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 2wam_1_B DATA FIRST_RESID 11 DATA SEQUENCE REYEPGQPGM YELEFPAPQL SSSDGRGPVL VHALEGFSDA GHAIRLAAAH DATA SEQUENCE LKAALDTELV ASFAIDELLD YRSRRPLMTF KTDHFTHSDD PELSLYALRD DATA SEQUENCE SIGTPFLLLA GLEPDLKWER FITAVRLLAE RLGVRQTIGL GTVPMAVPHT DATA SEQUENCE RPITMTAHSN NRELISDFQP SISEIQVPGS ASNLLEYRMA QHGHEVVGFT DATA SEQUENCE VHVPHYLTQT DYPAAAQALL EQVAKTGSLQ LPLAVLAEAA AEVQAKIDEQ DATA SEQUENCE VQASAEVAQV VAALERQYDA FIDAXXXXXX XXXXXXXXXX XXXGAEFERF DATA SEQUENCE LAQQAE 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.325 176.300 0.042 0.000 0.893 11 R CA 0.000 56.116 56.100 0.026 0.000 0.921 11 R CB 0.000 30.321 30.300 0.035 0.000 0.687 12 E N 1.626 121.844 120.200 0.030 0.000 2.194 12 E HA 0.319 4.669 4.350 -0.000 0.000 0.284 12 E C -1.013 175.620 176.600 0.056 0.000 1.035 12 E CA -0.724 55.697 56.400 0.036 0.000 0.836 12 E CB 1.435 31.136 29.700 0.002 0.000 1.070 12 E HN 0.586 nan 8.360 nan 0.000 0.401 13 Y N 2.588 122.873 120.300 -0.025 0.000 2.404 13 Y HA 0.135 4.685 4.550 0.000 0.000 0.344 13 Y C -0.105 175.782 175.900 -0.022 0.000 0.970 13 Y CA -0.856 57.230 58.100 -0.023 0.000 1.180 13 Y CB 0.729 39.174 38.460 -0.024 0.000 1.138 13 Y HN 0.447 nan 8.280 nan 0.000 0.510 14 E N 8.656 128.721 120.200 -0.225 0.000 2.220 14 E HA 0.170 4.520 4.350 -0.000 0.000 0.272 14 E C -2.360 174.231 176.600 -0.016 0.000 1.099 14 E CA -2.084 54.258 56.400 -0.098 0.000 0.907 14 E CB 0.371 29.997 29.700 -0.125 0.000 1.022 14 E HN 0.354 nan 8.360 nan 0.000 0.428 15 P HA 0.284 nan 4.420 nan 0.000 0.272 15 P C 0.138 177.506 177.300 0.114 0.000 1.223 15 P CA -0.043 63.177 63.100 0.201 0.000 0.784 15 P CB 1.413 33.255 31.700 0.237 0.000 0.923 16 G N 0.768 109.583 108.800 0.026 0.000 2.491 16 G HA2 0.065 4.025 3.960 -0.000 0.000 0.183 16 G HA3 0.065 4.025 3.960 -0.000 0.000 0.183 16 G C -1.784 172.860 174.900 -0.427 0.000 1.221 16 G CA -0.484 44.465 45.100 -0.251 0.000 0.996 16 G HN 0.661 nan 8.290 nan 0.000 0.474 17 Q N 1.796 121.066 119.800 -0.883 0.000 2.357 17 Q HA 0.493 4.833 4.340 -0.000 0.000 0.266 17 Q C -2.459 173.380 176.000 -0.268 0.000 1.021 17 Q CA -2.101 53.401 55.803 -0.501 0.000 0.784 17 Q CB 2.200 30.629 28.738 -0.515 0.000 1.243 17 Q HN 0.391 nan 8.270 nan 0.000 0.465 18 P HA -0.051 nan 4.420 nan 0.000 0.261 18 P C 0.490 177.798 177.300 0.013 0.000 1.183 18 P CA 1.426 64.547 63.100 0.034 0.000 0.761 18 P CB 0.567 32.333 31.700 0.110 0.000 0.785 19 G N 2.219 111.030 108.800 0.020 0.000 2.155 19 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 19 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 19 G C 0.266 175.214 174.900 0.080 0.000 0.983 19 G CA 0.726 45.854 45.100 0.047 0.000 0.676 19 G HN 0.554 nan 8.290 nan 0.000 0.528 20 M N -1.622 118.014 119.600 0.060 0.000 2.199 20 M HA 0.473 4.953 4.480 -0.000 0.000 0.191 20 M C -0.042 176.376 176.300 0.197 0.000 1.744 20 M CA 0.969 56.381 55.300 0.187 0.000 1.005 20 M CB 0.555 33.286 32.600 0.217 0.000 1.478 20 M HN 0.753 nan 8.290 nan 0.000 0.585 21 Y N -1.053 119.195 120.300 -0.088 0.000 2.571 21 Y HA 0.780 5.330 4.550 -0.000 0.000 0.341 21 Y C -1.415 174.370 175.900 -0.192 0.000 1.076 21 Y CA -1.326 56.593 58.100 -0.302 0.000 1.029 21 Y CB 0.626 38.599 38.460 -0.812 0.000 1.308 21 Y HN 0.128 nan 8.280 nan 0.000 0.461 22 E N 3.091 123.265 120.200 -0.042 0.000 2.166 22 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 22 E C -1.095 175.541 176.600 0.060 0.000 0.941 22 E CA -0.930 55.455 56.400 -0.025 0.000 0.784 22 E CB 2.157 31.832 29.700 -0.043 0.000 1.115 22 E HN 0.645 nan 8.360 nan 0.000 0.399 23 L N 2.630 123.907 121.223 0.091 0.000 2.416 23 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 23 L C 0.344 177.193 176.870 -0.035 0.000 1.161 23 L CA 0.031 54.860 54.840 -0.018 0.000 0.845 23 L CB 0.316 42.318 42.059 -0.096 0.000 1.119 23 L HN 0.476 nan 8.230 nan 0.000 0.464 24 E N 2.607 122.729 120.200 -0.129 0.000 2.174 24 E HA 0.369 4.719 4.350 -0.000 0.000 0.282 24 E C -1.298 175.216 176.600 -0.143 0.000 0.992 24 E CA -0.262 56.109 56.400 -0.049 0.000 0.803 24 E CB 0.735 30.407 29.700 -0.046 0.000 1.090 24 E HN 0.158 nan 8.360 nan 0.000 0.396 25 F N 4.601 124.548 119.950 -0.005 0.000 2.397 25 F HA 0.477 5.003 4.527 -0.000 0.000 0.331 25 F C -1.384 174.416 175.800 0.000 0.000 1.090 25 F CA -1.360 56.639 58.000 -0.001 0.000 1.065 25 F CB 0.910 39.911 39.000 0.001 0.000 1.184 25 F HN 0.473 nan 8.300 nan 0.000 0.499 26 P HA 0.520 nan 4.420 nan 0.000 0.286 26 P C -1.412 175.832 177.300 -0.093 0.000 1.292 26 P CA -0.811 62.362 63.100 0.120 0.000 0.842 26 P CB 0.684 32.489 31.700 0.176 0.000 1.207 27 A N 0.946 123.658 122.820 -0.180 0.000 2.445 27 A HA 0.481 4.801 4.320 -0.000 0.000 0.242 27 A C -2.003 175.539 177.584 -0.071 0.000 1.075 27 A CA -0.558 51.384 52.037 -0.158 0.000 0.777 27 A CB -1.496 17.408 19.000 -0.161 0.000 1.013 27 A HN 0.430 nan 8.150 nan 0.000 0.493 28 P HA 0.423 nan 4.420 nan 0.000 0.279 28 P C -0.806 176.478 177.300 -0.027 0.000 1.276 28 P CA -0.593 62.486 63.100 -0.035 0.000 0.801 28 P CB 0.447 32.124 31.700 -0.039 0.000 1.127 29 Q N 0.182 119.973 119.800 -0.014 0.000 2.279 29 Q HA 0.311 4.651 4.340 -0.000 0.000 0.256 29 Q C -0.460 175.537 176.000 -0.005 0.000 0.937 29 Q CA 0.457 56.257 55.803 -0.006 0.000 0.933 29 Q CB 0.055 28.794 28.738 0.002 0.000 1.189 29 Q HN 0.338 nan 8.270 nan 0.000 0.417 30 L N 1.989 123.211 121.223 -0.001 0.000 3.122 30 L HA 0.296 4.636 4.340 -0.000 0.000 0.274 30 L C -0.039 176.843 176.870 0.021 0.000 1.222 30 L CA -0.283 54.562 54.840 0.008 0.000 1.028 30 L CB 0.444 42.504 42.059 0.000 0.000 1.386 30 L HN 0.556 nan 8.230 nan 0.000 0.578 31 S N -1.444 114.267 115.700 0.018 0.000 2.525 31 S HA 0.486 4.956 4.470 -0.000 0.000 0.278 31 S C 0.087 174.704 174.600 0.027 0.000 1.234 31 S CA -0.486 57.727 58.200 0.022 0.000 1.058 31 S CB 2.268 65.478 63.200 0.017 0.000 0.983 31 S HN 0.109 nan 8.310 nan 0.000 0.495 32 S N 2.006 117.725 115.700 0.031 0.000 2.646 32 S HA 0.362 4.832 4.470 -0.000 0.000 0.273 32 S C 1.491 176.106 174.600 0.025 0.000 1.168 32 S CA -0.422 57.798 58.200 0.033 0.000 1.013 32 S CB 0.470 63.693 63.200 0.038 0.000 1.098 32 S HN 0.798 nan 8.310 nan 0.000 0.544 33 S N 1.431 117.145 115.700 0.024 0.000 2.356 33 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 33 S C 1.371 175.981 174.600 0.017 0.000 1.032 33 S CA 1.736 59.948 58.200 0.019 0.000 1.005 33 S CB -0.738 62.473 63.200 0.018 0.000 0.867 33 S HN 0.885 nan 8.310 nan 0.000 0.449 34 D N 0.652 121.063 120.400 0.019 0.000 2.350 34 D HA 0.133 4.773 4.640 -0.000 0.000 0.216 34 D C 1.264 177.574 176.300 0.017 0.000 0.968 34 D CA 0.828 54.838 54.000 0.017 0.000 0.894 34 D CB -0.884 39.926 40.800 0.017 0.000 0.909 34 D HN 0.454 nan 8.370 nan 0.000 0.520 35 G N 0.654 109.465 108.800 0.020 0.000 2.147 35 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 35 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 35 G C 0.222 175.134 174.900 0.021 0.000 1.005 35 G CA 0.192 45.304 45.100 0.019 0.000 0.713 35 G HN 0.783 nan 8.290 nan 0.000 0.515 36 R N -0.200 120.315 120.500 0.024 0.000 2.607 36 R HA 0.719 5.059 4.340 -0.000 0.000 0.261 36 R C 0.872 177.192 176.300 0.033 0.000 1.051 36 R CA -0.308 55.808 56.100 0.027 0.000 1.110 36 R CB 0.638 30.954 30.300 0.027 0.000 1.158 36 R HN 0.521 nan 8.270 nan 0.000 0.543 37 G N 0.995 109.817 108.800 0.036 0.000 2.636 37 G HA2 0.311 4.271 3.960 -0.000 0.000 0.246 37 G HA3 0.311 4.271 3.960 -0.000 0.000 0.246 37 G C -2.268 172.664 174.900 0.053 0.000 1.216 37 G CA -1.202 43.922 45.100 0.041 0.000 0.854 37 G HN 0.454 nan 8.290 nan 0.000 0.572 38 P HA 0.256 nan 4.420 nan 0.000 0.274 38 P C -0.132 177.227 177.300 0.098 0.000 1.237 38 P CA -0.565 62.592 63.100 0.094 0.000 0.793 38 P CB 1.003 32.757 31.700 0.089 0.000 0.977 39 V N 2.518 122.511 119.914 0.132 0.000 2.732 39 V HA 0.174 4.294 4.120 -0.000 0.000 0.297 39 V C 0.322 176.514 176.094 0.164 0.000 1.060 39 V CA -0.172 62.198 62.300 0.117 0.000 1.038 39 V CB 0.961 32.827 31.823 0.072 0.000 1.003 39 V HN 0.370 nan 8.190 nan 0.000 0.481 40 L N 6.179 127.479 121.223 0.129 0.000 2.305 40 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 40 L C -0.499 176.478 176.870 0.178 0.000 1.013 40 L CA 0.096 55.024 54.840 0.147 0.000 0.819 40 L CB 1.613 43.718 42.059 0.076 0.000 1.227 40 L HN 0.397 nan 8.230 nan 0.000 0.417 41 V N 5.261 125.302 119.914 0.212 0.000 2.394 41 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 41 V C -0.479 175.730 176.094 0.191 0.000 1.031 41 V CA -0.526 61.873 62.300 0.166 0.000 0.881 41 V CB 1.102 33.031 31.823 0.177 0.000 0.982 41 V HN 0.958 nan 8.190 nan 0.000 0.451 42 H N 2.179 121.293 119.070 0.072 0.000 2.469 42 H HA 0.882 5.438 4.556 -0.000 0.000 0.342 42 H C -0.414 174.958 175.328 0.074 0.000 1.115 42 H CA -0.842 55.241 56.048 0.057 0.000 1.204 42 H CB 1.790 31.555 29.762 0.005 0.000 1.492 42 H HN 0.754 nan 8.280 nan 0.000 0.499 43 A N 4.704 127.606 122.820 0.137 0.000 2.745 43 A HA 0.410 4.730 4.320 -0.000 0.000 0.301 43 A C -1.301 176.350 177.584 0.112 0.000 1.188 43 A CA -0.669 51.427 52.037 0.097 0.000 0.746 43 A CB 0.086 19.143 19.000 0.094 0.000 1.207 43 A HN 0.665 nan 8.150 nan 0.000 0.432 44 L N 1.805 123.095 121.223 0.112 0.000 2.322 44 L HA 0.505 4.845 4.340 -0.000 0.000 0.281 44 L C -0.043 176.881 176.870 0.091 0.000 1.014 44 L CA -0.555 54.335 54.840 0.083 0.000 0.815 44 L CB 1.949 44.041 42.059 0.055 0.000 1.247 44 L HN 0.683 nan 8.230 nan 0.000 0.421 45 E N 1.364 121.605 120.200 0.069 0.000 2.231 45 E HA 0.583 4.933 4.350 -0.000 0.000 0.277 45 E C 0.608 177.256 176.600 0.080 0.000 0.999 45 E CA -0.076 56.370 56.400 0.076 0.000 0.827 45 E CB 1.699 31.430 29.700 0.051 0.000 1.101 45 E HN 0.841 nan 8.360 nan 0.000 0.393 46 G N 1.763 110.628 108.800 0.108 0.000 2.318 46 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.172 46 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.172 46 G C 0.205 175.227 174.900 0.204 0.000 1.002 46 G CA -0.064 45.107 45.100 0.119 0.000 0.697 46 G HN 0.604 nan 8.290 nan 0.000 0.483 47 