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 3o0d_1_A DATA FIRST_RESID 1 DATA SEQUENCE VYTSTETSHI DQESYNFFEK YARLANIGYc VGPGTKIFKP FNcGLQcAHF DATA SEQUENCE PNVELIEEFH DPRLIFDVSG YLAVDHASKQ IYLVIRGTHS LEDVITDIRI DATA SEQUENCE MQAPLTNFDL AANISSTATC DDCLVHNGFI QSYNNTYNQI GPKLDSVIEQ DATA SEQUENCE YPDYQIAVTG HSLGGAAALL FGINLKVNGH DPLVVTLGQP IVGNAGFANW DATA SEQUENCE VDKLFFGQEN PDVSKVSKDR KLYRITHRGD IVPQVPFWDG YQHCSGEVFI DATA SEQUENCE DWPLIHPPLS NVVMcQGQSN KQcSAGNTLL QQVNVIGNHL QYFVTEGVcG DATA SEQUENCE I 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.962 176.094 -0.221 0.000 1.182 1 V CA 0.000 62.196 62.300 -0.174 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 Y N 2.854 123.171 120.300 0.028 0.000 2.480 2 Y HA 0.518 5.068 4.550 0.000 0.000 0.341 2 Y C 1.184 177.086 175.900 0.003 0.000 1.031 2 Y CA 0.076 58.183 58.100 0.012 0.000 1.295 2 Y CB 1.011 39.474 38.460 0.005 0.000 1.162 2 Y HN 0.796 nan 8.280 nan 0.000 0.523 3 T N -0.532 114.097 114.554 0.125 0.000 2.940 3 T HA 0.821 5.172 4.350 0.000 0.000 0.288 3 T C -0.310 174.418 174.700 0.046 0.000 1.033 3 T CA -0.835 61.302 62.100 0.061 0.000 1.033 3 T CB 2.115 70.999 68.868 0.027 0.000 1.079 3 T HN 0.505 nan 8.240 nan 0.000 0.496 4 S N -0.590 115.117 115.700 0.012 0.000 2.588 4 S HA 0.599 5.069 4.470 0.000 0.000 0.269 4 S C 0.052 174.638 174.600 -0.024 0.000 1.157 4 S CA -0.113 58.084 58.200 -0.003 0.000 0.824 4 S CB 1.395 64.588 63.200 -0.012 0.000 1.126 4 S HN 1.292 nan 8.310 nan 0.000 0.464 5 T N -0.524 114.015 114.554 -0.025 0.000 3.252 5 T HA 0.427 4.777 4.350 0.000 0.000 0.286 5 T C -0.249 174.429 174.700 -0.036 0.000 1.013 5 T CA -0.347 61.731 62.100 -0.038 0.000 0.914 5 T CB -0.240 68.610 68.868 -0.029 0.000 1.131 5 T HN 0.520 nan 8.240 nan 0.000 0.529 6 E N 2.467 122.647 120.200 -0.034 0.000 2.259 6 E HA 0.487 4.837 4.350 0.000 0.000 0.281 6 E C -0.009 176.566 176.600 -0.041 0.000 1.027 6 E CA -0.420 55.961 56.400 -0.031 0.000 0.838 6 E CB 1.211 30.896 29.700 -0.026 0.000 1.066 6 E HN 0.590 nan 8.360 nan 0.000 0.401 7 T N -0.979 113.551 114.554 -0.040 0.000 2.864 7 T HA 0.649 4.999 4.350 0.000 0.000 0.299 7 T C -0.369 174.296 174.700 -0.059 0.000 1.166 7 T CA -0.869 61.201 62.100 -0.049 0.000 1.007 7 T CB 1.803 70.635 68.868 -0.059 0.000 1.219 7 T HN 0.209 nan 8.240 nan 0.000 0.506 8 S N 0.090 115.753 115.700 -0.061 0.000 2.546 8 S HA 0.532 5.002 4.470 0.000 0.000 0.274 8 S C -0.947 173.613 174.600 -0.067 0.000 1.121 8 S CA -0.867 57.307 58.200 -0.042 0.000 0.887 8 S CB 1.054 64.273 63.200 0.032 0.000 1.094 8 S HN 0.729 nan 8.310 nan 0.000 0.474 9 H N 1.586 120.713 119.070 0.094 0.000 2.581 9 H HA 0.542 5.098 4.556 0.000 0.000 0.369 9 H C 0.283 175.689 175.328 0.130 0.000 1.351 9 H CA 0.083 56.198 56.048 0.110 0.000 1.434 9 H CB 0.541 30.353 29.762 0.084 0.000 1.558 9 H HN 0.625 nan 8.280 nan 0.000 0.608 10 I N -1.268 119.490 120.570 0.313 0.000 3.145 10 I HA 0.373 4.543 4.170 0.000 0.000 0.313 10 I C -0.550 175.686 176.117 0.197 0.000 1.122 10 I CA -1.232 60.219 61.300 0.253 0.000 0.987 10 I CB 2.381 40.583 38.000 0.336 0.000 1.236 10 I HN 0.399 nan 8.210 nan 0.000 0.453 11 D N 1.469 121.957 120.400 0.145 0.000 2.440 11 D HA 0.189 4.829 4.640 0.000 0.000 0.258 11 D C 0.510 176.872 176.300 0.103 0.000 1.092 11 D CA -0.475 53.580 54.000 0.091 0.000 1.016 11 D CB 1.227 42.056 40.800 0.048 0.000 1.141 11 D HN 0.715 nan 8.370 nan 0.000 0.552 12 Q N -0.315 119.513 119.800 0.046 0.000 2.167 12 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 12 Q C 1.751 177.796 176.000 0.074 0.000 0.970 12 Q CA 1.850 57.674 55.803 0.035 0.000 0.855 12 Q CB -0.193 28.520 28.738 -0.042 0.000 0.911 12 Q HN 0.698 nan 8.270 nan 0.000 0.438 13 E N -1.008 119.211 120.200 0.031 0.000 2.118 13 E HA -0.172 4.178 4.350 0.000 0.000 0.195 13 E C 1.631 178.226 176.600 -0.008 0.000 0.992 13 E CA 1.394 57.798 56.400 0.007 0.000 0.804 13 E CB -0.047 29.636 29.700 -0.027 0.000 0.741 13 E HN 0.350 nan 8.360 nan 0.000 0.458 14 S N -0.478 115.208 115.700 -0.023 0.000 2.387 14 S HA -0.129 4.342 4.470 0.000 0.000 0.226 14 S C 1.536 176.090 174.600 -0.077 0.000 1.026 14 S CA 0.849 58.955 58.200 -0.157 0.000 0.972 14 S CB -0.397 62.766 63.200 -0.062 0.000 0.814 14 S HN 0.451 nan 8.310 nan 0.000 0.477 15 Y N 3.056 123.378 120.300 0.036 0.000 2.181 15 Y HA -0.180 4.371 4.550 0.000 0.000 0.288 15 Y C 1.941 177.822 175.900 -0.032 0.000 1.146 15 Y CA 1.485 59.675 58.100 0.149 0.000 1.164 15 Y CB -0.236 38.318 38.460 0.156 0.000 0.982 15 Y HN 0.201 nan 8.280 nan 0.000 0.515 16 N N -0.019 118.825 118.700 0.241 0.000 2.309 16 N HA -0.185 4.555 4.740 0.000 0.000 0.182 16 N C 1.591 177.075 175.510 -0.044 0.000 1.018 16 N CA 1.351 54.462 53.050 0.102 0.000 0.876 16 N CB -0.777 37.758 38.487 0.078 0.000 0.972 16 N HN 0.508 nan 8.380 nan 0.000 0.434 17 F N 0.778 120.581 119.950 -0.244 0.000 2.113 17 F HA -0.055 4.472 4.527 0.000 0.000 0.297 17 F C 1.706 177.355 175.800 -0.251 0.000 1.103 17 F CA 1.073 58.909 58.000 -0.272 0.000 1.248 17 F CB -0.332 38.421 39.000 -0.410 0.000 0.999 17 F HN -0.186 nan 8.300 nan 0.000 0.475 18 F N 1.262 121.038 119.950 -0.291 0.000 2.134 18 F HA -0.115 4.412 4.527 0.000 0.000 0.299 18 F C 2.641 177.963 175.800 -0.796 0.000 1.097 18 F CA 1.604 59.274 58.000 -0.549 0.000 1.264 18 F CB -1.402 37.351 39.000 -0.412 0.000 1.001 18 F HN 0.138 nan 8.300 nan 0.000 0.479 19 E N 0.907 120.571 120.200 -0.893 0.000 2.085 19 E HA -0.292 4.058 4.350 0.000 0.000 0.194 19 E C 2.336 178.695 176.600 -0.401 0.000 0.994 19 E CA 1.503 57.411 56.400 -0.821 0.000 0.801 19 E CB -0.162 29.189 29.700 -0.583 0.000 0.743 19 E HN 0.390 nan 8.360 nan 0.000 0.453 20 K N -0.408 119.774 120.400 -0.364 0.000 2.044 20 K HA -0.230 4.090 4.320 0.000 0.000 0.210 20 K C 1.900 178.225 176.600 -0.458 0.000 1.049 20 K CA 1.917 57.994 56.287 -0.350 0.000 0.927 20 K CB -0.289 31.949 32.500 -0.436 0.000 0.713 20 K HN 0.216 nan 8.250 nan 0.000 0.443 21 Y N 0.159 120.293 120.300 -0.276 0.000 2.314 21 Y HA -0.014 4.536 4.550 0.000 0.000 0.293 21 Y C 2.374 178.178 175.900 -0.161 0.000 1.129 21 Y CA 0.927 58.871 58.100 -0.261 0.000 1.201 21 Y CB -0.378 37.890 38.460 -0.320 0.000 0.999 21 Y HN 0.213 nan 8.280 nan 0.000 0.541 22 A N 0.579 123.361 122.820 -0.062 0.000 1.933 22 A HA -0.208 4.112 4.320 0.000 0.000 0.218 22 A C 2.268 179.839 177.584 -0.021 0.000 1.175 22 A CA 1.657 53.692 52.037 -0.002 0.000 0.628 22 A CB -0.493 18.564 19.000 0.095 0.000 0.814 22 A HN 0.402 nan 8.150 nan 0.000 0.444 23 R N -0.643 119.834 120.500 -0.038 0.000 2.075 23 R HA -0.021 4.319 4.340 0.000 0.000 0.232 23 R C 2.080 178.388 176.300 0.015 0.000 1.126 23 R CA 1.390 57.508 56.100 0.030 0.000 0.963 23 R CB -0.570 29.811 30.300 0.134 0.000 0.858 23 R HN 0.489 nan 8.270 nan 0.000 0.435 24 L N 0.418 121.576 121.223 -0.109 0.000 2.046 24 L HA -0.180 4.160 4.340 0.000 0.000 0.208 24 L C 2.742 179.600 176.870 -0.021 0.000 1.077 24 L CA 1.324 56.045 54.840 -0.198 0.000 0.747 24 L CB -0.607 41.168 42.059 -0.472 0.000 0.896 24 L HN 0.252 nan 8.230 nan 0.000 0.432 25 A N 0.359 123.161 122.820 -0.030 0.000 1.908 25 A HA -0.277 4.044 4.320 0.000 0.000 0.218 25 A C 2.148 179.787 177.584 0.091 0.000 1.181 25 A CA 2.074 54.119 52.037 0.014 0.000 0.627 25 A CB -0.819 18.199 19.000 0.029 0.000 0.818 25 A HN 0.560 nan 8.150 nan 0.000 0.445 26 N N 0.751 119.505 118.700 0.090 0.000 2.149 26 N HA -0.147 4.594 4.740 0.000 0.000 0.188 26 N C 1.509 177.124 175.510 0.175 0.000 1.019 26 N CA 1.854 54.991 53.050 0.145 0.000 0.857 26 N CB -0.435 38.071 38.487 0.032 0.000 0.997 26 N HN 0.539 nan 8.380 nan 0.000 0.426 27 I N 0.494 121.134 120.570 0.116 0.000 2.700 27 I HA -0.117 4.053 4.170 0.000 0.000 0.261 27 I C 2.286 178.485 176.117 0.138 0.000 1.219 27 I CA 0.883 62.221 61.300 0.062 0.000 1.463 27 I CB -0.501 37.479 38.000 -0.035 0.000 1.092 27 I HN 0.203 nan 8.210 nan 0.000 0.452 28 G N -0.007 108.909 108.800 0.194 0.000 2.470 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.220 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.220 28 G C 1.233 176.027 174.900 -0.177 0.000 1.121 28 G CA 0.398 45.511 45.100 0.020 0.000 0.766 28 G HN 0.389 nan 8.290 nan 0.000 0.553 29 Y N -0.350 119.954 120.300 0.008 0.000 2.529 29 Y HA 0.095 4.646 4.550 0.000 0.000 0.290 29 Y C 2.291 178.164 175.900 -0.044 0.000 1.177 29 Y CA -0.288 57.802 58.100 -0.017 0.000 1.305 29 Y CB -0.101 38.348 38.460 -0.018 0.000 1.047 29 Y HN 0.165 nan 8.280 nan 0.000 0.522 30 c N -0.465 118.150 118.600 0.026 0.000 2.576 30 c HA 0.202 4.772 4.570 0.000 0.000 0.267 30 c C 0.876 174.901 174.090 -0.109 0.000 1.364 30 c CA -0.494 55.800 56.329 -0.057 0.000 1.723 30 c CB -1.275 41.159 42.510 -0.125 0.000 1.778 30 c HN -0.007 nan 8.230 nan 0.000 0.572 31 V N 1.410 121.265 119.914 -0.100 0.000 2.394 31 V HA 0.791 4.912 4.120 0.000 0.000 0.282 31 V C 0.597 176.621 176.094 -0.118 0.000 1.031 31 V CA 0.839 63.061 62.300 -0.130 0.000 0.881 31 V CB 0.711 32.448 31.823 -0.142 0.000 0.982 31 V HN 0.632 nan 8.190 nan 0.000 0.451 32 G N 6.559 115.249 108.800 -0.184 0.000 2.340 32 G HA2 0.166 4.126 3.960 0.000 0.000 0.282 32 G HA3 0.166 4.126 3.960 0.000 0.000 0.282 32 G C -3.572 171.154 174.900 -0.291 0.000 1.312 32 G CA -0.869 44.059 45.100 -0.286 0.000 0.942 32 G HN 0.498 nan 8.290 nan 0.000 0.495 33 P HA 0.510 nan 4.420 nan 0.000 0.288 33 P C 0.789 178.021 177.300 -0.113 0.000 1.267 33 P CA 1.473 64.449 63.100 -0.207 0.000 0.815 33 P CB 1.408 33.002 31.700 -0.176 0.000 0.989 34 G N 1.030 109.775 108.800 -0.093 0.000 2.199 34 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 34 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 34 G C 0.155 175.023 174.900 -0.053 0.000 0.982 34 G CA 0.486 45.553 45.100 -0.055 0.000 0.632 34 G HN 0.869 nan 8.290 nan 0.000 0.529 35 T N -2.896 111.606 114.554 -0.087 0.000 2.868 35 T HA 0.753 5.103 4.350 0.000 0.000 0.306 35 T C -0.997 173.607 174.700 -0.160 0.000 1.224 35 T CA -0.348 61.700 62.100 -0.086 0.000 1.012 35 T CB 3.208 72.038 68.868 -0.062 0.000 1.221 35 T HN 0.491 nan 8.240 nan 0.000 0.499 36 K N 0.663 120.942 120.400 -0.201 0.000 2.532 36 K HA 0.658 4.978 4.320 0.000 0.000 0.265 36 K C -1.544 174.839 176.600 -0.362 0.000 0.948 36 K CA -0.957 55.108 56.287 -0.370 0.000 0.842 36 K CB 2.280 34.357 32.500 -0.705 0.000 1.392 36 K HN 0.682 nan 8.250 nan 0.000 0.436 37 I N 3.602 123.948 120.570 -0.373 0.000 2.312 37 I HA 0.259 4.430 4.170 0.000 0.000 0.290 37 I C -0.647 175.281 176.117 -0.314 0.000 1.008 37 