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 3n9x_1_B DATA FIRST_RESID 10 DATA SEQUENCE GRENLYFQGI KNVHVPDNYI IKHLIGRGSY GYVYLAYDKN TEKNVAIKKV DATA SEQUENCE NRMFEDLIDC KRILREITIL NRLKSDYIIR LYDLIIPDDL LKFDELYIVL DATA SEQUENCE EIADSDLKKL FKTPIFLTEE HIKTILYNLL LGENFIHESG IIHRDLKPAN DATA SEQUENCE CLLNQDCSVK VCDFGLARTI NXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE SHVVTRWYRA PELILLQENY TKSIDIWSTG CIFAELLNML QSHINDPTNR DATA SEQUENCE FPLFPGSSCF XXXXXXXXXX XHEKSNRDQL NIIFNIIGTP TEDDLKNIXK DATA SEQUENCE PEVIKYIKLF PHRKPINLKQ KYPSISDDGI NLLESMLKFN PNKRITIDQA DATA SEQUENCE LDHPYLKDVR KKKLEXXXTK KIILPFDDWM VLSETQLRYI FLKEVQSFHP DATA SEQUENCE ELVIPSVFTI HENNFYNN 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.902 174.900 0.003 0.000 0.946 10 G CA 0.000 45.103 45.100 0.005 0.000 0.502 11 R N 1.527 122.025 120.500 -0.003 0.000 2.446 11 R HA 0.137 4.477 4.340 0.000 0.000 0.314 11 R C 0.217 176.507 176.300 -0.018 0.000 1.003 11 R CA -0.031 56.063 56.100 -0.010 0.000 1.018 11 R CB 0.558 30.850 30.300 -0.014 0.000 0.945 11 R HN 0.587 nan 8.270 nan 0.000 0.419 12 E N 3.377 123.567 120.200 -0.017 0.000 2.373 12 E HA -0.006 4.344 4.350 0.000 0.000 0.267 12 E C -0.432 176.106 176.600 -0.102 0.000 1.032 12 E CA -0.590 55.799 56.400 -0.018 0.000 0.889 12 E CB 0.638 30.354 29.700 0.026 0.000 0.984 12 E HN 0.476 nan 8.360 nan 0.000 0.425 13 N N 2.459 121.056 118.700 -0.171 0.000 2.395 13 N HA -0.016 4.724 4.740 0.000 0.000 0.246 13 N C -0.706 174.404 175.510 -0.666 0.000 1.246 13 N CA 0.030 52.839 53.050 -0.402 0.000 0.879 13 N CB 0.257 38.444 38.487 -0.499 0.000 1.098 13 N HN 0.303 nan 8.380 nan 0.000 0.444 14 L N 2.474 123.284 121.223 -0.689 0.000 2.397 14 L HA 0.179 4.519 4.340 0.000 0.000 0.271 14 L C -0.451 175.677 176.870 -1.236 0.000 1.148 14 L CA 0.191 54.527 54.840 -0.840 0.000 0.825 14 L CB -0.181 41.347 42.059 -0.885 0.000 1.117 14 L HN 0.408 nan 8.230 nan 0.000 0.456 15 Y N 3.210 123.183 120.300 -0.544 0.000 2.526 15 Y HA 0.261 4.811 4.550 0.000 0.000 0.328 15 Y C 0.492 176.224 175.900 -0.279 0.000 0.995 15 Y CA -0.595 57.283 58.100 -0.369 0.000 1.304 15 Y CB 0.420 38.785 38.460 -0.159 0.000 1.096 15 Y HN 0.425 nan 8.280 nan 0.000 0.499 16 F N 0.018 120.028 119.950 0.101 0.000 2.293 16 F HA -0.165 4.362 4.527 0.000 0.000 0.300 16 F C 2.116 177.951 175.800 0.058 0.000 1.086 16 F CA 1.106 59.138 58.000 0.052 0.000 1.375 16 F CB -0.110 38.903 39.000 0.022 0.000 1.045 16 F HN 0.452 nan 8.300 nan 0.000 0.516 17 Q N 0.014 119.958 119.800 0.241 0.000 2.245 17 Q HA 0.144 4.484 4.340 0.000 0.000 0.201 17 Q C 1.775 177.899 176.000 0.207 0.000 0.955 17 Q CA 1.026 56.953 55.803 0.207 0.000 0.870 17 Q CB -0.172 28.707 28.738 0.234 0.000 0.945 17 Q HN 0.398 nan 8.270 nan 0.000 0.461 18 G N 0.144 109.032 108.800 0.146 0.000 2.176 18 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 18 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 18 G C 