 1.089 167 I HN 0.138 nan 8.210 nan 0.000 0.468 168 H N 0.603 119.268 119.070 -0.675 0.000 2.551 168 H HA 0.342 4.898 4.556 0.000 0.000 0.271 168 H C 0.962 176.184 175.328 -0.177 0.000 0.984 168 H CA -0.188 55.559 56.048 -0.501 0.000 1.164 168 H CB 0.060 29.377 29.762 -0.742 0.000 1.437 168 H HN 0.267 nan 8.280 nan 0.000 0.550 169 M N 0.532 120.161 119.600 0.047 0.000 2.228 169 M HA -0.059 4.421 4.480 0.001 0.000 0.303 169 M C 1.555 177.936 176.300 0.136 0.000 1.099 169 M CA 0.390 55.790 55.300 0.167 0.000 1.171 169 M CB 0.049 32.819 32.600 0.284 0.000 1.412 169 M HN 0.210 nan 8.290 nan 0.000 0.447 170 N N 0.627 119.399 118.700 0.119 0.000 2.135 170 N HA -0.159 4.581 4.740 0.001 0.000 0.186 170 N C 0.398 175.972 175.510 0.107 0.000 1.027 170 N CA 1.186 54.291 53.050 0.091 0.000 0.849 170 N CB 0.039 38.562 38.487 0.061 0.000 1.002 170 N HN 0.673 nan 8.380 nan 0.000 0.425 171 D N 0.162 120.630 120.400 0.114 0.000 2.324 171 D HA -0.099 4.541 4.640 0.001 0.000 0.235 171 D C 0.007 176.373 176.300 0.109 0.000 1.095 171 D CA -0.250 53.804 54.000 0.089 0.000 0.871 171 D CB -0.772 40.063 40.800 0.058 0.000 0.906 171 D HN 0.150 nan 8.370 nan 0.000 0.522 172 F N 1.653 121.605 119.950 0.004 0.000 2.538 172 F HA 0.281 4.808 4.527 0.001 0.000 0.371 172 F C -0.053 175.718 175.800 -0.048 0.000 1.087 172 F CA 0.153 58.139 58.000 -0.023 0.000 1.250 172 F CB 0.483 39.446 39.000 -0.061 0.000 1.110 172 F HN -0.108 nan 8.300 nan 0.000 0.570 173 Q N 5.695 124.944 119.800 -0.918 0.000 2.345 173 Q HA 0.420 4.760 4.340 0.001 0.000 0.275 173 Q C -1.130 174.298 176.000 -0.954 0.000 1.063 173 Q CA -1.053 54.331 55.803 -0.698 0.000 0.819 173 Q CB 2.652 31.201 28.738 -0.314 0.000 1.356 173 Q HN 0.667 nan 8.270 nan 0.000 0.418 174 L N 1.015 121.880 121.223 -0.597 0.000 2.473 174 L HA 0.221 4.561 4.340 0.001 0.000 0.268 174 L C 0.214 176.883 176.870 -0.336 0.000 1.215 174 L CA -0.044 54.517 54.840 -0.465 0.000 0.823 174 L CB 0.607 42.404 42.059 -0.436 0.000 1.099 174 L HN 0.593 nan 8.230 nan 0.000 0.483 175 S N 0.707 116.264 115.700 -0.239 0.000 2.576 175 S HA 0.227 4.697 4.470 0.001 0.000 0.276 175 S C -0.101 174.445 174.600 -0.090 0.000 1.339 175 S CA -0.747 57.370 58.200 -0.139 0.000 1.039 175 S CB 1.146 64.302 63.200 -0.072 0.000 0.902 175 S HN 0.310 nan 8.310 nan 0.000 0.516 176 K N 1.922 122.279 120.400 -0.071 0.000 2.107 176 K HA 0.410 4.730 4.320 0.001 0.000 0.251 176 K C -2.646 173.945 176.600 -0.016 0.000 1.012 176 K CA -1.944 54.318 56.287 -0.042 0.000 0.920 176 K CB -0.262 32.210 32.500 -0.047 0.000 1.033 176 K HN 0.248 nan 8.250 nan 0.000 0.478 177 P HA 0.013 nan 4.420 nan 0.000 0.264 177 P C -1.010 176.282 177.300 -0.012 0.000 1.183 177 P CA 0.342 63.443 63.100 0.001 0.000 0.763 177 P CB 0.548 32.249 31.700 0.001 0.000 0.807 178 T N 3.067 117.612 114.554 -0.014 0.000 2.876 178 T HA 0.271 4.621 4.350 0.001 0.000 0.289 178 T C -0.289 174.397 174.700 -0.023 0.000 1.014 178 T CA -0.981 61.105 62.100 -0.023 0.000 0.986 178 T CB 1.353 70.202 68.868 -0.030 0.000 1.021 178 T HN 0.169 nan 8.240 nan 0.000 0.458 179 K N 2.908 123.292 120.400 -0.025 0.000 2.447 179 K HA 0.108 4.429 4.320 0.001 0.000 0.281 179 K C 0.131 176.715 176.600 -0.027 0.000 1.031 179 K CA -0.210 56.063 56.287 -0.024 0.000 1.019 179 K CB 0.451 32.937 32.500 -0.023 0.000 0.918 179 K HN 0.314 nan 8.250 nan 0.000 0.476 180 K N 1.827 122.212 120.400 -0.024 0.000 2.218 180 K HA 0.084 4.404 4.320 0.001 0.000 0.276 180 K C 1.049 177.634 176.600 -0.026 0.000 1.022 180 K CA -0.040 56.231 56.287 -0.026 0.000 0.946 180 K CB 1.166 33.652 32.500 -0.024 0.000 1.000 180 K HN 0.695 nan 8.250 nan 0.000 0.468 181 T N -1.670 112.867 114.554 -0.029 0.000 3.087 181 T HA 0.335 4.686 4.350 0.001 0.000 0.283 181 T C 0.455 175.138 174.700 -0.027 0.000 0.956 181 T CA -0.282 61.801 62.100 -0.027 0.000 0.894 181 T CB 0.073 68.923 68.868 -0.031 0.000 1.160 181 T HN 0.330 nan 8.240 nan 0.000 0.532 182 L N 0.618 121.824 121.223 -0.028 0.000 2.415 182 L HA 0.566 4.907 4.340 0.001 0.000 0.256 182 L C -0.171 176.684 176.870 -0.026 0.000 1.010 182 L CA -1.069 53.754 54.840 -0.027 0.000 0.826 182 L CB 2.309 44.351 42.059 -0.028 0.000 1.405 182 L HN -0.184 nan 8.230 nan 0.000 0.410 183 D N 0.029 120.413 120.400 -0.026 0.000 2.262 183 D HA 0.137 4.777 4.640 0.001 0.000 0.212 183 D C 0.082 176.365 176.300 -0.028 0.000 0.964 183 D CA 1.144 55.128 54.000 -0.025 0.000 0.875 183 D CB 1.039 41.826 40.800 -0.022 0.000 0.996 183 D HN 0.092 nan 8.370 nan 0.000 0.497 184 V N 0.860 120.757 119.914 -0.028 0.000 2.971 184 V HA 0.500 4.620 4.120 0.001 0.000 0.309 184 V C -0.719 175.365 176.094 -0.017 0.000 1.130 184 V CA -0.921 61.362 62.300 -0.029 0.000 0.964 184 V CB 3.310 35.114 31.823 -0.031 0.000 1.029 184 V HN -0.049 nan 8.190 nan 0.000 0.427 185 I N 2.366 122.937 120.570 0.002 0.000 2.913 185 I HA 0.704 4.874 4.170 0.001 0.000 0.302 185 I C -2.362 173.793 176.117 0.064 0.000 1.246 185 I CA -0.703 60.631 61.300 0.056 0.000 1.010 185 I CB 2.648 40.713 38.000 0.109 0.000 1.259 185 I HN 0.788 nan 8.210 nan 0.000 0.434 186 Y N 4.605 124.805 120.300 -0.166 0.000 2.442 186 Y HA 0.712 5.262 4.550 0.000 0.000 0.330 186 Y C -0.795 174.585 175.900 -0.866 0.000 1.100 186 Y CA -0.532 57.296 58.100 -0.454 0.000 1.034 186 Y CB 2.049 40.123 38.460 -0.642 0.000 1.285 186 Y HN 0.573 nan 8.280 nan 0.000 0.440 187 G N 2.004 109.836 108.800 -1.614 0.000 2.452 187 G HA2 0.703 4.664 3.960 0.001 0.000 0.324 187 G HA3 0.703 4.664 3.960 0.001 0.000 0.324 187 G C -0.559 173.659 174.900 -1.136 0.000 1.214 187 G CA -0.404 43.478 45.100 -2.029 0.000 0.947 187 G HN 1.403 nan 8.290 nan 0.000 0.478 188 G N -0.345 108.193 108.800 -0.437 0.000 2.343 188 G HA2 0.569 4.530 3.960 0.001 0.000 0.289 188 G HA3 0.569 4.530 3.960 0.001 0.000 0.289 188 G C -0.312 174.785 174.900 0.328 0.000 1.295 188 G CA 0.317 45.394 45.100 -0.038 0.000 0.869 188 G HN 1.647 nan 8.290 nan 0.000 0.522 189 S N -1.298 114.588 115.700 0.310 0.000 2.767 189 S HA 0.678 5.149 4.470 0.001 0.000 0.300 189 S C 0.801 175.650 174.600 0.416 0.000 1.123 189 S CA -0.167 58.231 58.200 0.330 0.000 0.992 189 S CB 1.605 64.933 63.200 0.212 0.000 1.138 189 S HN 1.293 nan 8.310 nan 0.000 0.550 190 F N 1.633 121.670 119.950 0.145 0.000 2.502 190 F HA 0.259 4.786 4.527 0.001 0.000 0.298 190 F C 1.454 177.261 175.800 0.013 0.000 1.111 190 F CA 0.394 58.419 58.000 0.041 0.000 1.445 190 F CB -0.742 38.200 39.000 -0.097 0.000 1.081 190 F HN 0.717 nan 8.300 nan 