I CA -0.638 60.470 61.300 -0.319 0.000 1.226 37 I CB 0.550 38.332 38.000 -0.364 0.000 1.371 37 I HN 0.391 nan 8.210 nan 0.000 0.468 38 F N 5.597 125.474 119.950 -0.121 0.000 2.443 38 F HA 0.229 4.756 4.527 0.000 0.000 0.353 38 F C 1.002 176.787 175.800 -0.024 0.000 1.101 38 F CA -0.322 57.642 58.000 -0.060 0.000 1.226 38 F CB 0.411 39.380 39.000 -0.052 0.000 1.140 38 F HN 0.310 nan 8.300 nan 0.000 0.557 39 K N 4.353 124.843 120.400 0.150 0.000 2.436 39 K HA 0.038 4.358 4.320 0.000 0.000 0.275 39 K C -1.552 175.142 176.600 0.157 0.000 0.999 39 K CA -0.951 55.422 56.287 0.144 0.000 0.980 39 K CB 0.315 32.880 32.500 0.109 0.000 0.919 39 K HN 0.327 nan 8.250 nan 0.000 0.484 40 P HA -0.062 nan 4.420 nan 0.000 0.215 40 P C -0.235 177.237 177.300 0.287 0.000 1.157 40 P CA 0.937 64.148 63.100 0.185 0.000 0.856 40 P CB 0.308 32.109 31.700 0.169 0.000 0.786 41 F N -0.186 119.798 119.950 0.057 0.000 2.946 41 F HA 0.326 4.853 4.527 0.000 0.000 0.399 41 F C -1.458 174.373 175.800 0.052 0.000 1.269 41 F CA -0.893 57.122 58.000 0.025 0.000 1.165 41 F CB -0.084 38.938 39.000 0.035 0.000 2.380 41 F HN -0.288 nan 8.300 nan 0.000 0.589 42 N N 2.461 121.122 118.700 -0.065 0.000 2.354 42 N HA 0.566 5.306 4.740 0.000 0.000 0.287 42 N C -0.387 175.093 175.510 -0.050 0.000 1.016 42 N CA -0.156 52.870 53.050 -0.039 0.000 0.871 42 N CB 1.794 40.313 38.487 0.053 0.000 1.299 42 N HN 0.475 nan 8.380 nan 0.000 0.482 43 c N 0.084 118.621 118.600 -0.104 0.000 3.809 43 c HA 0.644 5.214 4.570 0.000 0.000 0.342 43 c C 0.768 174.829 174.090 -0.047 0.000 2.837 43 c CA -0.013 56.270 56.329 -0.077 0.000 1.561 43 c CB -0.963 41.407 42.510 -0.232 0.000 3.062 43 c HN 0.938 nan 8.230 nan 0.000 0.382 44 G N 1.837 110.622 108.800 -0.025 0.000 2.512 44 G HA2 -0.106 3.855 3.960 0.000 0.000 0.240 44 G HA3 -0.106 3.855 3.960 0.000 0.000 0.240 44 G C 0.245 175.157 174.900 0.020 0.000 1.246 44 G CA 0.250 45.346 45.100 -0.006 0.000 0.919 44 G HN 1.242 nan 8.290 nan 0.000 0.577 45 L N 0.483 121.733 121.223 0.044 0.000 2.042 45 L HA -0.006 4.334 4.340 0.000 0.000 0.210 45 L C 2.963 179.952 176.870 0.198 0.000 1.076 45 L CA 3.226 58.124 54.840 0.096 0.000 0.749 45 L CB -0.866 41.255 42.059 0.104 0.000 0.893 45 L HN 0.642 nan 8.230 nan 0.000 0.432 46 Q N -1.441 118.455 119.800 0.161 0.000 2.083 46 Q HA -0.122 4.219 4.340 0.000 0.000 0.198 46 Q C 2.467 178.680 176.000 0.354 0.000 0.969 46 Q CA 1.739 57.685 55.803 0.240 0.000 0.838 46 Q CB -1.017 27.801 28.738 0.133 0.000 0.900 46 Q HN 0.550 nan 8.270 nan 0.000 0.436 47 c N 0.886 119.580 118.600 0.156 0.000 2.419 47 c HA -0.027 4.543 4.570 0.000 0.000 0.281 47 c C 2.697 176.990 174.090 0.338 0.000 1.336 47 c CA 0.542 56.955 56.329 0.140 0.000 1.770 47 c CB -1.146 41.167 42.510 -0.328 0.000 1.929 47 c HN 0.549 nan 8.230 nan 0.000 0.509 48 A N -0.431 122.499 122.820 0.183 0.000 2.125 48 A HA -0.180 4.141 4.320 0.000 0.000 0.219 48 A C 1.405 178.972 177.584 -0.029 0.000 1.156 48 A CA 1.353 53.430 52.037 0.066 0.000 0.671 48 A CB -0.795 18.182 19.000 -0.038 0.000 0.794 48 A HN 0.782 nan 8.150 nan 0.000 0.459 49 H N -2.601 116.465 119.070 -0.008 0.000 2.543 49 H HA 0.241 4.797 4.556 0.000 0.000 0.269 49 H C -0.764 174.153 175.328 -0.684 0.000 1.005 49 H CA 0.418 56.268 56.048 -0.330 0.000 1.146 49 H CB -0.119 29.356 29.762 -0.479 0.000 1.353 49 H HN 0.442 nan 8.280 nan 0.000 0.595 50 F N 1.960 122.031 119.950 0.202 0.000 2.531 50 F HA 0.279 4.806 4.527 0.000 0.000 0.333 50 F C -2.283 173.604 175.800 0.145 0.000 1.292 50 F CA -2.948 55.165 58.000 0.188 0.000 1.184 50 F CB 0.769 39.946 39.000 0.295 0.000 1.426 50 F HN -0.048 nan 8.300 nan 0.000 0.559 51 P HA 0.055 nan 4.420 nan 0.000 0.271 51 P C 0.286 177.666 177.300 0.133 0.000 1.218 51 P CA 0.156 63.329 63.100 0.122 0.000 0.780 51 P CB 0.826 32.555 31.700 0.049 0.000 0.901 52 N N -0.392 118.384 118.700 0.127 0.000 2.741 52 N HA -0.117 4.623 4.740 0.000 0.000 0.250 52 N C -1.054 174.535 175.510 0.132 0.000 1.115 52 N CA 0.540 53.672 53.050 0.137 0.000 0.724 52 N CB -1.355 37.206 38.487 0.123 0.000 1.090 52 N HN 0.163 nan 8.380 nan 0.000 0.558 53 V N 0.913 120.880 119.914 0.088 0.000 2.483 53 V HA 0.424 4.544 4.120 0.000 0.000 0.295 53 V C 0.330 176.392 176.094 -0.053 0.000 1.035 53 V CA -0.610 61.630 62.300 -0.100 0.000 0.896 53 V CB 1.887 33.523 31.823 -0.312 0.000 0.986 53 V HN 0.270 nan 8.190 nan 0.000 0.447 54 E N 4.264 124.401 120.200 -0.104 0.000 2.210 54 E HA 0.581 4.931 4.350 0.000 0.000 0.266 54 E C -1.014 175.572 176.600 -0.023 0.000 0.883 54 E CA -0.997 55.414 56.400 0.020 0.000 0.761 54 E CB 2.238 32.005 29.700 0.110 0.000 1.156 54 E HN 0.439 nan 8.360 nan 0.000 0.412 55 L N 4.514 125.804 121.223 0.111 0.000 2.462 55 L HA 0.057 4.397 4.340 0.000 0.000 0.272 55 L C 0.098 177.033 176.870 0.109 0.000 1.166 55 L CA 0.086 55.016 54.840 0.150 0.000 0.880 55 L CB 0.371 42.555 42.059 0.207 0.000 1.142 55 L HN 0.792 nan 8.230 nan 0.000 0.473 56 I N 2.652 123.290 120.570 0.113 0.000 2.499 56 I HA 0.230 4.400 4.170 0.000 0.000 0.243 56 I C 0.648 176.830 176.117 0.108 0.000 1.085 56 I CA 0.739 62.100 61.300 0.101 0.000 1.422 56 I CB -0.751 37.302 38.000 0.088 0.000 1.165 56 I HN 0.768 nan 8.210 nan 0.000 0.440 57 E N 0.126 120.412 120.200 0.144 0.000 2.363 57 E HA 0.294 4.645 4.350 0.000 0.000 0.281 57 E C -1.216 175.507 176.600 0.204 0.000 0.953 57 E CA -0.431 56.056 56.400 0.146 0.000 0.778 57 E CB 1.941 31.724 29.700 0.139 0.000 1.220 57 E HN 0.110 nan 8.360 nan 0.000 0.431 58 E N 2.247 122.536 120.200 0.149 0.000 2.227 58 E HA 0.515 4.865 4.350 0.000 0.000 0.268 58 E C -0.872 175.852 176.600 0.205 0.000 0.990 58 E CA -0.764 55.703 56.400 0.113 0.000 0.856 58 E CB 1.353 31.054 29.700 0.001 0.000 1.159 58 E HN 0.332 nan 8.360 nan 0.000 0.401 59 F N -0.793 119.196 119.950 0.066 0.000 2.599 59 F HA 0.655 5.182 4.527 0.000 0.000 0.311 59 F C -0.833 175.035 175.800 0.113 0.000 1.076 59 F CA -1.120 56.916 58.000 0.061 0.000 0.937 59 F CB 1.436 40.448 39.000 0.020 0.000 1.282 59 F HN 0.492 nan 8.300 nan 0.000 0.460 60 H N 0.321 119.462 119.070 0.118 0.000 3.128 60 H HA 0.431 4.987 4.556 0.000 0.000 0.336 60 H C -2.514 172.860 175.328 0.077 0.000 1.026 60 H CA -0.515 55.543 56.048 0.018 0.000 1.376 60 H CB 1.570 31.302 29.762 -0.049 0.000 1.882 60 H HN 0.814 nan 8.280 nan 0.000 0.479 61 D N 5.818 126.004 120.400 -0.356 0.000 2.696 61 D HA 0.246 4.886 4.640 0.000 0.000 0.251 61 D C -2.472 173.613 176.300 -0.358 0.000 1.188 61 D CA -2.241 51.602 54.000 -0.262 0.000 0.876 61 D CB 2.987 43.773 40.800 -0.024 0.000 1.334 61 D HN 0.429 nan 8.370 nan 0.000 0.540 62 P HA 0.255 nan 4.420 nan 0.000 0.272 62 P C 0.858 178.246 177.300 0.146 0.000 1.408 62 P CA -0.109 62.883 63.100 -0.179 0.000 0.996 62 P CB 0.704 32.316 31.700 -0.147 0.000 1.481 63 R N -0.369 120.187 120.500 0.093 0.000 2.092 63 R HA 0.123 4.463 4.340 0.000 0.000 0.231 63 R C 0.899 177.270 176.300 0.118 0.000 1.119 63 R CA 0.958 57.122 56.100 0.108 0.000 0.970 63 R CB -0.188 30.152 30.300 0.066 0.000 0.864 63 R HN 0.243 nan 8.270 nan 0.000 0.440 64 L N -0.975 120.329 121.223 0.134 0.000 2.333 64 L HA 0.239 4.579 4.340 0.000 0.000 0.263 64 L C 0.660 177.568 176.870 0.063 0.000 1.014 64 L CA -0.692 54.196 54.840 0.081 0.000 0.820 64 L CB 1.592 43.722 42.059 0.119 0.000 1.352 64 L HN -0.137 nan 8.230 nan 0.000 0.421 65 I N 0.405 120.919 120.570 -0.092 0.000 2.454 65 I HA -0.172 3.999 4.170 0.000 0.000 0.254 65 I C 1.244 177.218 176.117 -0.239 0.000 1.156 65 I CA 1.911 63.033 61.300 -0.297 0.000 1.433 65 I CB -0.074 37.687 38.000 -0.399 0.000 1.082 65 I HN 0.446 nan 8.210 nan 0.000 0.432 66 F N 0.362 120.374 119.950 0.104 0.000 2.639 66 F HA 0.238 4.765 4.527 0.000 0.000 0.300 66 F C 0.783 176.682 175.800 0.164 0.000 1.109 66 F CA -0.612 57.479 58.000 0.152 0.000 1.335 66 F CB -0.485 38.603 39.000 0.146 0.000 1.014 66 F HN -0.064 nan 8.300 nan 0.000 0.537 67 D N 0.237 120.802 120.400 0.275 0.000 2.358 67 D HA 0.357 4.997 4.640 0.000 0.000 0.244 67 D C 0.112 176.510 176.300 0.163 0.000 1.163 67 D CA 0.265 54.386 54.000 0.202 0.000 0.945 67 D CB 1.677 42.560 40.800 0.138 0.000 1.152 67 D HN -0.022 nan 8.370 nan 0.000 0.451 68 V N -2.399 117.603 119.914 0.147 0.000 3.074 68 V HA 0.894 5.014 4.120 0.000 0.000 0.314 68 V C -0.231 175.928 176.094 0.109 0.000 1.117 68 V CA -0.580 61.812 62.300 0.154 0.000 1.014 68 V CB 2.048 34.025 31.823 0.257 0.000 1.057 68 V HN 0.455 nan 8.190 nan 0.000 0.438 69 S N -0.431 115.250 115.700 -0.032 0.000 2.651 69 S HA 1.053 5.523 4.470 0.000 0.000 0.279 69 S C -0.005 174.145 174.600 -0.750 0.000 1.148 69 S CA -0.012 58.015 58.200 -0.290 0.000 0.837 69 S CB 1.695 64.806 63.200 -0.149 0.000 1.138 69 S HN 2.019 nan 8.310 nan 0.000 0.478 70 G N 0.091 108.137 108.800 -1.256 0.000 2.345 70 G HA2 0.449 4.409 3.960 0.000 0.000 0.285 70 G HA3 0.449 4.409 3.960 0.000 0.000 0.285 70 G C -2.344 171.972 174.900 -0.973 0.000 1.297 70 G CA -0.278 44.194 45.100 -1.048 0.000 0.875 70 G HN 1.253 nan 8.290 nan 0.000 0.506 71 Y N -2.148 117.937 120.300 -0.358 0.000 2.638 71 Y HA 0.841 5.391 4.550 0.000 0.000 0.335 71 Y C -1.484 174.518 175.900 0.169 0.000 1.155 71 Y CA -1.624 56.460 58.100 -0.026 0.000 1.046 71 Y CB 1.710 40.159 38.460 -0.019 0.000 1.303 71 Y HN 0.993 nan 8.280 nan 0.000 0.460 72 L N 2.535 123.960 121.223 0.338 0.000 2.341 72 L HA 0.996 5.336 4.340 0.000 0.000 0.278 72 L C -0.886 176.138 176.870 0.256 0.000 1.005 72 L CA -0.689 54.265 54.840 0.191 0.000 0.818 72 L CB 1.224 43.358 42.059 0.125 0.000 1.259 72 L HN 1.088 nan 8.230 nan 0.000 0.418 73 A N 3.969 126.898 122.820 0.182 0.000 2.569 73 A HA 0.892 5.212 4.320 0.000 0.000 0.290 73 A C -1.727 175.751 177.584 -0.177 0.000 1.136 73 A CA -0.598 51.467 52.037 0.047 0.000 0.710 73 A CB 1.907 20.933 19.000 0.044 0.000 1.303 73 A HN 0.469 nan 8.150 nan 0.000 0.413 74 V N 1.552 121.272 119.914 -0.324 0.000 2.487 74 V HA 0.445 4.565 4.120 0.000 0.000 0.298 74 V C -1.208 174.491 176.094 -0.658 0.000 1.028 74 V CA -0.491 61.482 62.300 -0.545 0.000 0.860 74 V CB 1.806 33.222 31.823 -0.678 0.000 0.991 74 V HN 0.880 nan 8.190 nan 0.000 0.427 75 D N 2.675 122.650 120.400 -0.707 0.000 2.441 75 D HA 0.275 4.915 4.640 0.000 0.000 0.231 75 D C 0.767 176.790 176.300 -0.462 0.000 1.073 75 D CA -0.308 53.397 54.000 -0.492 0.000 0.850 75 D CB 0.855 41.368 40.800 -0.478 0.000 1.062 75 D HN 0.579 nan 8.370 nan 0.000 0.524 76 H N 2.268 121.259 119.070 -0.132 0.000 2.529 76 H HA 0.056 4.612 4.556 0.000 0.000 0.277 76 H C 1.440 