0.572 175.500 174.900 0.046 0.000 1.024 18 G CA 0.495 45.651 45.100 0.093 0.000 0.755 18 G HN 0.424 nan 8.290 nan 0.000 0.507 19 I N -0.226 120.369 120.570 0.041 0.000 2.700 19 I HA -0.154 4.016 4.170 0.000 0.000 0.261 19 I C 2.698 178.693 176.117 -0.204 0.000 1.219 19 I CA 1.539 62.778 61.300 -0.102 0.000 1.463 19 I CB -0.182 37.809 38.000 -0.015 0.000 1.092 19 I HN 0.271 nan 8.210 nan 0.000 0.452 20 K N 1.145 121.448 120.400 -0.162 0.000 2.097 20 K HA -0.144 4.176 4.320 0.000 0.000 0.205 20 K C 1.362 177.794 176.600 -0.280 0.000 1.050 20 K CA 1.592 57.766 56.287 -0.188 0.000 0.938 20 K CB -0.508 31.907 32.500 -0.143 0.000 0.718 20 K HN 0.466 nan 8.250 nan 0.000 0.442 21 N N 0.407 118.957 118.700 -0.250 0.000 2.383 21 N HA -0.018 4.722 4.740 0.000 0.000 0.192 21 N C -0.115 175.117 175.510 -0.464 0.000 1.141 21 N CA 0.029 52.912 53.050 -0.279 0.000 0.851 21 N CB 0.060 38.523 38.487 -0.041 0.000 0.976 21 N HN -0.181 nan 8.380 nan 0.000 0.465 22 V N 2.343 121.937 119.914 -0.534 0.000 2.353 22 V HA 0.123 4.244 4.120 0.000 0.000 0.264 22 V C -0.435 175.349 176.094 -0.517 0.000 1.049 22 V CA -0.565 61.503 62.300 -0.387 0.000 0.896 22 V CB -0.190 31.310 31.823 -0.537 0.000 1.025 22 V HN 0.366 nan 8.190 nan 0.000 0.475 23 H N 4.466 123.453 119.070 -0.138 0.000 2.595 23 H HA 0.623 5.179 4.556 0.000 0.000 0.313 23 H C -0.263 174.720 175.328 -0.575 0.000 1.023 23 H CA -0.284 55.615 56.048 -0.249 0.000 1.218 23 H CB 1.936 31.642 29.762 -0.094 0.000 1.403 23 H HN 0.565 nan 8.280 nan 0.000 0.477 24 V N 1.162 120.889 119.914 -0.312 0.000 3.130 24 V HA 0.591 4.711 4.120 0.000 0.000 0.310 24 V C -2.568 173.478 176.094 -0.081 0.000 1.158 24 V CA -2.555 59.553 62.300 -0.319 0.000 1.029 24 V CB 1.632 33.265 31.823 -0.317 0.000 1.057 24 V HN 0.364 nan 8.190 nan 0.000 0.436 25 P HA 0.238 nan 4.420 nan 0.000 0.269 25 P C 0.027 177.333 177.300 0.010 0.000 1.217 25 P CA -0.023 63.084 63.100 0.012 0.000 0.783 25 P CB 0.370 32.084 31.700 0.024 0.000 0.898 26 D N 0.292 120.674 120.400 -0.030 0.000 2.263 26 D HA -0.144 4.496 4.640 0.000 0.000 0.208 26 D C 1.466 177.730 176.300 -0.060 0.000 0.971 26 D CA 0.898 54.878 54.000 -0.033 0.000 0.867 26 D CB -0.367 40.412 40.800 -0.035 0.000 0.929 26 D HN 0.489 nan 8.370 nan 0.000 0.492 27 N N -0.013 118.599 118.700 -0.147 0.000 2.396 27 N HA -0.191 4.549 4.740 0.000 0.000 0.180 27 N C -0.015 175.335 175.510 -0.267 0.000 1.028 27 N CA 0.382 53.284 53.050 -0.247 0.000 0.893 27 N CB -0.386 37.866 38.487 -0.392 0.000 0.967 27 N HN 0.145 nan 8.380 nan 0.000 0.440 28 Y N 1.311 121.585 120.300 -0.043 0.000 2.350 28 Y HA 0.450 5.001 4.550 0.000 0.000 0.340 28 Y C 0.358 176.249 175.900 -0.015 0.000 1.006 28 Y CA -0.795 57.282 58.100 -0.038 0.000 1.166 28 Y CB 0.926 39.349 38.460 -0.063 0.000 1.168 28 Y HN -0.124 nan 8.280 nan 0.000 0.502 29 I N 5.342 126.026 120.570 0.190 0.000 2.328 29 I HA 0.211 4.381 4.170 0.000 0.000 0.287 29 I C -0.563 