0.000 0.558 191 R N 0.588 121.092 120.500 0.007 0.000 3.387 191 R HA -0.249 4.091 4.340 0.001 0.000 0.254 191 R C 0.617 176.759 176.300 -0.264 0.000 1.006 191 R CA 0.613 56.649 56.100 -0.108 0.000 0.677 191 R CB -2.438 27.790 30.300 -0.121 0.000 1.063 191 R HN 0.344 nan 8.270 nan 0.000 0.453 192 S N -2.295 113.271 115.700 -0.224 0.000 3.473 192 S HA -0.250 4.221 4.470 0.001 0.000 0.339 192 S C 1.191 175.489 174.600 -0.504 0.000 1.148 192 S CA 1.731 59.799 58.200 -0.221 0.000 0.969 192 S CB -1.269 61.875 63.200 -0.094 0.000 0.936 192 S HN 1.259 nan 8.310 nan 0.000 0.530 193 G N -0.040 108.012 108.800 -1.245 0.000 2.162 193 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 193 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 193 G C 0.518 175.118 174.900 -0.499 0.000 0.976 193 G CA 0.543 45.013 45.100 -1.051 0.000 0.655 193 G HN 0.548 nan 8.290 nan 0.000 0.533 194 Q N -0.683 118.870 119.800 -0.411 0.000 2.500 194 Q HA 0.051 4.392 4.340 0.001 0.000 0.213 194 Q C 2.225 178.073 176.000 -0.252 0.000 0.974 194 Q CA 1.107 56.749 55.803 -0.268 0.000 0.918 194 Q CB 0.049 28.639 28.738 -0.246 0.000 0.980 194 Q HN 0.787 nan 8.270 nan 0.000 0.505 195 R N -0.962 119.363 120.500 -0.291 0.000 2.566 195 R HA 0.141 4.482 4.340 0.001 0.000 0.388 195 R C 1.190 177.362 176.300 -0.214 0.000 0.989 195 R CA -0.128 55.844 56.100 -0.213 0.000 1.164 195 R CB 0.462 30.674 30.300 -0.148 0.000 1.459 195 R HN 0.164 nan 8.270 nan 0.000 0.553 196 E N 1.127 121.150 120.200 -0.295 0.000 2.147 196 E HA -0.245 4.105 4.350 0.001 0.000 0.199 196 E C 1.625 178.032 176.600 -0.321 0.000 1.005 196 E CA 1.720 58.005 56.400 -0.191 0.000 0.810 196 E CB 0.128 29.769 29.700 -0.099 0.000 0.736 196 E HN 0.153 nan 8.360 nan 0.000 0.460 197 S N -0.455 114.824 115.700 -0.701 0.000 2.383 197 S HA -0.097 4.373 4.470 0.001 0.000 0.227 197 S C 1.770 176.166 174.600 -0.340 0.000 1.026 197 S CA 0.888 58.601 58.200 -0.811 0.000 0.981 197 S CB 0.014 62.667 63.200 -0.911 0.000 0.818 197 S HN 0.110 nan 8.310 nan 0.000 0.472 198 K N 0.835 121.114 120.400 -0.202 0.000 2.167 198 K HA 0.157 4.477 4.320 0.001 0.000 0.203 198 K C 2.050 178.666 176.600 0.027 0.000 1.052 198 K CA 0.921 57.187 56.287 -0.036 0.000 0.956 198 K CB -0.492 32.042 32.500 0.057 0.000 0.735 198 K HN 0.488 nan 8.250 nan 0.000 0.451 199 M N 0.204 119.809 119.600 0.009 0.000 2.132 199 M HA -0.127 4.354 4.480 0.001 0.000 0.263 199 M C 2.209 178.622 176.300 0.189 0.000 1.065 199 M CA 1.143 56.515 55.300 0.119 0.000 1.122 199 M CB -0.337 32.510 32.600 0.412 0.000 1.365 199 M HN -0.200 nan 8.290 nan 0.000 0.411 200 V N 0.481 120.377 119.914 -0.030 0.000 2.295 200 V HA -0.256 3.864 4.120 0.001 0.000 0.246 200 V C 2.301 178.388 176.094 -0.011 0.000 1.049 200 V CA 2.260 64.437 62.300 -0.205 0.000 1.024 200 V CB -0.738 30.937 31.823 -0.247 0.000 0.648 200 V HN 0.467 nan 8.190 nan 0.000 0.447 201 E N 0.500 120.607 120.200 -0.155 0.000 2.038 201 E HA -0.224 4.127 4.350 0.001 0.000 0.195 201 E C 1.717 178.086 176.600 -0.384 0.000 1.000 201 E CA 2.102 58.285 56.400 -0.362 0.000 0.803 201 E CB -0.313 28.969 29.700 -0.697 0.000 0.750 201 E HN 0.576 nan 8.360 nan 0.000 0.448 202 F N -0.759 119.195 119.950 0.007 0.000 2.754 202 F HA 0.256 4.783 4.527 0.000 0.000 0.297 202 F C 1.512 177.297 175.800 -0.024 0.000 1.122 202 F CA 0.327 58.314 58.000 -0.021 0.000 1.400 202 F CB 0.337 39.293 39.000 -0.073 0.000 1.117 202 F HN 0.020 nan 8.300 nan 0.000 0.587 203 L N -2.549 118.774 121.223 0.167 0.000 2.840 203 L HA 0.265 4.606 4.340 0.001 0.000 0.249 203 L C -0.420 176.412 176.870 -0.063 0.000 1.119 203 L CA 0.018 54.878 54.840 0.033 0.000 0.930 203 L CB 0.135 42.163 42.059 -0.051 0.000 1.295 203 L HN -0.209 nan 8.230 nan 0.000 0.534 204 F N 0.477 120.367 119.950 -0.101 0.000 2.432 204 F HA 0.334 4.861 4.527 0.001 0.000 0.329 204 F C 0.646 176.442 175.800 -0.008 0.000 1.076 204 F CA -1.307 56.638 58.000 -0.093 0.000 1.018 204 F CB 0.627 39.552 39.000 -0.125 0.000 1.201 204 F HN -0.029 nan 8.300 nan 0.000 0.489 205 D N 0.455 120.971 120.400 0.193 0.000 2.686 205 D HA -0.182 4.459 4.640 0.001 0.000 0.235 205 D C 1.203 177.553 176.300 0.084 0.000 1.160 205 D CA 1.335 55.423 54.000 0.147 0.000 0.645 205 D CB -0.920 39.989 40.800 0.182 0.000 1.039 205 D HN 0.771 nan 8.370 nan 0.000 0.423 206 T N -4.871 109.712 114.554 0.050 0.000 3.015 206 T HA 0.388 4.738 4.350 0.001 0.000 0.250 206 T C 1.735 176.448 174.700 0.023 0.000 1.057 206 T CA 1.101 63.222 62.100 0.035 0.000 1.066 206 T CB 1.075 69.960 68.868 0.029 0.000 0.959 206 T HN 0.585 nan 8.240 nan 0.000 0.488 207 G N 1.434 110.244 108.800 0.016 0.000 2.225 207 G HA2 -0.207 3.753 3.960 0.001 0.000 0.254 207 G HA3 -0.207 3.753 3.960 0.001 0.000 0.254 207 G C -0.031 174.868 174.900 -0.001 0.000 0.988 207 G CA 0.304 45.410 45.100 0.010 0.000 0.625 207 G HN 0.641 nan 8.290 nan 0.000 0.527 208 L N 0.268 121.487 121.223 -0.006 0.000 2.431 208 L HA 0.481 4.821 4.340 0.001 0.000 0.260 208 L C 0.312 177.165 176.870 -0.028 0.000 1.098 208 L CA -1.139 53.693 54.840 -0.014 0.000 0.800 208 L CB 0.520 42.573 42.059 -0.011 0.000 1.210 208 L HN -0.056 nan 8.230 nan 0.000 0.465 209 N N 2.251 120.933 118.700 -0.029 0.000 2.482 209 N HA 0.370 5.111 4.740 0.001 0.000 0.242 209 N C -0.749 174.732 175.510 -0.049 0.000 1.100 209 N CA 0.120 53.148 53.050 -0.038 0.000 0.946 209 N CB 0.445 38.914 38.487 -0.029 0.000 1.227 209 N HN 0.371 nan 8.380 nan 0.000 0.508 210 I N 0.603 121.127 120.570 -0.075 0.000 2.525 210 I HA 0.344 4.515 4.170 0.001 0.000 0.301 210 I C 0.367 176.417 176.117 -0.112 0.000 0.992 210 I CA -0.730 60.514 61.300 -0.093 0.000 1.162 210 I CB 2.040 39.964 38.000 -0.127 0.000 1.332 210 I HN 0.252 nan 8.210 nan 0.000 0.458 211 E N 4.167 124.322 120.200 -0.075 0.000 2.272 211 E HA 0.370 4.721 4.350 0.001 0.000 0.269 211 E C -1.904 174.704 176.600 0.014 0.000 0.877 211 E CA -0.589 55.785 56.400 -0.043 0.000 0.755 211 E CB 2.175 31.892 29.700 0.027 0.000 1.192 211 E HN 0.402 nan 8.360 nan 0.000 0.422 212 F N 6.859 126.640 119.950 -0.281 0.000 2.434 212 F HA 0.361 4.888 4.527 0.000 0.000 0.367 212 F C -1.312 174.429 175.800 -0.098 0.000 1.093 212 F CA -1.506 56.313 58.000 -0.301 0.000 1.085 212 F CB 0.021 38.499 39.000 -0.869 0.000 1.322 212 F HN 0.392 nan 8.300 nan 0.000 0.452 213 F N 2.679 122.793 119.950 0.274 0.000 2.375 213 F HA 0.959 5.486 4.527 0.001 0.000 0.317 213 F C 0.513 176.529 175.800 0.361 0.000 1.124 213 F CA -0.480 57.660 58.000 0.234 0.000 