176.699 175.328 -0.115 0.000 0.999 76 H CA 0.908 56.912 56.048 -0.074 0.000 1.256 76 H CB 0.476 30.250 29.762 0.019 0.000 1.402 76 H HN 0.514 nan 8.280 nan 0.000 0.566 77 A N 0.739 123.557 122.820 -0.004 0.000 1.903 77 A HA -0.085 4.235 4.320 0.000 0.000 0.213 77 A C 2.457 179.999 177.584 -0.070 0.000 1.185 77 A CA 1.310 53.342 52.037 -0.009 0.000 0.628 77 A CB -0.230 18.785 19.000 0.025 0.000 0.830 77 A HN 0.412 nan 8.150 nan 0.000 0.446 78 S N -1.861 113.775 115.700 -0.108 0.000 2.575 78 S HA 0.199 4.669 4.470 0.000 0.000 0.215 78 S C 0.384 174.821 174.600 -0.272 0.000 0.966 78 S CA 0.521 58.657 58.200 -0.108 0.000 0.911 78 S CB -0.079 63.130 63.200 0.016 0.000 0.780 78 S HN 0.312 nan 8.310 nan 0.000 0.514 79 K N 1.028 121.096 120.400 -0.554 0.000 3.393 79 K HA -0.152 4.169 4.320 0.000 0.000 0.272 79 K C -0.575 175.502 176.600 -0.872 0.000 1.004 79 K CA 0.800 56.333 56.287 -1.256 0.000 0.764 79 K CB -2.167 29.857 32.500 -0.793 0.000 1.373 79 K HN 0.745 nan 8.250 nan 0.000 0.458 80 Q N -0.457 118.981 119.800 -0.604 0.000 2.456 80 Q HA 0.661 5.001 4.340 0.000 0.000 0.283 80 Q C -0.451 175.340 176.000 -0.349 0.000 1.084 80 Q CA -1.077 54.548 55.803 -0.297 0.000 0.801 80 Q CB 2.275 30.868 28.738 -0.242 0.000 1.434 80 Q HN 0.232 nan 8.270 nan 0.000 0.419 81 I N 1.789 122.248 120.570 -0.185 0.000 2.378 81 I HA 0.335 4.506 4.170 0.000 0.000 0.291 81 I C -1.314 174.728 176.117 -0.124 0.000 0.992 81 I CA -0.786 60.393 61.300 -0.202 0.000 1.154 81 I CB 0.809 38.792 38.000 -0.029 0.000 1.315 81 I HN 0.448 nan 8.210 nan 0.000 0.448 82 Y N 6.259 126.529 120.300 -0.051 0.000 2.331 82 Y HA 0.513 5.064 4.550 0.000 0.000 0.338 82 Y C -0.355 175.464 175.900 -0.135 0.000 0.992 82 Y CA -1.235 56.822 58.100 -0.072 0.000 1.121 82 Y CB 1.512 39.912 38.460 -0.100 0.000 1.184 82 Y HN 0.312 nan 8.280 nan 0.000 0.469 83 L N 4.581 125.804 121.223 0.000 0.000 2.305 83 L HA 0.790 5.130 4.340 0.000 0.000 0.284 83 L C -1.305 175.426 176.870 -0.231 0.000 1.013 83 L CA -0.686 54.059 54.840 -0.157 0.000 0.819 83 L CB 1.255 43.155 42.059 -0.265 0.000 1.227 83 L HN 0.378 nan 8.230 nan 0.000 0.417 84 V N 6.632 126.298 119.914 -0.412 0.000 2.588 84 V HA 0.587 4.707 4.120 0.000 0.000 0.304 84 V C -0.153 175.755 176.094 -0.310 0.000 1.042 84 V CA -0.406 61.613 62.300 -0.468 0.000 0.877 84 V CB 1.864 33.104 31.823 -0.971 0.000 0.996 84 V HN 0.674 nan 8.190 nan 0.000 0.425 85 I N 4.964 125.436 120.570 -0.163 0.000 2.828 85 I HA 0.788 4.958 4.170 0.000 0.000 0.302 85 I C -0.358 175.690 176.117 -0.115 0.000 1.101 85 I CA -0.829 60.436 61.300 -0.059 0.000 1.031 85 I CB 2.447 40.492 38.000 0.073 0.000 1.231 85 I HN 0.757 nan 8.210 nan 0.000 0.427 86 R N 2.264 122.682 120.500 -0.136 0.000 2.710 86 R HA 0.683 5.023 4.340 0.000 0.000 0.270 86 R C -0.703 175.561 176.300 -0.059 0.000 1.021 86 R CA -0.909 55.086 56.100 -0.175 0.000 0.889 86 R CB 1.372 31.349 30.300 -0.537 0.000 1.243 86 R HN 0.677 nan 8.270 nan 0.000 0.464 87 G N 0.530 109.341 108.800 0.019 0.000 2.380 87 G HA2 0.181 4.141 3.960 0.000 0.000 0.242 87 G HA3 0.181 4.141 3.960 0.000 0.000 0.242 87 G C 0.318 175.237 174.900 0.030 0.000 1.298 87 G CA -0.248 44.899 45.100 0.078 0.000 0.878 87 G HN 0.652 nan 8.290 nan 0.000 0.542 88 T N 1.705 116.262 114.554 0.006 0.000 2.812 88 T HA -0.044 4.306 4.350 0.000 0.000 0.264 88 T C 1.110 175.722 174.700 -0.146 0.000 1.042 88 T CA 0.815 62.856 62.100 -0.098 0.000 1.140 88 T CB -0.185 68.536 68.868 -0.245 0.000 0.870 88 T HN 0.549 nan 8.240 nan 0.000 0.445 89 H N 1.884 120.969 119.070 0.025 0.000 2.603 89 H HA 0.279 4.836 4.556 0.000 0.000 0.370 89 H C 0.863 176.223 175.328 0.054 0.000 1.225 89 H CA -0.121 55.941 56.048 0.023 0.000 1.410 89 H CB 0.482 30.228 29.762 -0.028 0.000 1.495 89 H HN 0.316 nan 8.280 nan 0.000 0.602 90 S N 1.350 117.151 115.700 0.168 0.000 2.558 90 S HA -0.044 4.426 4.470 0.000 0.000 0.291 90 S C 1.715 176.391 174.600 0.127 0.000 1.306 90 S CA -0.554 57.725 58.200 0.131 0.000 1.056 90 S CB 0.264 63.525 63.200 0.102 0.000 0.836 90 S HN 0.540 nan 8.310 nan 0.000 0.504 91 L N 1.751 123.060 121.223 0.144 0.000 2.043 91 L HA -0.145 4.195 4.340 0.000 0.000 0.212 91 L C 3.149 180.073 176.870 0.090 0.000 1.075 91 L CA 1.888 56.819 54.840 0.152 0.000 0.752 91 L CB -1.108 41.081 42.059 0.217 0.000 0.891 91 L HN 0.757 nan 8.230 nan 0.000 0.432 92 E N -0.260 119.984 120.200 0.072 0.000 2.051 92 E HA -0.222 4.128 4.350 0.000 0.000 0.192 92 E C 1.784 178.396 176.600 0.020 0.000 0.991 92 E CA 1.460 57.885 56.400 0.041 0.000 0.799 92 E CB -0.438 29.286 29.700 0.039 0.000 0.748 92 E HN 0.595 nan 8.360 nan 0.000 0.449 93 D N -0.087 120.327 120.400 0.023 0.000 2.097 93 D HA -0.093 4.547 4.640 0.000 0.000 0.195 93 D C 2.093 178.357 176.300 -0.060 0.000 0.989 93 D CA 1.192 55.183 54.000 -0.015 0.000 0.827 93 D CB -0.587 40.205 40.800 -0.013 0.000 0.966 93 D HN 0.216 nan 8.370 nan 0.000 0.456 94 V N 1.106 120.992 119.914 -0.048 0.000 2.295 94 V HA -0.199 3.921 4.120 0.000 0.000 0.246 94 V C 2.497 178.556 176.094 -0.058 0.000 1.049 94 V CA 1.150 63.381 62.300 -0.115 0.000 1.024 94 V CB -0.375 31.423 31.823 -0.041 0.000 0.648 94 V HN 0.167 nan 8.190 nan 0.000 0.447 95 I N -0.080 120.477 120.570 -0.022 0.000 2.394 95 I HA -0.201 3.969 4.170 0.000 0.000 0.251 95 I C 2.494 178.594 176.117 -0.029 0.000 1.136 95 I CA 1.559 62.837 61.300 -0.037 0.000 1.425 95 I CB -0.585 37.367 38.000 -0.079 0.000 1.079 95 I HN 0.311 nan 8.210 nan 0.000 0.425 96 T N -0.254 114.287 114.554 -0.021 0.000 2.708 96 T HA -0.229 4.121 4.350 0.000 0.000 0.266 96 T C 1.738 176.444 174.700 0.010 0.000 1.037 96 T CA 1.566 63.662 62.100 -0.007 0.000 1.146 96 T CB -0.301 68.564 68.868 -0.005 0.000 0.865 96 T HN 0.384 nan 8.240 nan 0.000 0.435 97 D N 0.828 121.225 120.400 -0.005 0.000 2.123 97 D HA -0.069 4.571 4.640 0.000 0.000 0.196 97 D C 2.096 178.490 176.300 0.156 0.000 0.992 97 D CA 0.954 54.982 54.000 0.046 0.000 0.833 97 D CB -0.118 40.649 40.800 -0.055 0.000 0.954 97 D HN 0.360 nan 8.370 nan 0.000 0.455 98 I N 0.316 120.976 120.570 0.150 0.000 2.315 98 I HA -0.233 3.937 4.170 0.000 0.000 0.248 98 I C 2.622 178.754 176.117 0.024 0.000 1.117 98 I CA 0.624 62.026 61.300 0.170 0.000 1.404 98 I CB -0.155 37.922 38.000 0.128 0.000 1.071 98 I HN -0.070 nan 8.210 nan 0.000 0.419 99 R N 1.433 121.900 120.500 -0.054 0.000 2.066 99 R HA -0.103 4.237 4.340 0.000 0.000 0.232 99 R C 1.942 178.245 176.300 0.006 0.000 1.131 99 R CA 1.898 57.879 56.100 -0.197 0.000 0.955 99 R CB -0.190 30.028 30.300 -0.137 0.000 0.851 99 R HN 0.196 nan 8.270 nan 0.000 0.432 100 I N -0.063 120.599 120.570 0.153 0.000 2.927 100 I HA 0.140 4.310 4.170 0.000 0.000 0.268 100 I C 0.404 176.656 176.117 0.226 0.000 1.153 100 I CA 0.312 61.747 61.300 0.226 0.000 1.459 100 I CB -0.629 37.438 38.000 0.111 0.000 1.149 100 I HN 0.114 nan 8.210 nan 0.000 0.443 101 M N 1.497 121.212 119.600 0.191 0.000 2.146 101 M HA 0.212 4.693 4.480 0.000 0.000 0.357 101 M C 0.068 176.406 176.300 0.063 0.000 1.261 101 M CA 0.020 55.373 55.300 0.088 0.000 1.106 101 M CB 0.595 33.247 32.600 0.086 0.000 1.612 101 M HN 0.030 nan 8.290 nan 0.000 0.470 102 Q N 2.338 122.020 119.800 -0.198 0.000 2.534 102 Q HA 0.424 4.765 4.340 0.000 0.000 0.223 102 Q C -0.246 175.601 176.000 -0.256 0.000 1.239 102 Q CA -0.182 55.366 55.803 -0.425 0.000 0.936 102 Q CB 0.290 28.650 28.738 -0.630 0.000 1.457 102 Q HN 0.756 nan 8.270 nan 0.000 0.547 103 A N 4.840 127.519 122.820 -0.234 0.000 2.540 103 A HA 0.231 4.551 4.320 0.000 0.000 0.239 103 A C -1.962 175.501 177.584 -0.202 0.000 1.061 103 A CA -0.987 50.838 52.037 -0.353 0.000 0.758 103 A CB -0.272 18.187 19.000 -0.903 0.000 0.991 103 A HN 0.570 nan 8.150 nan 0.000 0.502 104 P HA 0.200 nan 4.420 nan 0.000 0.267 104 P C -0.811 176.416 177.300 -0.123 0.000 1.209 104 P CA -0.046 62.976 63.100 -0.129 0.000 0.763 104 P CB 0.430 32.063 31.700 -0.112 0.000 0.816 105 L N 3.419 124.582 121.223 -0.099 0.000 2.410 105 L HA 0.225 4.565 4.340 0.000 0.000 0.273 105 L C 1.139 177.960 176.870 -0.083 0.000 1.152 105 L CA 0.948 55.727 54.840 -0.102 0.000 0.855 105 L CB 0.244 42.215 42.059 -0.147 0.000 1.129 105 L HN 0.381 nan 8.230 nan 0.000 0.463 106 T N 2.539 117.052 114.554 -0.067 0.000 2.885 106 T HA 0.241 4.591 4.350 0.000 0.000 0.285 106 T C -0.153 174.535 174.700 -0.020 0.000 1.019 106 T CA -0.712 61.362 62.100 -0.042 0.000 1.010 106 T CB 1.317 70.168 68.868 -0.028 0.000 1.022 106 T HN 0.460 nan 8.240 nan 0.000 0.466 107 N N 1.507 120.196 118.700 -0.018 0.000 2.497 107 N HA 0.028 4.768 4.740 0.000 0.000 0.268 107 N C 0.541 176.080 175.510 0.048 0.000 1.171 107 N CA -0.081 52.965 53.050 -0.007 0.000 0.948 107 N CB 0.376 38.839 38.487 -0.041 0.000 1.069 107 N HN 0.519 nan 8.380 nan 0.000 0.460 108 F N 3.229 123.118 119.950 -0.101 0.000 2.373 108 F HA -0.160 4.368 4.527 0.000 0.000 0.300 108 F C 1.667 177.413 175.800 -0.089 0.000 1.080 108 F CA 1.116 59.064 58.000 -0.087 0.000 1.417 108 F CB -0.169 38.806 39.000 -0.042 0.000 1.070 108 F HN 0.621 nan 8.300 nan 0.000 0.546 109 D N -0.370 119.934 120.400 -0.160 0.000 2.371 109 D HA -0.182 4.458 4.640 0.000 0.000 0.221 109 D C 1.750 177.926 176.300 -0.207 0.000 0.986 109 D CA 0.891 54.747 54.000 -0.240 0.000 0.899 109 D CB -0.998 39.702 40.800 -0.167 0.000 0.902 109 D HN 0.413 nan 8.370 nan 0.000 0.530 110 L N -0.341 120.793 121.223 -0.148 0.000 2.478 110 L HA 0.222 4.562 4.340 0.000 0.000 0.223 110 L C 1.404 178.200 176.870 -0.123 0.000 1.140 110 L CA 0.034 54.809 54.840 -0.108 0.000 0.842 110 L CB -0.378 41.648 42.059 -0.055 0.000 0.953 110 L HN 0.065 nan 8.230 nan 0.000 0.452 111 A N 0.448 123.136 122.820 -0.221 0.000 2.304 111 A HA 0.639 4.959 4.320 0.000 0.000 0.271 111 A C 0.520 177.992 177.584 -0.187 0.000 1.091 111 A CA -0.179 51.774 52.037 -0.141 0.000 0.812 111 A CB 0.334 19.183 19.000 -0.252 0.000 1.056 111 A HN 0.180 nan 8.150 nan 0.000 0.489 112 A N 0.880 123.637 122.820 -0.104 0.000 2.540 112 A HA 0.365 4.685 4.320 0.000 0.000 0.239 112 A C 1.017 178.297 177.584 -0.507 0.000 1.061 112 A CA 0.815 52.628 52.037 -0.374 0.000 0.758 112 A CB -0.577 18.040 19.000 -0.639 0.000 0.991 112 A HN 1.621 nan 8.150 nan 0.000 0.502 113 N N -1.282 117.127 118.700 -0.485 0.000 2.900 113 N HA -0.142 4.598 4.740 0.000 0.000 0.240 113 N C -0.387 174.982 175.510 -0.235 0.000 0.953 113 N CA 1.497 54.341 53.050 -0.343 0.000 0.950 113 N CB -1.053 37.190 38.487 -0.407 0.000 1.102 113 N HN 0.552 nan 8.380 nan 0.000 0.593 114 I N 1.402 121.794 