175.621 176.117 0.111 0.000 1.012 29 I CA -0.600 60.778 61.300 0.130 0.000 1.195 29 I CB 0.597 38.684 38.000 0.145 0.000 1.350 29 I HN 0.379 nan 8.210 nan 0.000 0.464 30 I N 7.395 127.994 120.570 0.048 0.000 2.533 30 I HA 0.075 4.245 4.170 0.000 0.000 0.284 30 I C 1.197 177.343 176.117 0.048 0.000 1.109 30 I CA 0.236 61.549 61.300 0.021 0.000 1.412 30 I CB 0.602 38.558 38.000 -0.073 0.000 1.396 30 I HN 0.634 nan 8.210 nan 0.000 0.543 31 K N 5.347 125.777 120.400 0.050 0.000 2.161 31 K HA 0.114 4.434 4.320 0.000 0.000 0.205 31 K C 0.226 176.928 176.600 0.169 0.000 1.035 31 K CA 0.947 57.280 56.287 0.077 0.000 0.970 31 K CB 0.103 32.629 32.500 0.042 0.000 0.866 31 K HN 0.876 nan 8.250 nan 0.000 0.461 32 H N -2.708 116.458 119.070 0.159 0.000 2.950 32 H HA 0.413 4.969 4.556 0.000 0.000 0.307 32 H C -1.199 174.247 175.328 0.197 0.000 1.403 32 H CA -1.119 55.032 56.048 0.172 0.000 1.145 32 H CB 0.327 30.147 29.762 0.097 0.000 1.844 32 H HN -0.109 nan 8.280 nan 0.000 0.515 33 L N 1.573 122.955 121.223 0.265 0.000 2.410 33 L HA 0.288 4.628 4.340 0.000 0.000 0.273 33 L C -0.018 176.870 176.870 0.030 0.000 1.152 33 L CA 0.161 54.921 54.840 -0.133 0.000 0.855 33 L CB -0.127 41.839 42.059 -0.155 0.000 1.129 33 L HN 0.837 nan 8.230 nan 0.000 0.463 34 I N 3.390 123.892 120.570 -0.114 0.000 2.556 34 I HA 0.346 4.516 4.170 0.000 0.000 0.251 34 I C 1.221 177.322 176.117 -0.026 0.000 1.105 34 I CA 0.811 62.108 61.300 -0.004 0.000 1.436 34 I CB -0.153 37.826 38.000 -0.035 0.000 1.139 34 I HN 0.846 nan 8.210 nan 0.000 0.438 35 G N 0.133 108.892 108.800 -0.067 0.000 2.351 35 G HA2 0.181 4.142 3.960 0.000 0.000 0.279 35 G HA3 0.181 4.142 3.960 0.000 0.000 0.279 35 G C -1.503 173.395 174.900 -0.003 0.000 1.297 35 G CA -0.886 44.215 45.100 0.001 0.000 0.886 35 G HN -0.005 nan 8.290 nan 0.000 0.493 36 R N 0.304 120.761 120.500 -0.072 0.000 2.340 36 R HA 0.642 4.982 4.340 0.000 0.000 0.300 36 R C 0.671 176.812 176.300 -0.264 0.000 1.069 36 R CA 0.783 56.689 56.100 -0.323 0.000 0.984 36 R CB 0.661 30.755 30.300 -0.345 0.000 1.003 36 R HN 1.134 nan 8.270 nan 0.000 0.459 37 G N 0.960 109.579 108.800 -0.302 0.000 2.887 37 G HA2 0.328 4.288 3.960 0.000 0.000 0.277 37 G HA3 0.328 4.288 3.960 0.000 0.000 0.277 37 G C -1.112 173.610 174.900 -0.297 0.000 1.346 37 G CA -0.611 44.352 45.100 -0.229 0.000 1.058 37 G HN 0.743 nan 8.290 nan 0.000 0.535 38 S N -0.940 114.599 115.700 -0.267 0.000 2.498 38 S HA 0.178 4.648 4.470 0.000 0.000 0.281 38 S C -0.003 174.396 174.600 -0.334 0.000 1.265 38 S CA -0.001 57.931 58.200 -0.448 0.000 1.071 38 S CB -0.186 62.796 63.200 -0.362 0.000 0.894 38 S HN 1.031 nan 8.310 nan 0.000 0.491 39 Y N 0.352 120.523 120.300 -0.215 0.000 4.881 39 Y HA -0.154 4.397 4.550 0.000 0.000 0.241 39 Y C 0.869 176.660 175.900 -0.181 0.000 0.985 39 Y CA 1.032 59.014 58.100 -0.198 0.000 1.976 39 Y CB -1.847 36.523 38.460 -0.149 0.000 1.528 39 Y HN 1.319 nan 8.280 nan 