F N 1.196 121.176 119.950 0.050 0.000 2.390 47 F HA 0.645 5.172 4.527 -0.000 0.000 0.281 47 F C 0.984 176.807 175.800 0.038 0.000 1.016 47 F CA 1.050 59.085 58.000 0.058 0.000 1.286 47 F CB 0.878 39.910 39.000 0.055 0.000 1.134 47 F HN 0.271 nan 8.300 nan 0.000 0.597 48 S N 0.653 116.215 115.700 -0.230 0.000 2.680 48 S HA 0.240 4.710 4.470 -0.000 0.000 0.262 48 S C -1.530 173.008 174.600 -0.103 0.000 1.138 48 S CA -0.763 57.232 58.200 -0.340 0.000 1.072 48 S CB 0.580 63.390 63.200 -0.650 0.000 1.097 48 S HN 0.324 nan 8.310 nan 0.000 0.468 49 D N 3.358 123.733 120.400 -0.041 0.000 2.892 49 D HA 0.265 4.905 4.640 -0.000 0.000 0.291 49 D C 0.570 176.886 176.300 0.027 0.000 1.341 49 D CA -0.166 53.861 54.000 0.045 0.000 0.844 49 D CB 1.013 41.883 40.800 0.117 0.000 1.093 49 D HN 0.682 nan 8.370 nan 0.000 0.480 50 A N 0.098 122.879 122.820 -0.065 0.000 2.566 50 A HA 0.378 4.698 4.320 -0.000 0.000 0.245 50 A C 1.642 179.152 177.584 -0.124 0.000 1.056 50 A CA 0.935 52.895 52.037 -0.129 0.000 0.757 50 A CB -0.054 18.842 19.000 -0.174 0.000 0.979 50 A HN 0.502 nan 8.150 nan 0.000 0.508 51 G N 2.211 110.868 108.800 -0.238 0.000 2.166 51 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 51 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 51 G C 0.390 175.203 174.900 -0.144 0.000 0.986 51 G CA 1.057 46.037 45.100 -0.200 0.000 0.683 51 G HN 2.075 nan 8.290 nan 0.000 0.527 52 H N -2.311 116.768 119.070 0.015 0.000 2.781 52 H HA -0.271 4.285 4.556 0.000 0.000 0.301 52 H C 2.183 177.529 175.328 0.030 0.000 1.124 52 H CA 0.788 56.849 56.048 0.021 0.000 1.154 52 H CB -1.420 28.355 29.762 0.022 0.000 1.355 52 H HN 1.193 nan 8.280 nan 0.000 0.385 53 A N 0.596 123.479 122.820 0.106 0.000 1.948 53 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 53 A C 2.316 179.948 177.584 0.080 0.000 1.177 53 A CA 1.958 54.043 52.037 0.079 0.000 0.636 53 A CB -0.313 18.727 19.000 0.066 0.000 0.815 53 A HN 0.528 nan 8.150 nan 0.000 0.449 54 I N -1.469 119.156 120.570 0.091 0.000 2.233 54 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 54 I C 2.613 178.781 176.117 0.085 0.000 1.093 54 I CA 1.474 62.826 61.300 0.087 0.000 1.380 54 I CB -0.253 37.803 38.000 0.094 0.000 1.067 54 I HN 0.294 nan 8.210 nan 0.000 0.413 55 R N 1.696 122.248 120.500 0.088 0.000 2.094 55 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 55 R C 2.086 178.429 176.300 0.073 0.000 1.137 55 R CA 1.934 58.077 56.100 0.072 0.000 0.943 55 R CB -0.866 29.465 30.300 0.053 0.000 0.850 55 R HN 0.289 nan 8.270 nan 0.000 0.433 56 L N -0.316 120.956 121.223 0.082 0.000 2.093 56 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 56 L C 2.538 179.455 176.870 0.077 0.000 1.085 56 L CA 1.148 56.031 54.840 0.072 0.000 0.755 56 L CB -0.630 41.463 42.059 0.058 0.000 0.904 56 L HN 0.354 nan 8.230 nan 0.000 0.435 57 A N 0.230 123.092 122.820 0.070 0.000 1.877 57 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 57 A C 2.548 180.197 177.584 0.108 0.000 1.186 57 A CA 1.730 53.815 52.037 0.079 0.000 0.620 57 A CB -0.678 18.359 19.000 0.061 0.000 0.822 57 A HN 0.376 nan 8.150 nan 0.000 0.443 58 A N -0.145 122.729 122.820 0.091 0.000 1.873 58 A HA 0.188 4.508 4.320 -0.000 0.000 0.215 58 A C 2.531 180.146 177.584 0.051 0.000 1.186 58 A CA 2.094 54.181 52.037 0.082 0.000 0.616 58 A CB -1.105 17.946 19.000 0.085 0.000 0.823 58 A HN 1.063 nan 8.150 nan 0.000 0.442 59 A N -0.763 122.091 122.820 0.056 0.000 1.883 59 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 59 A C 2.038 179.642 177.584 0.033 0.000 1.186 59 A CA 2.293 54.348 52.037 0.031 0.000 0.624 59 A CB -1.001 18.027 19.000 0.046 0.000 0.822 59 A HN 0.781 nan 8.150 nan 0.000 0.444 60 H N -0.050 119.017 119.070 -0.004 0.000 2.319 60 H HA -0.072 4.485 4.556 0.000 0.000 0.299 60 H C 1.774 177.101 175.328 -0.002 0.000 1.092 60 H CA 2.083 58.127 56.048 -0.005 0.000 1.302 60 H CB -0.321 29.440 29.762 -0.003 0.000 1.373 60 H HN 0.366 nan 8.280 nan 0.000 0.497 61 L N 0.081 121.297 121.223 -0.011 0.000 2.012 61 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 61 L C 2.531 179.329 176.870 -0.119 0.000 1.073 61 L CA 1.885 56.707 54.840 -0.029 0.000 0.748 61 L CB -0.386 41.739 42.059 0.111 0.000 0.891 61 L HN 0.308 nan 8.230 nan 0.000 0.431 62 K N -0.163 120.152 120.400 -0.141 0.000 2.097 62 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 62 K C 2.220 178.713 176.600 -0.178 0.000 1.050 62 K CA 1.308 57.468 56.287 -0.212 0.000 0.938 62 K CB -0.241 32.095 32.500 -0.273 0.000 0.718 62 K HN 0.290 nan 8.250 nan 0.000 0.442 63 A N 1.138 123.859 122.820 -0.165 0.000 1.897 63 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 63 A C 2.200 179.675 177.584 -0.180 0.000 1.181 63 A CA 1.628 53.577 52.037 -0.147 0.000 0.620 63 A CB -0.391 18.542 19.000 -0.111 0.000 0.821 63 A HN 0.302 nan 8.150 nan 0.000 0.443 64 A N -1.490 121.153 122.820 -0.295 0.000 2.238 64 A HA 0.576 4.896 4.320 -0.000 0.000 0.210 64 A C 0.661 178.154 177.584 -0.150 0.000 1.179 64 A CA 0.120 51.989 52.037 -0.281 0.000 0.827 64 A CB -0.086 18.575 19.000 -0.565 0.000 0.856 64 A HN 0.381 nan 8.150 nan 0.000 0.488 65 L N -0.648 120.500 121.223 -0.125 0.000 2.327 65 L HA 0.370 4.710 4.340 -0.000 0.000 0.258 65 L C -1.291 175.532 176.870 -0.080 0.000 1.024 65 L CA -1.226 53.573 54.840 -0.068 0.000 0.825 65 L CB 1.719 43.768 42.059 -0.017 0.000 1.386 65 L HN -0.048 nan 8.230 nan 0.000 0.417 66 D N 1.200 121.564 120.400 -0.059 0.000 2.417 66 D HA 0.241 4.881 4.640 -0.000 0.000 0.250 66 D C -0.460 175.781 176.300 -0.097 0.000 1.166 66 D CA 0.631 54.593 54.000 -0.063 0.000 0.881 66 D CB 1.228 42.004 40.800 -0.040 0.000 1.164 66 D HN 0.355 nan 8.370 nan 0.000 0.467 67 T N 2.318 116.817 114.554 -0.092 0.000 2.921 67 T HA 0.354 4.704 4.350 -0.000 0.000 0.297 67 T C -0.535 174.150 174.700 -0.024 0.000 1.013 67 T CA -0.722 61.314 62.100 -0.105 0.000 0.990 67 T CB 1.986 70.735 68.868 -0.198 0.000 1.023 67 T HN 0.316 nan 8.240 nan 0.000 0.447 68 E N 2.828 123.046 120.200 0.030 0.000 2.272 68 E HA 0.509 4.859 4.350 -0.000 0.000 0.269 68 E C -1.180 175.509 176.600 0.147 0.000 0.877 68 E CA -0.901 55.541 56.400 0.070 0.000 0.755 68 E CB 1.526 31.235 29.700 0.015 0.000 1.192 68 E HN 0.362 nan 8.360 nan 0.000 0.422 69 L N 4.915 126.223 121.223 0.141 0.000 2.410 69 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 69 L C 0.014 176.850 176.870 -0.057 0.000 1.152 69 L CA 0.620 55.481 54.840 0.036 0.000 0.855 69 L CB 1.403 43.472 42.059 0.017 0.000 1.129 69 L HN 0.655 nan 8.230 nan 0.000 0.463 70 V N 4.046 123.880 119.914 -0.133 0.000 2.908 70 V HA 0.517 4.637 4.120 -0.000 0.000 0.240 70 V C 0.452 176.428 176.094 -0.196 0.000 1.117 70 V CA 0.711 62.918 62.300 -0.155 0.000 1.133 70 V CB 0.272 32.007 31.823 -0.147 0.000 0.857 70 V HN 0.889 nan 8.190 nan 0.000 0.478 71 A N 0.206 122.893 122.820 -0.221 0.000 2.517 71 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 71 A C -0.486 176.962 177.584 -0.225 0.000 1.050 71 A CA -0.016 51.872 52.037 -0.248 0.000 0.694 71 A CB 1.665 20.399 19.000 -0.442 0.000 1.277 71 A HN 0.317 nan 8.150 nan 0.000 0.400 72 S N 1.346 116.954 115.700 -0.152 0.000 2.449 72 S HA 0.797 5.267 4.470 -0.000 0.000 0.310 72 S C -0.583 173.996 174.600 -0.035 0.000 1.096 72 S CA -0.451 57.717 58.200 -0.054 0.000 1.095 72 S CB 0.298 63.488 63.200 -0.016 0.000 1.007 72 S HN 0.414 nan 8.310 nan 0.000 0.474 73 F N 1.630 121.619 119.950 0.064 0.000 2.406 73 F HA 0.499 5.026 4.527 0.000 0.000 0.327 73 F C 1.269 177.116 175.800 0.079 0.000 1.153 73 F CA -0.626 57.452 58.000 0.129 0.000 1.218 73 F CB 0.711 39.804 39.000 0.154 0.000 1.215 73 F HN 0.801 nan 8.300 nan 0.000 0.570 74 A N 3.323 126.300 122.820 0.261 0.000 3.037 74 A HA 0.169 4.489 4.320 -0.000 0.000 0.272 74 A C 1.483 179.145 177.584 0.131 0.000 1.723 74 A CA -0.164 51.963 52.037 0.149 0.000 1.413 74 A CB -1.285 17.782 19.000 0.112 0.000 1.112 74 A HN 0.771 nan 8.150 nan 0.000 0.606 75 I N 0.759 121.395 120.570 0.111 0.000 2.315 75 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 75 I C 1.668 177.814 176.117 0.047 0.000 1.125 75 I CA 1.963 63.288 61.300 0.042 0.000 1.392 75 I CB -0.193 37.818 38.000 0.018 0.000 1.065 75 I HN 0.629 nan 8.210 nan 0.000 0.424 76 D N -0.011 120.463 120.400 0.124 0.000 2.218 76 D HA -0.170 4.470 4.640 -0.000 0.000 0.204 76 D C 1.866 178.277 176.300 0.185 0.000 0.976 76 D CA 0.988 55.127 54.000 0.231 0.000 0.853 76 D CB 0.037 40.949 40.800 0.185 0.000 0.939 76 D HN 0.385 nan 8.370 nan 0.000 0.481 77 E N -0.711 119.558 120.200 0.114 0.000 2.447 77 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 77 E C 1.532 178.174 176.600 0.071 0.000 1.028 77 E CA 0.164 56.620 56.400 0.092 0.000 0.876 77 E CB 0.586 30.338 29.700 0.086 0.000 0.885 77 E HN 0.430 nan 8.360 nan 0.000 0.500 78 L N 0.047 121.296 121.223 0.043 0.000 2.731 78 L HA 0.227 4.567 4.340 -0.000 0.000 0.240 78 L C 0.352 177.197 176.870 -0.043 0.000 1.120 78 L CA -0.187 54.652 54.840 -0.002 0.000 0.913 78 L CB 0.612 42.641 42.059 -0.049 0.000 1.213 78 L HN -0.007 nan 8.230 nan 0.000 0.515 79 L N 0.081 121.263 121.223 -0.070 0.000 2.317 79 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 79 L C -0.466 176.333 176.870 -0.119 0.000 1.024 79 L CA -0.210 54.520 54.840 -0.183 0.000 0.810 79 L CB 1.319 43.111 42.059 -0.444 0.000 1.240 79 L HN -0.166 nan 8.230 nan 0.000 0.427 80 D N 3.010 123.354 120.400 -0.093 0.000 2.453 80 D HA 0.050 4.690 4.640 -0.000 0.000 0.223 80 D C 0.491 176.782 176.300 -0.015 0.000 1.183 80 D CA 0.182 54.175 54.000 -0.011 0.000 0.933 80 D CB 0.218 41.012 40.800 -0.010 0.000 1.038 80 D HN 0.535 nan 8.370 nan 0.000 0.513 81 Y N 2.125 122.421 120.300 -0.007 0.000 2.333 81 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 81 Y C 2.297 178.192 175.900 -0.009 0.000 1.144 81 Y CA 0.937 59.032 58.100 -0.009 0.000 1.228 81 Y CB 0.168 38.619 38.460 -0.015 0.000 0.985 81 Y HN 0.315 nan 8.280 nan 0.000 0.542 82 R N -1.387 119.194 120.500 0.135 0.000 2.200 82 R HA -0.029 4.311 4.340 -0.000 0.000 0.208 82 R C 2.262 178.587 176.300 0.042 0.000 1.033 82 R CA 1.008 