1.050 213 F CB 0.092 39.153 39.000 0.101 0.000 1.314 213 F HN 0.791 nan 8.300 nan 0.000 0.511 214 G N 1.073 110.102 108.800 0.381 0.000 2.409 214 G HA2 -0.184 3.777 3.960 0.001 0.000 0.421 214 G HA3 -0.184 3.777 3.960 0.001 0.000 0.421 214 G C -0.407 174.646 174.900 0.255 0.000 1.259 214 G CA -0.303 44.950 45.100 0.254 0.000 1.011 214 G HN 0.769 nan 8.290 nan 0.000 0.497 215 N N 0.826 119.657 118.700 0.218 0.000 2.412 215 N HA 0.357 5.097 4.740 0.001 0.000 0.184 215 N C 1.232 176.833 175.510 0.151 0.000 1.101 215 N CA 0.985 54.136 53.050 0.169 0.000 0.881 215 N CB 0.114 38.686 38.487 0.142 0.000 0.969 215 N HN 1.056 nan 8.380 nan 0.000 0.459 216 A N 0.987 123.925 122.820 0.198 0.000 2.445 216 A HA 0.351 4.671 4.320 0.001 0.000 0.242 216 A C 0.334 177.890 177.584 -0.047 0.000 1.075 216 A CA 0.049 52.153 52.037 0.112 0.000 0.777 216 A CB 0.380 19.417 19.000 0.063 0.000 1.013 216 A HN 0.187 nan 8.150 nan 0.000 0.493 217 R N 0.710 121.045 120.500 -0.276 0.000 2.670 217 R HA 0.277 4.618 4.340 0.001 0.000 0.289 217 R C 0.670 176.444 176.300 -0.876 0.000 0.965 217 R CA -0.598 55.166 56.100 -0.561 0.000 0.899 217 R CB 1.642 31.762 30.300 -0.300 0.000 1.173 217 R HN 0.981 nan 8.270 nan 0.000 0.456 218 E N 2.541 121.919 120.200 -1.370 0.000 2.097 218 E HA -0.279 4.071 4.350 0.001 0.000 0.196 218 E C 0.994 177.497 176.600 -0.161 0.000 1.000 218 E CA 2.080 57.885 56.400 -0.991 0.000 0.804 218 E CB 0.210 29.552 29.700 -0.596 0.000 0.740 218 E HN 0.509 nan 8.360 nan 0.000 0.454 219 K N 0.021 120.346 120.400 -0.124 0.000 2.574 219 K HA -0.112 4.208 4.320 0.001 0.000 0.193 219 K C 1.683 178.258 176.600 -0.042 0.000 1.035 219 K CA 1.103 57.398 56.287 0.014 0.000 0.982 219 K CB 0.084 32.564 32.500 -0.033 0.000 0.795 219 K HN 0.204 nan 8.250 nan 0.000 0.491 220 Q N 0.070 119.748 119.800 -0.204 0.000 2.389 220 Q HA 0.054 4.395 4.340 0.001 0.000 0.204 220 Q C -0.457 175.203 176.000 -0.568 0.000 0.944 220 Q CA 0.329 55.746 55.803 -0.643 0.000 0.908 220 Q CB 0.139 27.989 28.738 -1.481 0.000 1.002 220 Q HN 0.331 nan 8.270 nan 0.000 0.493 221 F N 1.900 121.752 119.950 -0.162 0.000 2.451 221 F HA 0.170 4.697 4.527 0.001 0.000 0.356 221 F C 0.878 176.883 175.800 0.341 0.000 1.178 221 F CA -0.245 57.852 58.000 0.162 0.000 1.210 221 F CB 0.223 39.272 39.000 0.082 0.000 1.504 221 F HN -0.035 nan 8.300 nan 0.000 0.598 222 K N -0.606 119.970 120.400 0.295 0.000 2.501 222 K HA 0.141 4.462 4.320 0.001 0.000 0.204 222 K C 0.114 176.780 176.600 0.110 0.000 1.067 222 K CA -0.474 55.919 56.287 0.177 0.000 1.060 222 K CB 0.297 32.848 32.500 0.085 0.000 0.873 222 K HN 0.169 nan 8.250 nan 0.000 0.540 223 N N 3.693 122.487 118.700 0.157 0.000 2.431 223 N HA 0.055 4.796 4.740 0.001 0.000 0.265 223 N C -1.413 174.070 175.510 -0.045 0.000 1.184 223 N CA -1.821 51.255 53.050 0.043 0.000 0.943 223 N CB 1.204 39.742 38.487 0.086 0.000 1.080 223 N HN 0.043 nan 8.380 nan 0.000 0.477 224 P HA -0.168 nan 4.420 nan 0.000 0.221 224 P C 0.901 178.095 177.300 -0.177 0.000 1.145 224 P CA 1.048 64.083 63.100 -0.109 0.000 0.795 224 P CB 0.423 32.065 31.700 -0.097 0.000 0.775 225 K N -0.469 119.714 120.400 -0.362 0.000 2.283 225 K HA -0.118 4.203 4.320 0.001 0.000 0.202 225 K C 0.060 176.347 176.600 -0.523 0.000 1.048 225 K CA 0.934 56.887 56.287 -0.556 0.000 0.948 225 K CB -0.073 31.879 32.500 -0.914 0.000 0.742 225 K HN 0.154 nan 8.250 nan 0.000 0.458 226 Y N 1.214 121.538 120.300 0.039 0.000 2.470 226 Y HA 0.335 4.885 4.550 0.000 0.000 0.352 226 Y C -2.448 173.512 175.900 0.100 0.000 0.967 226 Y CA -3.597 54.532 58.100 0.049 0.000 1.121 226 Y CB 0.087 38.575 38.460 0.046 0.000 1.149 226 Y HN 0.027 nan 8.280 nan 0.000 0.641 227 P HA 0.055 nan 4.420 nan 0.000 0.270 227 P C -0.190 177.242 177.300 0.220 0.000 1.223 227 P CA 0.307 63.462 63.100 0.092 0.000 0.785 227 P CB 1.435 33.132 31.700 -0.004 0.000 0.923 228 W N -0.548 120.778 121.300 0.044 0.000 3.025 228 W HA 0.446 5.107 4.660 0.000 0.000 0.343 228 W C -1.059 175.525 176.519 0.108 0.000 1.246 228 W CA -0.815 56.587 57.345 0.095 0.000 1.178 228 W CB 0.841 30.395 29.460 0.156 0.000 1.463 228 W HN 0.185 nan 8.180 nan 0.000 0.578 229 T N 0.279 115.109 114.554 0.461 0.000 3.176 229 T HA 0.088 4.438 4.350 0.001 0.000 0.259 229 T C -0.076 174.899 174.700 0.458 0.000 0.978 229 T CA 0.384 62.641 62.100 0.260 0.000 1.050 229 T CB 0.269 69.220 68.868 0.137 0.000 1.136 229 T HN 0.069 nan 8.240 nan 0.000 0.465 230 K N 2.418 123.080 120.400 0.437 0.000 2.367 230 K HA 0.778 5.098 4.320 0.001 0.000 0.263 230 K C -0.682 176.035 176.600 0.195 0.000 1.000 230 K CA -0.294 56.167 56.287 0.291 0.000 0.891 230 K CB 1.568 34.156 32.500 0.146 0.000 1.117 230 K HN 0.316 nan 8.250 nan 0.000 0.443 231 A N 4.932 127.768 122.820 0.027 0.000 2.279 231 A HA 0.678 4.998 4.320 0.001 0.000 0.303 231 A C -2.038 175.228 177.584 -0.530 0.000 1.108 231 A CA -1.273 50.408 52.037 -0.593 0.000 0.830 231 A CB 0.091 18.611 19.000 -0.799 0.000 1.106 231 A HN 0.438 nan 8.150 nan 0.000 0.493 232 P HA 0.261 nan 4.420 nan 0.000 0.277 232 P C -0.612 176.460 177.300 -0.381 0.000 1.276 232 P CA -0.310 62.473 63.100 -0.528 0.000 0.788 232 P CB 0.487 31.817 31.700 -0.618 0.000 1.114 233 V N 1.155 120.921 119.914 -0.246 0.000 2.427 233 V HA 0.066 4.187 4.120 0.001 0.000 0.268 233 V C 0.255 176.259 176.094 -0.149 0.000 1.046 233 V CA 0.172 62.402 62.300 -0.117 0.000 0.970 233 V CB -1.218 30.572 31.823 -0.055 0.000 1.001 233 V HN 0.297 nan 8.190 nan 0.000 0.476 234 F N 4.261 124.168 119.950 -0.072 0.000 2.413 234 F HA 0.401 4.928 4.527 0.000 0.000 0.359 234 F C 1.035 176.849 175.800 0.024 0.000 1.122 234 F CA -0.235 57.742 58.000 -0.038 0.000 1.160 234 F CB 1.121 40.046 39.000 -0.126 0.000 1.146 234 F HN 0.552 nan 8.300 nan 0.000 0.514 235 T N 0.379 115.057 114.554 0.206 0.000 2.918 235 T HA 0.747 5.098 4.350 0.001 0.000 0.286 235 T C 0.593 175.434 174.700 0.235 0.000 1.026 235 T CA -0.816 61.392 62.100 0.181 0.000 1.031 235 T CB 1.678 70.630 68.868 0.140 0.000 1.046 235 T HN 0.593 nan 8.240 nan 0.000 0.479 236 G N 1.054 109.964 108.800 0.183 0.000 2.479 236 G HA2 0.397 4.357 3.960 0.001 0.000 0.275 236 G HA3 0.397 4.357 3.960 0.001 0.000 0.275 236 G C -0.146 174.897 174.900 0.239 0.000 1.421 236 G CA -0.962 44.251 45.100 0.188 0.000 1.059 236 G HN 1.081 nan 8.290 nan 0.000 0.535 237 K N -1.021 119.501 120.400 0.203 0.000 2.126 237 K HA 0.581 4.902 4.320 0.001 0.000 0.257 237 K C -0.107 176.611 176.600 0.196 0.000 1.007 237 K CA -0.452 55.974 56.287 0.232 0.000 0.928 237 K CB 1.490 34.100 32.500 0.182 0.000 1.013 237 K HN 0.584 nan 8.250 nan 0.000 0.473 238 I N -3.047 117.655 120.570 0.221 0.000 2.934 238 I HA 0.461 4.632 4.170 0.001 0.000 0.306 238 I C -2.797 173.419 176.117 0.166 0.000 1.110 238 I CA -3.240 58.146 61.300 0.143 0.000 1.019 238 I CB 1.804 39.842 38.000 0.062 0.000 1.227 238 I HN 0.402 nan 8.210 nan 0.000 0.434 239 P HA 0.107 nan 4.420 nan 0.000 0.266 239 P C 0.593 178.028 177.300 0.225 0.000 1.193 239 P CA -0.223 62.992 63.100 0.193 0.000 0.770 239 P CB 0.576 32.366 31.700 0.150 0.000 0.836 240 M N 3.076 122.864 119.600 0.314 0.000 2.213 240 M HA -0.188 4.293 4.480 0.001 0.000 0.263 240 M C 1.432 177.932 176.300 0.333 0.000 1.062 240 M CA 1.778 57.275 55.300 0.328 0.000 1.105 240 M CB -0.338 32.503 32.600 0.401 0.000 1.385 240 M HN 0.350 nan 8.290 nan 0.000 0.417 241 N N -0.151 118.764 118.700 0.360 0.000 2.573 241 N HA -0.157 4.583 4.740 0.001 0.000 0.187 241 N C 0.999 176.568 175.510 0.098 0.000 1.107 241 N CA 0.939 54.133 53.050 0.240 0.000 0.918 241 N CB -0.174 38.276 38.487 -0.062 0.000 0.966 241 N HN 0.431 nan 8.380 nan 0.000 0.448 242 M N -0.134 119.515 119.600 0.081 0.000 2.331 242 M HA 0.154 4.634 4.480 0.001 0.000 0.266 242 M C 1.772 178.072 176.300 0.001 0.000 1.055 242 M CA -0.123 55.185 55.300 0.014 0.000 1.048 242 M CB -0.012 32.579 32.600 -0.014 0.000 1.460 242 M HN -0.125 nan 8.290 nan 0.000 0.519 243 V N 0.606 120.561 119.914 0.068 0.000 2.233 243 V HA -0.349 3.771 4.120 0.001 0.000 0.252 243 V C 2.389 178.502 176.094 0.031 0.000 1.063 243 V CA 2.505 64.862 62.300 0.096 0.000 1.032 243 V CB -1.033 30.895 31.823 0.175 0.000 0.645 243 V HN 0.437 nan 8.190 nan 0.000 0.446 244 S N -1.173 114.544 115.700 0.028 0.000 2.400 244 S HA -0.194 4.276 4.470 0.001 0.000 0.232 244 S C 1.913 176.490 174.600 -0.038 0.000 1.025 244 S CA 1.301 59.503 58.200 0.003 0.000 0.993 244 S CB -0.314 62.884 63.200 -0.004 0.000 0.808 244 S HN 0.616 nan 8.310 nan 0.000 0.478 245 E N 0.934 121.097 120.200 -0.062 0.000 2.152 245 E HA -0.036 4.314 4.350 0.001 0.000 0.192 245 E C 2.022 178.549 176.600 -0.120 0.000 0.983 245 E CA 0.704 57.054 56.400 -0.084 0.000 0.818 245 E CB -0.201 29.449 29.700 -0.084 0.000 0.758 245 E HN 0.255 nan 8.360 nan 0.000 0.467 246 K N 1.542 121.832 120.400 -0.184 0.000 2.026 246 K HA -0.068 4.253 4.320 0.001 0.000 0.208 246 K C 1.664 178.114 176.600 -0.251 0.000 1.048 246 K CA 1.169 57.250 56.287 -0.343 0.000 0.929 246 K CB -0.232 31.826 32.500 -0.736 0.000 0.713 246 K HN -0.027 nan 8.250 nan 0.000 0.439 247 N N 0.260 118.888 118.700 -0.120 0.000 2.149 247 N HA -0.115 4.625 4.740 0.001 0.000 0.188 247 N C 1.507 176.997 175.510 -0.034 0.000 1.019 247 N CA 1.431 54.473 53.050 -0.014 0.000 0.857 247 N CB -0.383 38.123 38.487 0.032 0.000 0.997 247 N HN 0.129 nan 8.380 nan 0.000 0.426 248 S N 1.318 116.991 115.700 -0.045 0.000 2.528 248 S HA -0.087 4.384 4.470 0.001 0.000 0.244 248 S C 1.637 176.210 174.600 -0.045 0.000 0.982 248 S CA 0.641 58.820 58.200 -0.035 0.000 0.953 248 S CB -0.122 63.056 63.200 -0.037 0.000 0.754 248 S HN 0.450 nan 8.310 nan 0.000 0.529 249 Q N 0.227 119.989 119.800 -0.064 0.000 2.378 249 Q HA 0.205 4.545 4.340 0.001 0.000 0.205 249 Q C 0.760 176.733 176.000 -0.044 0.000 0.954 249 Q CA 0.542 56.309 55.803 -0.061 0.000 0.901 249 Q CB 0.031 28.718 28.738 -0.085 0.000 0.981 249 Q HN 0.541 nan 8.270 nan 0.000 0.483 250 A N 0.199 122.997 122.820 -0.036 0.000 2.299 250 A HA 0.347 4.667 4.320 0.001 0.000 0.332 250 A C 0.735 178.302 177.584 -0.030 0.000 1.131 250 A CA -0.607 51.413 52.037 -0.029 0.000 0.844 250 A CB 0.756 19.744 19.000 -0.021 0.000 1.251 250 A HN 0.022 nan 8.150 nan 0.000 0.486 251 I N 0.047 120.598 120.570 -0.032 0.000 2.315 251 I HA -0.011 4.160 4.170 0.001 0.000 0.248 251 I C 1.324 177.412 176.117 -0.048 0.000 1.117 251 I CA 2.025 63.303 61.300 -0.038 0.000 1.404 251 I CB -1.352 36.626 38.000 -0.037 0.000 1.071 251 I HN 0.676 nan 8.210 nan 0.000 0.419 252 A N -0.156 122.636 122.820 -0.047 0.000 2.527 252 A HA 0.851 5.171 4.320 0.001 0.000 0.293 252 A C -1.076 176.479 177.584 -0.049 0.000 1.117 252 A CA -0.154 51.848 52.037 -0.058 0.000 0.723 252 A CB 1.738 20.694 19.000 -0.074 0.000 1.313 252 A HN 0.135 nan 8.150 nan 0.000 0.411 253 A N 0.518 123.301 122.820 -0.062 0.000 2.359 253 A HA 0.644 4.965 4.320 0.001 0.000 0.303 253 A C -1.015 176.509 177.584 -0.100 0.000 1.066 253 A CA -0.432 51.571 52.037 -0.057 0.000 0.730 253 A CB 0.929 19.903 19.000 -0.043 0.000 1.211 253 A HN 1.565 nan 8.150 nan 0.000 0.439 254 L N 3.100 124.274 121.223 -0.082 0.000 2.397 254 L HA 0.492 4.833 4.340 0.001 0.000 0.271 254 L C -0.655 176.129 176.870 -0.144 0.000 1.148 254 L CA 0.001 54.757 54.840 -0.140 0.000 0.825 254 L CB 0.515 42.494 42.059 -0.134 0.000 1.117 254 L HN 0.544 nan 8.230 nan 0.000 0.456 255 I N 6.923 127.317 120.570 -0.293 0.000 2.382 255 I HA 0.388 4.558 4.170 0.001 0.000 0.285 255 I C -0.205 175.602 176.117 -0.517 0.000 1.007 255 I CA -0.236 60.811 61.300 -0.423 0.000 1.142 255 I CB 0.860 38.539 38.000 -0.535 0.000 1.289 255 I HN 0.588 nan 8.210 nan 0.000 0.453 256 I N 2.482 122.811 120.570 -0.401 0.000 2.969 256 I HA 1.013 5.183 4.170 0.001 0.000 0.307 256 I C -0.086 175.912 176.117 -0.199 0.000 1.149 256 I CA -0.725 60.405 61.300 -0.283 0.000 1.008 256 I CB 2.581 40.505 38.000 -0.127 0.000 1.232 256 I HN 0.480 nan 8.210 nan 0.000 0.435 257 G N 1.454 110.303 108.800 0.082 0.000 2.866 257 G HA2 0.509 4.470 3.960 0.001 0.000 0.289 257 G HA3 0.509 4.470 3.960 0.001 0.000 0.289 257 G C -1.547 173.343 174.900 -0.017 0.000 1.396 257 G CA -0.480 44.743 45.100 0.204 0.000 0.848 257 G HN 0.612 nan 8.290 nan 0.000 0.515 258 D N -0.562 119.623 120.400 -0.358 0.000 2.398 258 D HA 0.189 4.829 4.640 0.001 0.000 0.264 258 D C 1.426 177.648 176.300 -0.130 0.000 1.263 258 D CA -0.428 53.364 54.000 -0.345 0.000 1.037 258 D CB 1.121 41.560 40.800 -0.602 0.000 1.101 258 D HN 0.420 nan 8.370 nan 0.000 0.551 259 K N -0.229 120.110 120.400 -0.103 0.000 2.097 259 K HA -0.061 4.259 4.320 0.001 0.000 0.206 259 K C 0.603 177.218 176.600 0.024 0.000 1.049 259 K CA 1.074 57.349 56.287 -0.021 0.000 0.933 259 K CB -0.024 32.463 32.500 -0.022 0.000 0.717 259 K HN 0.274 nan 8.250 nan 0.000 0.442 260 N N -0.365 118.351 118.700 0.026 0.000 2.327 260 N HA 0.010 4.751 4.740 0.001 0.000 0.231 260 N C -0.269 175.416 175.510 0.292 0.000 1.130 260 N CA -0.245 52.886 53.050 0.136 0.000 