120.570 -0.298 0.000 2.297 114 I HA 0.206 4.376 4.170 0.000 0.000 0.291 114 I C 0.981 176.976 176.117 -0.203 0.000 1.033 114 I CA -0.595 60.529 61.300 -0.293 0.000 1.253 114 I CB 0.509 38.180 38.000 -0.548 0.000 1.396 114 I HN 0.221 nan 8.210 nan 0.000 0.476 115 S N 3.783 119.407 115.700 -0.128 0.000 2.585 115 S HA 0.267 4.737 4.470 0.000 0.000 0.273 115 S C 1.524 176.065 174.600 -0.098 0.000 1.339 115 S CA 0.090 58.234 58.200 -0.094 0.000 1.028 115 S CB 1.136 64.302 63.200 -0.056 0.000 0.906 115 S HN 0.799 nan 8.310 nan 0.000 0.528 116 S N 1.548 117.197 115.700 -0.085 0.000 2.423 116 S HA -0.132 4.338 4.470 0.000 0.000 0.238 116 S C 1.805 176.362 174.600 -0.072 0.000 1.028 116 S CA 2.132 60.284 58.200 -0.080 0.000 1.000 116 S CB -1.263 61.900 63.200 -0.062 0.000 0.797 116 S HN 1.181 nan 8.310 nan 0.000 0.487 117 T N -3.313 111.208 114.554 -0.054 0.000 3.069 117 T HA 0.662 5.012 4.350 0.000 0.000 0.252 117 T C 1.692 176.380 174.700 -0.020 0.000 1.053 117 T CA 0.805 62.882 62.100 -0.038 0.000 0.964 117 T CB 0.231 69.086 68.868 -0.022 0.000 1.005 117 T HN 0.439 nan 8.240 nan 0.000 0.532 118 A N 2.205 125.012 122.820 -0.022 0.000 1.968 118 A HA 0.219 4.540 4.320 0.000 0.000 0.217 118 A C 1.673 179.295 177.584 0.063 0.000 1.169 118 A CA 1.117 53.184 52.037 0.049 0.000 0.638 118 A CB -0.792 18.234 19.000 0.043 0.000 0.812 118 A HN 0.690 nan 8.150 nan 0.000 0.446 119 T N -2.816 111.633 114.554 -0.175 0.000 2.952 119 T HA 0.460 4.810 4.350 0.000 0.000 0.286 119 T C 0.304 174.678 174.700 -0.543 0.000 1.024 119 T CA -0.418 61.308 62.100 -0.624 0.000 1.029 119 T CB 0.785 69.309 68.868 -0.573 0.000 1.094 119 T HN 0.781 nan 8.240 nan 0.000 0.515 120 C N 1.414 120.208 119.300 -0.843 0.000 2.657 120 C HA 0.346 4.806 4.460 0.000 0.000 0.404 120 C C 1.423 176.265 174.990 -0.247 0.000 1.291 120 C CA -0.451 58.327 59.018 -0.399 0.000 2.218 120 C CB -0.569 26.976 27.740 -0.326 0.000 2.687 120 C HN 0.852 nan 8.230 nan 0.000 0.634 121 D N 0.495 120.815 120.400 -0.134 0.000 2.218 121 D HA -0.079 4.561 4.640 0.000 0.000 0.204 121 D C 0.768 177.021 176.300 -0.079 0.000 0.976 121 D CA 1.669 55.611 54.000 -0.096 0.000 0.853 121 D CB -0.353 40.411 40.800 -0.060 0.000 0.939 121 D HN 0.845 nan 8.370 nan 0.000 0.481 122 D N -0.229 120.131 120.400 -0.066 0.000 2.722 122 D HA 0.048 4.688 4.640 0.000 0.000 0.239 122 D C -0.795 175.498 176.300 -0.012 0.000 1.249 122 D CA -0.373 53.608 54.000 -0.032 0.000 0.830 122 D CB -0.474 40.321 40.800 -0.008 0.000 1.025 122 D HN -0.071 nan 8.370 nan 0.000 0.486 123 C N 1.900 121.168 119.300 -0.052 0.000 2.138 123 C HA 0.380 4.840 4.460 0.000 0.000 0.398 123 C C 0.060 175.082 174.990 0.053 0.000 1.029 123 C CA -0.830 58.201 59.018 0.021 0.000 1.426 123 C CB -1.558 26.049 27.740 -0.222 0.000 1.652 123 C HN 0.322 nan 8.230 nan 0.000 0.486 124 L N 3.125 124.366 121.223 0.029 0.000 2.295 124 L HA 0.706 5.047 4.340 0.000 0.000 0.285 124 L C -0.084 176.683 176.870 -0.172 0.000 1.035 124 L CA -0.285 54.522 54.840 -0.056 0.000 0.806 124 L CB 1.178 43.195 42.059 -0.070 0.000 1.214 124 L HN 0.172 nan 8.230 nan 0.000 0.426 125 V N 1.036 120.837 119.914 -0.188 0.000 3.019 125 V HA 0.300 4.420 4.120 0.000 0.000 0.317 125 V C 0.022 176.092 176.094 -0.039 0.000 1.094 125 V CA -0.850 61.300 62.300 -0.251 0.000 1.000 125 V CB 2.035 33.672 31.823 -0.310 0.000 1.060 125 V HN 0.657 nan 8.190 nan 0.000 0.443 126 H N 1.649 120.703 119.070 -0.027 0.000 3.004 126 H HA -0.049 4.507 4.556 0.000 0.000 0.316 126 H C 1.321 176.521 175.328 -0.213 0.000 1.014 126 H CA 1.265 57.267 56.048 -0.077 0.000 1.454 126 H CB 0.950 30.626 29.762 -0.144 0.000 1.472 126 H HN 0.708 nan 8.280 nan 0.000 0.571 127 N N 2.768 121.302 118.700 -0.276 0.000 2.289 127 N HA -0.103 4.637 4.740 0.000 0.000 0.184 127 N C 2.102 177.445 175.510 -0.278 0.000 1.016 127 N CA 1.116 54.038 53.050 -0.214 0.000 0.872 127 N CB -0.397 37.958 38.487 -0.219 0.000 0.973 127 N HN 0.760 nan 8.380 nan 0.000 0.433 128 G N -0.907 107.553 108.800 -0.567 0.000 2.402 128 G HA2 -0.081 3.879 3.960 0.000 0.000 0.216 128 G HA3 -0.081 3.879 3.960 0.000 0.000 0.216 128 G C 1.159 175.714 174.900 -0.575 0.000 1.162 128 G CA 0.778 45.257 45.100 -1.036 0.000 0.777 128 G HN 0.537 nan 8.290 nan 0.000 0.539 129 F N 1.024 120.904 119.950 -0.117 0.000 2.234 129 F HA 0.176 4.703 4.527 0.000 0.000 0.299 129 F C 2.612 178.461 175.800 0.081 0.000 1.087 129 F CA -0.337 57.642 58.000 -0.035 0.000 1.340 129 F CB -0.542 38.409 39.000 -0.081 0.000 1.031 129 F HN 0.090 nan 8.300 nan 0.000 0.500 130 I N -0.367 120.340 120.570 0.229 0.000 2.286 130 I HA -0.299 3.871 4.170 0.000 0.000 0.248 130 I C 2.515 178.802 176.117 0.283 0.000 1.115 130 I CA 1.326 62.805 61.300 0.299 0.000 1.392 130 I CB -0.517 37.616 38.000 0.222 0.000 1.065 130 I HN 0.129 nan 8.210 nan 0.000 0.418 131 Q N 1.569 121.462 119.800 0.154 0.000 2.124 131 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 131 Q C 2.303 178.438 176.000 0.226 0.000 0.977 131 Q CA 2.592 58.490 55.803 0.159 0.000 0.850 131 Q CB -0.349 28.460 28.738 0.118 0.000 0.901 131 Q HN 0.588 nan 8.270 nan 0.000 0.429 132 S N -0.973 114.903 115.700 0.295 0.000 2.383 132 S HA -0.193 4.277 4.470 0.000 0.000 0.227 132 S C 1.990 176.777 174.600 0.310 0.000 1.026 132 S CA 0.983 59.380 58.200 0.328 0.000 0.981 132 S CB -0.970 62.470 63.200 0.401 0.000 0.818 132 S HN 0.592 nan 8.310 nan 0.000 0.472 133 Y N 2.963 123.429 120.300 0.276 0.000 2.145 133 Y HA -0.071 4.479 4.550 0.000 0.000 0.286 133 Y C 2.133 178.210 175.900 0.295 0.000 1.145 133 Y CA 1.881 60.173 58.100 0.320 0.000 1.148 133 Y CB -0.983 37.686 38.460 0.347 0.000 0.981 133 Y HN 0.245 nan 8.280 nan 0.000 0.507 134 N N 0.502 119.176 118.700 -0.042 0.000 2.120 134 N HA -0.200 4.540 4.740 0.000 0.000 0.188 134 N C 1.608 177.076 175.510 -0.070 0.000 1.024 134 N CA 1.453 54.405 53.050 -0.163 0.000 0.852 134 N CB -0.521 37.986 38.487 0.034 0.000 1.003 134 N HN 0.459 nan 8.380 nan 0.000 0.424 135 N N -0.755 117.963 118.700 0.031 0.000 2.244 135 N HA -0.058 4.682 4.740 0.000 0.000 0.183 135 N C 1.197 176.713 175.510 0.010 0.000 1.016 135 N CA 1.338 54.421 53.050 0.054 0.000 0.866 135 N CB -0.183 38.374 38.487 0.118 0.000 0.980 135 N HN 0.160 nan 8.380 nan 0.000 0.430 136 T N -0.928 113.635 114.554 0.015 0.000 2.737 136 T HA -0.140 4.211 4.350 0.000 0.000 0.265 136 T C 1.508 176.141 174.700 -0.112 0.000 1.038 136 T CA 1.202 63.252 62.100 -0.083 0.000 1.144 136 T CB -0.668 68.261 68.868 0.102 0.000 0.866 136 T HN 0.325 nan 8.240 nan 0.000 0.434 137 Y N 2.372 122.588 120.300 -0.140 0.000 2.128 137 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 137 Y C 2.092 177.924 175.900 -0.113 0.000 1.154 137 Y CA 1.610 59.646 58.100 -0.107 0.000 1.149 137 Y CB -0.581 37.618 38.460 -0.434 0.000 0.976 137 Y HN 0.261 nan 8.280 nan 0.000 0.505 138 N N -0.675 118.046 118.700 0.035 0.000 2.381 138 N HA -0.160 4.581 4.740 0.000 0.000 0.182 138 N C 1.520 176.975 175.510 -0.092 0.000 1.025 138 N CA 0.990 54.043 53.050 0.005 0.000 0.888 138 N CB -0.073 38.443 38.487 0.048 0.000 0.965 138 N HN 0.569 nan 8.380 nan 0.000 0.438 139 Q N -0.456 119.241 119.800 -0.173 0.000 2.339 139 Q HA 0.111 4.451 4.340 0.000 0.000 0.205 139 Q C 0.978 176.799 176.000 -0.298 0.000 0.925 139 Q CA 0.660 56.344 55.803 -0.197 0.000 0.898 139 Q CB 0.622 29.242 28.738 -0.195 0.000 1.013 139 Q HN 0.283 nan 8.270 nan 0.000 0.504 140 I N -1.432 118.875 120.570 -0.438 0.000 4.655 140 I HA 0.181 4.351 4.170 0.000 0.000 0.333 140 I C 1.513 177.440 176.117 -0.317 0.000 1.312 140 I CA 0.248 61.294 61.300 -0.424 0.000 1.270 140 I CB 0.627 38.189 38.000 -0.730 0.000 1.318 140 I HN 0.048 nan 8.210 nan 0.000 0.456 141 G N 1.969 110.521 108.800 -0.413 0.000 2.446 141 G HA2 -0.152 3.808 3.960 0.000 0.000 0.217 141 G HA3 -0.152 3.808 3.960 0.000 0.000 0.217 141 G C -0.602 174.114 174.900 -0.307 0.000 1.168 141 G CA 1.132 45.932 45.100 -0.501 0.000 0.771 141 G HN 0.269 nan 8.290 nan 0.000 0.551 142 P HA -0.016 nan 4.420 nan 0.000 0.216 142 P C 1.758 179.014 177.300 -0.074 0.000 1.153 142 P CA 1.429 64.455 63.100 -0.124 0.000 0.848 142 P CB 0.072 31.717 31.700 -0.092 0.000 0.787 143 K N -0.090 120.261 120.400 -0.080 0.000 2.057 143 K HA -0.149 4.171 4.320 0.000 0.000 0.207 143 K C 1.867 178.449 176.600 -0.030 0.000 1.049 143 K CA 1.207 57.470 56.287 -0.041 0.000 0.931 143 K CB -1.385 31.098 32.500 -0.027 0.000 0.714 143 K HN -0.060 nan 8.250 nan 0.000 0.440 144 L N 1.136 122.326 121.223 -0.056 0.000 1.989 144 L HA -0.193 4.147 4.340 0.000 0.000 0.211 144 L C 1.517 178.384 176.870 -0.005 0.000 1.071 144 L CA 2.112 56.933 54.840 -0.032 0.000 0.749 144 L CB -0.873 41.163 42.059 -0.038 0.000 0.890 144 L HN 0.236 nan 8.230 nan 0.000 0.431 145 D N -0.691 119.707 120.400 -0.004 0.000 2.158 145 D HA -0.189 4.451 4.640 0.000 0.000 0.197 145 D C 2.399 178.715 176.300 0.026 0.000 0.995 145 D CA 1.674 55.691 54.000 0.027 0.000 0.846 145 D CB -0.125 40.700 40.800 0.041 0.000 0.941 145 D HN 0.629 nan 8.370 nan 0.000 0.456 146 S N -0.184 115.522 115.700 0.010 0.000 2.383 146 S HA -0.094 4.376 4.470 0.000 0.000 0.227 146 S C 2.230 176.834 174.600 0.007 0.000 1.026 146 S CA 0.838 59.041 58.200 0.005 0.000 0.981 146 S CB -0.525 62.675 63.200 -0.001 0.000 0.818 146 S HN 0.085 nan 8.310 nan 0.000 0.472 147 V N 2.014 121.947 119.914 0.031 0.000 2.427 147 V HA -0.057 4.063 4.120 0.000 0.000 0.248 147 V C 2.437 178.586 176.094 0.090 0.000 1.051 147 V CA 1.596 63.945 62.300 0.082 0.000 1.048 147 V CB -0.754 31.125 31.823 0.094 0.000 0.666 147 V HN 0.482 nan 8.190 nan 0.000 0.456 148 I N -0.152 120.454 120.570 0.060 0.000 2.208 148 I HA -0.214 3.956 4.170 0.000 0.000 0.245 148 I C 2.611 178.757 176.117 0.047 0.000 1.097 148 I CA 1.409 62.753 61.300 0.073 0.000 1.363 148 I CB -0.386 37.658 38.000 0.073 0.000 1.051 148 I HN 0.306 nan 8.210 nan 0.000 0.413 149 E N 0.274 120.486 120.200 0.019 0.000 2.150 149 E HA -0.270 4.080 4.350 0.000 0.000 0.193 149 E C 2.025 178.560 176.600 -0.108 0.000 0.985 149 E CA 1.011 57.400 56.400 -0.020 0.000 0.814 149 E CB -0.280 29.413 29.700 -0.011 0.000 0.752 149 E HN 0.596 nan 8.360 nan 0.000 0.466 150 Q N -0.435 119.256 119.800 -0.183 0.000 2.123 150 Q HA -0.122 4.218 4.340 0.000 0.000 0.199 150 Q C 0.004 175.557 176.000 -0.745 0.000 0.966 150 Q CA 0.956 56.496 55.803 -0.439 0.000 0.845 150 Q CB 0.210 28.652 28.738 -0.495 0.000 0.907 150 Q HN 0.218 nan 8.270 nan 0.000 0.439 151 Y N -0.268 119.914 120.300 -0.198 0.000 2.638 151 Y HA 0.316 