0.000 0.581 40 G N -2.582 106.119 108.800 -0.164 0.000 2.368 40 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 40 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 40 G C -1.632 173.092 174.900 -0.293 0.000 1.467 40 G CA -1.124 43.892 45.100 -0.140 0.000 0.804 40 G HN -0.033 nan 8.290 nan 0.000 0.535 41 Y N -0.759 119.544 120.300 0.005 0.000 2.320 41 Y HA 0.557 5.107 4.550 0.000 0.000 0.324 41 Y C 0.637 176.506 175.900 -0.051 0.000 1.190 41 Y CA -0.467 57.599 58.100 -0.056 0.000 1.215 41 Y CB 2.079 40.503 38.460 -0.059 0.000 1.221 41 Y HN 0.285 nan 8.280 nan 0.000 0.486 42 V N 3.570 123.436 119.914 -0.080 0.000 2.495 42 V HA 0.362 4.482 4.120 0.000 0.000 0.298 42 V C -1.074 174.869 176.094 -0.253 0.000 1.031 42 V CA -1.233 61.032 62.300 -0.060 0.000 0.871 42 V CB 0.893 32.678 31.823 -0.063 0.000 0.988 42 V HN 0.580 nan 8.190 nan 0.000 0.432 43 Y N 3.470 123.780 120.300 0.016 0.000 2.429 43 Y HA 0.609 5.159 4.550 0.000 0.000 0.342 43 Y C -0.068 175.781 175.900 -0.085 0.000 1.004 43 Y CA -0.946 57.139 58.100 -0.026 0.000 1.075 43 Y CB 1.966 40.421 38.460 -0.009 0.000 1.214 43 Y HN 0.563 nan 8.280 nan 0.000 0.455 44 L N 3.160 124.334 121.223 -0.080 0.000 2.367 44 L HA 0.700 5.040 4.340 0.000 0.000 0.275 44 L C -0.364 176.482 176.870 -0.040 0.000 1.129 44 L CA 0.244 55.000 54.840 -0.140 0.000 0.839 44 L CB -0.076 41.733 42.059 -0.418 0.000 1.133 44 L HN 0.717 nan 8.230 nan 0.000 0.453 45 A N 4.377 127.218 122.820 0.035 0.000 2.515 45 A HA 0.570 4.891 4.320 0.000 0.000 0.296 45 A C -1.967 175.726 177.584 0.182 0.000 1.094 45 A CA -0.530 51.566 52.037 0.100 0.000 0.718 45 A CB 0.930 19.978 19.000 0.080 0.000 1.307 45 A HN 0.677 nan 8.150 nan 0.000 0.408 46 Y N 1.049 121.395 120.300 0.078 0.000 2.335 46 Y HA 0.508 5.058 4.550 0.000 0.000 0.338 46 Y C -0.561 175.397 175.900 0.097 0.000 0.977 46 Y CA -0.676 57.466 58.100 0.070 0.000 1.114 46 Y CB 1.424 39.905 38.460 0.036 0.000 1.182 46 Y HN 0.668 nan 8.280 nan 0.000 0.463 47 D N 5.172 125.336 120.400 -0.394 0.000 2.380 47 D HA 0.165 4.805 4.640 0.000 0.000 0.230 47 D C 0.452 176.384 176.300 -0.613 0.000 1.154 47 D CA -0.003 53.770 54.000 -0.379 0.000 0.859 47 D CB 1.234 41.880 40.800 -0.257 0.000 1.045 47 D HN 0.698 nan 8.370 nan 0.000 0.495 48 K N 2.234 122.438 120.400 -0.327 0.000 2.209 48 K HA -0.113 4.207 4.320 0.000 0.000 0.204 48 K C 1.348 177.839 176.600 -0.183 0.000 1.048 48 K CA 0.847 57.043 56.287 -0.152 0.000 0.940 48 K CB 0.226 32.717 32.500 -0.016 0.000 0.729 48 K HN 0.347 nan 8.250 nan 0.000 0.451 49 N N -0.167 118.388 118.700 -0.242 0.000 2.106 49 N HA -0.110 4.630 4.740 0.000 0.000 0.188 49 N C 1.751 177.152 175.510 -0.181 0.000 1.029 49 N CA 1.887 54.822 53.050 -0.192 0.000 0.848 49 N CB -0.353 38.009 38.487 -0.209 0.000 1.007 49 N HN 0.335 nan 8.380 nan 0.000 0.423 50 T N -2.336 112.075 114.554 -0.238 0.000 3.069 50 T HA 0.219 4.569 4.350 0.000 0.000 0.252 50 T C 0.086 174.651 