57.153 56.100 0.074 0.000 1.000 82 R CB -0.120 30.212 30.300 0.053 0.000 0.906 82 R HN 0.111 nan 8.270 nan 0.000 0.462 83 S N 0.327 116.044 115.700 0.029 0.000 2.395 83 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 83 S C 0.806 175.410 174.600 0.008 0.000 1.027 83 S CA 0.862 59.070 58.200 0.013 0.000 0.965 83 S CB 0.199 63.402 63.200 0.005 0.000 0.812 83 S HN 0.196 nan 8.310 nan 0.000 0.482 84 R N 1.756 122.252 120.500 -0.006 0.000 2.651 84 R HA 0.284 4.624 4.340 -0.000 0.000 0.282 84 R C -1.049 175.248 176.300 -0.006 0.000 1.565 84 R CA -0.221 55.868 56.100 -0.017 0.000 1.661 84 R CB 0.801 31.073 30.300 -0.047 0.000 1.189 84 R HN 0.168 nan 8.270 nan 0.000 0.621 85 R N 1.648 122.167 120.500 0.032 0.000 2.522 85 R HA 0.093 4.433 4.340 -0.000 0.000 0.284 85 R C -2.059 174.272 176.300 0.052 0.000 1.032 85 R CA -1.346 54.792 56.100 0.064 0.000 1.049 85 R CB -0.096 30.236 30.300 0.053 0.000 0.956 85 R HN 0.108 nan 8.270 nan 0.000 0.422 86 P HA -0.034 nan 4.420 nan 0.000 0.268 86 P C -0.726 176.601 177.300 0.044 0.000 1.205 86 P CA -0.363 62.770 63.100 0.056 0.000 0.771 86 P CB 0.451 32.200 31.700 0.082 0.000 0.858 87 L N 3.910 125.162 121.223 0.049 0.000 2.360 87 L HA 0.226 4.566 4.340 -0.000 0.000 0.276 87 L C 0.160 177.085 176.870 0.091 0.000 1.121 87 L CA 0.787 55.671 54.840 0.072 0.000 0.845 87 L CB -0.259 41.848 42.059 0.081 0.000 1.143 87 L HN 0.358 nan 8.230 nan 0.000 0.452 88 M N 2.912 122.586 119.600 0.124 0.000 2.508 88 M HA 0.410 4.890 4.480 -0.000 0.000 0.327 88 M C -0.146 176.338 176.300 0.306 0.000 1.160 88 M CA -0.564 54.849 55.300 0.189 0.000 0.980 88 M CB 1.809 34.486 32.600 0.129 0.000 1.693 88 M HN 0.451 nan 8.290 nan 0.000 0.452 89 T N 2.079 116.838 114.554 0.341 0.000 2.795 89 T HA 0.542 4.892 4.350 -0.000 0.000 0.282 89 T C -1.306 173.560 174.700 0.278 0.000 0.980 89 T CA -0.303 61.963 62.100 0.278 0.000 1.012 89 T CB 0.713 69.706 68.868 0.208 0.000 0.936 89 T HN 0.408 nan 8.240 nan 0.000 0.457 90 F N 2.883 122.810 119.950 -0.039 0.000 2.460 90 F HA 0.469 4.997 4.527 0.001 0.000 0.341 90 F C -0.107 175.554 175.800 -0.232 0.000 1.130 90 F CA -0.856 56.976 58.000 -0.279 0.000 0.962 90 F CB 1.073 39.821 39.000 -0.419 0.000 1.171 90 F HN 0.306 nan 8.300 nan 0.000 0.436 91 K N 5.755 125.788 120.400 -0.611 0.000 2.414 91 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 91 K C 0.282 176.586 176.600 -0.494 0.000 1.037 91 K CA 0.018 56.057 56.287 -0.414 0.000 0.980 91 K CB 1.179 33.464 32.500 -0.359 0.000 1.280 91 K HN 0.991 nan 8.250 nan 0.000 0.451 92 T N 0.709 115.126 114.554 -0.228 0.000 13.398 92 T HA -0.233 4.117 4.350 -0.000 0.000 0.418 92 T C 0.546 175.197 174.700 -0.083 0.000 1.446 92 T CA 2.137 64.181 62.100 -0.095 0.000 2.363 92 T CB -0.859 67.963 68.868 -0.076 0.000 2.794 92 T HN 0.861 nan 8.240 nan 0.000 0.571 93 D N 1.931 122.110 120.400 -0.369 0.000 2.615 93 D HA 0.186 4.826 4.640 -0.000 0.000 0.274 93 D C 0.015 176.098 176.300 -0.361 0.000 1.512 93 D CA 0.173 54.058 54.000 -0.191 0.000 0.803 93 D CB -0.253 40.558 40.800 0.018 0.000 1.182 93 D HN 0.941 nan 8.370 nan 0.000 0.473 94 H N -2.057 116.314 119.070 -1.164 0.000 3.003 94 H HA 0.393 4.949 4.556 0.000 0.000 0.327 94 H C -1.717 173.093 175.328 -0.862 0.000 1.353 94 H CA -0.931 54.667 56.048 -0.750 0.000 1.142 94 H CB -0.041 29.556 29.762 -0.274 0.000 1.864 94 H HN -0.204 nan 8.280 nan 0.000 0.529 95 F N 1.505 121.355 119.950 -0.167 0.000 2.410 95 F HA 0.245 4.772 4.527 -0.001 0.000 0.348 95 F C 1.639 177.403 175.800 -0.061 0.000 1.106 95 F CA 0.560 58.528 58.000 -0.054 0.000 1.163 95 F CB 1.790 40.861 39.000 0.117 0.000 1.129 95 F HN 0.748 nan 8.300 nan 0.000 0.516 96 T N -1.822 112.789 114.554 0.094 0.000 2.975 96 T HA 0.143 4.493 4.350 -0.000 0.000 0.257 96 T C -0.013 174.813 174.700 0.211 0.000 1.003 96 T CA 0.038 62.189 62.100 0.085 0.000 0.932 96 T CB -0.109 68.729 68.868 -0.050 0.000 1.087 96 T HN 0.644 nan 8.240 nan 0.000 0.512 97 H N 0.004 119.141 119.070 0.111 0.000 3.085 97 H HA 0.529 5.085 4.556 -0.000 0.000 0.356 97 H C -2.062 173.324 175.328 0.096 0.000 1.178 97 H CA -0.377 55.724 56.048 0.088 0.000 1.214 97 H CB 2.200 32.001 29.762 0.065 0.000 1.881 97 H HN 0.138 nan 8.280 nan 0.000 0.538 98 S N 2.566 117.892 115.700 -0.623 0.000 2.519 98 S HA 0.113 4.583 4.470 -0.000 0.000 0.309 98 S C -0.935 173.315 174.600 -0.583 0.000 1.100 98 S CA -0.734 57.219 58.200 -0.411 0.000 1.059 98 S CB 0.994 64.065 63.200 -0.216 0.000 1.008 98 S HN 0.657 nan 8.310 nan 0.000 0.478 99 D N 3.838 124.114 120.400 -0.206 0.000 2.470 99 D HA 0.179 4.819 4.640 -0.000 0.000 0.226 99 D C -0.591 175.705 176.300 -0.007 0.000 1.196 99 D CA -0.161 53.827 54.000 -0.020 0.000 0.979 99 D CB 0.095 40.957 40.800 0.104 0.000 1.059 99 D HN 0.403 nan 8.370 nan 0.000 0.515 100 D N 4.054 124.443 120.400 -0.018 0.000 2.390 100 D HA 0.169 4.809 4.640 -0.000 0.000 0.249 100 D C -1.920 174.403 176.300 0.039 0.000 1.144 100 D CA -1.137 52.877 54.000 0.023 0.000 0.880 100 D CB 0.538 41.352 40.800 0.024 0.000 1.182 100 D HN 0.327 nan 8.370 nan 0.000 0.451 101 P HA 0.209 nan 4.420 nan 0.000 0.271 101 P C -0.485 176.829 177.300 0.025 0.000 1.218 101 P CA -0.172 62.928 63.100 0.000 0.000 0.780 101 P CB 1.023 32.676 31.700 -0.079 0.000 0.901 102 E N 0.536 120.757 120.200 0.034 0.000 2.343 102 E HA 0.652 5.002 4.350 -0.000 0.000 0.270 102 E C -1.440 175.192 176.600 0.053 0.000 0.895 102 E CA -0.900 55.537 56.400 0.062 0.000 0.767 102 E CB 1.996 31.758 29.700 0.103 0.000 1.248 102 E HN 0.143 nan 8.360 nan 0.000 0.440 103 L N 1.272 122.541 121.223 0.077 0.000 2.555 103 L HA 0.432 4.772 4.340 -0.000 0.000 0.264 103 L C -1.707 175.271 176.870 0.181 0.000 0.972 103 L CA -0.047 54.835 54.840 0.071 0.000 0.876 103 L CB 1.591 43.643 42.059 -0.012 0.000 1.216 103 L HN 0.480 nan 8.230 nan 0.000 0.415 104 S N 4.083 119.848 115.700 0.108 0.000 2.569 104 S HA 0.724 5.194 4.470 -0.000 0.000 0.280 104 S C -1.494 173.048 174.600 -0.097 0.000 1.111 104 S CA -0.573 57.603 58.200 -0.041 0.000 0.887 104 S CB 2.197 65.097 63.200 -0.500 0.000 1.095 104 S HN 0.543 nan 8.310 nan 0.000 0.476 105 L N 3.096 124.255 121.223 -0.107 0.000 2.265 105 L HA 0.571 4.911 4.340 -0.000 0.000 0.289 105 L C -1.761 174.932 176.870 -0.295 0.000 1.033 105 L CA -0.133 54.645 54.840 -0.103 0.000 0.814 105 L CB -0.228 41.834 42.059 0.005 0.000 1.203 105 L HN 0.647 nan 8.230 nan 0.000 0.423 106 Y N 3.260 123.563 120.300 0.004 0.000 2.487 106 Y HA 0.759 5.309 4.550 -0.000 0.000 0.337 106 Y C 0.359 176.191 175.900 -0.112 0.000 1.076 106 Y CA -0.816 57.253 58.100 -0.051 0.000 1.115 106 Y CB 1.802 40.228 38.460 -0.056 0.000 1.235 106 Y HN 0.677 nan 8.280 nan 0.000 0.468 107 A N 3.131 125.973 122.820 0.036 0.000 2.288 107 A HA 0.780 5.100 4.320 -0.000 0.000 0.320 107 A C -1.423 176.043 177.584 -0.197 0.000 1.217 107 A CA -0.440 51.536 52.037 -0.101 0.000 0.840 107 A CB 0.217 19.172 19.000 -0.074 0.000 1.179 107 A HN 0.617 nan 8.150 nan 0.000 0.504 108 L N 1.453 122.402 121.223 -0.457 0.000 2.301 108 L HA 0.664 5.004 4.340 -0.000 0.000 0.264 108 L C 0.321 176.934 176.870 -0.429 0.000 1.016 108 L CA -0.267 54.248 54.840 -0.541 0.000 0.821 108 L CB 1.867 43.394 42.059 -0.886 0.000 1.346 108 L HN 0.750 nan 8.230 nan 0.000 0.429 109 R N 0.562 120.960 120.500 -0.171 0.000 2.480 109 R HA 0.390 4.730 4.340 -0.000 0.000 0.306 109 R C -1.002 175.395 176.300 0.162 0.000 0.958 109 R CA -0.861 55.252 56.100 0.022 0.000 0.861 109 R CB 1.609 31.917 30.300 0.013 0.000 1.171 109 R HN 0.761 nan 8.270 nan 0.000 0.445 110 D N 0.958 121.543 120.400 0.308 0.000 2.356 110 D HA -0.009 4.631 4.640 -0.000 0.000 0.258 110 D C 0.409 176.776 176.300 0.112 0.000 1.279 110 D CA -0.285 53.861 54.000 0.244 0.000 1.016 110 D CB 0.372 41.271 40.800 0.165 0.000 1.107 110 D HN 0.190 nan 8.370 nan 0.000 0.544 111 S N -1.458 114.285 115.700 0.072 0.000 2.474 111 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 111 S C 1.452 176.073 174.600 0.035 0.000 0.997 111 S CA 0.689 58.915 58.200 0.043 0.000 0.949 111 S CB -0.671 62.547 63.200 0.030 0.000 0.766 111 S HN 0.580 nan 8.310 nan 0.000 0.517 112 I N -2.795 117.798 120.570 0.039 0.000 3.816 112 I HA 0.507 4.677 4.170 -0.000 0.000 0.334 112 I C 0.878 177.019 176.117 0.040 0.000 1.551 112 I CA -0.136 61.183 61.300 0.032 0.000 1.153 112 I CB -0.331 37.683 38.000 0.024 0.000 1.197 112 I HN 0.178 nan 8.210 nan 0.000 0.439 113 G N 1.666 110.497 108.800 0.052 0.000 2.179 113 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 113 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 113 G C 0.145 175.085 174.900 0.066 0.000 1.010 113 G CA 0.509 45.640 45.100 0.051 0.000 0.736 113 G HN 0.514 nan 8.290 nan 0.000 0.513 114 T N 2.603 117.213 114.554 0.093 0.000 2.752 114 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 114 T C -2.019 172.795 174.700 0.190 0.000 0.923 114 T CA -0.588 61.581 62.100 0.115 0.000 1.112 114 T CB 1.640 70.571 68.868 0.105 0.000 0.884 114 T HN 0.184 nan 8.240 nan 0.000 0.525 115 P HA 0.411 nan 4.420 nan 0.000 0.271 115 P C -0.722 176.717 177.300 0.233 0.000 1.216 115 P CA -0.435 62.728 63.100 0.105 0.000 0.776 115 P CB 0.296 32.019 31.700 0.039 0.000 0.881 116 F N 0.090 120.053 119.950 0.022 0.000 2.685 116 F HA 0.685 5.213 4.527 0.000 0.000 0.315 116 F C -1.900 173.923 175.800 0.038 0.000 1.126 116 F CA -1.494 56.522 58.000 0.028 0.000 0.950 116 F CB 0.914 39.932 39.000 0.030 0.000 1.360 116 F HN -0.028 nan 8.300 nan 0.000 0.469 117 L N 2.242 123.555 121.223 0.150 0.000 2.331 117 L HA 0.676 5.016 4.340 -0.000 0.000 0.275 117 L C -1.301 175.663 176.870 0.158 0.000 1.022 117 L CA -1.169 53.702 54.840 0.052 0.000 0.812 117 L CB 1.915 44.007 42.059 0.055 0.000 1.257 117 L HN 0.685 nan 8.230 nan 0.000 0.435 118 L N 3.649 124.946 121.223 0.122 0.000 2.372 118 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 118 L C -1.225 175.774 176.870 0.215 0.000 0.988 118 L CA -0.384 54.581 54.840 0.208 0.000 0.833 118 L CB 1.644 43.831 42.059 0.213 0.000 1.236 118 L HN 0.434 nan 8.230 nan 0.000 0.410 119 L N 5.694 127.026 121.223 0.181 0.000 