4.866 4.550 0.000 0.000 0.367 151 Y C -1.961 173.822 175.900 -0.196 0.000 1.001 151 Y CA -2.300 55.569 58.100 -0.385 0.000 1.133 151 Y CB 1.283 39.260 38.460 -0.804 0.000 1.199 151 Y HN 0.211 nan 8.280 nan 0.000 0.642 152 P HA -0.071 nan 4.420 nan 0.000 0.236 152 P C 0.588 177.962 177.300 0.123 0.000 1.177 152 P CA 1.143 64.281 63.100 0.063 0.000 0.773 152 P CB 0.400 32.118 31.700 0.029 0.000 0.878 153 D N -2.662 117.839 120.400 0.168 0.000 2.363 153 D HA -0.049 4.591 4.640 0.000 0.000 0.214 153 D C 0.134 176.642 176.300 0.348 0.000 1.093 153 D CA -0.543 53.588 54.000 0.219 0.000 0.837 153 D CB -0.773 40.135 40.800 0.181 0.000 0.948 153 D HN -0.003 nan 8.370 nan 0.000 0.507 154 Y N 1.641 122.001 120.300 0.101 0.000 2.336 154 Y HA 0.247 4.798 4.550 0.000 0.000 0.331 154 Y C 1.112 177.044 175.900 0.052 0.000 1.211 154 Y CA -1.293 56.837 58.100 0.050 0.000 1.346 154 Y CB 0.349 38.807 38.460 -0.004 0.000 1.271 154 Y HN 0.003 nan 8.280 nan 0.000 0.538 155 Q N 3.171 123.065 119.800 0.156 0.000 2.288 155 Q HA 0.304 4.644 4.340 0.000 0.000 0.254 155 Q C -1.013 175.065 176.000 0.130 0.000 0.932 155 Q CA -0.486 55.397 55.803 0.132 0.000 0.902 155 Q CB 0.536 29.341 28.738 0.112 0.000 1.203 155 Q HN 0.513 nan 8.270 nan 0.000 0.415 156 I N 2.780 123.432 120.570 0.137 0.000 2.365 156 I HA 0.444 4.615 4.170 0.000 0.000 0.291 156 I C -0.271 175.937 176.117 0.151 0.000 1.004 156 I CA -0.378 60.995 61.300 0.122 0.000 1.311 156 I CB 0.977 39.034 38.000 0.096 0.000 1.401 156 I HN 0.677 nan 8.210 nan 0.000 0.491 157 A N 6.793 129.723 122.820 0.182 0.000 2.343 157 A HA 0.718 5.039 4.320 0.000 0.000 0.308 157 A C -0.846 176.822 177.584 0.140 0.000 1.092 157 A CA -0.486 51.664 52.037 0.189 0.000 0.751 157 A CB 1.473 20.690 19.000 0.360 0.000 1.203 157 A HN 0.413 nan 8.150 nan 0.000 0.452 158 V N 1.709 121.661 119.914 0.063 0.000 2.417 158 V HA 0.799 4.919 4.120 0.000 0.000 0.291 158 V C 0.265 176.349 176.094 -0.018 0.000 1.024 158 V CA -0.269 62.044 62.300 0.023 0.000 0.861 158 V CB 1.487 33.355 31.823 0.075 0.000 0.985 158 V HN 0.993 nan 8.190 nan 0.000 0.436 159 T N 2.636 117.167 114.554 -0.039 0.000 2.883 159 T HA 0.880 5.230 4.350 0.000 0.000 0.301 159 T C -0.422 174.247 174.700 -0.050 0.000 1.158 159 T CA 0.162 62.239 62.100 -0.038 0.000 1.007 159 T CB 1.945 70.823 68.868 0.016 0.000 1.186 159 T HN 1.265 nan 8.240 nan 0.000 0.499 160 G N 1.245 110.028 108.800 -0.028 0.000 2.547 160 G HA2 0.492 4.453 3.960 0.000 0.000 0.291 160 G HA3 0.492 4.453 3.960 0.000 0.000 0.291 160 G C -2.170 172.738 174.900 0.013 0.000 1.471 160 G CA -0.729 44.358 45.100 -0.020 0.000 0.798 160 G HN 0.983 nan 8.290 nan 0.000 0.504 161 H N 0.258 119.288 119.070 -0.067 0.000 2.492 161 H HA 0.768 5.325 4.556 0.000 0.000 0.345 161 H C 0.840 176.165 175.328 -0.006 0.000 1.136 161 H CA 1.153 57.148 56.048 -0.089 0.000 1.202 161 H CB 1.755 31.494 29.762 -0.040 0.000 1.524 161 H HN 1.228 nan 8.280 nan 0.000 0.506 162 S N 2.223 117.551 115.700 -0.619 0.000 3.973 162 S HA -0.314 4.156 4.470 0.000 0.000 0.627 162 S C 1.259 175.811 174.600 -0.080 0.000 2.126 162 S CA 1.120 59.157 58.200 -0.272 0.000 4.069 162 S CB -1.420 61.662 63.200 -0.196 0.000 0.220 162 S HN 0.830 nan 8.310 nan 0.000 0.739 163 L N 2.812 124.055 121.223 0.032 0.000 2.127 163 L HA 0.150 4.491 4.340 0.000 0.000 0.211 163 L C 2.455 179.360 176.870 0.057 0.000 1.089 163 L CA 3.028 57.922 54.840 0.090 0.000 0.757 163 L CB -1.371 40.818 42.059 0.217 0.000 0.899 163 L HN 0.764 nan 8.230 nan 0.000 0.434 164 G N -0.988 107.834 108.800 0.036 0.000 2.469 164 G HA2 -0.285 3.675 3.960 0.000 0.000 0.220 164 G HA3 -0.285 3.675 3.960 0.000 0.000 0.220 164 G C 1.495 176.399 174.900 0.006 0.000 1.136 164 G CA 0.708 45.821 45.100 0.022 0.000 0.759 164 G HN 0.599 nan 8.290 nan 0.000 0.562 165 G N 0.799 109.575 108.800 -0.041 0.000 2.394 165 G HA2 0.135 4.096 3.960 0.000 0.000 0.215 165 G HA3 0.135 4.096 3.960 0.000 0.000 0.215 165 G C 2.038 176.900 174.900 -0.064 0.000 1.165 165 G CA 1.352 46.420 45.100 -0.054 0.000 0.784 165 G HN 0.622 nan 8.290 nan 0.000 0.535 166 A N 1.370 124.105 122.820 -0.141 0.000 1.877 166 A HA 0.236 4.556 4.320 0.000 0.000 0.216 166 A C 2.822 180.391 177.584 -0.026 0.000 1.186 166 A CA 2.325 54.220 52.037 -0.237 0.000 0.620 166 A CB -0.880 17.697 19.000 -0.705 0.000 0.822 166 A HN 0.775 nan 8.150 nan 0.000 0.443 167 A N -0.212 122.664 122.820 0.094 0.000 1.940 167 A HA 0.133 4.453 4.320 0.000 0.000 0.219 167 A C 2.493 180.254 177.584 0.295 0.000 1.176 167 A CA 2.192 54.386 52.037 0.261 0.000 0.631 167 A CB -0.979 18.180 19.000 0.265 0.000 0.814 167 A HN 1.071 nan 8.150 nan 0.000 0.446 168 A N -0.498 122.424 122.820 0.170 0.000 1.898 168 A HA 0.006 4.326 4.320 0.000 0.000 0.216 168 A C 2.122 179.813 177.584 0.177 0.000 1.181 168 A CA 1.668 53.805 52.037 0.167 0.000 0.620 168 A CB -0.635 18.400 19.000 0.058 0.000 0.819 168 A HN 0.724 nan 8.150 nan 0.000 0.442 169 L N -0.039 121.242 121.223 0.096 0.000 1.989 169 L HA -0.155 4.185 4.340 0.000 0.000 0.211 169 L C 2.286 179.228 176.870 0.119 0.000 1.071 169 L CA 1.920 56.795 54.840 0.059 0.000 0.749 169 L CB -0.561 41.512 42.059 0.024 0.000 0.890 169 L HN 0.406 nan 8.230 nan 0.000 0.431 170 L N -1.900 119.388 121.223 0.108 0.000 2.093 170 L HA -0.209 4.131 4.340 0.000 0.000 0.208 170 L C 2.461 179.404 176.870 0.122 0.000 1.085 170 L CA 1.391 56.214 54.840 -0.029 0.000 0.755 170 L CB -0.586 41.411 42.059 -0.102 0.000 0.904 170 L HN 0.278 nan 8.230 nan 0.000 0.435 171 F N 0.654 120.787 119.950 0.304 0.000 2.186 171 F HA -0.087 4.441 4.527 0.000 0.000 0.299 171 F C 2.295 178.269 175.800 0.290 0.000 1.090 171 F CA 1.298 59.570 58.000 0.453 0.000 1.307 171 F CB -0.234 39.010 39.000 0.406 0.000 1.019 171 F HN -0.010 nan 8.300 nan 0.000 0.489 172 G N 0.423 109.495 108.800 0.453 0.000 2.422 172 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 172 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 172 G C 1.706 176.818 174.900 0.352 0.000 1.146 172 G CA 1.153 46.481 45.100 0.379 0.000 0.769 172 G HN 0.433 nan 8.290 nan 0.000 0.547 173 I N 1.099 121.852 120.570 0.306 0.000 2.252 173 I HA -0.207 3.963 4.170 0.000 0.000 0.245 173 I C 2.710 178.963 176.117 0.226 0.000 1.102 173 I CA 1.199 62.658 61.300 0.265 0.000 1.385 173 I CB -0.306 37.867 38.000 0.289 0.000 1.064 173 I HN 0.292 nan 8.210 nan 0.000 0.414 174 N N 1.809 120.616 118.700 0.177 0.000 2.036 174 N HA -0.236 4.505 4.740 0.000 0.000 0.195 174 N C 2.065 177.637 175.510 0.103 0.000 1.037 174 N CA 1.721 54.802 53.050 0.053 0.000 0.855 174 N CB -0.220 38.197 38.487 -0.117 0.000 1.033 174 N HN 0.310 nan 8.380 nan 0.000 0.423 175 L N 0.571 121.885 121.223 0.152 0.000 2.046 175 L HA -0.146 4.194 4.340 0.000 0.000 0.208 175 L C 2.795 179.802 176.870 0.228 0.000 1.077 175 L CA 1.287 56.268 54.840 0.236 0.000 0.747 175 L CB -0.400 41.810 42.059 0.251 0.000 0.896 175 L HN 0.274 nan 8.230 nan 0.000 0.432 176 K N 0.533 121.005 120.400 0.119 0.000 2.025 176 K HA -0.140 4.180 4.320 0.000 0.000 0.207 176 K C 1.860 178.434 176.600 -0.045 0.000 1.049 176 K CA 1.815 58.085 56.287 -0.028 0.000 0.933 176 K CB -0.404 31.943 32.500 -0.255 0.000 0.714 176 K HN 0.232 nan 8.250 nan 0.000 0.438 177 V N -1.042 118.876 119.914 0.007 0.000 2.913 177 V HA -0.060 4.060 4.120 0.000 0.000 0.260 177 V C 0.583 176.700 176.094 0.038 0.000 1.098 177 V CA 1.864 64.186 62.300 0.037 0.000 1.121 177 V CB -0.877 31.030 31.823 0.140 0.000 0.714 177 V HN 0.284 nan 8.190 nan 0.000 0.487 178 N N 0.911 119.654 118.700 0.070 0.000 2.295 178 N HA 0.472 5.212 4.740 0.000 0.000 0.221 178 N C 1.133 176.632 175.510 -0.018 0.000 1.129 178 N CA 0.627 53.718 53.050 0.069 0.000 0.836 178 N CB 0.712 39.282 38.487 0.138 0.000 1.040 178 N HN 0.721 nan 8.380 nan 0.000 0.494 179 G N -0.016 108.749 108.800 -0.059 0.000 2.159 179 G HA2 -0.230 3.731 3.960 0.000 0.000 0.227 179 G HA3 -0.230 3.731 3.960 0.000 0.000 0.227 179 G C -0.131 174.622 174.900 -0.245 0.000 0.986 179 G CA -0.334 44.663 45.100 -0.171 0.000 0.651 179 G HN 0.413 nan 8.290 nan 0.000 0.523 180 H N -0.353 118.732 119.070 0.026 0.000 2.585 180 H HA 0.603 5.159 4.556 0.000 0.000 0.338 180 H C -0.734 174.606 175.328 0.020 0.000 1.295 180 H CA -0.066 56.009 56.048 0.045 0.000 1.356 180 H CB 1.788 31.603 29.762 0.088 0.000 1.736 180 H HN 0.122 nan 8.280 nan 0.000 0.629 181 D N 1.396 121.905 120.400 0.182 0.000 2.739 181 D HA 0.194 4.835 4.640 0.000 0.000 0.335 181 D C -2.459 173.922 176.300 0.135 0.000 1.216 181 D CA -1.671 52.386 54.000 0.094 0.000 0.808 181 D CB 0.313 41.154 40.800 0.068 0.000 1.121 181 D HN 0.248 nan 8.370 nan 0.000 0.499 182 P HA 0.169 nan 4.420 nan 0.000 0.274 182 P C -0.356 177.064 177.300 0.199 0.000 1.231 182 P CA -0.738 62.476 63.100 0.189 0.000 0.790 182 P CB 1.394 33.229 31.700 0.225 0.000 0.951 183 L N 3.267 124.589 121.223 0.166 0.000 2.292 183 L HA 0.355 4.695 4.340 0.000 0.000 0.284 183 L C -0.790 176.122 176.870 0.070 0.000 1.065 183 L CA -0.374 54.550 54.840 0.141 0.000 0.806 183 L CB 1.084 43.219 42.059 0.128 0.000 1.175 183 L HN 0.087 nan 8.230 nan 0.000 0.431 184 V N 5.961 125.894 119.914 0.032 0.000 2.444 184 V HA 0.578 4.698 4.120 0.000 0.000 0.294 184 V C -0.669 175.398 176.094 -0.045 0.000 1.022 184 V CA -0.590 61.686 62.300 -0.040 0.000 0.850 184 V CB 1.883 33.626 31.823 -0.132 0.000 0.992 184 V HN 0.549 nan 8.190 nan 0.000 0.426 185 V N 4.226 124.083 119.914 -0.095 0.000 2.577 185 V HA 0.677 4.798 4.120 0.000 0.000 0.303 185 V C 0.099 176.170 176.094 -0.037 0.000 1.042 185 V CA -0.382 61.889 62.300 -0.048 0.000 0.872 185 V CB 2.393 34.075 31.823 -0.235 0.000 0.998 185 V HN 1.000 nan 8.190 nan 0.000 0.423 186 T N 3.068 117.615 114.554 -0.012 0.000 2.932 186 T HA 0.903 5.254 4.350 0.000 0.000 0.289 186 T C -1.032 173.639 174.700 -0.049 0.000 1.039 186 T CA -0.771 61.309 62.100 -0.034 0.000 1.024 186 T CB 1.858 70.700 68.868 -0.043 0.000 1.090 186 T HN 0.272 nan 8.240 nan 0.000 0.496 187 L N 1.320 122.475 121.223 -0.113 0.000 2.409 187 L HA 0.687 5.027 4.340 0.000 0.000 0.272 187 L C 0.978 177.607 176.870 -0.402 0.000 0.980 187 L CA -0.225 54.436 54.840 -0.298 0.000 0.826 187 L CB 1.900 43.746 42.059 -0.356 0.000 1.268 187 L HN 1.175 nan 8.230 nan 0.000 0.407 188 G N 1.119 109.697 108.800 -0.369 0.000 2.221 188 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 188 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 188 G C 0.118 175.031 174.900 0.021 0.000 1.041 188 G CA 0.214 45.279 45.100 -0.058 