174.700 -0.223 0.000 1.053 50 T CA -0.211 61.762 62.100 -0.211 0.000 0.964 50 T CB 0.119 68.846 68.868 -0.235 0.000 1.005 50 T HN 0.165 nan 8.240 nan 0.000 0.532 51 E N 1.488 121.500 120.200 -0.315 0.000 2.320 51 E HA -0.191 4.159 4.350 0.000 0.000 0.234 51 E C -0.267 176.171 176.600 -0.270 0.000 1.183 51 E CA 0.582 56.803 56.400 -0.298 0.000 0.713 51 E CB -1.259 28.432 29.700 -0.014 0.000 1.226 51 E HN 0.878 nan 8.360 nan 0.000 0.382 52 K N -0.508 119.616 120.400 -0.460 0.000 2.512 52 K HA 0.510 4.830 4.320 0.000 0.000 0.263 52 K C -0.532 175.960 176.600 -0.181 0.000 0.966 52 K CA -1.036 55.133 56.287 -0.197 0.000 0.851 52 K CB 1.356 33.771 32.500 -0.142 0.000 1.395 52 K HN -0.197 nan 8.250 nan 0.000 0.440 53 N N 0.814 119.551 118.700 0.061 0.000 2.525 53 N HA 0.279 5.019 4.740 0.000 0.000 0.271 53 N C -0.398 175.161 175.510 0.082 0.000 1.194 53 N CA -0.307 52.812 53.050 0.116 0.000 0.964 53 N CB 1.331 39.908 38.487 0.150 0.000 1.126 53 N HN 0.545 nan 8.380 nan 0.000 0.452 54 V N -2.231 117.740 119.914 0.096 0.000 3.130 54 V HA 0.924 5.044 4.120 0.000 0.000 0.310 54 V C -0.583 175.554 176.094 0.072 0.000 1.158 54 V CA -1.326 61.046 62.300 0.119 0.000 1.029 54 V CB 1.478 33.386 31.823 0.143 0.000 1.057 54 V HN 0.644 nan 8.190 nan 0.000 0.436 55 A N 2.730 125.587 122.820 0.061 0.000 2.292 55 A HA 0.885 5.205 4.320 0.000 0.000 0.319 55 A C -0.484 177.108 177.584 0.013 0.000 1.206 55 A CA -0.635 51.420 52.037 0.029 0.000 0.835 55 A CB 0.363 19.373 19.000 0.015 0.000 1.164 55 A HN 0.883 nan 8.150 nan 0.000 0.505 56 I N 2.278 122.869 120.570 0.035 0.000 2.382 56 I HA 0.309 4.480 4.170 0.000 0.000 0.286 56 I C 0.034 176.233 176.117 0.136 0.000 1.002 56 I CA -0.440 60.879 61.300 0.031 0.000 1.135 56 I CB 1.788 39.765 38.000 -0.037 0.000 1.288 56 I HN 0.675 nan 8.210 nan 0.000 0.448 57 K N 6.765 127.217 120.400 0.086 0.000 2.213 57 K HA 0.322 4.642 4.320 0.000 0.000 0.270 57 K C -0.486 176.143 176.600 0.048 0.000 1.002 57 K CA -0.683 55.657 56.287 0.089 0.000 0.868 57 K CB 1.235 33.750 32.500 0.025 0.000 1.093 57 K HN 0.450 nan 8.250 nan 0.000 0.454 58 K N 4.498 124.932 120.400 0.056 0.000 2.253 58 K HA 0.180 4.501 4.320 0.000 0.000 0.277 58 K C -0.793 175.739 176.600 -0.113 0.000 1.053 58 K CA -0.735 55.435 56.287 -0.195 0.000 0.892 58 K CB 0.965 33.354 32.500 -0.184 0.000 1.102 58 K HN 0.448 nan 8.250 nan 0.000 0.469 59 V N 2.390 122.197 119.914 -0.179 0.000 2.370 59 V HA 0.488 4.608 4.120 0.000 0.000 0.283 59 V C -0.762 175.250 176.094 -0.137 0.000 1.023 59 V CA -0.806 61.433 62.300 -0.103 0.000 0.857 59 V CB 0.821 32.599 31.823 -0.074 0.000 0.985 59 V HN 0.899 nan 8.190 nan 0.000 0.443 60 N N 3.411 122.071 118.700 -0.067 0.000 2.619 60 N HA 0.564 5.304 4.740 0.000 0.000 0.294 60 N C -0.021 175.469 175.510 -0.034 0.000 1.279 60 N CA -1.148 51.871 53.050 -0.052 0.000 0.867 60 N CB 0.405 38.885 38.487 -0.011 0.000 1.329 60 N HN 0.627 nan 8.380 nan 0.000 