0.845 260 N CB 0.451 39.025 38.487 0.145 0.000 1.073 260 N HN 0.131 nan 8.380 nan 0.000 0.496 261 Y N 0.296 120.563 120.300 -0.055 0.000 2.444 261 Y HA 0.220 4.770 4.550 0.000 0.000 0.252 261 Y C 0.259 176.067 175.900 -0.154 0.000 1.091 261 Y CA -0.580 57.488 58.100 -0.053 0.000 1.276 261 Y CB 0.131 38.574 38.460 -0.028 0.000 1.170 261 Y HN -0.014 nan 8.280 nan 0.000 0.517 262 N N 2.341 121.044 118.700 0.004 0.000 2.452 262 N HA -0.026 4.714 4.740 0.001 0.000 0.266 262 N C -0.308 175.104 175.510 -0.164 0.000 1.209 262 N CA 0.651 53.589 53.050 -0.187 0.000 0.929 262 N CB 0.077 38.545 38.487 -0.031 0.000 1.063 262 N HN 0.173 nan 8.380 nan 0.000 0.472 263 D N 0.424 120.655 120.400 -0.281 0.000 2.708 263 D HA -0.215 4.425 4.640 0.001 0.000 0.236 263 D C 0.426 176.644 176.300 -0.136 0.000 1.146 263 D CA 0.812 54.703 54.000 -0.180 0.000 0.662 263 D CB -0.537 40.199 40.800 -0.106 0.000 1.059 263 D HN 0.675 nan 8.370 nan 0.000 0.428 264 N N -1.384 117.235 118.700 -0.136 0.000 2.228 264 N HA 0.003 4.743 4.740 0.001 0.000 0.299 264 N C -0.663 174.703 175.510 -0.239 0.000 0.829 264 N CA 0.325 53.304 53.050 -0.117 0.000 0.772 264 N CB 0.337 38.877 38.487 0.089 0.000 2.041 264 N HN 0.002 nan 8.380 nan 0.000 1.019 265 F N 1.449 121.237 119.950 -0.270 0.000 2.458 265 F HA 0.599 5.126 4.527 0.000 0.000 0.330 265 F C 0.131 175.794 175.800 -0.228 0.000 1.082 265 F CA -0.732 57.094 58.000 -0.290 0.000 0.995 265 F CB 1.493 40.160 39.000 -0.555 0.000 1.170 265 F HN -0.116 nan 8.300 nan 0.000 0.478 266 I N 2.665 123.240 120.570 0.008 0.000 2.595 266 I HA 0.113 4.283 4.170 0.001 0.000 0.275 266 I C 0.136 176.208 176.117 -0.076 0.000 1.092 266 I CA -0.441 60.827 61.300 -0.052 0.000 1.145 266 I CB 0.674 38.600 38.000 -0.124 0.000 1.276 266 I HN 0.612 nan 8.210 nan 0.000 0.497 267 T N 1.237 115.780 114.554 -0.019 0.000 2.748 267 T HA 0.130 4.480 4.350 0.001 0.000 0.304 267 T C 1.309 175.907 174.700 -0.169 0.000 1.041 267 T CA -0.440 61.625 62.100 -0.058 0.000 1.033 267 T CB 1.438 70.303 68.868 -0.004 0.000 0.995 267 T HN 0.325 nan 8.240 nan 0.000 0.536 268 L N 0.946 122.123 121.223 -0.077 0.000 2.042 268 L HA -0.047 4.294 4.340 0.001 0.000 0.210 268 L C 2.919 179.731 176.870 -0.097 0.000 1.076 268 L CA 2.050 56.850 54.840 -0.067 0.000 0.749 268 L CB -1.105 40.903 42.059 -0.084 0.000 0.893 268 L HN 0.892 nan 8.230 nan 0.000 0.432 269 R N -1.283 119.141 120.500 -0.127 0.000 2.127 269 R HA -0.122 4.218 4.340 0.001 0.000 0.238 269 R C 1.815 177.999 176.300 -0.194 0.000 1.134 269 R CA 1.749 57.758 56.100 -0.152 0.000 0.975 269 R CB -1.362 28.809 30.300 -0.215 0.000 0.865 269 R HN 0.285 nan 8.270 nan 0.000 0.447 270 V N 0.684 120.413 119.914 -0.309 0.000 2.282 270 V HA -0.246 3.874 4.120 0.001 0.000 0.249 270 V C 1.988 177.880 176.094 -0.336 0.000 1.057 270 V CA 2.224 64.269 62.300 -0.424 0.000 1.032 270 V CB -0.677 30.753 31.823 -0.655 0.000 0.645 270 V HN 0.479 nan 8.190 nan 0.000 0.447 271 W N 0.047 121.279 121.300 -0.112 0.000 2.436 271 W HA -0.041 4.619 4.660 0.000 0.000 0.284 271 W C 2.488 178.971 176.519 -0.060 0.000 1.225 271 W CA 0.608 57.884 57.345 -0.116 0.000 1.271 271 W CB -0.197 29.139 29.460 -0.207 0.000 1.114 271 W HN 0.243 nan 8.180 nan 0.000 0.559 272 E N -0.137 120.140 120.200 0.127 0.000 2.106 272 E HA -0.140 4.211 4.350 0.001 0.000 0.192 272 E C 1.937 178.571 176.600 0.057 0.000 0.984 272 E CA 1.656 58.104 56.400 0.080 0.000 0.806 272 E CB -0.418 29.299 29.700 0.027 0.000 0.750 272 E HN 0.175 nan 8.360 nan 0.000 0.458 273 T N 1.331 115.889 114.554 0.006 0.000 2.732 273 T HA -0.111 4.239 4.350 0.001 0.000 0.261 273 T C 1.869 176.596 174.700 0.044 0.000 1.040 273 T CA 0.861 62.954 62.100 -0.011 0.000 1.145 273 T CB -0.168 68.647 68.868 -0.088 0.000 0.866 273 T HN 0.105 nan 8.240 nan 0.000 0.427 274 M N 0.872 120.506 119.600 0.057 0.000 2.267 274 M HA -0.108 4.373 4.480 0.001 0.000 0.263 274 M C 2.204 178.663 176.300 0.266 0.000 1.063 274 M CA 1.412 56.789 55.300 0.129 0.000 1.090 274 M CB -0.188 32.497 32.600 0.142 0.000 1.392 274 M HN 0.319 nan 8.290 nan 0.000 0.422 275 A N -0.427 122.535 122.820 0.236 0.000 2.021 275 A HA 0.016 4.336 4.320 0.001 0.000 0.216 275 A C 1.379 179.049 177.584 0.144 0.000 1.163 275 A CA 0.790 52.952 52.037 0.208 0.000 0.676 275 A CB -0.598 18.531 19.000 0.216 0.000 0.818 275 A HN 0.610 nan 8.150 nan 0.000 0.453 276 S N -0.285 115.498 115.700 0.138 0.000 2.617 276 S HA 0.136 4.607 4.470 0.001 0.000 0.255 276 S C 0.390 175.087 174.600 0.161 0.000 1.318 276 S CA 0.466 58.721 58.200 0.091 0.000 0.978 276 S CB 0.573 63.799 63.200 0.044 0.000 0.961 276 S HN 0.297 nan 8.310 nan 0.000 0.582 277 D N -0.194 120.255 120.400 0.081 0.000 2.319 277 D HA 0.334 4.974 4.640 0.001 0.000 0.230 277 D C 0.148 176.461 176.300 0.022 0.000 1.094 277 D CA 0.077 54.124 54.000 0.078 0.000 0.856 277 D CB -0.313 40.508 40.800 0.035 0.000 0.915 277 D HN 0.764 nan 8.370 nan 0.000 0.517 278 A N 0.192 123.021 122.820 0.015 0.000 2.288 278 A HA 0.499 4.819 4.320 0.001 0.000 0.320 278 A C -0.115 177.450 177.584 -0.031 0.000 1.217 278 A CA -0.669 51.359 52.037 -0.016 0.000 0.840 278 A CB 1.161 20.152 19.000 -0.015 0.000 1.179 278 A HN 0.058 nan 8.150 nan 0.000 0.504 279 V N 4.549 124.429 119.914 -0.056 0.000 2.509 279 V HA -0.039 4.082 4.120 0.001 0.000 0.297 279 V C 0.852 176.917 176.094 -0.049 0.000 1.014 279 V CA 0.490 62.750 62.300 -0.068 0.000 1.127 279 V CB 0.177 31.928 31.823 -0.120 0.000 0.925 279 V HN 0.933 nan 8.190 nan 0.000 0.480 280 M N 7.476 127.082 119.600 0.010 0.000 2.184 280 M HA 0.372 4.852 4.480 0.001 0.000 0.351 280 M C -1.182 175.096 176.300 -0.036 0.000 1.395 280 M CA 0.135 55.422 55.300 -0.021 0.000 1.117 280 M CB 0.203 32.788 32.600 -0.026 0.000 1.708 280 M HN 0.506 nan 8.290 nan 0.000 0.468 281 L N 6.855 127.988 121.223 -0.150 0.000 2.343 281 L HA 0.484 4.824 4.340 0.001 0.000 0.278 281 L C -1.143 175.525 176.870 -0.337 0.000 0.996 281 L CA -0.849 53.854 54.840 -0.228 0.000 0.831 281 L CB 1.651 43.584 42.059 -0.211 0.000 1.232 281 L HN 0.703 nan 8.230 nan 0.000 0.413 282 I N 1.958 122.260 120.570 -0.446 0.000 2.359 282 I HA 0.187 4.357 4.170 0.001 0.000 0.294 282 I C 0.265 176.207 176.117 -0.291 0.000 0.987 282 I CA -0.338 60.708 61.300 -0.425 0.000 1.225 282 I CB 1.146 38.874 38.000 -0.455 0.000 1.366 282 I HN 0.432 nan 8.210 nan 0.000 0.466 283 D N 4.089 124.331 120.400 -0.263 0.000 2.450 283 D HA -0.059 4.582 4.640 0.001 0.000 0.247 283 D C 1.179 177.579 176.300 