2.261 119 L HA 0.874 5.214 4.340 -0.000 0.000 0.289 119 L C -0.422 176.553 176.870 0.175 0.000 1.059 119 L CA 0.238 55.165 54.840 0.145 0.000 0.816 119 L CB 0.607 42.717 42.059 0.085 0.000 1.191 119 L HN 0.809 nan 8.230 nan 0.000 0.431 120 A N 3.283 126.220 122.820 0.195 0.000 2.515 120 A HA 0.988 5.308 4.320 -0.000 0.000 0.298 120 A C -0.099 177.579 177.584 0.157 0.000 1.059 120 A CA 0.120 52.271 52.037 0.190 0.000 0.698 120 A CB 1.476 20.616 19.000 0.235 0.000 1.289 120 A HN 1.319 nan 8.150 nan 0.000 0.404 121 G N -0.518 108.345 108.800 0.106 0.000 2.302 121 G HA2 0.336 4.296 3.960 -0.000 0.000 0.264 121 G HA3 0.336 4.296 3.960 -0.000 0.000 0.264 121 G C -1.137 173.775 174.900 0.020 0.000 1.335 121 G CA -0.639 44.502 45.100 0.068 0.000 0.982 121 G HN 1.063 nan 8.290 nan 0.000 0.473 122 L N 1.338 122.550 121.223 -0.018 0.000 2.410 122 L HA 0.301 4.641 4.340 -0.000 0.000 0.273 122 L C 1.092 177.906 176.870 -0.093 0.000 1.152 122 L CA -0.199 54.615 54.840 -0.044 0.000 0.855 122 L CB 1.017 43.036 42.059 -0.068 0.000 1.129 122 L HN 0.730 nan 8.230 nan 0.000 0.463 123 E N 6.243 126.412 120.200 -0.052 0.000 2.415 123 E HA 0.081 4.431 4.350 -0.000 0.000 0.260 123 E C -2.141 174.413 176.600 -0.077 0.000 1.016 123 E CA -1.469 54.881 56.400 -0.082 0.000 0.924 123 E CB 0.711 30.424 29.700 0.022 0.000 0.961 123 E HN 0.270 nan 8.360 nan 0.000 0.459 124 P HA 0.004 nan 4.420 nan 0.000 0.272 124 P C -0.368 177.038 177.300 0.176 0.000 1.223 124 P CA 0.010 63.050 63.100 -0.100 0.000 0.784 124 P CB 0.859 32.375 31.700 -0.307 0.000 0.923 125 D N 0.626 121.064 120.400 0.063 0.000 2.213 125 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 125 D C 0.733 176.993 176.300 -0.066 0.000 0.961 125 D CA 1.055 55.071 54.000 0.027 0.000 0.853 125 D CB 0.392 41.178 40.800 -0.024 0.000 0.967 125 D HN 0.307 nan 8.370 nan 0.000 0.496 126 L N -0.208 121.009 121.223 -0.008 0.000 2.319 126 L HA 0.326 4.666 4.340 -0.000 0.000 0.267 126 L C 0.250 177.167 176.870 0.078 0.000 1.011 126 L CA -0.907 53.915 54.840 -0.030 0.000 0.818 126 L CB 1.632 43.689 42.059 -0.004 0.000 1.316 126 L HN -0.184 nan 8.230 nan 0.000 0.432 127 K N 0.370 120.807 120.400 0.062 0.000 3.148 127 K HA -0.230 4.090 4.320 -0.000 0.000 0.267 127 K C 0.265 177.075 176.600 0.349 0.000 0.996 127 K CA 0.297 56.682 56.287 0.164 0.000 0.737 127 K CB -0.996 31.598 32.500 0.157 0.000 1.308 127 K HN 0.548 nan 8.250 nan 0.000 0.470 128 W N 1.128 122.479 121.300 0.085 0.000 2.321 128 W HA -0.181 4.479 4.660 -0.000 0.000 0.306 128 W C 1.984 178.603 176.519 0.166 0.000 1.217 128 W CA 1.345 58.775 57.345 0.141 0.000 1.257 128 W CB -0.274 29.233 29.460 0.079 0.000 1.145 128 W HN 0.302 nan 8.180 nan 0.000 0.509 129 E N -0.645 119.762 120.200 0.345 0.000 2.107 129 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 129 E C 2.136 178.842 176.600 0.177 0.000 0.982 129 E CA 0.871 57.402 56.400 0.218 0.000 0.809 129 E CB -0.511 29.289 29.700 0.168 0.000 0.756 129 E HN 0.327 nan 8.360 nan 0.000 0.459 130 R N 0.041 120.663 120.500 0.203 0.000 2.075 130 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 130 R C 2.292 178.740 176.300 0.245 0.000 1.126 130 R CA 0.960 57.175 56.100 0.192 0.000 0.963 130 R CB -0.321 30.090 30.300 0.186 0.000 0.858 130 R HN 0.144 nan 8.270 nan 0.000 0.435 131 F N 0.682 120.712 119.950 0.134 0.000 2.075 131 F HA -0.192 4.335 4.527 -0.000 0.000 0.297 131 F C 1.844 177.663 175.800 0.033 0.000 1.113 131 F CA 1.580 59.641 58.000 0.102 0.000 1.218 131 F CB -0.105 38.913 39.000 0.031 0.000 0.984 131 F HN -0.031 nan 8.300 nan 0.000 0.472 132 I N -0.108 120.351 120.570 -0.185 0.000 2.315 132 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 132 I C 2.254 178.243 176.117 -0.214 0.000 1.117 132 I CA 1.645 62.742 61.300 -0.339 0.000 1.404 132 I CB -0.661 37.252 38.000 -0.146 0.000 1.071 132 I HN 0.188 nan 8.210 nan 0.000 0.419 133 T N 0.567 115.078 114.554 -0.071 0.000 2.788 133 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 133 T C 1.999 176.666 174.700 -0.056 0.000 1.044 133 T CA 1.406 63.474 62.100 -0.053 0.000 1.139 133 T CB -0.210 68.666 68.868 0.013 0.000 0.867 133 T HN 0.477 nan 8.240 nan 0.000 0.454 134 A N 0.822 123.641 122.820 -0.002 0.000 1.898 134 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 134 A C 2.549 180.079 177.584 -0.089 0.000 1.181 134 A CA 1.161 53.239 52.037 0.067 0.000 0.620 134 A CB -0.894 18.297 19.000 0.318 0.000 0.819 134 A HN 0.355 nan 8.150 nan 0.000 0.442 135 V N 0.170 119.951 119.914 -0.222 0.000 2.343 135 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 135 V C 2.652 178.589 176.094 -0.261 0.000 1.051 135 V CA 2.325 64.451 62.300 -0.290 0.000 1.036 135 V CB -0.833 30.652 31.823 -0.563 0.000 0.654 135 V HN 0.694 nan 8.190 nan 0.000 0.451 136 R N -0.020 120.323 120.500 -0.261 0.000 2.075 136 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 136 R C 2.361 178.539 176.300 -0.204 0.000 1.126 136 R CA 1.755 57.696 56.100 -0.265 0.000 0.963 136 R CB -0.340 29.807 30.300 -0.255 0.000 0.858 136 R HN 0.521 nan 8.270 nan 0.000 0.435 137 L N 0.737 121.871 121.223 -0.148 0.000 2.046 137 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 137 L C 2.113 178.920 176.870 -0.105 0.000 1.077 137 L CA 1.360 56.143 54.840 -0.096 0.000 0.747 137 L CB -0.194 41.840 42.059 -0.041 0.000 0.896 137 L HN 0.291 nan 8.230 nan 0.000 0.432 138 L N -0.353 120.778 121.223 -0.154 0.000 2.017 138 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 138 L C 2.850 179.635 176.870 -0.141 0.000 1.073 138 L CA 1.198 55.930 54.840 -0.179 0.000 0.745 138 L CB -0.847 41.043 42.059 -0.282 0.000 0.894 138 L HN 0.395 nan 8.230 nan 0.000 0.432 139 A N 0.006 122.731 122.820 -0.159 0.000 1.908 139 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 139 A C 2.124 179.646 177.584 -0.104 0.000 1.181 139 A CA 1.834 53.783 52.037 -0.146 0.000 0.627 139 A CB -0.460 18.409 19.000 -0.219 0.000 0.818 139 A HN 0.471 nan 8.150 nan 0.000 0.445 140 E N -0.694 119.448 120.200 -0.096 0.000 2.077 140 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 140 E C 2.232 178.827 176.600 -0.008 0.000 0.989 140 E CA 0.883 57.280 56.400 -0.005 0.000 0.800 140 E CB -0.153 29.567 29.700 0.033 0.000 0.746 140 E HN 0.307 nan 8.360 nan 0.000 0.452 141 R N 0.438 120.918 120.500 -0.033 0.000 2.159 141 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 141 R C 2.019 178.302 176.300 -0.027 0.000 1.131 141 R CA 0.912 56.995 56.100 -0.027 0.000 0.982 141 R CB -0.404 29.874 30.300 -0.037 0.000 0.868 141 R HN 0.291 nan 8.270 nan 0.000 0.453 142 L N -0.636 120.564 121.223 -0.037 0.000 2.607 142 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 142 L C 0.836 177.701 176.870 -0.008 0.000 1.123 142 L CA 0.354 55.175 54.840 -0.031 0.000 0.890 142 L CB 0.103 42.133 42.059 -0.048 0.000 1.103 142 L HN 0.314 nan 8.230 nan 0.000 0.468 143 G N 0.791 109.593 108.800 0.003 0.000 2.160 143 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 143 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 143 G C 0.242 175.162 174.900 0.034 0.000 1.022 143 G CA 0.002 45.116 45.100 0.023 0.000 0.741 143 G HN 0.089 nan 8.290 nan 0.000 0.508 144 V N 0.681 120.608 119.914 0.022 0.000 2.584 144 V HA 0.086 4.206 4.120 -0.000 0.000 0.303 144 V C 1.926 178.059 176.094 0.065 0.000 1.035 144 V CA 1.496 63.813 62.300 0.028 0.000 1.172 144 V CB 0.790 32.601 31.823 -0.019 0.000 0.896 144 V HN 0.752 nan 8.190 nan 0.000 0.486 145 R N 3.498 124.037 120.500 0.065 0.000 2.237 145 R HA 0.237 4.577 4.340 -0.000 0.000 0.195 145 R C 0.680 177.026 176.300 0.077 0.000 0.956 145 R CA 0.091 56.235 56.100 0.073 0.000 1.029 145 R CB 0.553 30.886 30.300 0.055 0.000 0.972 145 R HN 0.692 nan 8.270 nan 0.000 0.493 146 Q N 0.730 120.570 119.800 0.068 0.000 2.327 146 Q HA 0.245 4.585 4.340 -0.000 0.000 0.265 146 Q C -1.722 174.316 176.000 0.063 0.000 0.993 146 Q CA -0.510 55.332 55.803 0.064 0.000 0.885 146 Q CB 2.667 31.439 28.738 0.056 0.000 1.379 146 Q HN 0.134 nan 8.270 nan 0.000 0.408 147 T N 4.584 119.175 114.554 0.062 0.000 2.779 147 T HA 0.577 4.927 4.350 -0.000 0.000 0.280 147 T C -0.372 174.396 174.700 0.113 0.000 0.987 147 T CA -0.327 61.828 62.100 0.091 0.000 0.966 147 T CB 0.390 69.289 68.868 0.051 0.000 0.933 147 T HN 0.428 nan 8.240 nan 0.000 0.442 148 I N 2.630 123.273 120.570 0.121 0.000 2.410 148 I HA 0.521 4.691 4.170 -0.000 0.000 0.286 148 I C 0.714 176.690 176.117 -0.236 0.000 1.009 148 I CA -0.857 60.447 61.300 0.007 0.000 1.111 148 I CB 1.713 39.753 38.000 0.065 0.000 1.262 148 I HN 0.683 nan 8.210 nan 0.000 0.443 149 G N 6.869 115.428 108.800 -0.402 0.000 2.389 149 G HA2 0.755 4.715 3.960 -0.000 0.000 0.328 149 G HA3 0.755 4.715 3.960 -0.000 0.000 0.328 149 G C -0.796 173.929 174.900 -0.291 0.000 1.133 149 G CA -0.568 44.009 45.100 -0.871 0.000 0.891 149 G HN 0.440 nan 8.290 nan 0.000 0.485 150 L N 1.230 122.332 121.223 -0.202 0.000 2.329 150 L HA 0.797 5.137 4.340 -0.000 0.000 0.279 150 L C 0.572 177.495 176.870 0.089 0.000 1.014 150 L CA -0.763 54.084 54.840 0.012 0.000 0.814 150 L CB 2.078 44.155 42.059 0.030 0.000 1.257 150 L HN 0.690 nan 8.230 nan 0.000 0.424 151 G N 0.371 109.264 108.800 0.154 0.000 2.672 151 G HA2 0.710 4.670 3.960 -0.000 0.000 0.292 151 G HA3 0.710 4.670 3.960 -0.000 0.000 0.292 151 G C -1.079 173.919 174.900 0.163 0.000 1.375 151 G CA -0.369 44.849 45.100 0.196 0.000 0.890 151 G HN 0.552 nan 8.290 nan 0.000 0.476 152 T N -2.591 112.027 114.554 0.106 0.000 2.906 152 T HA 0.776 5.126 4.350 -0.000 0.000 0.295 152 T C -1.383 173.283 174.700 -0.057 0.000 1.075 152 T CA -1.009 61.121 62.100 0.050 0.000 1.005 152 T CB 1.994 70.869 68.868 0.011 0.000 1.136 152 T HN 1.537 nan 8.240 nan 0.000 0.498 153 V N 2.376 122.225 119.914 -0.108 0.000 2.817 153 V HA 0.610 4.730 4.120 -0.000 0.000 0.303 153 V C -2.958 172.931 176.094 -0.341 0.000 1.151 153 V CA -2.172 59.959 62.300 -0.282 0.000 0.929 153 V CB 2.543 34.112 31.823 -0.422 0.000 1.030 153 V HN 0.887 nan 8.190 nan 0.000 0.427 154 P HA 0.411 nan 4.420 nan 0.000 0.271 154 P C -0.845 175.868 177.300 -0.979 0.000 1.216 