0.557 61 R N -1.186 119.308 120.500 -0.010 0.000 3.405 61 R HA -0.203 4.137 4.340 0.000 0.000 0.258 61 R C 0.490 176.751 176.300 -0.065 0.000 1.030 61 R CA 0.653 56.751 56.100 -0.002 0.000 0.691 61 R CB -1.844 28.473 30.300 0.028 0.000 1.093 61 R HN 0.651 nan 8.270 nan 0.000 0.448 62 M N -1.084 118.421 119.600 -0.159 0.000 2.108 62 M HA -0.176 4.304 4.480 0.000 0.000 0.261 62 M C 1.113 177.089 176.300 -0.540 0.000 1.066 62 M CA 2.035 57.068 55.300 -0.445 0.000 1.107 62 M CB -0.054 32.084 32.600 -0.770 0.000 1.356 62 M HN 0.210 nan 8.290 nan 0.000 0.406 63 F N -1.000 118.864 119.950 -0.143 0.000 2.695 63 F HA 0.126 4.653 4.527 0.000 0.000 0.303 63 F C 1.975 177.725 175.800 -0.084 0.000 1.091 63 F CA -0.029 57.891 58.000 -0.134 0.000 1.300 63 F CB -0.241 38.647 39.000 -0.186 0.000 1.071 63 F HN 0.119 nan 8.300 nan 0.000 0.578 64 E N 0.286 120.519 120.200 0.054 0.000 2.077 64 E HA -0.198 4.152 4.350 0.000 0.000 0.193 64 E C 0.310 176.924 176.600 0.022 0.000 0.989 64 E CA 0.987 57.409 56.400 0.037 0.000 0.800 64 E CB 0.187 29.903 29.700 0.027 0.000 0.746 64 E HN 0.066 nan 8.360 nan 0.000 0.452 65 D N -0.700 119.702 120.400 0.002 0.000 2.471 65 D HA 0.099 4.739 4.640 0.000 0.000 0.245 65 D C 0.579 176.861 176.300 -0.029 0.000 1.116 65 D CA -0.217 53.783 54.000 -0.000 0.000 0.853 65 D CB 1.262 42.075 40.800 0.023 0.000 1.123 65 D HN 0.053 nan 8.370 nan 0.000 0.540 66 L N 3.571 124.787 121.223 -0.012 0.000 2.291 66 L HA -0.055 4.285 4.340 0.000 0.000 0.214 66 L C 2.023 178.860 176.870 -0.054 0.000 1.120 66 L CA 0.191 55.016 54.840 -0.024 0.000 0.799 66 L CB -0.055 42.011 42.059 0.010 0.000 0.925 66 L HN 0.521 nan 8.230 nan 0.000 0.446 67 I N 0.100 120.649 120.570 -0.034 0.000 2.202 67 I HA -0.256 3.914 4.170 0.000 0.000 0.242 67 I C 2.097 178.174 176.117 -0.067 0.000 1.091 67 I CA 1.506 62.788 61.300 -0.030 0.000 1.368 67 I CB -0.942 37.065 38.000 0.011 0.000 1.058 67 I HN 0.255 nan 8.210 nan 0.000 0.410 68 D N 0.047 120.403 120.400 -0.072 0.000 2.144 68 D HA -0.166 4.474 4.640 0.000 0.000 0.199 68 D C 2.339 178.414 176.300 -0.375 0.000 0.984 68 D CA 0.902 54.777 54.000 -0.208 0.000 0.834 68 D CB -0.477 40.267 40.800 -0.094 0.000 0.955 68 D HN 0.315 nan 8.370 nan 0.000 0.465 69 C N 1.004 120.144 119.300 -0.266 0.000 2.413 69 C HA -0.149 4.311 4.460 0.000 0.000 0.276 69 C C 2.546 177.429 174.990 -0.178 0.000 1.236 69 C CA 1.194 60.044 59.018 -0.281 0.000 1.735 69 C CB -0.778 26.791 27.740 -0.285 0.000 2.031 69 C HN 0.255 nan 8.230 nan 0.000 0.474 70 K N -0.137 120.151 120.400 -0.186 0.000 2.148 70 K HA -0.096 4.224 4.320 0.000 0.000 0.204 70 K C 2.342 178.816 176.600 -0.210 0.000 1.050 70 K CA 1.300 57.441 56.287 -0.243 0.000 0.942 70 K CB -0.213 32.146 32.500 -0.236 0.000 0.724 70 K HN 0.516 nan 8.250 nan 0.000 0.446 71 R N 0.235 120.624 120.500 -0.184 0.000 2.092 71 R HA -0.036 4.304 4.340 0.000 0.000 0.231 71 R C 2.286 178.486 176.300 -0.167 0.000 1.119 