0.166 0.000 1.162 283 D CA 0.283 54.194 54.000 -0.149 0.000 0.879 283 D CB 0.903 41.654 40.800 -0.083 0.000 1.163 283 D HN 0.564 nan 8.370 nan 0.000 0.472 284 E N 3.128 123.465 120.200 0.229 0.000 2.065 284 E HA -0.284 4.066 4.350 0.001 0.000 0.201 284 E C 1.379 178.147 176.600 0.280 0.000 1.016 284 E CA 1.877 58.476 56.400 0.331 0.000 0.818 284 E CB -0.051 29.811 29.700 0.271 0.000 0.749 284 E HN 0.709 nan 8.360 nan 0.000 0.453 285 E N -1.162 119.174 120.200 0.227 0.000 2.171 285 E HA -0.210 4.140 4.350 0.001 0.000 0.197 285 E C 1.897 178.611 176.600 0.190 0.000 0.997 285 E CA 1.041 57.547 56.400 0.178 0.000 0.810 285 E CB -0.346 29.451 29.700 0.160 0.000 0.738 285 E HN 0.366 nan 8.360 nan 0.000 0.467 286 F N 1.265 121.275 119.950 0.100 0.000 2.216 286 F HA -0.148 4.379 4.527 0.002 0.000 0.300 286 F C 0.714 176.580 175.800 0.110 0.000 1.085 286 F CA 1.318 59.372 58.000 0.090 0.000 1.326 286 F CB 0.432 39.465 39.000 0.054 0.000 1.027 286 F HN -0.194 nan 8.300 nan 0.000 0.497 287 D N -0.547 119.972 120.400 0.197 0.000 2.714 287 D HA 0.102 4.743 4.640 0.001 0.000 0.264 287 D C 0.828 177.242 176.300 0.189 0.000 1.231 287 D CA 0.491 54.571 54.000 0.132 0.000 0.802 287 D CB 0.093 41.087 40.800 0.323 0.000 1.319 287 D HN 0.146 nan 8.370 nan 0.000 0.528 288 T N -0.969 113.626 114.554 0.070 0.000 3.077 288 T HA -0.084 4.267 4.350 0.001 0.000 0.269 288 T C 1.255 175.873 174.700 -0.137 0.000 1.146 288 T CA 0.706 62.808 62.100 0.004 0.000 1.091 288 T CB 0.052 68.910 68.868 -0.016 0.000 0.892 288 T HN 0.030 nan 8.240 nan 0.000 0.533 289 K N 0.206 120.538 120.400 -0.114 0.000 2.374 289 K HA 0.165 4.486 4.320 0.001 0.000 0.202 289 K C -0.041 176.463 176.600 -0.161 0.000 1.040 289 K CA -0.187 55.987 56.287 -0.188 0.000 1.085 289 K CB -0.139 32.297 32.500 -0.107 0.000 0.873 289 K HN 0.694 nan 8.250 nan 0.000 0.539 290 H N -0.046 118.882 119.070 -0.238 0.000 2.791 290 H HA -0.193 4.363 4.556 0.001 0.000 0.302 290 H C 1.400 176.679 175.328 -0.083 0.000 1.198 290 H CA 0.556 56.393 56.048 -0.351 0.000 1.145 290 H CB -0.945 28.456 29.762 -0.602 0.000 1.385 290 H HN 0.191 nan 8.280 nan 0.000 0.409 291 R N 1.068 121.613 120.500 0.076 0.000 2.193 291 R HA -0.084 4.256 4.340 0.001 0.000 0.229 291 R C 1.952 178.283 176.300 0.053 0.000 1.110 291 R CA 1.703 57.826 56.100 0.039 0.000 0.988 291 R CB -0.008 30.290 30.300 -0.003 0.000 0.871 291 R HN 0.550 nan 8.270 nan 0.000 0.458 292 I N -0.037 120.590 120.570 0.095 0.000 2.193 292 I HA -0.088 4.083 4.170 0.001 0.000 0.240 292 I C 0.947 177.058 176.117 -0.010 0.000 1.084 292 I CA 1.041 62.357 61.300 0.027 0.000 1.365 292 I CB 0.175 38.176 38.000 0.001 0.000 1.064 292 I HN 0.082 nan 8.210 nan 0.000 0.410 293 I N 0.058 120.647 120.570 0.032 0.000 2.656 293 I HA 0.129 4.299 4.170 0.001 0.000 0.292 293 I C -0.493 175.650 176.117 0.043 0.000 1.144 293 I CA -0.415 60.841 61.300 -0.074 0.000 1.038 293 I CB 2.063 39.799 38.000 -0.440 0.000 1.244 293 I HN 0.032 nan 8.210 nan 0.000 0.420 294 N N 4.468 123.186 118.700 0.030 0.000 3.111 294 N HA 0.046 4.787 4.740 0.001 0.000 0.302 294 N C -0.915 174.661 175.510 0.111 0.000 1.317 294 N CA 0.018 53.109 53.050 0.068 0.000 1.151 294 N CB 0.101 38.617 38.487 0.047 0.000 1.456 294 N HN 0.372 nan 8.380 nan 0.000 0.547 295 D N 0.077 120.582 120.400 0.176 0.000 2.479 295 D HA 0.176 4.816 4.640 0.001 0.000 0.246 295 D C 0.432 176.952 176.300 0.368 0.000 1.336 295 D CA -0.517 53.657 54.000 0.290 0.000 0.967 295 D CB 1.320 42.394 40.800 0.456 0.000 1.275 295 D HN 0.161 nan 8.370 nan 0.000 0.577 296 A N 4.099 127.052 122.820 0.221 0.000 2.131 296 A HA -0.169 4.151 4.320 0.001 0.000 0.220 296 A C 1.902 179.614 177.584 0.214 0.000 1.158 296 A CA 1.035 53.178 52.037 0.177 0.000 0.665 296 A CB -0.198 18.907 19.000 0.174 0.000 0.795 296 A HN 0.625 nan 8.150 nan 0.000 0.460 297 R N -1.713 118.882 120.500 0.158 0.000 2.193 297 R HA -0.078 4.262 4.340 0.001 0.000 0.229 297 R C 0.763 176.990 176.300 -0.122 0.000 1.110 297 R CA 1.220 57.302 56.100 -0.030 0.000 0.988 297 R CB -0.327 29.866 30.300 -0.177 0.000 0.871 297 R HN 0.607 nan 8.270 nan 0.000 0.458 298 F N -1.164 118.786 119.950 -0.000 0.000 2.797 298 F HA 0.106 4.634 4.527 0.001 0.000 0.302 298 F C -0.013 175.505 175.800 -0.471 0.000 1.130 298 F CA 0.044 57.910 58.000 -0.223 0.000 1.387 298 F CB 0.211 39.022 39.000 -0.315 0.000 1.107 298 F HN -0.139 nan 8.300 nan 0.000 0.577 299 Y N -0.307 119.966 120.300 -0.044 0.000 2.393 299 Y HA 0.550 5.100 4.550 0.001 0.000 0.341 299 Y C -0.078 175.799 175.900 -0.038 0.000 0.988 299 Y CA -2.218 55.829 58.100 -0.089 0.000 1.078 299 Y CB 1.516 39.842 38.460 -0.224 0.000 1.203 299 Y HN -0.274 nan 8.280 nan 0.000 0.453 300 V N -0.227 119.720 119.914 0.055 0.000 2.588 300 V HA 0.523 4.643 4.120 0.001 0.000 0.304 300 V C -0.088 176.110 176.094 0.173 0.000 1.042 300 V CA -0.794 61.550 62.300 0.074 0.000 0.877 300 V CB 2.090 33.902 31.823 -0.018 0.000 0.996 300 V HN 0.836 nan 8.190 nan 0.000 0.425 301 N N 2.800 121.641 118.700 0.234 0.000 2.395 301 N HA 0.071 4.811 4.740 0.001 0.000 0.175 301 N C 0.146 175.859 175.510 0.338 0.000 1.029 301 N CA 1.350 54.557 53.050 0.262 0.000 0.897 301 N CB 0.218 38.809 38.487 0.172 0.000 0.991 301 N HN 1.025 nan 8.380 nan 0.000 0.441 302 N N -1.887 117.026 118.700 0.355 0.000 3.308 302 N HA 0.141 4.881 4.740 0.001 0.000 0.276 302 N C 0.293 175.890 175.510 0.145 0.000 1.533 302 N CA -0.700 52.428 53.050 0.129 0.000 0.878 302 N CB 1.357 39.855 38.487 0.017 0.000 1.566 302 N HN -0.315 nan 8.380 nan 0.000 0.546 303 R N -0.421 119.998 120.500 -0.134 0.000 2.115 303 R HA -0.191 4.149 4.340 0.001 0.000 0.239 303 R C 1.732 178.074 176.300 0.070 0.000 1.133 303 R CA 2.579 58.658 56.100 -0.035 0.000 0.935 303 R CB -0.953 29.298 30.300 -0.083 0.000 0.853 303 R HN 0.682 nan 8.270 nan 0.000 0.433 304 A N 0.682 123.529 122.820 0.045 0.000 1.917 304 A HA -0.239 4.081 4.320 0.001 0.000 0.219 304 A C 2.076 179.703 177.584 0.071 0.000 1.182 304 A CA 1.859 53.927 52.037 0.051 0.000 0.633 304 A CB -0.624 18.399 19.000 0.038 0.000 0.819 304 A HN 0.582 nan 8.150 nan 0.000 0.448 305 E N -0.985 119.277 120.200 0.102 0.000 2.072 305 E HA -0.142 4.208 4.350 0.001 0.000 0.190 305 E C 1.983 178.642 176.600 0.098 0.000 0.982 305 E CA 1.154 57.615 56.400 0.102 0.000 0.803 305 E CB -0.157 29.620 29.700 0.129 0.000 0.755 305 E HN 0.526 nan 8.360 nan 0.000 0.453 306 L N 1.147 122.464 121.223 0.156 0.000 2.046 306 L HA -0.153 4.187 4.340 0.001 0.000 