154 P CA -0.014 62.698 63.100 -0.648 0.000 0.771 154 P CB 0.369 31.642 31.700 -0.712 0.000 0.864 155 M N 1.208 120.403 119.600 -0.675 0.000 2.575 155 M HA 0.411 4.891 4.480 -0.000 0.000 0.284 155 M C -0.310 175.909 176.300 -0.134 0.000 1.253 155 M CA -1.015 54.030 55.300 -0.425 0.000 0.861 155 M CB 2.082 34.553 32.600 -0.214 0.000 1.733 155 M HN 0.226 nan 8.290 nan 0.000 0.462 156 A N 2.110 125.025 122.820 0.159 0.000 3.048 156 A HA 0.480 4.800 4.320 -0.000 0.000 0.264 156 A C 0.011 177.649 177.584 0.090 0.000 1.796 156 A CA -0.303 51.877 52.037 0.240 0.000 1.445 156 A CB -1.192 18.011 19.000 0.338 0.000 1.074 156 A HN 0.631 nan 8.150 nan 0.000 0.621 157 V N -2.099 117.805 119.914 -0.017 0.000 3.001 157 V HA 0.852 4.972 4.120 -0.000 0.000 0.314 157 V C -3.161 172.908 176.094 -0.041 0.000 1.099 157 V CA -2.733 59.589 62.300 0.036 0.000 0.989 157 V CB 2.098 33.971 31.823 0.082 0.000 1.040 157 V HN 0.289 nan 8.190 nan 0.000 0.434 158 P HA 0.419 nan 4.420 nan 0.000 0.285 158 P C -0.010 177.213 177.300 -0.129 0.000 1.269 158 P CA -0.294 62.778 63.100 -0.046 0.000 0.844 158 P CB 0.507 32.125 31.700 -0.136 0.000 1.094 159 H N -0.791 118.217 119.070 -0.103 0.000 2.539 159 H HA 0.043 4.599 4.556 0.000 0.000 0.267 159 H C 0.414 175.725 175.328 -0.029 0.000 0.982 159 H CA 0.952 56.935 56.048 -0.109 0.000 1.146 159 H CB -0.948 28.735 29.762 -0.131 0.000 1.382 159 H HN 0.334 nan 8.280 nan 0.000 0.577 160 T N -1.650 112.580 114.554 -0.539 0.000 3.086 160 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 160 T C 0.768 175.278 174.700 -0.316 0.000 1.074 160 T CA -0.508 61.331 62.100 -0.435 0.000 0.988 160 T CB 0.454 69.052 68.868 -0.449 0.000 0.988 160 T HN 0.015 nan 8.240 nan 0.000 0.530 161 R N 1.561 121.820 120.500 -0.401 0.000 2.854 161 R HA 0.575 4.915 4.340 -0.000 0.000 0.271 161 R C -3.008 173.080 176.300 -0.354 0.000 0.996 161 R CA -2.753 53.005 56.100 -0.569 0.000 0.961 161 R CB 0.226 29.640 30.300 -1.478 0.000 1.182 161 R HN 0.080 nan 8.270 nan 0.000 0.479 162 P HA 0.049 nan 4.420 nan 0.000 0.266 162 P C -0.014 177.316 177.300 0.051 0.000 1.186 162 P CA 0.247 63.346 63.100 -0.002 0.000 0.767 162 P CB 0.367 32.126 31.700 0.100 0.000 0.820 163 I N 1.967 122.571 120.570 0.058 0.000 2.533 163 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 163 I C 1.218 177.384 176.117 0.083 0.000 1.109 163 I CA 0.268 61.618 61.300 0.084 0.000 1.412 163 I CB 0.379 38.426 38.000 0.079 0.000 1.396 163 I HN 0.420 nan 8.210 nan 0.000 0.543 164 T N 4.221 118.820 114.554 0.074 0.000 2.936 164 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 164 T C -0.401 174.133 174.700 -0.276 0.000 1.003 164 T CA -0.934 61.133 62.100 -0.055 0.000 1.005 164 T CB 2.251 71.078 68.868 -0.069 0.000 1.097 164 T HN 0.611 nan 8.240 nan 0.000 0.532 165 M N 2.218 121.611 119.600 -0.345 0.000 2.294 165 M HA 0.352 4.832 4.480 -0.000 0.000 0.280 165 M C -1.179 175.072 176.300 -0.081 0.000 1.085 165 M CA -0.502 54.679 55.300 -0.199 0.000 0.969 165 M CB 2.162 34.829 32.600 0.111 0.000 1.770 165 M HN 1.031 nan 8.290 nan 0.000 0.485 166 T N 1.837 116.417 114.554 0.043 0.000 2.837 166 T HA 0.876 5.226 4.350 -0.000 0.000 0.285 166 T C -0.245 174.405 174.700 -0.083 0.000 0.984 166 T CA -0.586 61.557 62.100 0.071 0.000 1.049 166 T CB 1.458 70.438 68.868 0.186 0.000 0.947 166 T HN 0.744 nan 8.240 nan 0.000 0.472 167 A N 3.021 125.615 122.820 -0.377 0.000 2.355 167 A HA 0.822 5.142 4.320 -0.000 0.000 0.324 167 A C -0.585 176.795 177.584 -0.339 0.000 1.117 167 A CA -1.091 50.577 52.037 -0.616 0.000 0.785 167 A CB 0.683 18.974 19.000 -1.181 0.000 1.254 167 A HN 1.153 nan 8.150 nan 0.000 0.453 168 H N -0.872 117.973 119.070 -0.374 0.000 2.851 168 H HA 0.876 5.432 4.556 -0.000 0.000 0.372 168 H C -0.518 174.669 175.328 -0.234 0.000 1.158 168 H CA -0.411 55.500 56.048 -0.229 0.000 1.159 168 H CB 1.867 31.541 29.762 -0.146 0.000 1.757 168 H HN 0.769 nan 8.280 nan 0.000 0.546 169 S N 0.767 116.436 115.700 -0.052 0.000 2.597 169 S HA 0.134 4.604 4.470 -0.000 0.000 0.274 169 S C -0.666 173.934 174.600 0.000 0.000 1.132 169 S CA -0.566 57.595 58.200 -0.065 0.000 0.835 169 S CB 0.878 64.007 63.200 -0.117 0.000 1.092 169 S HN 0.973 nan 8.310 nan 0.000 0.457 170 N N 2.002 120.707 118.700 0.009 0.000 2.280 170 N HA 0.106 4.846 4.740 -0.000 0.000 0.192 170 N C -0.252 175.266 175.510 0.012 0.000 1.109 170 N CA -0.064 52.998 53.050 0.019 0.000 0.855 170 N CB -0.345 38.156 38.487 0.023 0.000 0.974 170 N HN 0.452 nan 8.380 nan 0.000 0.482 171 N N 0.966 119.671 118.700 0.008 0.000 2.569 171 N HA 0.257 4.997 4.740 -0.000 0.000 0.254 171 N C 0.348 175.869 175.510 0.018 0.000 1.004 171 N CA -0.423 52.635 53.050 0.013 0.000 0.904 171 N CB 1.134 39.630 38.487 0.015 0.000 1.165 171 N HN -0.065 nan 8.380 nan 0.000 0.513 172 R N 1.512 122.026 120.500 0.023 0.000 2.159 172 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 172 R C 1.110 177.438 176.300 0.046 0.000 1.131 172 R CA 1.240 57.360 56.100 0.033 0.000 0.982 172 R CB 0.212 30.530 30.300 0.031 0.000 0.868 172 R HN 0.661 nan 8.270 nan 0.000 0.453 173 E N 0.310 120.534 120.200 0.040 0.000 2.204 173 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 173 E C 1.472 178.110 176.600 0.064 0.000 0.990 173 E CA 0.681 57.108 56.400 0.045 0.000 0.821 173 E CB 0.104 29.824 29.700 0.034 0.000 0.750 173 E HN 0.329 nan 8.360 nan 0.000 0.477 174 L N 0.585 121.847 121.223 0.065 0.000 2.478 174 L HA 0.013 4.353 4.340 -0.000 0.000 0.223 174 L C 1.411 178.373 176.870 0.153 0.000 1.140 174 L CA 0.404 55.297 54.840 0.088 0.000 0.842 174 L CB 0.110 42.200 42.059 0.052 0.000 0.953 174 L HN 0.249 nan 8.230 nan 0.000 0.452 175 I N -4.877 115.789 120.570 0.161 0.000 3.241 175 I HA 0.171 4.341 4.170 -0.000 0.000 0.333 175 I C 1.349 177.651 176.117 0.308 0.000 1.534 175 I CA -0.128 61.354 61.300 0.304 0.000 0.979 175 I CB 0.329 38.407 38.000 0.130 0.000 1.497 175 I HN -0.064 nan 8.210 nan 0.000 0.530 176 S N -1.228 114.583 115.700 0.185 0.000 2.515 176 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 176 S C 1.020 175.657 174.600 0.063 0.000 0.987 176 S CA 0.714 58.980 58.200 0.109 0.000 0.936 176 S CB -0.340 62.897 63.200 0.063 0.000 0.766 176 S HN 0.458 nan 8.310 nan 0.000 0.528 177 D N 0.536 120.953 120.400 0.028 0.000 2.349 177 D HA 0.279 4.919 4.640 -0.000 0.000 0.224 177 D C -0.354 175.727 176.300 -0.366 0.000 1.029 177 D CA 0.279 54.154 54.000 -0.208 0.000 0.879 177 D CB -0.041 40.543 40.800 -0.359 0.000 0.906 177 D HN 0.398 nan 8.370 nan 0.000 0.528 178 F N 0.447 120.423 119.950 0.044 0.000 2.523 178 F HA 0.401 4.928 4.527 -0.000 0.000 0.329 178 F C 0.422 176.245 175.800 0.039 0.000 1.061 178 F CA -0.942 57.087 58.000 0.048 0.000 0.967 178 F CB 1.266 40.307 39.000 0.068 0.000 1.218 178 F HN -0.409 nan 8.300 nan 0.000 0.480 179 Q N 1.891 121.838 119.800 0.245 0.000 2.394 179 Q HA 0.348 4.688 4.340 -0.000 0.000 0.261 179 Q C -2.588 173.501 176.000 0.147 0.000 1.023 179 Q CA -2.070 53.820 55.803 0.146 0.000 0.720 179 Q CB 0.859 29.652 28.738 0.093 0.000 1.241 179 Q HN 0.294 nan 8.270 nan 0.000 0.483 180 P HA 0.064 nan 4.420 nan 0.000 0.270 180 P C -0.026 177.317 177.300 0.072 0.000 1.242 180 P CA 0.061 63.208 63.100 0.079 0.000 0.768 180 P CB 0.516 32.245 31.700 0.049 0.000 0.820 181 S N 3.167 118.921 115.700 0.090 0.000 2.489 181 S HA 0.427 4.897 4.470 -0.000 0.000 0.237 181 S C 0.068 174.703 174.600 0.060 0.000 1.220 181 S CA -0.576 57.688 58.200 0.105 0.000 1.231 181 S CB -0.776 62.557 63.200 0.221 0.000 0.900 181 S HN 0.314 nan 8.310 nan 0.000 0.492 182 I N 0.716 121.294 120.570 0.014 0.000 2.607 182 I HA 0.383 4.553 4.170 -0.000 0.000 0.290 182 I C -0.191 175.919 176.117 -0.012 0.000 1.129 182 I CA -0.532 60.756 61.300 -0.020 0.000 1.042 182 I CB 2.438 40.374 38.000 -0.106 0.000 1.242 182 I HN 0.169 nan 8.210 nan 0.000 0.421 183 S N 2.590 118.289 115.700 -0.002 0.000 2.718 183 S HA 0.267 4.737 4.470 -0.000 0.000 0.292 183 S C -0.205 174.391 174.600 -0.006 0.000 1.125 183 S CA -0.693 57.507 58.200 -0.000 0.000 1.013 183 S CB 1.056 64.261 63.200 0.009 0.000 1.192 183 S HN 0.613 nan 8.310 nan 0.000 0.535 184 E N 1.309 121.508 120.200 -0.002 0.000 2.498 184 E HA 0.141 4.491 4.350 -0.000 0.000 0.252 184 E C -0.567 176.034 176.600 0.002 0.000 1.025 184 E CA 0.137 56.535 56.400 -0.004 0.000 0.938 184 E CB -0.253 29.446 29.700 -0.001 0.000 0.947 184 E HN 0.403 nan 8.360 nan 0.000 0.478 185 I N 0.324 120.894 120.570 0.001 0.000 3.145 185 I HA 0.424 4.594 4.170 -0.000 0.000 0.313 185 I C -0.896 175.232 176.117 0.018 0.000 1.122 185 I CA -1.255 60.057 61.300 0.020 0.000 0.987 185 I CB 2.078 40.105 38.000 0.046 0.000 1.236 185 I HN 0.196 nan 8.210 nan 0.000 0.453 186 Q N 3.097 122.916 119.800 0.031 0.000 2.333 186 Q HA 0.564 4.904 4.340 -0.000 0.000 0.265 186 Q C -0.788 175.247 176.000 0.057 0.000 0.989 186 Q CA -0.688 55.131 55.803 0.026 0.000 0.842 186 Q CB 2.893 31.641 28.738 0.017 0.000 1.262 186 Q HN 0.700 nan 8.270 nan 0.000 0.451 187 V N -0.080 119.873 119.914 0.065 0.000 2.864 187 V HA 0.724 4.844 4.120 -0.000 0.000 0.314 187 V C -2.480 173.675 176.094 0.102 0.000 1.073 187 V CA -2.304 60.064 62.300 0.112 0.000 0.956 187 V CB 1.144 33.075 31.823 0.179 0.000 1.023 187 V HN 0.523 nan 8.190 nan 0.000 0.435 188 P HA 0.408 nan 4.420 nan 0.000 0.269 188 P C 0.236 177.605 177.300 0.115 0.000 1.215 188 P CA 0.392 63.586 63.100 0.156 0.000 0.780 188 P CB 0.383 32.231 31.700 0.246 0.000 0.898 189 G N 0.630 109.480 108.800 0.083 0.000 2.444 189 G HA2 0.502 4.462 3.960 -0.000 0.000 0.268 189 G HA3 0.502 4.462 3.960 -0.000 0.000 0.268 189 G C -0.396 174.425 174.900 -0.131 0.000 1.203 189 G CA -0.338 44.775 45.100 0.021 0.000 0.835 189 G HN 0.604 nan 8.290 nan 0.000 0.543 190 S N -0.038 115.332 115.700 -0.550 0.000 2.638 190 S HA 0.668 5.138 4.470 -0.000 0.000 0.302 190 S C 1.230 175.234 174.600 -0.992 0.000 1.096 190 S CA 0.021 57.708 58.200 -0.855 0.000 0.953 190 S CB 1.845 64.178 63.200 -1.444 0.000 1.107 190 S HN 1.183 nan 8.310 nan 0.000 0.503 191 A N 1.543 123.583 122.820 -1.300 0.000 1.933 191 