71 R CA 1.547 57.567 56.100 -0.134 0.000 0.970 71 R CB -0.307 29.938 30.300 -0.091 0.000 0.864 71 R HN 0.228 nan 8.270 nan 0.000 0.440 72 I N 0.595 120.964 120.570 -0.335 0.000 2.226 72 I HA -0.289 3.881 4.170 0.000 0.000 0.245 72 I C 2.282 178.398 176.117 -0.001 0.000 1.100 72 I CA 0.905 62.096 61.300 -0.181 0.000 1.374 72 I CB -0.228 37.645 38.000 -0.212 0.000 1.057 72 I HN 0.137 nan 8.210 nan 0.000 0.413 73 L N 1.003 122.169 121.223 -0.094 0.000 2.046 73 L HA -0.207 4.133 4.340 0.000 0.000 0.208 73 L C 2.651 179.452 176.870 -0.115 0.000 1.077 73 L CA 1.780 56.394 54.840 -0.378 0.000 0.747 73 L CB -0.657 40.922 42.059 -0.800 0.000 0.896 73 L HN 0.100 nan 8.230 nan 0.000 0.432 74 R N -0.352 120.142 120.500 -0.009 0.000 2.081 74 R HA -0.240 4.100 4.340 0.000 0.000 0.235 74 R C 2.309 178.664 176.300 0.093 0.000 1.131 74 R CA 1.810 57.996 56.100 0.144 0.000 0.960 74 R CB -0.376 30.019 30.300 0.158 0.000 0.856 74 R HN 0.686 nan 8.270 nan 0.000 0.436 75 E N 1.026 121.280 120.200 0.090 0.000 2.058 75 E HA -0.226 4.124 4.350 0.000 0.000 0.194 75 E C 2.040 178.708 176.600 0.114 0.000 0.997 75 E CA 1.951 58.435 56.400 0.139 0.000 0.801 75 E CB -0.395 29.397 29.700 0.153 0.000 0.746 75 E HN 0.658 nan 8.360 nan 0.000 0.450 76 I N -0.225 120.393 120.570 0.081 0.000 2.500 76 I HA -0.084 4.086 4.170 0.000 0.000 0.252 76 I C 2.512 178.661 176.117 0.054 0.000 1.142 76 I CA 1.426 62.775 61.300 0.082 0.000 1.451 76 I CB -0.755 37.312 38.000 0.111 0.000 1.093 76 I HN 0.089 nan 8.210 nan 0.000 0.430 77 T N 0.109 114.673 114.554 0.016 0.000 2.821 77 T HA 0.017 4.367 4.350 0.000 0.000 0.267 77 T C 1.917 176.573 174.700 -0.072 0.000 1.046 77 T CA 1.319 63.406 62.100 -0.023 0.000 1.139 77 T CB -0.758 68.087 68.868 -0.038 0.000 0.871 77 T HN 0.418 nan 8.240 nan 0.000 0.454 78 I N 0.833 121.351 120.570 -0.087 0.000 2.163 78 I HA -0.061 4.109 4.170 0.000 0.000 0.240 78 I C 2.681 178.669 176.117 -0.216 0.000 1.081 78 I CA 1.145 62.329 61.300 -0.194 0.000 1.353 78 I CB -0.399 37.449 38.000 -0.252 0.000 1.054 78 I HN 0.186 nan 8.210 nan 0.000 0.407 79 L N 0.567 121.720 121.223 -0.117 0.000 2.079 79 L HA -0.258 4.082 4.340 0.000 0.000 0.210 79 L C 2.261 179.123 176.870 -0.014 0.000 1.081 79 L CA 1.454 56.261 54.840 -0.056 0.000 0.752 79 L CB -0.683 41.408 42.059 0.053 0.000 0.896 79 L HN 0.363 nan 8.230 nan 0.000 0.433 80 N N 0.465 119.181 118.700 0.027 0.000 2.364 80 N HA -0.158 4.582 4.740 0.000 0.000 0.183 80 N C 1.644 177.145 175.510 -0.015 0.000 1.022 80 N CA 1.167 54.251 53.050 0.057 0.000 0.883 80 N CB 0.095 38.636 38.487 0.090 0.000 0.965 80 N HN 0.253 nan 8.380 nan 0.000 0.438 81 R N -1.191 119.277 120.500 -0.053 0.000 2.365 81 R HA 0.305 4.645 4.340 0.000 0.000 0.223 81 R C -0.190 176.081 176.300 -0.048 0.000 0.899 81 R CA -0.160 55.901 56.100 -0.065 0.000 1.059 81 R CB 0.695 30.936 30.300 -0.098 0.000 1.086 81 R HN 0.088 nan 8.270 nan 0.000 0.522 82 L N 1.388 122.582 