0.000 0.807 188 G HN 0.644 nan 8.290 nan 0.000 0.502 189 Q N 0.659 120.454 119.800 -0.008 0.000 2.288 189 Q HA 0.391 4.731 4.340 0.000 0.000 0.258 189 Q C -1.915 174.110 176.000 0.042 0.000 0.957 189 Q CA -1.766 54.021 55.803 -0.026 0.000 0.919 189 Q CB 1.540 30.259 28.738 -0.031 0.000 1.185 189 Q HN 0.329 nan 8.270 nan 0.000 0.408 190 P HA 0.103 nan 4.420 nan 0.000 0.274 190 P C -0.301 176.911 177.300 -0.147 0.000 1.246 190 P CA -0.107 62.925 63.100 -0.113 0.000 0.795 190 P CB 0.735 32.332 31.700 -0.172 0.000 1.006 191 I N 0.933 121.341 120.570 -0.269 0.000 2.598 191 I HA -0.051 4.120 4.170 0.000 0.000 0.284 191 I C 1.854 177.968 176.117 -0.004 0.000 1.140 191 I CA -0.014 61.077 61.300 -0.349 0.000 1.420 191 I CB 0.435 38.193 38.000 -0.404 0.000 1.387 191 I HN 0.107 nan 8.210 nan 0.000 0.553 192 V N 5.698 125.652 119.914 0.067 0.000 2.500 192 V HA 0.176 4.296 4.120 0.000 0.000 0.243 192 V C 1.079 177.255 176.094 0.136 0.000 1.039 192 V CA 1.447 63.789 62.300 0.070 0.000 1.053 192 V CB -0.046 31.736 31.823 -0.069 0.000 0.695 192 V HN 0.987 nan 8.190 nan 0.000 0.463 193 G N -0.119 108.732 108.800 0.085 0.000 2.911 193 G HA2 0.378 4.338 3.960 0.000 0.000 0.299 193 G HA3 0.378 4.338 3.960 0.000 0.000 0.299 193 G C -1.064 173.842 174.900 0.010 0.000 1.283 193 G CA -0.199 44.833 45.100 -0.114 0.000 0.805 193 G HN 0.300 nan 8.290 nan 0.000 0.548 194 N N -0.881 117.816 118.700 -0.006 0.000 2.566 194 N HA 0.519 5.259 4.740 0.000 0.000 0.299 194 N C 1.434 177.034 175.510 0.149 0.000 1.277 194 N CA 0.261 53.313 53.050 0.004 0.000 0.965 194 N CB 0.963 39.402 38.487 -0.080 0.000 1.142 194 N HN 0.652 nan 8.380 nan 0.000 0.596 195 A N -0.393 122.485 122.820 0.096 0.000 1.902 195 A HA 0.049 4.369 4.320 0.000 0.000 0.217 195 A C 2.054 179.724 177.584 0.142 0.000 1.181 195 A CA 2.008 54.111 52.037 0.109 0.000 0.623 195 A CB -1.672 17.358 19.000 0.050 0.000 0.818 195 A HN 0.816 nan 8.150 nan 0.000 0.443 196 G N -0.770 108.106 108.800 0.126 0.000 2.491 196 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 196 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 196 G C 1.490 176.532 174.900 0.237 0.000 1.180 196 G CA 1.353 46.541 45.100 0.147 0.000 0.774 196 G HN 0.539 nan 8.290 nan 0.000 0.562 197 F N 2.483 122.503 119.950 0.116 0.000 2.102 197 F HA 0.052 4.579 4.527 0.000 0.000 0.298 197 F C 2.806 178.773 175.800 0.277 0.000 1.105 197 F CA 1.537 59.658 58.000 0.201 0.000 1.239 197 F CB -0.439 38.627 39.000 0.110 0.000 0.991 197 F HN 0.239 nan 8.300 nan 0.000 0.474 198 A N 0.409 123.365 122.820 0.226 0.000 1.877 198 A HA -0.242 4.079 4.320 0.000 0.000 0.216 198 A C 1.979 179.613 177.584 0.083 0.000 1.186 198 A CA 2.137 54.240 52.037 0.110 0.000 0.620 198 A CB -1.248 17.885 19.000 0.222 0.000 0.822 198 A HN 0.626 nan 8.150 nan 0.000 0.443 199 N N -2.073 116.724 118.700 0.162 0.000 2.270 199 N HA -0.154 4.586 4.740 0.000 0.000 0.181 199 N C 1.447 177.053 175.510 0.159 0.000 1.016 199 N CA 1.274 54.435 53.050 0.185 0.000 0.870 199 N CB -0.213 38.407 38.487 0.223 0.000 0.979 199 N HN 0.786 nan 8.380 nan 0.000 0.431 200 W N 1.363 122.642 121.300 -0.034 0.000 2.409 200 W HA -0.048 4.612 4.660 0.000 0.000 0.299 200 W C 1.681 178.136 176.519 -0.106 0.000 1.203 200 W CA 0.649 57.960 57.345 -0.057 0.000 1.298 200 W CB -0.489 28.944 29.460 -0.047 0.000 1.127 200 W HN -0.256 nan 8.180 nan 0.000 0.528 201 V N 1.446 121.181 119.914 -0.299 0.000 2.332 201 V HA -0.335 3.785 4.120 0.000 0.000 0.248 201 V C 2.039 178.015 176.094 -0.197 0.000 1.055 201 V CA 2.469 64.509 62.300 -0.433 0.000 1.038 201 V CB -0.951 30.594 31.823 -0.464 0.000 0.651 201 V HN 0.086 nan 8.190 nan 0.000 0.450 202 D N -0.152 120.224 120.400 -0.040 0.000 2.117 202 D HA -0.130 4.511 4.640 0.000 0.000 0.197 202 D C 2.294 178.621 176.300 0.044 0.000 0.987 202 D CA 1.143 55.238 54.000 0.158 0.000 0.829 202 D CB -0.206 40.706 40.800 0.187 0.000 0.961 202 D HN 0.417 nan 8.370 nan 0.000 0.460 203 K N -0.006 120.354 120.400 -0.066 0.000 2.057 203 K HA -0.123 4.197 4.320 0.000 0.000 0.207 203 K C 2.054 178.511 176.600 -0.239 0.000 1.049 203 K CA 0.462 56.684 56.287 -0.108 0.000 0.931 203 K CB -0.176 32.274 32.500 -0.084 0.000 0.714 203 K HN 0.062 nan 8.250 nan 0.000 0.440 204 L N -0.035 120.915 121.223 -0.455 0.000 2.027 204 L HA -0.103 4.237 4.340 0.000 0.000 0.206 204 L C 1.771 178.279 176.870 -0.604 0.000 1.074 204 L CA 1.761 56.224 54.840 -0.628 0.000 0.745 204 L CB -0.205 41.262 42.059 -0.986 0.000 0.898 204 L HN 0.026 nan 8.230 nan 0.000 0.433 205 F N -2.502 117.129 119.950 -0.532 0.000 2.446 205 F HA 0.088 4.615 4.527 0.000 0.000 0.292 205 F C 1.394 176.775 175.800 -0.699 0.000 1.096 205 F CA 0.541 58.125 58.000 -0.692 0.000 1.438 205 F CB 0.075 38.442 39.000 -1.055 0.000 1.107 205 F HN -0.038 nan 8.300 nan 0.000 0.546 206 F N -1.097 118.856 119.950 0.006 0.000 2.706 206 F HA 0.405 4.932 4.527 0.000 0.000 0.308 206 F C 1.842 177.606 175.800 -0.060 0.000 1.095 206 F CA 0.247 58.228 58.000 -0.032 0.000 1.244 206 F CB 0.008 38.979 39.000 -0.048 0.000 1.063 206 F HN -0.019 nan 8.300 nan 0.000 0.582 207 G N 0.839 109.659 108.800 0.033 0.000 2.179 207 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 207 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 207 G C 0.108 175.009 174.900 0.001 0.000 0.977 207 G CA 0.432 45.525 45.100 -0.012 0.000 0.641 207 G HN 0.522 nan 8.290 nan 0.000 0.533 208 Q N -1.129 118.685 119.800 0.023 0.000 2.630 208 Q HA 0.649 4.989 4.340 0.000 0.000 0.295 208 Q C -0.945 175.047 176.000 -0.012 0.000 0.944 208 Q CA -1.101 54.700 55.803 -0.004 0.000 0.766 208 Q CB 0.962 29.686 28.738 -0.024 0.000 1.471 208 Q HN 0.285 nan 8.270 nan 0.000 0.416 209 E N 0.927 121.102 120.200 -0.041 0.000 2.392 209 E HA 0.075 4.425 4.350 0.000 0.000 0.259 209 E C -0.409 175.990 176.600 -0.335 0.000 1.108 209 E CA -0.405 55.928 56.400 -0.112 0.000 0.916 209 E CB 0.290 29.984 29.700 -0.010 0.000 0.989 209 E HN 0.737 nan 8.360 nan 0.000 0.432 210 N N 1.254 119.575 118.700 -0.632 0.000 2.688 210 N HA -0.117 4.624 4.740 0.000 0.000 0.258 210 N C -2.521 172.777 175.510 -0.353 0.000 1.016 210 N CA 0.042 52.646 53.050 -0.744 0.000 0.747 210 N CB -0.673 37.088 38.487 -1.210 0.000 0.895 210 N HN 0.249 nan 8.380 nan 0.000 0.543 211 P HA 0.133 nan 4.420 nan 0.000 0.274 211 P C -0.507 176.640 177.300 -0.256 0.000 1.231 211 P CA -0.107 62.861 63.100 -0.220 0.000 0.790 211 P CB 0.624 32.183 31.700 -0.236 0.000 0.951 212 D N 1.867 122.154 120.400 -0.188 0.000 2.336 212 D HA 0.106 4.746 4.640 0.000 0.000 0.249 212 D C 0.473 176.645 176.300 -0.212 0.000 1.213 212 D CA -0.361 53.544 54.000 -0.158 0.000 0.870 212 D CB 0.024 40.770 40.800 -0.090 0.000 1.076 212 D HN 0.098 nan 8.370 nan 0.000 0.483 213 V N 1.851 121.616 119.914 -0.249 0.000 2.915 213 V HA 0.205 4.325 4.120 0.000 0.000 0.364 213 V C 1.191 177.220 176.094 -0.109 0.000 1.354 213 V CA 0.210 62.338 62.300 -0.286 0.000 1.213 213 V CB -0.381 31.124 31.823 -0.530 0.000 1.268 213 V HN 0.450 nan 8.190 nan 0.000 0.557 214 S N -0.408 115.259 115.700 -0.056 0.000 2.527 214 S HA 0.246 4.716 4.470 0.000 0.000 0.222 214 S C 0.675 175.310 174.600 0.059 0.000 0.985 214 S CA 0.095 58.296 58.200 0.002 0.000 0.921 214 S CB -0.195 63.002 63.200 -0.005 0.000 0.772 214 S HN 0.730 nan 8.310 nan 0.000 0.529 215 K N 0.868 121.310 120.400 0.070 0.000 2.318 215 K HA 0.623 4.944 4.320 0.000 0.000 0.249 215 K C -1.424 175.289 176.600 0.189 0.000 0.942 215 K CA -0.818 55.536 56.287 0.112 0.000 0.808 215 K CB 2.462 35.004 32.500 0.070 0.000 1.189 215 K HN -0.054 nan 8.250 nan 0.000 0.428 216 V N 2.329 122.367 119.914 0.206 0.000 2.432 216 V HA 0.333 4.453 4.120 0.000 0.000 0.275 216 V C -0.126 176.021 176.094 0.089 0.000 1.043 216 V CA -0.203 62.232 62.300 0.225 0.000 0.925 216 V CB 0.931 32.804 31.823 0.084 0.000 0.985 216 V HN 0.956 nan 8.190 nan 0.000 0.466 217 S N 3.396 119.154 115.700 0.097 0.000 2.579 217 S HA 0.441 4.912 4.470 0.000 0.000 0.272 217 S C 0.497 175.100 174.600 0.004 0.000 1.141 217 S CA -0.541 57.676 58.200 0.029 0.000 0.843 217 S CB 1.902 65.132 63.200 0.051 0.000 1.122 217 S HN 0.761 nan 8.310 nan 0.000 0.468 218 K N 0.309 120.697 120.400 -0.021 0.000 2.152 218 K HA -0.083 4.238 4.320 0.000 0.000 0.206 218 K C 0.178 176.790 176.600 0.020 0.000 1.048 218 K CA 1.693 57.965 56.287 -0.026 0.000 0.933 218 K CB -0.429 32.060 32.500 -0.019 0.000 0.721 218 K HN 0.498 nan 8.250 nan 0.000 0.447 219 D N 0.724 121.146 120.400 0.037 0.000 2.339 219 D HA 0.014 4.654 4.640 0.000 0.000 0.217 219 D C 0.173 176.514 176.300 0.067 0.000 1.050 219 D CA 0.126 54.154 54.000 0.047 0.000 0.856 219 D CB 0.169 40.989 40.800 0.034 0.000 0.922 219 D HN 0.209 nan 8.370 nan 0.000 0.518 220 R N 1.198 121.754 120.500 0.093 0.000 2.490 220 R HA 0.102 4.442 4.340 0.000 0.000 0.280 220 R C 0.589 176.942 176.300 0.089 0.000 1.077 220 R CA 0.043 56.194 56.100 0.086 0.000 1.065 220 R CB 0.545 30.903 30.300 0.097 0.000 1.003 220 R HN -0.347 nan 8.270 nan 0.000 0.470 221 K N 4.043 124.449 120.400 0.010 0.000 2.483 221 K HA 0.177 4.497 4.320 0.000 0.000 0.206 221 K C -0.934 175.623 176.600 -0.070 0.000 1.086 221 K CA -0.258 56.086 56.287 0.095 0.000 1.052 221 K CB 0.498 33.122 32.500 0.206 0.000 0.904 221 K HN 0.372 nan 8.250 nan 0.000 0.557 222 L N 0.665 121.665 121.223 -0.371 0.000 2.406 222 L HA 0.461 4.802 4.340 0.000 0.000 0.272 222 L C -1.896 174.694 176.870 -0.468 0.000 0.980 222 L CA -0.734 53.815 54.840 -0.485 0.000 0.831 222 L CB 1.133 42.661 42.059 -0.884 0.000 1.253 222 L HN 0.002 nan 8.230 nan 0.000 0.406 223 Y N 3.834 124.156 120.300 0.038 0.000 2.421 223 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 223 Y C -0.160 175.739 175.900 -0.002 0.000 0.996 223 Y CA -0.796 57.367 58.100 0.105 0.000 1.046 223 Y CB 2.162 40.780 38.460 0.263 0.000 1.226 223 Y HN 0.349 nan 8.280 nan 0.000 0.445 224 R N 4.003 124.563 120.500 0.101 0.000 2.312 224 R HA 0.498 4.839 4.340 0.000 0.000 0.310 224 R C -1.107 175.210 176.300 0.028 0.000 1.064 224 R CA -0.449 55.657 56.100 0.011 0.000 0.983 224 R CB 0.917 31.168 30.300 -0.081 0.000 1.139 224 R HN 0.651 nan 8.270 nan 0.000 0.536 225 I N 2.858 123.454 120.570 0.043 0.000 2.441 225 I HA 0.130 4.300 4.170 0.000 0.000 0.287 225 I C 0.854 177.123 176.117 0.254 0.000 1.049 225 I CA 0.180 61.536 61.300 0.093 0.000 1.381 225 I CB 1.190 39.255 38.000 0.109 0.000 1.409 225 I HN 0.536 nan 8.210 nan 0.000 0.523 226 T N 1.427 116.178 114.554 0.328 0.000 2.901 226 T HA 0.520 4.871 4.350 