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 191 A C 2.245 179.512 177.584 -0.528 0.000 1.175 191 A CA 1.940 53.236 52.037 -1.235 0.000 0.628 191 A CB -1.458 16.921 19.000 -1.035 0.000 0.814 191 A HN 0.788 nan 8.150 nan 0.000 0.444 192 S N 0.167 115.678 115.700 -0.315 0.000 2.368 192 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 192 S C 1.963 176.539 174.600 -0.041 0.000 1.030 192 S CA 1.411 59.581 58.200 -0.050 0.000 0.999 192 S CB -0.399 62.904 63.200 0.171 0.000 0.844 192 S HN 0.676 nan 8.310 nan 0.000 0.459 193 N N 1.222 119.840 118.700 -0.137 0.000 2.171 193 N HA 0.008 4.748 4.740 -0.000 0.000 0.184 193 N C 1.578 177.060 175.510 -0.046 0.000 1.021 193 N CA 0.586 53.597 53.050 -0.065 0.000 0.854 193 N CB -0.630 37.777 38.487 -0.133 0.000 0.994 193 N HN 0.214 nan 8.380 nan 0.000 0.426 194 L N 1.040 122.189 121.223 -0.124 0.000 2.083 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 194 L C 2.026 178.886 176.870 -0.017 0.000 1.083 194 L CA 1.045 55.873 54.840 -0.021 0.000 0.752 194 L CB -0.865 41.169 42.059 -0.041 0.000 0.899 194 L HN 0.114 nan 8.230 nan 0.000 0.433 195 L N -0.161 120.972 121.223 -0.151 0.000 1.994 195 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 195 L C 2.483 179.267 176.870 -0.143 0.000 1.071 195 L CA 2.291 56.999 54.840 -0.220 0.000 0.745 195 L CB -0.934 40.871 42.059 -0.423 0.000 0.892 195 L HN 0.512 nan 8.230 nan 0.000 0.431 196 E N -1.666 118.484 120.200 -0.083 0.000 2.086 196 E HA -0.353 3.997 4.350 -0.000 0.000 0.200 196 E C 2.250 178.904 176.600 0.090 0.000 1.012 196 E CA 2.022 58.446 56.400 0.040 0.000 0.812 196 E CB -0.509 29.283 29.700 0.153 0.000 0.743 196 E HN 0.643 nan 8.360 nan 0.000 0.453 197 Y N 1.046 121.337 120.300 -0.015 0.000 2.163 197 Y HA -0.133 4.417 4.550 -0.000 0.000 0.288 197 Y C 2.274 178.181 175.900 0.011 0.000 1.136 197 Y CA 1.670 59.770 58.100 -0.001 0.000 1.147 197 Y CB -0.029 38.426 38.460 -0.007 0.000 0.987 197 Y HN -0.052 nan 8.280 nan 0.000 0.509 198 R N -0.562 119.932 120.500 -0.010 0.000 2.096 198 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 198 R C 2.225 178.551 176.300 0.042 0.000 1.127 198 R CA 1.626 57.704 56.100 -0.037 0.000 0.968 198 R CB -0.838 29.493 30.300 0.052 0.000 0.861 198 R HN 0.420 nan 8.270 nan 0.000 0.440 199 M N 0.574 120.185 119.600 0.018 0.000 2.117 199 M HA -0.094 4.386 4.480 -0.000 0.000 0.262 199 M C 2.145 178.521 176.300 0.127 0.000 1.065 199 M CA 1.787 57.125 55.300 0.064 0.000 1.114 199 M CB -0.412 32.160 32.600 -0.048 0.000 1.361 199 M HN 0.159 nan 8.290 nan 0.000 0.408 200 A N -0.902 121.922 122.820 0.006 0.000 1.898 200 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 200 A C 2.031 179.539 177.584 -0.127 0.000 1.181 200 A CA 1.701 53.715 52.037 -0.037 0.000 0.620 200 A CB -0.795 18.174 19.000 -0.051 0.000 0.819 200 A HN 0.661 nan 8.150 nan 0.000 0.442 201 Q N -1.308 118.326 119.800 -0.278 0.000 2.368 201 Q HA -0.187 4.153 4.340 -0.000 0.000 0.210 201 Q C 0.746 176.527 176.000 -0.366 0.000 0.982 201 Q CA 1.418 56.995 55.803 -0.378 0.000 0.884 201 Q CB -0.188 28.234 28.738 -0.528 0.000 0.933 201 Q HN 0.898 nan 8.270 nan 0.000 0.460 202 H N -1.833 117.196 119.070 -0.069 0.000 2.505 202 H HA 0.230 4.787 4.556 0.000 0.000 0.289 202 H C 0.845 176.076 175.328 -0.162 0.000 1.052 202 H CA 0.337 56.354 56.048 -0.052 0.000 1.156 202 H CB 0.859 30.656 29.762 0.058 0.000 1.507 202 H HN 0.352 nan 8.280 nan 0.000 0.548 203 G N 0.522 109.280 108.800 -0.071 0.000 2.159 203 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.256 203 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.256 203 G C -0.132 174.669 174.900 -0.165 0.000 0.977 203 G CA -0.248 44.775 45.100 -0.129 0.000 0.652 203 G HN 0.473 nan 8.290 nan 0.000 0.531 204 H N 0.552 119.626 119.070 0.007 0.000 2.582 204 H HA 0.343 4.899 4.556 0.000 0.000 0.345 204 H C 0.477 175.803 175.328 -0.003 0.000 1.104 204 H CA -0.030 56.019 56.048 0.002 0.000 1.390 204 H CB 1.162 30.923 29.762 -0.002 0.000 1.461 204 H HN 0.474 nan 8.280 nan 0.000 0.551 205 E N 2.597 122.870 120.200 0.121 0.000 2.265 205 E HA 0.221 4.571 4.350 -0.000 0.000 0.272 205 E C -0.624 176.016 176.600 0.067 0.000 1.067 205 E CA -0.526 55.915 56.400 0.069 0.000 0.900 205 E CB 0.381 30.112 29.700 0.052 0.000 1.017 205 E HN 0.393 nan 8.360 nan 0.000 0.431 206 V N 2.085 122.025 119.914 0.043 0.000 2.769 206 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 206 V C -0.747 175.328 176.094 -0.031 0.000 1.061 206 V CA -0.803 61.515 62.300 0.030 0.000 0.931 206 V CB 1.712 33.567 31.823 0.054 0.000 1.010 206 V HN 0.438 nan 8.190 nan 0.000 0.433 207 V N 2.428 122.285 119.914 -0.095 0.000 3.012 207 V HA 1.018 5.138 4.120 -0.000 0.000 0.307 207 V C -0.049 175.758 176.094 -0.477 0.000 1.166 207 V CA 0.605 62.723 62.300 -0.304 0.000 0.974 207 V CB 1.990 33.612 31.823 -0.334 0.000 1.040 207 V HN 1.692 nan 8.190 nan 0.000 0.428 208 G N 3.734 111.993 108.800 -0.903 0.000 2.612 208 G HA2 0.772 4.732 3.960 -0.000 0.000 0.298 208 G HA3 0.772 4.732 3.960 -0.000 0.000 0.298 208 G C -1.908 172.126 174.900 -1.444 0.000 1.336 208 G CA -0.614 43.883 45.100 -1.004 0.000 0.953 208 G HN 0.638 nan 8.290 nan 0.000 0.482 209 F N 0.410 120.154 119.950 -0.344 0.000 2.507 209 F HA 0.467 4.994 4.527 -0.000 0.000 0.328 209 F C 0.301 176.104 175.800 0.006 0.000 1.136 209 F CA -0.718 57.155 58.000 -0.211 0.000 0.930 209 F CB 3.008 41.920 39.000 -0.147 0.000 1.166 209 F HN 0.218 nan 8.300 nan 0.000 0.436 210 T N 3.546 118.267 114.554 0.278 0.000 2.821 210 T HA 0.335 4.685 4.350 -0.000 0.000 0.307 210 T C -0.527 174.392 174.700 0.365 0.000 1.034 210 T CA -0.421 61.889 62.100 0.351 0.000 0.953 210 T CB 1.236 70.400 68.868 0.493 0.000 0.968 210 T HN 0.409 nan 8.240 nan 0.000 0.462 211 V N 5.096 125.175 119.914 0.276 0.000 2.607 211 V HA 0.314 4.434 4.120 -0.000 0.000 0.289 211 V C -0.183 176.111 176.094 0.332 0.000 1.053 211 V CA -0.522 61.925 62.300 0.244 0.000 0.996 211 V CB 0.597 32.505 31.823 0.142 0.000 0.995 211 V HN 0.882 nan 8.190 nan 0.000 0.476 212 H N 4.685 123.798 119.070 0.072 0.000 2.604 212 H HA 0.502 5.058 4.556 -0.000 0.000 0.306 212 H C -0.646 174.652 175.328 -0.049 0.000 1.075 212 H CA -0.840 55.216 56.048 0.014 0.000 1.357 212 H CB 1.657 31.445 29.762 0.043 0.000 1.426 212 H HN 0.472 nan 8.280 nan 0.000 0.470 213 V N 5.950 125.834 119.914 -0.050 0.000 2.495 213 V HA 0.184 4.304 4.120 -0.000 0.000 0.298 213 V C -2.155 173.731 176.094 -0.346 0.000 1.031 213 V CA -2.288 59.902 62.300 -0.184 0.000 0.871 213 V CB 1.735 33.447 31.823 -0.187 0.000 0.988 213 V HN 0.679 nan 8.190 nan 0.000 0.432 214 P HA -0.009 nan 4.420 nan 0.000 0.262 214 P C 0.862 177.734 177.300 -0.713 0.000 1.182 214 P CA 0.307 62.996 63.100 -0.686 0.000 0.761 214 P CB 0.188 31.271 31.700 -1.028 0.000 0.795 215 H N 2.457 121.254 119.070 -0.455 0.000 2.491 215 H HA -0.153 4.402 4.556 -0.000 0.000 0.290 215 H C 0.858 176.048 175.328 -0.230 0.000 1.050 215 H CA 1.108 56.938 56.048 -0.364 0.000 1.309 215 H CB -0.642 28.934 29.762 -0.310 0.000 1.392 215 H HN 0.535 nan 8.280 nan 0.000 0.554 216 Y N 0.089 120.304 120.300 -0.140 0.000 2.502 216 Y HA 0.345 4.895 4.550 -0.000 0.000 0.295 216 Y C 1.251 177.067 175.900 -0.139 0.000 1.193 216 Y CA -0.291 57.781 58.100 -0.046 0.000 1.295 216 Y CB -0.217 38.201 38.460 -0.070 0.000 1.059 216 Y HN 0.066 nan 8.280 nan 0.000 0.514 217 L N -0.163 120.781 121.223 -0.464 0.000 3.014 217 L HA 0.195 4.535 4.340 -0.000 0.000 0.263 217 L C 1.292 177.970 176.870 -0.320 0.000 1.207 217 L CA -0.026 54.568 54.840 -0.411 0.000 1.017 217 L CB 0.166 41.820 42.059 -0.676 0.000 1.360 217 L HN 0.140 nan 8.230 nan 0.000 0.560 218 T N -0.214 114.196 114.554 -0.240 0.000 2.803 218 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 218 T C 1.323 175.894 174.700 -0.215 0.000 1.052 218 T CA 1.431 63.407 62.100 -0.206 0.000 1.136 218 T CB -0.083 68.707 68.868 -0.129 0.000 0.864 218 T HN 0.410 nan 8.240 nan 0.000 0.467 219 Q N 1.283 120.980 119.800 -0.171 0.000 2.182 219 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 219 Q C -0.226 175.688 176.000 -0.145 0.000 0.861 219 Q CA -0.163 55.579 55.803 -0.102 0.000 1.098 219 Q CB 0.689 29.439 28.738 0.020 0.000 1.188 219 Q HN 0.509 nan 8.270 nan 0.000 0.464 220 T N -3.366 110.974 114.554 -0.356 0.000 2.896 220 T HA 0.309 4.659 4.350 -0.000 0.000 0.297 220 T C -0.595 173.908 174.700 -0.328 0.000 1.108 220 T CA -0.997 60.979 62.100 -0.207 0.000 1.004 220 T CB 1.808 70.631 68.868 -0.076 0.000 1.159 220 T HN -0.177 nan 8.240 nan 0.000 0.499 221 D N 1.424 121.817 120.400 -0.011 0.000 2.412 221 D HA 0.141 4.780 4.640 -0.000 0.000 0.257 221 D C -1.131 175.207 176.300 0.065 0.000 1.217 221 D CA 0.559 54.599 54.000 0.067 0.000 0.897 221 D CB 0.041 40.913 40.800 0.120 0.000 1.132 221 D HN 0.553 nan 8.370 nan 0.000 0.493 222 Y N 4.289 124.526 120.300 -0.106 0.000 2.837 222 Y HA 0.285 4.835 4.550 0.000 0.000 0.356 222 Y C -1.974 173.887 175.900 -0.066 0.000 1.035 222 Y CA -2.490 55.549 58.100 -0.100 0.000 1.165 222 Y CB 1.271 39.645 38.460 -0.144 0.000 1.147 222 Y HN 0.248 nan 8.280 nan 0.000 0.628 223 P HA -0.258 nan 4.420 nan 0.000 0.217 223 P C 1.452 178.571 177.300 -0.301 0.000 1.148 223 P CA 2.310 65.280 63.100 -0.217 0.000 0.834 223 P CB 0.276 31.863 31.700 -0.187 0.000 0.783 224 A N 0.028 122.517 122.820 -0.552 0.000 1.908 224 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 224 A C 2.339 179.791 177.584 -0.220 0.000 1.181 224 A CA 2.215 53.988 52.037 -0.441 0.000 0.627 224 A CB -1.562 17.055 19.000 -0.638 0.000 0.818 224 A HN 0.224 nan 8.150 nan 0.000 0.445 225 A N -0.131 122.609 122.820 -0.133 0.000 1.908 225 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 225 A C 2.535 180.116 177.584 -0.005 0.000 1.181 225 A CA 2.299 54.362 52.037 0.044 0.000 0.627 225 A CB -1.100 17.998 19.000 0.163 0.000 0.818 225 A HN 1.117 nan 8.150 nan 0.000 0.445 226 A N -0.928 121.870 122.820 -0.036 0.000 1.883 226 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 226 A C 2.217 179.759 177.584 -0.069 0.000 1.186 226 A CA 1.930 53.946 52.037 -0.035 0.000 0.624 