0.208 306 L C 2.043 178.954 176.870 0.070 0.000 1.077 306 L CA 1.509 56.421 54.840 0.121 0.000 0.747 306 L CB -0.308 41.905 42.059 0.256 0.000 0.896 306 L HN 0.098 nan 8.230 nan 0.000 0.432 307 I N -0.432 120.184 120.570 0.076 0.000 2.315 307 I HA -0.244 3.926 4.170 0.001 0.000 0.248 307 I C 2.047 178.181 176.117 0.028 0.000 1.117 307 I CA 1.188 62.515 61.300 0.044 0.000 1.404 307 I CB -0.616 37.408 38.000 0.041 0.000 1.071 307 I HN 0.297 nan 8.210 nan 0.000 0.419 308 D N 0.724 121.143 120.400 0.032 0.000 2.084 308 D HA -0.194 4.447 4.640 0.001 0.000 0.194 308 D C 2.231 178.538 176.300 0.013 0.000 0.990 308 D CA 1.192 55.206 54.000 0.023 0.000 0.826 308 D CB -0.238 40.579 40.800 0.028 0.000 0.971 308 D HN 0.069 nan 8.370 nan 0.000 0.453 309 R N 0.806 121.309 120.500 0.006 0.000 2.105 309 R HA -0.082 4.259 4.340 0.001 0.000 0.239 309 R C 2.114 178.394 176.300 -0.033 0.000 1.135 309 R CA 0.757 56.843 56.100 -0.023 0.000 0.967 309 R CB -0.668 29.607 30.300 -0.042 0.000 0.861 309 R HN 0.039 nan 8.270 nan 0.000 0.442 310 V N 1.028 120.930 119.914 -0.020 0.000 2.379 310 V HA -0.191 3.929 4.120 0.001 0.000 0.245 310 V C 1.730 177.818 176.094 -0.010 0.000 1.044 310 V CA 1.909 64.195 62.300 -0.024 0.000 1.036 310 V CB -0.534 31.279 31.823 -0.016 0.000 0.664 310 V HN 0.387 nan 8.190 nan 0.000 0.453 311 N N 0.785 119.487 118.700 0.003 0.000 2.223 311 N HA -0.170 4.571 4.740 0.001 0.000 0.185 311 N C 1.799 177.337 175.510 0.046 0.000 1.016 311 N CA 1.611 54.669 53.050 0.014 0.000 0.863 311 N CB -0.214 38.276 38.487 0.005 0.000 0.983 311 N HN 0.773 nan 8.380 nan 0.000 0.429 312 E N 0.421 120.644 120.200 0.039 0.000 2.358 312 E HA -0.034 4.317 4.350 0.001 0.000 0.195 312 E C 1.817 178.428 176.600 0.018 0.000 1.010 312 E CA 0.356 56.795 56.400 0.066 0.000 0.856 312 E CB -0.273 29.448 29.700 0.036 0.000 0.795 312 E HN 0.309 nan 8.360 nan 0.000 0.504 313 L N 0.717 121.932 121.223 -0.013 0.000 2.179 313 L HA -0.025 4.315 4.340 0.001 0.000 0.208 313 L C 2.440 179.298 176.870 -0.020 0.000 1.096 313 L CA 0.948 55.762 54.840 -0.044 0.000 0.779 313 L CB -0.096 41.922 42.059 -0.068 0.000 0.922 313 L HN 0.049 nan 8.230 nan 0.000 0.443 314 K N -1.056 119.351 120.400 0.011 0.000 2.116 314 K HA -0.154 4.166 4.320 0.001 0.000 0.203 314 K C 1.972 178.614 176.600 0.070 0.000 1.052 314 K CA 0.782 57.083 56.287 0.023 0.000 0.952 314 K CB -0.216 32.296 32.500 0.019 0.000 0.729 314 K HN 0.384 nan 8.250 nan 0.000 0.446 315 H N -0.064 118.989 119.070 -0.028 0.000 2.489 315 H HA -0.019 4.538 4.556 0.001 0.000 0.293 315 H C -0.212 175.102 175.328 -0.025 0.000 1.066 315 H CA 0.521 56.555 56.048 -0.023 0.000 1.305 315 H CB 0.406 30.155 29.762 -0.021 0.000 1.386 315 H HN -0.051 nan 8.280 nan 0.000 0.551 316 S N -0.298 115.351 115.700 -0.084 0.000 2.750 316 S HA 0.120 4.590 4.470 0.001 0.000 0.276 316 S C -0.500 174.045 174.600 -0.091 0.000 1.165 316 S CA -0.819 57.286 58.200 -0.159 0.000 1.047 316 S CB 1.440 64.492 63.200 -0.247 0.000 1.056 316 S HN 0.338 nan 8.310 nan 0.000 0.481 317 D N 2.830 123.189 120.400 -0.069 0.000 2.269 317 D HA -0.036 4.605 4.640 0.001 0.000 0.208 317 D C 1.856 178.123 176.300 -0.056 0.000 0.963 317 D CA 0.782 54.751 54.000 -0.052 0.000 0.864 317 D CB 0.248 41.026 40.800 -0.036 0.000 0.936 317 D HN 0.411 nan 8.370 nan 0.000 0.505 318 V N 0.759 120.635 119.914 -0.065 0.000 2.427 318 V HA -0.182 3.939 4.120 0.001 0.000 0.248 318 V C 2.126 178.182 176.094 -0.063 0.000 1.051 318 V CA 1.011 63.277 62.300 -0.056 0.000 1.048 318 V CB -0.307 31.481 31.823 -0.058 0.000 0.666 318 V HN 0.239 nan 8.190 nan 0.000 0.456 319 L N 0.307 121.481 121.223 -0.082 0.000 2.044 319 L HA -0.071 4.269 4.340 0.001 0.000 0.205 319 L C 2.531 179.338 176.870 -0.105 0.000 1.075 319 L CA 1.983 56.766 54.840 -0.095 0.000 0.747 319 L CB -0.739 41.255 42.059 -0.107 0.000 0.903 319 L HN 0.137 nan 8.230 nan 0.000 0.435 320 R N -0.626 119.817 120.500 -0.094 0.000 2.073 320 R HA -0.146 4.194 4.340 0.001 0.000 0.234 320 R C 2.209 178.458 176.300 -0.084 0.000 1.134 320 R CA 1.329 57.372 56.100 -0.096 0.000 0.952 320 R CB -0.045 30.212 30.300 -0.072 0.000 0.850 320 R HN 0.236 nan 8.270 nan 0.000 0.433 321 K N 0.568 120.932 120.400 -0.061 0.000 2.057 321 K HA -0.190 4.130 4.320 0.001 0.000 0.207 321 K C 1.869 178.445 176.600 -0.040 0.000 1.049 321 K CA 1.443 57.704 56.287 -0.042 0.000 0.931 321 K CB -0.292 32.191 32.500 -0.027 0.000 0.714 321 K HN 0.420 nan 8.250 nan 0.000 0.440 322 E N 0.761 120.934 120.200 -0.044 0.000 2.017 322 E HA -0.147 4.203 4.350 0.001 0.000 0.193 322 E C 2.032 178.619 176.600 -0.021 0.000 0.997 322 E CA 1.154 57.538 56.400 -0.027 0.000 0.804 322 E CB 0.001 29.681 29.700 -0.033 0.000 0.757 322 E HN 0.189 nan 8.360 nan 0.000 0.448 323 M N 0.414 119.968 119.600 -0.076 0.000 2.213 323 M HA -0.158 4.322 4.480 0.001 0.000 0.263 323 M C 2.322 178.617 176.300 -0.009 0.000 1.062 323 M CA 1.093 56.343 55.300 -0.083 0.000 1.105 323 M CB -0.124 32.265 32.600 -0.352 0.000 1.385 323 M HN 0.239 nan 8.290 nan 0.000 0.417 324 L N -1.265 119.893 121.223 -0.107 0.000 2.240 324 L HA -0.114 4.226 4.340 0.001 0.000 0.211 324 L C 2.655 179.331 176.870 -0.323 0.000 1.106 324 L CA 0.675 55.352 54.840 -0.272 0.000 0.793 324 L CB -0.408 41.513 42.059 -0.229 0.000 0.927 324 L HN 0.284 nan 8.230 nan 0.000 0.446 325 S N 0.083 115.736 115.700 -0.078 0.000 2.387 325 S HA -0.059 4.412 4.470 0.001 0.000 0.226 325 S C 1.917 176.555 174.600 0.064 0.000 1.026 325 S CA 0.717 58.934 58.200 0.028 0.000 0.972 325 S CB 0.020 63.243 63.200 0.040 0.000 0.814 325 S HN 0.243 nan 8.310 nan 0.000 0.477 326 I N 2.077 122.691 120.570 0.074 0.000 2.110 326 I HA -0.244 3.926 4.170 0.001 0.000 0.236 326 I C 2.831 178.993 176.117 0.076 0.000 1.068 326 I CA 1.659 63.025 61.300 0.110 0.000 1.333 326 I CB -0.655 37.471 38.000 0.210 0.000 1.054 326 I HN 0.510 nan 8.210 nan 0.000 0.402 327 Q N 0.403 120.243 119.800 0.066 0.000 2.152 327 Q HA -0.295 4.045 4.340 0.001 0.000 0.206 327 Q C 2.030 178.098 176.000 0.114 0.000 0.985 327 Q CA 1.916 57.715 55.803 -0.008 0.000 0.863 327 Q CB -0.620 28.121 28.738 0.005 0.000 0.904 327 Q HN 0.532 nan 8.270 nan 0.000 0.422 328 H N 0.474 119.585 119.070 0.068 0.000 2.421 328 H HA -0.063 4.493 4.556 0.001 0.000 0.298 328 H C 1.406 176.764 175.328 0.050 0.000 1.087 328 H CA 1.508 57.595 56.048 0.065 0.000 1.330 328 H CB -0.294 29.503 29.762 0.058 0.000 1.388 328 H HN 0.517 nan 8.280 nan 0.000 0.526 329 D N 0.026 120.527 120.400 