0.000 0.000 0.293 226 T C -0.959 173.919 174.700 0.298 0.000 1.084 226 T CA -0.849 61.522 62.100 0.452 0.000 1.008 226 T CB 2.028 71.121 68.868 0.376 0.000 1.170 226 T HN 0.611 nan 8.240 nan 0.000 0.509 227 H N 0.399 119.476 119.070 0.012 0.000 2.667 227 H HA 0.551 5.107 4.556 0.000 0.000 0.353 227 H C -0.081 175.096 175.328 -0.251 0.000 1.072 227 H CA -0.843 54.928 56.048 -0.461 0.000 1.214 227 H CB 1.556 30.780 29.762 -0.897 0.000 1.600 227 H HN 0.883 nan 8.280 nan 0.000 0.527 228 R N 2.891 122.849 120.500 -0.903 0.000 2.481 228 R HA 0.163 4.503 4.340 0.000 0.000 0.291 228 R C 0.949 176.891 176.300 -0.597 0.000 0.934 228 R CA 1.966 57.778 56.100 -0.479 0.000 1.116 228 R CB -0.461 29.576 30.300 -0.438 0.000 0.895 228 R HN 1.111 nan 8.270 nan 0.000 0.410 229 G N 2.917 111.605 108.800 -0.187 0.000 2.225 229 G HA2 -0.294 3.667 3.960 0.000 0.000 0.254 229 G HA3 -0.294 3.667 3.960 0.000 0.000 0.254 229 G C -0.237 174.633 174.900 -0.049 0.000 0.988 229 G CA 0.252 45.273 45.100 -0.132 0.000 0.625 229 G HN 0.743 nan 8.290 nan 0.000 0.527 230 D N 0.988 121.382 120.400 -0.010 0.000 2.325 230 D HA 0.410 5.050 4.640 0.000 0.000 0.251 230 D C 2.008 178.377 176.300 0.114 0.000 1.196 230 D CA -0.195 53.886 54.000 0.135 0.000 0.866 230 D CB 0.164 41.155 40.800 0.320 0.000 1.101 230 D HN 0.567 nan 8.370 nan 0.000 0.476 231 I N 1.285 121.889 120.570 0.056 0.000 3.428 231 I HA -0.048 4.122 4.170 0.000 0.000 0.286 231 I C 1.367 177.481 176.117 -0.004 0.000 1.287 231 I CA -0.146 61.172 61.300 0.031 0.000 1.396 231 I CB 0.060 38.064 38.000 0.007 0.000 1.062 231 I HN 0.127 nan 8.210 nan 0.000 0.471 232 V N 2.425 122.313 119.914 -0.043 0.000 2.287 232 V HA -0.132 3.988 4.120 0.000 0.000 0.248 232 V C -0.134 175.961 176.094 0.003 0.000 1.053 232 V CA 2.146 64.378 62.300 -0.113 0.000 1.027 232 V CB -1.935 29.686 31.823 -0.337 0.000 0.646 232 V HN 0.401 nan 8.190 nan 0.000 0.447 233 P HA -0.098 nan 4.420 nan 0.000 0.236 233 P C 1.268 178.713 177.300 0.242 0.000 1.172 233 P CA 1.039 64.277 63.100 0.230 0.000 0.759 233 P CB -0.104 31.742 31.700 0.243 0.000 0.843 234 Q N -1.103 118.754 119.800 0.095 0.000 2.319 234 Q HA 0.121 4.461 4.340 0.000 0.000 0.209 234 Q C 0.713 176.688 176.000 -0.042 0.000 0.884 234 Q CA 0.184 56.023 55.803 0.061 0.000 0.938 234 Q CB 0.467 29.255 28.738 0.084 0.000 1.098 234 Q HN 0.196 nan 8.270 nan 0.000 0.517 235 V N -2.558 117.254 119.914 -0.170 0.000 3.019 235 V HA 0.638 4.759 4.120 0.000 0.000 0.317 235 V C -2.886 172.944 176.094 -0.440 0.000 1.094 235 V CA -3.160 58.880 62.300 -0.434 0.000 1.000 235 V CB 1.592 33.117 31.823 -0.496 0.000 1.060 235 V HN -0.185 nan 8.190 nan 0.000 0.443 236 P HA 0.310 nan 4.420 nan 0.000 0.274 236 P C -0.167 176.472 177.300 -1.101 0.000 1.231 236 P CA -0.098 62.269 63.100 -1.222 0.000 0.790 236 P CB 0.200 31.046 31.700 -1.424 0.000 0.951 237 F N -2.436 116.942 119.950 -0.953 0.000 2.664 237 F HA 0.391 4.918 4.527 0.000 0.000 0.303 237 F C 0.027 175.701 175.800 -0.210 0.000 1.092 237 F CA -1.341 56.374 58.000 -0.474 0.000 1.305 237 F CB -0.680 38.133 39.000 -0.312 0.000 1.054 237 F HN 0.102 nan 8.300 nan 0.000 0.565 238 W N 4.926 126.437 121.300 0.352 0.000 2.549 238 W HA -0.013 4.647 4.660 0.000 0.000 0.343 238 W C 0.566 177.306 176.519 0.370 0.000 1.278 238 W CA -0.971 56.601 57.345 0.378 0.000 1.277 238 W CB -0.259 29.420 29.460 0.364 0.000 1.249 238 W HN 0.256 nan 8.180 nan 0.000 0.572 239 D N 1.760 122.415 120.400 0.426 0.000 2.563 239 D HA 0.219 4.860 4.640 0.000 0.000 0.229 239 D C 1.299 177.751 176.300 0.253 0.000 1.159 239 D CA 1.010 55.169 54.000 0.265 0.000 0.869 239 D CB 0.672 41.577 40.800 0.173 0.000 1.203 239 D HN 0.679 nan 8.370 nan 0.000 0.478 240 G N 0.660 109.554 108.800 0.157 0.000 2.475 240 G HA2 -0.264 3.696 3.960 0.000 0.000 0.209 240 G HA3 -0.264 3.696 3.960 0.000 0.000 0.209 240 G C -0.040 174.875 174.900 0.025 0.000 1.127 240 G CA -0.082 45.056 45.100 0.063 0.000 0.681 240 G HN 0.574 nan 8.290 nan 0.000 0.517 241 Y N 3.176 123.546 120.300 0.117 0.000 2.359 241 Y HA 0.520 5.070 4.550 0.000 0.000 0.330 241 Y C 0.962 176.890 175.900 0.046 0.000 1.143 241 Y CA 1.006 59.151 58.100 0.076 0.000 1.318 241 Y CB 0.981 39.458 38.460 0.029 0.000 1.234 241 Y HN 0.664 nan 8.280 nan 0.000 0.522 242 Q N 1.172 121.087 119.800 0.193 0.000 2.435 242 Q HA 0.396 4.737 4.340 0.000 0.000 0.282 242 Q C -1.642 174.457 176.000 0.165 0.000 1.020 242 Q CA -1.167 54.720 55.803 0.140 0.000 0.820 242 Q CB 1.625 30.440 28.738 0.127 0.000 1.436 242 Q HN 0.572 nan 8.270 nan 0.000 0.395 243 H N 0.265 119.430 119.070 0.158 0.000 2.607 243 H HA 0.255 4.811 4.556 0.000 0.000 0.367 243 H C 0.496 175.909 175.328 0.142 0.000 1.181 243 H CA -0.115 56.022 56.048 0.148 0.000 1.402 243 H CB 1.080 30.900 29.762 0.096 0.000 1.474 243 H HN 0.909 nan 8.280 nan 0.000 0.596 244 C N 1.225 120.701 119.300 0.294 0.000 2.639 244 C HA 0.421 4.881 4.460 0.000 0.000 0.360 244 C C 1.068 176.142 174.990 0.140 0.000 1.351 244 C CA -0.861 58.263 59.018 0.177 0.000 2.408 244 C CB -0.021 27.773 27.740 0.090 0.000 2.517 244 C HN 0.691 nan 8.230 nan 0.000 0.696 245 S N -0.186 115.587 115.700 0.122 0.000 2.617 245 S HA 0.581 5.052 4.470 0.000 0.000 0.259 245 S C 1.102 175.694 174.600 -0.013 0.000 1.301 245 S CA 0.578 58.771 58.200 -0.012 0.000 0.984 245 S CB 0.685 63.768 63.200 -0.195 0.000 0.954 245 S HN 2.250 nan 8.310 nan 0.000 0.572 246 G N 0.328 109.036 108.800 -0.153 0.000 2.164 246 G HA2 -0.163 3.797 3.960 0.000 0.000 0.154 246 G HA3 -0.163 3.797 3.960 0.000 0.000 0.154 246 G C -0.273 174.613 174.900 -0.024 0.000 1.014 246 G CA -0.152 44.896 45.100 -0.087 0.000 0.683 246 G HN 0.683 nan 8.290 nan 0.000 0.500 247 E N 0.609 120.777 120.200 -0.055 0.000 2.376 247 E HA 0.435 4.785 4.350 0.000 0.000 0.266 247 E C -0.174 176.444 176.600 0.030 0.000 1.009 247 E CA -0.228 56.154 56.400 -0.030 0.000 0.902 247 E CB 0.833 30.494 29.700 -0.066 0.000 0.972 247 E HN 0.124 nan 8.360 nan 0.000 0.439 248 V N 6.331 126.271 119.914 0.043 0.000 2.378 248 V HA 0.309 4.429 4.120 0.000 0.000 0.288 248 V C -0.797 175.356 176.094 0.098 0.000 1.016 248 V CA -0.697 61.606 62.300 0.006 0.000 0.840 248 V CB 0.857 32.528 31.823 -0.253 0.000 0.994 248 V HN 0.559 nan 8.190 nan 0.000 0.431 249 F N 6.037 125.957 119.950 -0.050 0.000 2.458 249 F HA 0.649 5.176 4.527 0.000 0.000 0.336 249 F C -0.109 175.676 175.800 -0.025 0.000 1.114 249 F CA -1.205 56.782 58.000 -0.023 0.000 0.987 249 F CB 1.333 40.323 39.000 -0.016 0.000 1.130 249 F HN 0.367 nan 8.300 nan 0.000 0.458 250 I N 5.691 125.970 120.570 -0.484 0.000 2.281 250 I HA 0.111 4.281 4.170 0.000 0.000 0.293 250 I C -0.236 175.429 176.117 -0.753 0.000 1.085 250 I CA -0.199 60.816 61.300 -0.475 0.000 1.257 250 I CB 0.362 38.089 38.000 -0.455 0.000 1.430 250 I HN 0.445 nan 8.210 nan 0.000 0.489 251 D N 7.873 127.988 120.400 -0.475 0.000 2.631 251 D HA 0.116 4.756 4.640 0.000 0.000 0.227 251 D C -1.165 175.199 176.300 0.106 0.000 1.146 251 D CA 0.199 54.014 54.000 -0.307 0.000 1.009 251 D CB 0.194 41.055 40.800 0.100 0.000 1.057 251 D HN 0.447 nan 8.370 nan 0.000 0.509 252 W N 3.101 124.261 121.300 -0.233 0.000 3.419 252 W HA 0.179 4.839 4.660 0.000 0.000 0.298 252 W C -2.346 174.159 176.519 -0.025 0.000 1.260 252 W CA -1.599 55.688 57.345 -0.097 0.000 1.199 252 W CB 1.736 31.142 29.460 -0.090 0.000 1.349 252 W HN -0.045 nan 8.180 nan 0.000 0.557 253 P HA 0.113 nan 4.420 nan 0.000 0.235 253 P C 0.238 177.503 177.300 -0.058 0.000 1.177 253 P CA 1.063 64.032 63.100 -0.219 0.000 0.785 253 P CB 1.058 32.541 31.700 -0.362 0.000 0.885 254 L N -0.962 120.232 121.223 -0.048 0.000 2.260 254 L HA 0.459 4.799 4.340 0.000 0.000 0.265 254 L C 1.039 177.923 176.870 0.023 0.000 1.015 254 L CA -1.780 53.079 54.840 0.033 0.000 0.826 254 L CB 1.020 43.141 42.059 0.103 0.000 1.373 254 L HN -0.224 nan 8.230 nan 0.000 0.450 255 I N -2.193 118.324 120.570 -0.090 0.000 3.381 255 I HA 0.056 4.226 4.170 0.000 0.000 0.275 255 I C 0.043 176.128 176.117 -0.054 0.000 1.252 255 I CA -0.312 60.851 61.300 -0.229 0.000 1.292 255 I CB 0.000 37.788 38.000 -0.354 0.000 1.396 255 I HN 0.574 nan 8.210 nan 0.000 0.637 256 H N -0.754 118.344 119.070 0.048 0.000 2.604 256 H HA -0.079 4.477 4.556 0.000 0.000 0.321 256 H C -2.186 173.155 175.328 0.023 0.000 1.132 256 H CA 0.309 56.421 56.048 0.108 0.000 1.129 256 H CB -1.993 27.828 29.762 0.097 0.000 1.526 256 H HN 0.563 nan 8.280 nan 0.000 0.415 257 P HA 0.125 nan 4.420 nan 0.000 0.272 257 P C -2.281 174.839 177.300 -0.299 0.000 1.223 257 P CA -1.164 61.689 63.100 -0.411 0.000 0.784 257 P CB 0.425 31.960 31.700 -0.274 0.000 0.923 258 P HA 0.019 nan 4.420 nan 0.000 0.269 258 P C 1.077 178.264 177.300 -0.189 0.000 1.215 258 P CA -0.303 62.517 63.100 -0.467 0.000 0.780 258 P CB 0.293 31.617 31.700 -0.627 0.000 0.898 259 L N 2.866 123.961 121.223 -0.213 0.000 2.079 259 L HA -0.213 4.127 4.340 0.000 0.000 0.210 259 L C 2.062 178.977 176.870 0.075 0.000 1.081 259 L CA 2.481 57.283 54.840 -0.063 0.000 0.752 259 L CB -1.525 40.426 42.059 -0.179 0.000 0.896 259 L HN 0.433 nan 8.230 nan 0.000 0.433 260 S N -1.639 114.051 115.700 -0.017 0.000 2.469 260 S HA -0.100 4.370 4.470 0.000 0.000 0.238 260 S C 1.462 176.203 174.600 0.234 0.000 0.998 260 S CA 1.100 59.333 58.200 0.055 0.000 0.957 260 S CB -0.682 62.495 63.200 -0.039 0.000 0.764 260 S HN 0.642 nan 8.310 nan 0.000 0.514 261 N N 0.852 119.617 118.700 0.110 0.000 2.234 261 N HA 0.237 4.977 4.740 0.000 0.000 0.227 261 N C -1.090 174.480 175.510 0.099 0.000 1.151 261 N CA 0.084 53.201 53.050 0.113 0.000 0.865 261 N CB 1.335 39.834 38.487 0.020 0.000 1.066 261 N HN 0.214 nan 8.380 nan 0.000 0.515 262 V N 2.027 122.044 119.914 0.172 0.000 2.384 262 V HA 0.403 4.524 4.120 0.000 0.000 0.287 262 V C 0.194 176.400 176.094 0.187 0.000 1.020 262 V CA -0.783 61.604 62.300 0.145 0.000 0.850 262 V CB 1.512 33.470 31.823 0.225 0.000 0.987 262 V HN -0.070 nan 8.190 nan 0.000 0.436 263 V N 3.019 123.021 119.914 0.146 0.000 2.914 263 V HA 0.709 4.829 4.120 0.000 0.000 0.314 263 V C -0.498 175.667 176.094 0.117 0.000 1.084 263 V CA -1.004 61.357 62.300 0.100 0.000 0.963 263 V CB 2.407 34.244 31.823 0.023 0.000 1.025 263 V HN 0.636 nan 8.190 nan 0.000 0.432 264 M N 2.331 121.988 119.600 0.096 0.000 2.157 264 M HA 0.466 4.946 4.480 0.000 0.000 0.354 264 M C -0.590 175.729 176.300 0.032 0.000 1.170 264 M CA -0.081 55.276 55.300 0.095 0.000 1.060 264 M CB 0.713 33.389 32.600 0.127 0.000 1.615 264 M HN 0.836 nan 8.290 nan 