226 A CB -0.720 18.256 19.000 -0.041 0.000 0.822 226 A HN 0.664 nan 8.150 nan 0.000 0.444 227 Q N -0.614 119.116 119.800 -0.117 0.000 2.045 227 Q HA -0.228 4.112 4.340 -0.000 0.000 0.206 227 Q C 2.275 178.217 176.000 -0.097 0.000 0.991 227 Q CA 2.036 57.761 55.803 -0.130 0.000 0.851 227 Q CB -0.398 28.248 28.738 -0.154 0.000 0.911 227 Q HN 0.625 nan 8.270 nan 0.000 0.418 228 A N 0.654 123.428 122.820 -0.077 0.000 1.892 228 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 228 A C 2.078 179.610 177.584 -0.086 0.000 1.188 228 A CA 1.671 53.670 52.037 -0.064 0.000 0.631 228 A CB -0.904 18.083 19.000 -0.022 0.000 0.822 228 A HN 0.453 nan 8.150 nan 0.000 0.447 229 L N -0.755 120.433 121.223 -0.059 0.000 1.970 229 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 229 L C 2.644 179.446 176.870 -0.113 0.000 1.071 229 L CA 1.424 56.222 54.840 -0.069 0.000 0.751 229 L CB -0.614 41.449 42.059 0.006 0.000 0.889 229 L HN 0.376 nan 8.230 nan 0.000 0.432 230 L N -0.593 120.585 121.223 -0.074 0.000 2.079 230 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 230 L C 2.539 179.345 176.870 -0.107 0.000 1.081 230 L CA 1.291 56.090 54.840 -0.069 0.000 0.752 230 L CB -0.512 41.530 42.059 -0.028 0.000 0.896 230 L HN 0.337 nan 8.230 nan 0.000 0.433 231 E N -0.420 119.710 120.200 -0.117 0.000 2.077 231 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 231 E C 2.163 178.661 176.600 -0.170 0.000 0.989 231 E CA 1.168 57.495 56.400 -0.122 0.000 0.800 231 E CB 0.034 29.669 29.700 -0.108 0.000 0.746 231 E HN 0.277 nan 8.360 nan 0.000 0.452 232 Q N 0.210 119.856 119.800 -0.255 0.000 2.167 232 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 232 Q C 1.913 177.663 176.000 -0.416 0.000 0.970 232 Q CA 0.913 56.452 55.803 -0.440 0.000 0.855 232 Q CB 0.062 28.318 28.738 -0.802 0.000 0.911 232 Q HN 0.118 nan 8.270 nan 0.000 0.438 233 V N 0.320 120.070 119.914 -0.275 0.000 2.307 233 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 233 V C 2.224 178.238 176.094 -0.135 0.000 1.045 233 V CA 1.610 63.826 62.300 -0.139 0.000 1.024 233 V CB -1.193 30.573 31.823 -0.095 0.000 0.651 233 V HN 0.484 nan 8.190 nan 0.000 0.449 234 A N -0.119 122.614 122.820 -0.146 0.000 1.892 234 A HA -0.336 3.984 4.320 -0.000 0.000 0.218 234 A C 2.325 179.850 177.584 -0.098 0.000 1.188 234 A CA 2.566 54.525 52.037 -0.130 0.000 0.631 234 A CB -0.551 18.387 19.000 -0.105 0.000 0.822 234 A HN 0.539 nan 8.150 nan 0.000 0.447 235 K N -1.351 118.992 120.400 -0.096 0.000 2.002 235 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 235 K C 2.019 178.605 176.600 -0.024 0.000 1.048 235 K CA 1.928 58.177 56.287 -0.063 0.000 0.930 235 K CB -0.322 32.133 32.500 -0.076 0.000 0.714 235 K HN 0.452 nan 8.250 nan 0.000 0.438 236 T N -0.713 113.840 114.554 -0.003 0.000 2.904 236 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 236 T C 1.493 176.219 174.700 0.044 0.000 1.059 236 T CA 1.187 63.333 62.100 0.075 0.000 1.137 236 T CB 0.054 69.052 68.868 0.217 0.000 0.879 236 T HN 0.473 nan 8.240 nan 0.000 0.467 237 G N 0.147 108.945 108.800 -0.004 0.000 3.088 237 G HA2 0.252 4.212 3.960 -0.000 0.000 0.217 237 G HA3 0.252 4.212 3.960 -0.000 0.000 0.217 237 G C 0.402 175.278 174.900 -0.041 0.000 1.159 237 G CA 0.132 45.217 45.100 -0.025 0.000 0.760 237 G HN 0.309 nan 8.290 nan 0.000 0.550 238 S N -0.993 114.683 115.700 -0.040 0.000 3.783 238 S HA -0.144 4.326 4.470 -0.000 0.000 0.360 238 S C 0.054 174.619 174.600 -0.058 0.000 1.006 238 S CA 0.461 58.639 58.200 -0.035 0.000 1.115 238 S CB -1.791 61.402 63.200 -0.011 0.000 0.893 238 S HN 0.439 nan 8.310 nan 0.000 0.475 239 L N 0.511 121.672 121.223 -0.104 0.000 2.342 239 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 239 L C 0.388 177.198 176.870 -0.100 0.000 1.008 239 L CA -0.703 54.052 54.840 -0.141 0.000 0.818 239 L CB 1.479 43.336 42.059 -0.337 0.000 1.296 239 L HN 0.159 nan 8.230 nan 0.000 0.427 240 Q N 3.283 123.047 119.800 -0.059 0.000 2.372 240 Q HA 0.546 4.886 4.340 -0.000 0.000 0.259 240 Q C -1.321 174.669 176.000 -0.016 0.000 0.993 240 Q CA -0.222 55.562 55.803 -0.032 0.000 0.854 240 Q CB 1.700 30.433 28.738 -0.009 0.000 1.231 240 Q HN 0.441 nan 8.270 nan 0.000 0.462 241 L N 5.166 126.376 121.223 -0.021 0.000 2.287 241 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 241 L C -1.944 174.954 176.870 0.048 0.000 1.022 241 L CA -2.191 52.659 54.840 0.018 0.000 0.814 241 L CB 1.231 43.292 42.059 0.003 0.000 1.217 241 L HN 0.400 nan 8.230 nan 0.000 0.420 242 P HA 0.045 nan 4.420 nan 0.000 0.262 242 P C 0.395 177.803 177.300 0.179 0.000 1.455 242 P CA 0.119 63.270 63.100 0.085 0.000 1.217 242 P CB 0.454 32.190 31.700 0.059 0.000 1.625 243 L N 1.672 122.955 121.223 0.100 0.000 2.607 243 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 243 L C 2.349 179.207 176.870 -0.021 0.000 1.123 243 L CA 0.298 55.163 54.840 0.041 0.000 0.890 243 L CB -0.300 41.731 42.059 -0.046 0.000 1.103 243 L HN 0.200 nan 8.230 nan 0.000 0.468 244 A N 0.364 123.199 122.820 0.025 0.000 1.940 244 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 244 A C 2.258 179.839 177.584 -0.005 0.000 1.176 244 A CA 1.764 53.800 52.037 -0.000 0.000 0.631 244 A CB -0.568 18.438 19.000 0.011 0.000 0.814 244 A HN 0.202 nan 8.150 nan 0.000 0.446 245 V N -0.553 119.391 119.914 0.050 0.000 2.427 245 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 245 V C 2.434 178.510 176.094 -0.031 0.000 1.051 245 V CA 1.749 64.079 62.300 0.051 0.000 1.048 245 V CB -0.677 31.233 31.823 0.144 0.000 0.666 245 V HN 0.568 nan 8.190 nan 0.000 0.456 246 L N 0.965 122.081 121.223 -0.179 0.000 2.027 246 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 246 L C 2.495 179.246 176.870 -0.199 0.000 1.074 246 L CA 2.334 56.983 54.840 -0.319 0.000 0.745 246 L CB -1.041 40.591 42.059 -0.712 0.000 0.898 246 L HN 0.218 nan 8.230 nan 0.000 0.433 247 A N -0.789 121.932 122.820 -0.165 0.000 1.908 247 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 247 A C 2.301 179.828 177.584 -0.095 0.000 1.181 247 A CA 1.883 53.846 52.037 -0.124 0.000 0.627 247 A CB -0.812 18.132 19.000 -0.094 0.000 0.818 247 A HN 0.629 nan 8.150 nan 0.000 0.445 248 E N -0.076 120.082 120.200 -0.069 0.000 2.049 248 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 248 E C 2.148 178.715 176.600 -0.055 0.000 1.007 248 E CA 1.431 57.801 56.400 -0.048 0.000 0.809 248 E CB -0.324 29.359 29.700 -0.028 0.000 0.749 248 E HN 0.523 nan 8.360 nan 0.000 0.450 249 A N 1.043 123.826 122.820 -0.062 0.000 1.933 249 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 249 A C 2.383 179.912 177.584 -0.092 0.000 1.175 249 A CA 1.930 53.930 52.037 -0.062 0.000 0.628 249 A CB -0.770 18.197 19.000 -0.054 0.000 0.814 249 A HN 0.457 nan 8.150 nan 0.000 0.444 250 A N -0.071 122.669 122.820 -0.132 0.000 1.877 250 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 250 A C 2.519 180.013 177.584 -0.149 0.000 1.186 250 A CA 2.156 54.077 52.037 -0.193 0.000 0.620 250 A CB -1.059 17.802 19.000 -0.232 0.000 0.822 250 A HN 1.080 nan 8.150 nan 0.000 0.443 251 A N -0.526 122.235 122.820 -0.099 0.000 1.930 251 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 251 A C 1.997 179.559 177.584 -0.037 0.000 1.175 251 A CA 1.800 53.802 52.037 -0.059 0.000 0.627 251 A CB -0.532 18.441 19.000 -0.045 0.000 0.815 251 A HN 0.689 nan 8.150 nan 0.000 0.443 252 E N -0.264 119.913 120.200 -0.039 0.000 2.058 252 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 252 E C 1.851 178.441 176.600 -0.016 0.000 0.997 252 E CA 1.633 58.020 56.400 -0.023 0.000 0.801 252 E CB -0.156 29.530 29.700 -0.023 0.000 0.746 252 E HN 0.295 nan 8.360 nan 0.000 0.450 253 V N 0.743 120.639 119.914 -0.030 0.000 2.358 253 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 253 V C 2.488 178.593 176.094 0.017 0.000 1.047 253 V CA 2.064 64.357 62.300 -0.012 0.000 1.035 253 V CB -0.532 31.273 31.823 -0.029 0.000 0.658 253 V HN 0.327 nan 8.190 nan 0.000 0.452 254 Q N 0.496 120.304 119.800 0.013 0.000 2.077 254 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 254 Q C 2.155 178.201 176.000 0.077 0.000 0.989 254 Q CA 2.439 58.293 55.803 0.086 0.000 0.853 254 Q CB -0.600 28.179 28.738 0.069 0.000 0.907 254 Q HN 0.612 nan 8.270 nan 0.000 0.418 255 A N 0.243 123.087 122.820 0.039 0.000 1.940 255 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 255 A C 2.056 179.658 177.584 0.030 0.000 1.176 255 A CA 1.858 53.916 52.037 0.034 0.000 0.631 255 A CB -0.586 18.424 19.000 0.016 0.000 0.814 255 A HN 0.393 nan 8.150 nan 0.000 0.446 256 K N -0.565 119.847 120.400 0.019 0.000 2.103 256 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 256 K C 1.716 178.318 176.600 0.004 0.000 1.052 256 K CA 1.111 57.405 56.287 0.011 0.000 0.945 256 K CB -0.230 32.274 32.500 0.007 0.000 0.722 256 K HN 0.520 nan 8.250 nan 0.000 0.443 257 I N 1.125 121.690 120.570 -0.008 0.000 2.353 257 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 257 I C 1.570 177.675 176.117 -0.021 0.000 1.119 257 I CA 0.919 62.176 61.300 -0.072 0.000 1.417 257 I CB -0.216 37.644 38.000 -0.232 0.000 1.078 257 I HN 0.171 nan 8.210 nan 0.000 0.421 258 D N 0.986 121.432 120.400 0.078 0.000 2.133 258 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 258 D C 2.068 178.405 176.300 0.061 0.000 0.997 258 D CA 1.353 55.432 54.000 0.131 0.000 0.840 258 D CB -0.135 40.736 40.800 0.117 0.000 0.947 258 D HN 0.431 nan 8.370 nan 0.000 0.452 259 E N 0.236 120.456 120.200 0.034 0.000 2.072 259 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 259 E C 2.126 178.731 176.600 0.008 0.000 0.985 259 E CA 0.564 56.974 56.400 0.018 0.000 0.801 259 E CB -0.028 29.680 29.700 0.013 0.000 0.750 259 E HN 0.344 nan 8.360 nan 0.000 0.452 260 Q N 0.017 119.818 119.800 0.001 0.000 2.291 260 Q HA -0.106 4.234 4.340 -0.000 0.000 0.205 260 Q C 2.042 178.033 176.000 -0.015 0.000 0.970 260 Q CA 0.827 56.625 55.803 -0.009 0.000 0.876 260 Q CB 0.310 29.039 28.738 -0.015 0.000 0.935 260 Q HN 0.129 nan 8.270 nan 0.000 0.455 261 V N 0.043 119.954 119.914 -0.004 0.000 2.426 261 V HA -0.148 3.972 4.120 -0.000 0.000 0.242 261 V C 1.532 177.624 176.094 -0.004 0.000 1.036 261 V CA 1.166 63.461 62.300 -0.009 0.000 1.044 261 V CB -0.203 31.636 31.823 0.027 0.000 0.688 261 V HN 0.271 nan 8.190 nan 0.000 0.462 262 Q N -0.182 119.624 119.800 0.010 0.000 2.547 262 Q HA 0.101 4.441 4.340 -0.000 0.000 0.217 262 Q C 1.650 177.650 176.000 -0.000 0.000 0.978 262 Q CA 0.773 56.579 55.803 0.006 0.000 0.962 262 Q CB -0.014 28.732 28.738 0.012 0.000 0.990 262 Q HN 0.677 nan 8.270 nan 0.000 0.538 263 A N -0.297 122.521 122.820 -0.004 0.000 2.127 263 A HA 0.115 4.435 4.320 -0.000 0.000 0.204 263 A C 0.921 178.499 177.584 -0.010 0.000 1.243 263 A CA -0.084 51.950 52.037 -0.006 0.000 0.887 263 A CB 0.795 19.793 19.000 -0.005 0.000 0.933 263 A HN 0.125 nan 8.150 nan 0.000 0.479 264 S N 0.121 115.811 115.700 -0.017 0.000 2.532 264 S HA 0.535 5.005 4.470 -0.000 0.000 0.318 264 S C 1.091 175.676 174.600 -0.025 0.000 1.083 264 S CA 0.086 58.273 58.200 -0.021 0.000 1.131 264 S CB 0.826 64.009 63.200 -0.029 0.000 0.973 264 S HN 0.787 nan 8.310 nan 0.000 0.468 265 A N 4.415 127.224 122.820 -0.019 0.000 1.958 265 A HA -0.156 4.164 4.320 -0.000 0.000 0.221 265 A C 1.989 179.558 177.584 -0.025 0.000 1.178 265 A CA 1.921 53.947 52.037 -0.019 0.000 0.642 265 A CB -0.651 18.342 19.000 -0.013 0.000 0.816 265 A HN 0.881 nan 8.150 nan 0.000 0.453 266 E N -0.605 119.579 120.200 -0.026 0.000 2.033 266 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 266 E C 2.094 178.664 176.600 -0.049 0.000 1.011 266 E CA 1.642 58.024 56.400 -0.031 0.000 0.815 266 E CB -0.364 29.320 29.700 -0.027 0.000 0.755 266 E HN 0.414 nan 8.360 nan 0.000 0.451 267 V N 1.390 121.264 119.914 -0.066 0.000 2.287 267 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 267 V C 2.384 178.409 176.094 -0.116 0.000 1.053 267 V CA 1.901 64.132 62.300 -0.114 0.000 1.027 267 V CB -0.817 30.930 31.823 -0.128 0.000 0.646 267 V HN 0.340 nan 8.190 nan 0.000 0.447 268 A N -0.759 122.017 122.820 -0.072 0.000 1.940 268 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 268 A C 2.277 179.830 177.584 -0.050 0.000 1.176 268 A CA 2.277 54.282 52.037 -0.054 0.000 0.631 268 A CB -0.581 18.401 19.000 -0.030 0.000 0.814 268 A HN 0.645 nan 8.150 nan 0.000 0.446 269 Q N -0.113 119.662 119.800 -0.042 0.000 2.079 269 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 269 Q C 1.935 177.915 176.000 -0.032 0.000 0.974 269 Q CA 1.954 57.740 55.803 -0.028 0.000 0.840 269 Q CB -0.244 28.483 28.738 -0.019 0.000 0.898 269 Q HN 0.419 nan 8.270 nan 0.000 0.430 270 V N 0.496 120.377 119.914 -0.056 0.000 2.332 270 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 270 V C 2.398 178.448 176.094 -0.073 0.000 1.055 270 V CA 1.666 63.928 62.300 -0.062 0.000 1.038 270 V CB -0.518 31.238 31.823 -0.112 0.000 0.651 270 V HN 0.262 nan 8.190 nan 0.000 0.450 271 V N 0.215 120.060 119.914 -0.116 0.000 2.323 271 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 271 V C 2.717 178.789 176.094 -0.036 0.000 1.041 271 V CA 1.802 64.053 62.300 -0.081 0.000 1.025 271 V CB -1.214 30.564 31.823 -0.076 0.000 0.656 271 V HN 0.535 nan 8.190 nan 0.000 0.451 272 A N 0.376 123.176 122.820 -0.033 0.000 1.883 272 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 272 A C 2.444 180.032 177.584 0.006 0.000 1.186 272 A CA 2.285 54.312 52.037 -0.016 0.000 0.624 272 A CB -0.920 18.072 19.000 -0.013 0.000 0.822 272 A HN 0.588 nan 8.150 nan 0.000 0.444 273 A N -0.490 122.337 122.820 0.011 0.000 1.940 273 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 273 A C 2.167 179.783 177.584 0.054 0.000 1.176 273 A CA 1.587 53.643 52.037 0.032 0.000 0.631 273 A CB -0.549 18.470 19.000 0.032 0.000 0.814 273 A HN 0.495 nan 8.150 nan 0.000 0.446 274 L N -1.049 120.205 121.223 0.051 0.000 2.109 274 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 274 L C 2.552 179.479 176.870 0.095 0.000 1.086 274 L CA 1.286 56.174 54.840 0.081 0.000 0.760 274 L CB -0.548 41.556 42.059 0.075 0.000 0.910 274 L HN 0.472 nan 8.230 nan 0.000 0.437 275 E N 0.120 120.347 120.200 0.046 0.000 2.058 275 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 275 E C 2.299 178.967 176.600 0.112 0.000 0.997 275 E CA 1.106 57.533 56.400 0.045 0.000 0.801 275 E CB -0.072 29.619 29.700 -0.015 0.000 0.746 275 E HN 0.413 nan 8.360 nan 0.000 0.450 276 R N 0.847 121.397 120.500 0.083 0.000 2.083 276 R HA -0.194 4.146 4.340 -0.000 0.000 0.237 276 R C 2.455 178.823 176.300 0.115 0.000 1.137 276 R CA 1.670 57.821 56.100 0.086 0.000 0.951 276 R CB -0.360 29.976 30.300 0.060 0.000 0.851 276 R HN 0.296 nan 8.270 nan 0.000 0.434 277 Q N -0.483 119.392 119.800 0.124 0.000 2.124 277 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 277 Q C 1.888 177.993 176.000 0.175 0.000 0.977 277 Q CA 1.479 57.365 55.803 0.137 0.000 0.850 277 Q CB -0.241 28.573 28.738 0.127 0.000 0.901 277 Q HN 0.417 nan 8.270 nan 0.000 0.429 278 Y N 2.208 122.551 120.300 0.072 0.000 2.165 278 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 278 Y C 1.586 177.553 175.900 0.112 0.000 1.155 278 Y CA 1.752 59.898 58.100 0.077 0.000 1.164 278 Y CB 0.044 38.528 38.460 0.040 0.000 0.978 278 Y HN 0.095 nan 8.280 nan 0.000 0.513 279 D N 0.016 120.570 120.400 0.257 0.000 2.219 279 D HA -0.132 4.508 4.640 -0.000 0.000 0.205 279 D C 2.195 178.544 176.300 0.083 0.000 0.970 279 D CA 1.194 55.293 54.000 0.166 0.000 0.851 279 D CB -0.449 40.442 40.800 0.152 0.000 0.943 279 D HN 0.511 nan 8.370 nan 0.000 0.488 280 A N 0.402 123.278 122.820 0.093 0.000 1.873 280 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 280 A C 2.073 179.695 177.584 0.063 0.000 1.186 280 A CA 0.706 52.786 52.037 0.072 0.000 0.616 280 A CB -0.981 18.070 19.000 0.085 0.000 0.823 280 A HN 0.205 nan 8.150 nan 0.000 0.442 281 F N 0.955 120.866 119.950 -0.066 0.000 2.126 281 F HA -0.215 4.312 4.527 0.000 0.000 0.299 281 F C 2.650 178.383 175.800 -0.112 0.000 1.096 281 F CA 1.855 59.802 58.000 -0.088 0.000 1.255 281 F CB -0.148 38.780 39.000 -0.121 0.000 0.997 281 F HN 0.232 nan 8.300 nan 0.000 0.479 282 I N -0.773 119.810 120.570 0.022 0.000 2.335 282 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 282 I C 0.841 176.921 176.117 -0.061 0.000 1.129 282 I CA 1.889 63.166 61.300 -0.038 0.000 1.402 282 I CB -1.476 36.499 38.000 -0.042 0.000 1.069 282 I HN 0.004 nan 8.210 nan 0.000 0.424 283 D N 1.700 122.067 120.400 -0.055 0.000 2.597 283 D HA 0.575 5.215 4.640 -0.000 0.000 0.228 283 D C 0.260 176.496 176.300 -0.107 0.000 1.120 283 D CA 1.197 55.162 54.000 -0.058 0.000 1.083 283 D CB -0.160 40.623 40.800 -0.030 0.000 1.116 283 D HN 0.908 nan 8.370 nan 0.000 0.487 305 A N 0.701 123.582 122.820 0.102 0.000 2.016 305 A HA 0.279 4.599 4.320 -0.000 0.000 0.217 305 A C 1.837 179.454 177.584 0.056 0.000 1.162 305 A CA 2.092 54.171 52.037 0.070 0.000 0.662 305 A CB -0.243 18.780 19.000 0.038 0.000 0.812 305 A HN 0.436 nan 8.150 nan 0.000 0.450 306 E N -1.344 118.908 120.200 0.087 0.000 2.158 306 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 306 E C 1.620 178.316 176.600 0.160 0.000 0.982 306 E CA 0.662 57.100 56.400 0.063 0.000 0.823 306 E CB -0.177 29.601 29.700 0.129 0.000 0.766 306 E HN 0.597 nan 8.360 nan 0.000 0.468 307 F N 1.767 121.752 119.950 0.058 0.000 2.146 307 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 307 F C 2.250 178.079 175.800 0.049 0.000 1.096 307 F CA 1.838 59.873 58.000 0.058 0.000 1.275 307 F CB 0.091 39.110 39.000 0.031 0.000 1.008 307 F HN 0.036 nan 8.300 nan 0.000 0.480 308 E N -0.077 120.248 120.200 0.207 0.000 2.106 308 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 308 E C 2.429 179.024 176.600 -0.010 0.000 0.984 308 E CA 0.886 57.350 56.400 0.107 0.000 0.806 308 E CB -0.159 29.602 29.700 0.100 0.000 0.750 308 E HN 0.340 nan 8.360 nan 0.000 0.458 309 R N -0.724 119.731 120.500 -0.075 0.000 2.090 309 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 309 R C 1.943 178.117 176.300 -0.211 0.000 1.110 309 R CA 1.154 57.144 56.100 -0.183 0.000 0.973 309 R CB -0.181 29.937 30.300 -0.304 0.000 0.869 309 R HN 0.221 nan 8.270 nan 0.000 0.440 310 F N 0.323 120.187 119.950 -0.145 0.000 2.234 310 F HA -0.072 4.455 4.527 0.000 0.000 0.296 310 F C 2.165 177.810 175.800 -0.258 0.000 1.089 310 F CA 0.498 58.379 58.000 -0.198 0.000 1.343 310 F CB 0.070 38.933 39.000 -0.228 0.000 1.040 310 F HN 0.009 nan 8.300 nan 0.000 0.498 311 L N -0.440 120.699 121.223 -0.139 0.000 2.027 311 L HA -0.208 4.132 4.340 -0.000 0.000 0.206 311 L C 2.746 179.541 176.870 -0.125 0.000 1.074 311 L CA 1.227 55.925 54.840 -0.236 0.000 0.745 311 L CB -0.746 41.164 42.059 -0.249 0.000 0.898 311 L HN 0.128 nan 8.230 nan 0.000 0.433 312 A N -0.717 122.075 122.820 -0.047 0.000 1.978 312 A HA -0.259 4.061 4.320 -0.000 0.000 0.220 312 A C 2.120 179.692 177.584 -0.020 0.000 1.170 312 A CA 1.530 53.564 52.037 -0.005 0.000 0.636 312 A CB -0.400 18.598 19.000 -0.003 0.000 0.810 312 A HN 0.523 nan 8.150 nan 0.000 0.448 313 Q N -1.028 118.750 119.800 -0.038 0.000 2.079 313 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 313 Q C 2.209 178.187 176.000 -0.037 0.000 0.974 313 Q CA 1.292 57.078 55.803 -0.027 0.000 0.840 313 Q CB -0.169 28.563 28.738 -0.010 0.000 0.898 313 Q HN 0.610 nan 8.270 nan 0.000 0.430 314 Q N -0.046 119.703 119.800 -0.085 0.000 2.224 314 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 314 Q C 1.803 177.729 176.000 -0.124 0.000 0.970 314 Q CA 1.186 56.906 55.803 -0.138 0.000 0.865 314 Q CB -0.127 28.453 28.738 -0.264 0.000 0.922 314 Q HN 0.334 nan 8.270 nan 0.000 0.445 315 A N 0.811 123.581 122.820 -0.083 0.000 2.239 315 A HA -0.064 4.256 4.320 -0.000 0.000 0.209 315 A C 0.800 178.444 177.584 0.100 0.000 1.171 315 A CA 0.364 52.452 52.037 0.085 0.000 0.768 315 A CB -0.015 19.131 19.000 0.244 0.000 0.790 315 A HN 0.232 nan 8.150 nan 0.000 0.478 316 E N 0.000 120.225 120.200 0.041 0.000 2.725 316 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 316 E CA 0.000 56.421 56.400 0.035 0.000 0.976 316 E CB 0.000 29.710 29.700 0.016 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440