0.169 0.000 2.123 329 D HA -0.094 4.546 4.640 0.001 0.000 0.200 329 D C 2.171 178.512 176.300 0.068 0.000 0.976 329 D CA 0.416 54.474 54.000 0.098 0.000 0.831 329 D CB 0.013 40.860 40.800 0.077 0.000 0.974 329 D HN 0.076 nan 8.370 nan 0.000 0.469 330 I N 0.778 121.385 120.570 0.062 0.000 2.226 330 I HA -0.186 3.984 4.170 0.001 0.000 0.245 330 I C 2.542 178.705 176.117 0.076 0.000 1.100 330 I CA 0.749 62.079 61.300 0.050 0.000 1.374 330 I CB -1.078 36.930 38.000 0.014 0.000 1.057 330 I HN 0.216 nan 8.210 nan 0.000 0.413 331 L N 0.824 122.110 121.223 0.106 0.000 2.005 331 L HA -0.208 4.133 4.340 0.001 0.000 0.207 331 L C 2.129 178.957 176.870 -0.071 0.000 1.072 331 L CA 1.709 56.586 54.840 0.063 0.000 0.744 331 L CB -0.456 41.685 42.059 0.138 0.000 0.895 331 L HN 0.246 nan 8.230 nan 0.000 0.433 332 N N -0.807 117.885 118.700 -0.013 0.000 2.348 332 N HA -0.211 4.530 4.740 0.001 0.000 0.185 332 N C 1.571 177.052 175.510 -0.048 0.000 1.019 332 N CA 0.952 53.979 53.050 -0.039 0.000 0.880 332 N CB 0.089 38.584 38.487 0.013 0.000 0.965 332 N HN 0.387 nan 8.380 nan 0.000 0.437 333 K N -0.170 120.214 120.400 -0.027 0.000 2.031 333 K HA -0.004 4.316 4.320 0.001 0.000 0.205 333 K C 1.889 178.462 176.600 -0.046 0.000 1.049 333 K CA 1.176 57.453 56.287 -0.018 0.000 0.939 333 K CB -0.050 32.454 32.500 0.008 0.000 0.717 333 K HN 0.106 nan 8.250 nan 0.000 0.438 334 T N 1.233 115.735 114.554 -0.088 0.000 2.849 334 T HA -0.109 4.242 4.350 0.001 0.000 0.270 334 T C 1.684 176.274 174.700 -0.183 0.000 1.066 334 T CA 1.123 63.131 62.100 -0.152 0.000 1.130 334 T CB -0.094 68.584 68.868 -0.316 0.000 0.864 334 T HN 0.215 nan 8.240 nan 0.000 0.481 335 R N 0.751 121.109 120.500 -0.237 0.000 2.193 335 R HA 0.211 4.551 4.340 0.001 0.000 0.213 335 R C 2.678 178.944 176.300 -0.056 0.000 1.055 335 R CA 0.762 56.736 56.100 -0.210 0.000 0.995 335 R CB -0.244 29.870 30.300 -0.311 0.000 0.893 335 R HN 0.341 nan 8.270 nan 0.000 0.459 336 A N 1.438 124.231 122.820 -0.046 0.000 2.067 336 A HA -0.115 4.205 4.320 0.001 0.000 0.219 336 A C 1.343 178.926 177.584 -0.002 0.000 1.158 336 A CA 1.066 53.093 52.037 -0.017 0.000 0.661 336 A CB -0.009 18.985 19.000 -0.010 0.000 0.801 336 A HN 0.162 nan 8.150 nan 0.000 0.452 337 K N -0.273 120.132 120.400 0.008 0.000 2.500 337 K HA 0.133 4.453 4.320 0.001 0.000 0.206 337 K C 1.267 177.860 176.600 -0.011 0.000 1.034 337 K CA -0.130 56.169 56.287 0.021 0.000 1.179 337 K CB 0.307 32.835 32.500 0.047 0.000 0.884 337 K HN 0.427 nan 8.250 nan 0.000 0.493 338 K N 1.736 122.093 120.400 -0.071 0.000 2.034 338 K HA -0.255 4.066 4.320 0.001 0.000 0.214 338 K C 2.019 178.579 176.600 -0.066 0.000 1.051 338 K CA 1.799 57.934 56.287 -0.253 0.000 0.931 338 K CB -0.120 32.306 32.500 -0.123 0.000 0.715 338 K HN 0.243 nan 8.250 nan 0.000 0.446 339 A N 1.145 123.961 122.820 -0.008 0.000 1.908 339 A HA -0.257 4.063 4.320 0.001 0.000 0.218 339 A C 2.040 179.652 177.584 0.046 0.000 1.181 339 A CA 2.011 54.060 52.037 0.020 0.000 0.627 339 A CB -0.667 18.339 19.000 0.010 0.000 0.818 339 A HN 0.608 nan 8.150 nan 0.000 0.445 340 E N -1.605 118.630 120.200 0.058 0.000 2.058 340 E HA -0.266 4.085 4.350 0.001 0.000 0.194 340 E C 1.819 178.504 176.600 0.141 0.000 0.997 340 E CA 1.533 57.981 56.400 0.081 0.000 0.801 340 E CB -0.289 29.460 29.700 0.082 0.000 0.746 340 E HN 0.791 nan 8.360 nan 0.000 0.450 341 W N 1.539 122.816 121.300 -0.038 0.000 2.335 341 W HA -0.221 4.439 4.660 0.001 0.000 0.311 341 W C 2.237 178.860 176.519 0.174 0.000 1.213 341 W CA 2.006 59.381 57.345 0.050 0.000 1.274 341 W CB -0.221 29.108 29.460 -0.218 0.000 1.148 341 W HN 0.132 nan 8.180 nan 0.000 0.498 342 Q N -0.306 119.630 119.800 0.227 0.000 2.135 342 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 342 Q C 1.895 177.831 176.000 -0.107 0.000 0.981 342 Q CA 1.865 57.686 55.803 0.030 0.000 0.856 342 Q CB -0.497 28.280 28.738 0.066 0.000 0.902 342 Q HN 0.311 nan 8.270 nan 0.000 0.425 343 D N -0.086 120.284 120.400 -0.050 0.000 2.097 343 D HA -0.104 4.536 4.640 0.001 0.000 0.197 343 D C 1.723 177.946 176.300 -0.128 0.000 0.984 343 D CA 1.307 55.261 54.000 -0.076 0.000 0.826 343 D CB 0.041 40.823 40.800 -0.029 0.000 0.973 343 D HN 0.238 nan 8.370 nan 0.000 0.460 344 A N -0.043 122.712 122.820 -0.110 0.000 2.067 344 A HA -0.113 4.207 4.320 0.001 0.000 0.219 344 A C 2.022 179.247 177.584 -0.599 0.000 1.158 344 A CA 0.534 52.466 52.037 -0.175 0.000 0.661 344 A CB -0.828 18.206 19.000 0.056 0.000 0.801 344 A HN 0.316 nan 8.150 nan 0.000 0.452 345 F N 0.289 119.613 119.950 -1.043 0.000 2.187 345 F HA -0.091 4.437 4.527 0.001 0.000 0.295 345 F C 2.266 177.599 175.800 -0.777 0.000 1.091 345 F CA 1.184 58.290 58.000 -1.489 0.000 1.308 345 F CB 0.055 38.253 39.000 -1.337 0.000 1.030 345 F HN 0.117 nan 8.300 nan 0.000 0.487 346 K N 0.622 120.864 120.400 -0.264 0.000 2.002 346 K HA -0.176 4.144 4.320 0.001 0.000 0.209 346 K C 1.795 178.275 176.600 -0.200 0.000 1.048 346 K CA 1.527 57.672 56.287 -0.236 0.000 0.930 346 K CB -0.267 32.113 32.500 -0.201 0.000 0.714 346 K HN 0.232 nan 8.250 nan 0.000 0.438 347 K N 0.554 120.842 120.400 -0.186 0.000 2.360 347 K HA -0.106 4.215 4.320 0.001 0.000 0.201 347 K C 2.018 178.529 176.600 -0.148 0.000 1.046 347 K CA 1.008 57.212 56.287 -0.138 0.000 0.940 347 K CB -0.083 32.350 32.500 -0.112 0.000 0.748 347 K HN 0.158 nan 8.250 nan 0.000 0.465 348 A N 1.774 124.448 122.820 -0.244 0.000 2.016 348 A HA -0.039 4.282 4.320 0.001 0.000 0.217 348 A C 1.848 179.347 177.584 -0.142 0.000 1.162 348 A CA 0.713 52.609 52.037 -0.236 0.000 0.662 348 A CB -0.380 18.306 19.000 -0.524 0.000 0.812 348 A HN 0.433 nan 8.150 nan 0.000 0.450 349 I N -5.133 115.283 120.570 -0.256 0.000 3.856 349 I HA 0.256 4.427 4.170 0.001 0.000 0.333 349 I C -0.969 174.901 176.117 -0.411 0.000 1.525 349 I CA -0.356 60.567 61.300 -0.630 0.000 1.173 349 I CB -0.088 37.507 38.000 -0.675 0.000 1.175 349 I HN -0.054 nan 8.210 nan 0.000 0.424 350 D N 2.264 122.598 120.400 -0.110 0.000 2.746 350 D HA -0.132 4.508 4.640 0.001 0.000 0.241 350 D C -0.337 175.930 176.300 -0.056 0.000 1.140 350 D CA 0.849 54.839 54.000 -0.017 0.000 0.707 350 D CB -0.856 40.015 40.800 0.118 0.000 1.034 350 D HN 0.487 nan 8.370 nan 0.000 0.423 351 L N 0.000 121.166 121.223 -0.095 0.000 2.949 351 L HA 0.000 4.340 4.340 0.001 0.000 0.249 351 L CA 0.000 54.787 54.840 -0.089 0.000 0.813 351 L CB 0.000 41.982 42.059 -0.128 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502