0.000 0.460 265 c N 3.229 121.834 118.600 0.007 0.000 2.319 265 c HA 0.429 4.999 4.570 0.000 0.000 0.335 265 c C 0.645 174.697 174.090 -0.062 0.000 1.274 265 c CA -1.000 55.305 56.329 -0.042 0.000 1.806 265 c CB 1.215 43.682 42.510 -0.072 0.000 2.329 265 c HN 0.655 nan 8.230 nan 0.000 0.524 266 Q N 1.467 121.227 119.800 -0.066 0.000 2.394 266 Q HA 0.514 4.854 4.340 0.000 0.000 0.248 266 Q C 0.645 176.605 176.000 -0.067 0.000 0.992 266 Q CA 0.928 56.683 55.803 -0.080 0.000 0.888 266 Q CB 0.877 29.576 28.738 -0.065 0.000 1.257 266 Q HN 1.215 nan 8.270 nan 0.000 0.462 267 G N 1.135 109.893 108.800 -0.069 0.000 2.756 267 G HA2 -0.259 3.701 3.960 0.000 0.000 0.678 267 G HA3 -0.259 3.701 3.960 0.000 0.000 0.678 267 G C 0.053 174.965 174.900 0.020 0.000 1.349 267 G CA -0.139 44.958 45.100 -0.004 0.000 0.847 267 G HN 0.609 nan 8.290 nan 0.000 0.548 268 Q N -0.735 119.123 119.800 0.097 0.000 2.408 268 Q HA 0.396 4.736 4.340 0.000 0.000 0.205 268 Q C 1.161 177.225 176.000 0.107 0.000 0.919 268 Q CA 1.064 56.938 55.803 0.120 0.000 0.932 268 Q CB 0.574 29.422 28.738 0.184 0.000 1.058 268 Q HN 0.764 nan 8.270 nan 0.000 0.517 269 S N 0.508 116.248 115.700 0.066 0.000 2.572 269 S HA 0.443 4.913 4.470 0.000 0.000 0.274 269 S C -1.862 172.732 174.600 -0.010 0.000 1.150 269 S CA -0.789 57.433 58.200 0.037 0.000 0.944 269 S CB 1.217 64.446 63.200 0.049 0.000 1.071 269 S HN 0.163 nan 8.310 nan 0.000 0.479 270 N N 3.264 121.928 118.700 -0.060 0.000 2.500 270 N HA 0.324 5.064 4.740 0.000 0.000 0.291 270 N C 0.031 175.455 175.510 -0.143 0.000 1.092 270 N CA -0.523 52.470 53.050 -0.095 0.000 0.890 270 N CB 1.559 39.975 38.487 -0.118 0.000 1.466 270 N HN 0.573 nan 8.380 nan 0.000 0.507 271 K N 1.445 121.783 120.400 -0.105 0.000 2.504 271 K HA 0.044 4.365 4.320 0.000 0.000 0.195 271 K C 0.841 177.355 176.600 -0.142 0.000 1.036 271 K CA 0.487 56.709 56.287 -0.108 0.000 0.984 271 K CB 0.399 32.862 32.500 -0.063 0.000 0.788 271 K HN 0.592 nan 8.250 nan 0.000 0.488 272 Q N -0.364 119.339 119.800 -0.162 0.000 2.432 272 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 272 Q C 1.113 176.871 176.000 -0.402 0.000 0.945 272 Q CA 0.389 56.089 55.803 -0.172 0.000 0.924 272 Q CB 0.087 28.762 28.738 -0.106 0.000 1.016 272 Q HN 0.253 nan 8.270 nan 0.000 0.503 273 c N -1.372 116.840 118.600 -0.647 0.000 3.537 273 c HA 0.219 4.790 4.570 0.000 0.000 0.241 273 c C 2.416 175.813 174.090 -1.155 0.000 3.137 273 c CA 0.134 55.571 56.329 -1.487 0.000 1.892 273 c CB 0.256 42.209 42.510 -0.929 0.000 3.438 273 c HN 0.454 nan 8.230 nan 0.000 0.455 274 S N 1.548 116.808 115.700 -0.733 0.000 2.399 274 S HA -0.126 4.344 4.470 0.000 0.000 0.231 274 S C 1.725 176.276 174.600 -0.081 0.000 1.022 274 S CA 1.538 59.657 58.200 -0.134 0.000 0.983 274 S CB -0.864 62.394 63.200 0.097 0.000 0.803 274 S HN 0.908 nan 8.310 nan 0.000 0.480 275 A N 1.616 124.370 122.820 -0.109 0.000 2.024 275 A HA 0.217 4.537 4.320 0.000 0.000 0.220 275 A C 2.176 179.722 177.584 -0.062 0.000 1.164 275 A CA 1.335 53.340 52.037 -0.052 0.000 0.643 275 A CB -1.353 17.623 19.000 -0.040 0.000 0.806 275 A HN 0.691 nan 8.150 nan 0.000 0.451 276 G N -0.591 108.144 108.800 -0.109 0.000 2.985 276 G HA2 0.055 4.016 3.960 0.000 0.000 0.209 276 G HA3 0.055 4.016 3.960 0.000 0.000 0.209 276 G C 0.208 175.091 174.900 -0.028 0.000 1.165 276 G CA -0.437 44.618 45.100 -0.074 0.000 0.776 276 G HN 0.377 nan 8.290 nan 0.000 0.541 277 N N 2.055 120.752 118.700 -0.005 0.000 2.359 277 N HA 0.058 4.798 4.740 0.000 0.000 0.261 277 N C 0.951 176.465 175.510 0.006 0.000 1.267 277 N CA 0.533 53.600 53.050 0.029 0.000 0.864 277 N CB 0.921 39.432 38.487 0.040 0.000 1.063 277 N HN 0.344 nan 8.380 nan 0.000 0.474 278 T N -0.783 113.773 114.554 0.003 0.000 2.847 278 T HA 0.201 4.551 4.350 0.000 0.000 0.279 278 T C 1.518 176.214 174.700 -0.007 0.000 0.984 278 T CA -0.807 61.290 62.100 -0.006 0.000 0.988 278 T CB 0.834 69.697 68.868 -0.008 0.000 1.040 278 T HN 0.272 nan 8.240 nan 0.000 0.528 279 L N 0.887 122.105 121.223 -0.009 0.000 2.046 279 L HA 0.086 4.427 4.340 0.000 0.000 0.208 279 L C 2.291 179.157 176.870 -0.008 0.000 1.077 279 L CA 1.576 56.412 54.840 -0.007 0.000 0.747 279 L CB -0.886 41.169 42.059 -0.008 0.000 0.896 279 L HN 0.787 nan 8.230 nan 0.000 0.432 280 L N -1.393 119.823 121.223 -0.012 0.000 2.217 280 L HA -0.150 4.190 4.340 0.000 0.000 0.211 280 L C 2.488 179.344 176.870 -0.023 0.000 1.107 280 L CA 0.738 55.568 54.840 -0.016 0.000 0.783 280 L CB -0.484 41.564 42.059 -0.019 0.000 0.919 280 L HN 0.354 nan 8.230 nan 0.000 0.442 281 Q N -0.116 119.668 119.800 -0.026 0.000 2.226 281 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 281 Q C 1.934 177.914 176.000 -0.032 0.000 0.975 281 Q CA 1.274 57.053 55.803 -0.040 0.000 0.866 281 Q CB -0.021 28.693 28.738 -0.040 0.000 0.915 281 Q HN 0.582 nan 8.270 nan 0.000 0.440 282 Q N -0.608 119.184 119.800 -0.013 0.000 2.424 282 Q HA -0.001 4.339 4.340 0.000 0.000 0.204 282 Q C 1.936 177.938 176.000 0.004 0.000 0.933 282 Q CA 0.166 55.969 55.803 -0.000 0.000 0.929 282 Q CB 0.405 29.150 28.738 0.010 0.000 1.037 282 Q HN 0.160 nan 8.270 nan 0.000 0.511 283 V N 1.539 121.452 119.914 -0.002 0.000 2.252 283 V HA -0.237 3.883 4.120 0.000 0.000 0.249 283 V C 1.041 177.140 176.094 0.008 0.000 1.056 283 V CA 1.598 63.900 62.300 0.003 0.000 1.022 283 V CB -0.345 31.476 31.823 -0.003 0.000 0.641 283 V HN 0.386 nan 8.190 nan 0.000 0.445 284 N N 0.096 118.801 118.700 0.008 0.000 2.868 284 N HA 0.154 4.894 4.740 0.000 0.000 0.252 284 N C 0.518 176.050 175.510 0.037 0.000 1.130 284 N CA 0.083 53.144 53.050 0.018 0.000 1.026 284 N CB 0.990 39.485 38.487 0.013 0.000 1.335 284 N HN 0.067 nan 8.380 nan 0.000 0.516 285 V N 2.985 122.920 119.914 0.036 0.000 2.270 285 V HA -0.200 3.920 4.120 0.000 0.000 0.245 285 V C 2.103 178.248 176.094 0.085 0.000 1.043 285 V CA 1.140 63.465 62.300 0.042 0.000 1.014 285 V CB -0.391 31.442 31.823 0.016 0.000 0.645 285 V HN 0.608 nan 8.190 nan 0.000 0.447 286 I N 1.048 121.669 120.570 0.085 0.000 2.179 286 I HA -0.151 4.020 4.170 0.000 0.000 0.242 286 I C 2.671 178.878 176.117 0.151 0.000 1.088 286 I CA 2.088 63.468 61.300 0.134 0.000 1.357 286 I CB -1.984 36.074 38.000 0.097 0.000 1.051 286 I HN 0.394 nan 8.210 nan 0.000 0.409 287 G N 1.241 110.096 108.800 0.093 0.000 2.418 287 G HA2 -0.257 3.704 3.960 0.000 0.000 0.217 287 G HA3 -0.257 3.704 3.960 0.000 0.000 0.217 287 G C 1.453 176.417 174.900 0.108 0.000 1.158 287 G CA 0.601 45.744 45.100 0.072 0.000 0.771 287 G HN 0.346 nan 8.290 nan 0.000 0.545 288 N N 0.017 118.802 118.700 0.141 0.000 2.331 288 N HA -0.061 4.679 4.740 0.000 0.000 0.180 288 N C 1.750 177.465 175.510 0.343 0.000 1.019 288 N CA 0.891 54.062 53.050 0.202 0.000 0.881 288 N CB -0.401 38.151 38.487 0.108 0.000 0.972 288 N HN 0.463 nan 8.380 nan 0.000 0.435 289 H N 0.564 119.760 119.070 0.210 0.000 2.546 289 H HA 0.189 4.745 4.556 0.000 0.000 0.277 289 H C 1.623 177.209 175.328 0.430 0.000 1.004 289 H CA 0.707 56.959 56.048 0.340 0.000 1.231 289 H CB -0.027 29.873 29.762 0.231 0.000 1.382 289 H HN 0.118 nan 8.280 nan 0.000 0.580 290 L N -0.466 120.872 121.223 0.191 0.000 2.375 290 L HA 0.073 4.413 4.340 0.000 0.000 0.215 290 L C 0.441 177.268 176.870 -0.071 0.000 1.108 290 L CA 0.326 55.156 54.840 -0.016 0.000 0.830 290 L CB -0.069 41.947 42.059 -0.071 0.000 0.959 290 L HN 0.195 nan 8.230 nan 0.000 0.457 291 Q N 0.499 120.187 119.800 -0.187 0.000 2.678 291 Q HA 0.146 4.486 4.340 0.000 0.000 0.222 291 Q C -1.316 174.142 176.000 -0.903 0.000 1.281 291 Q CA 0.023 55.515 55.803 -0.518 0.000 0.994 291 Q CB 0.068 28.448 28.738 -0.596 0.000 1.452 291 Q HN 0.228 nan 8.270 nan 0.000 0.570 292 Y N 1.218 121.268 120.300 -0.417 0.000 2.748 292 Y HA 0.163 4.713 4.550 0.000 0.000 0.359 292 Y C 0.003 175.800 175.900 -0.173 0.000 1.030 292 Y CA -0.687 57.216 58.100 -0.328 0.000 1.169 292 Y CB 0.102 38.476 38.460 -0.143 0.000 1.127 292 Y HN 0.546 nan 8.280 nan 0.000 0.644 293 F N -1.728 118.071 119.950 -0.252 0.000 2.555 293 F HA -0.406 4.121 4.527 0.000 0.000 0.693 293 F C 0.646 176.175 175.800 -0.451 0.000 0.487 293 F CA 1.399 59.235 58.000 -0.273 0.000 0.748 293 F CB -1.289 37.593 39.000 -0.197 0.000 1.624 293 F HN 0.137 nan 8.300 nan 0.000 0.266 294 V N -2.314 117.528 119.914 -0.120 0.000 3.096 294 V HA 0.763 4.883 4.120 0.000 0.000 0.319 294 V C 0.314 176.306 176.094 -0.169 0.000 1.103 294 V CA -0.527 61.655 62.300 -0.198 0.000 1.016 294 V CB 1.608 33.389 31.823 -0.070 0.000 1.090 294 V HN 0.144 nan 8.190 nan 0.000 0.449 295 T N 3.007 117.470 114.554 -0.151 0.000 2.799 295 T HA 0.265 4.615 4.350 0.000 0.000 0.296 295 T C -0.127 174.454 174.700 -0.198 0.000 0.947 295 T CA 0.086 62.092 62.100 -0.157 0.000 1.141 295 T CB -0.074 68.725 68.868 -0.115 0.000 0.891 295 T HN 0.783 nan 8.240 nan 0.000 0.533 296 E N 1.303 121.324 120.200 -0.299 0.000 2.248 296 E HA 0.518 4.868 4.350 0.000 0.000 0.272 296 E C 1.161 177.393 176.600 -0.613 0.000 1.008 296 E CA -0.164 55.937 56.400 -0.497 0.000 0.856 296 E CB 1.614 30.739 29.700 -0.958 0.000 1.120 296 E HN 0.879 nan 8.360 nan 0.000 0.397 297 G N 0.485 108.663 108.800 -1.037 0.000 2.201 297 G HA2 -0.218 3.742 3.960 0.000 0.000 0.212 297 G HA3 -0.218 3.742 3.960 0.000 0.000 0.212 297 G C -0.176 174.305 174.900 -0.699 0.000 0.994 297 G CA 0.024 44.306 45.100 -1.362 0.000 0.644 297 G HN 0.337 nan 8.290 nan 0.000 0.508 298 V N 0.926 120.613 119.914 -0.378 0.000 2.525 298 V HA 0.536 4.656 4.120 0.000 0.000 0.299 298 V C 0.666 176.727 176.094 -0.055 0.000 1.034 298 V CA -0.608 61.606 62.300 -0.144 0.000 0.863 298 V CB 1.469 33.231 31.823 -0.103 0.000 0.999 298 V HN 0.663 nan 8.190 nan 0.000 0.423 299 c N 4.719 123.324 118.600 0.008 0.000 2.637 299 c HA 0.591 5.162 4.570 0.000 0.000 0.418 299 c C 1.625 175.715 174.090 0.000 0.000 1.319 299 c CA 1.371 57.711 56.329 0.019 0.000 1.949 299 c CB -0.628 41.894 42.510 0.021 0.000 2.639 299 c HN 1.638 nan 8.230 nan 0.000 0.594 300 G N 4.388 113.188 108.800 0.000 0.000 2.195 300 G HA2 -0.168 3.792 3.960 0.000 0.000 0.224 300 G HA3 -0.168 3.792 3.960 0.000 0.000 0.224 300 G C -0.086 174.819 174.900 0.008 0.000 0.990 300 G CA 0.412 45.514 45.100 0.004 0.000 0.639 300 G HN 1.297 nan 8.290 nan 0.000 0.514 301 I N 0.000 120.571 120.570 0.002 0.000 2.984 301 I HA 0.000 4.170 4.170 0.000 0.000 0.288 301 I CA 0.000 61.306 61.300 0.009 0.000 1.566 301 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 301 I HN 0.000 nan 8.210 nan 0.000 0.494