121.223 -0.047 0.000 2.292 82 L HA 0.344 4.684 4.340 0.000 0.000 0.284 82 L C -0.481 176.431 176.870 0.070 0.000 1.065 82 L CA -0.467 54.404 54.840 0.052 0.000 0.806 82 L CB 1.298 43.360 42.059 0.004 0.000 1.175 82 L HN -0.244 nan 8.230 nan 0.000 0.431 83 K N 2.210 122.693 120.400 0.139 0.000 2.604 83 K HA 0.545 4.865 4.320 0.000 0.000 0.247 83 K C -1.122 175.365 176.600 -0.188 0.000 0.956 83 K CA -0.194 56.091 56.287 -0.004 0.000 0.896 83 K CB 1.854 34.362 32.500 0.014 0.000 1.131 83 K HN 0.445 nan 8.250 nan 0.000 0.440 84 S N 1.493 116.981 115.700 -0.353 0.000 2.556 84 S HA 0.166 4.636 4.470 0.000 0.000 0.280 84 S C -0.429 173.876 174.600 -0.492 0.000 1.141 84 S CA -0.689 57.103 58.200 -0.680 0.000 0.883 84 S CB 0.795 63.143 63.200 -1.420 0.000 1.103 84 S HN 0.523 nan 8.310 nan 0.000 0.453 85 D N 1.956 122.005 120.400 -0.586 0.000 2.309 85 D HA -0.033 4.607 4.640 0.000 0.000 0.212 85 D C 0.746 176.844 176.300 -0.337 0.000 0.968 85 D CA 1.338 55.075 54.000 -0.438 0.000 0.882 85 D CB -0.087 40.440 40.800 -0.455 0.000 0.918 85 D HN 0.644 nan 8.370 nan 0.000 0.503 86 Y N -0.193 119.973 120.300 -0.224 0.000 2.511 86 Y HA 0.161 4.711 4.550 0.000 0.000 0.279 86 Y C 0.793 176.644 175.900 -0.080 0.000 1.157 86 Y CA -0.239 57.769 58.100 -0.154 0.000 1.300 86 Y CB 0.300 38.661 38.460 -0.165 0.000 1.052 86 Y HN -0.146 nan 8.280 nan 0.000 0.529 87 I N 1.059 121.631 120.570 0.004 0.000 2.498 87 I HA 0.176 4.346 4.170 0.000 0.000 0.290 87 I C -0.173 175.953 176.117 0.014 0.000 1.032 87 I CA -1.613 59.736 61.300 0.082 0.000 1.073 87 I CB 1.531 39.599 38.000 0.113 0.000 1.251 87 I HN -0.167 nan 8.210 nan 0.000 0.426 88 I N 5.836 126.434 120.570 0.046 0.000 2.821 88 I HA -0.074 4.096 4.170 0.000 0.000 0.294 88 I C 1.200 177.264 176.117 -0.088 0.000 1.210 88 I CA 0.404 61.688 61.300 -0.026 0.000 1.430 88 I CB -0.267 37.734 38.000 0.002 0.000 1.356 88 I HN 0.397 nan 8.210 nan 0.000 0.563 89 R N 5.334 125.696 120.500 -0.230 0.000 2.543 89 R HA 0.199 4.539 4.340 0.000 0.000 0.277 89 R C -0.375 175.680 176.300 -0.408 0.000 1.074 89 R CA -0.922 54.964 56.100 -0.356 0.000 1.076 89 R CB 0.703 30.643 30.300 -0.601 0.000 0.993 89 R HN 0.309 nan 8.270 nan 0.000 0.459 90 L N 3.823 124.932 121.223 -0.190 0.000 2.268 90 L HA 0.137 4.477 4.340 0.000 0.000 0.289 90 L C -0.164 176.717 176.870 0.017 0.000 1.064 90 L CA 0.133 54.928 54.840 -0.075 0.000 0.824 90 L CB 0.363 42.483 42.059 0.101 0.000 1.202 90 L HN 0.522 nan 8.230 nan 0.000 0.433 91 Y N 1.655 121.949 120.300 -0.010 0.000 2.448 91 Y HA 0.291 4.841 4.550 0.000 0.000 0.289 91 Y C 0.561 176.347 175.900 -0.191 0.000 1.114 91 Y CA -0.247 57.859 58.100 0.011 0.000 1.235 91 Y CB 0.291 38.762 38.460 0.018 0.000 1.045 91 Y HN 0.609 nan 8.280 nan 0.000 0.554 92 D N -1.301 118.859 120.400 -0.400 0.000 2.706 92 D HA 0.333 4.973 4.640 0.000 0.000 0.225 92 D C -1.778 174.102 176.300 -0.700 0.000 1.241 92 D CA -0.356 53.227 54.000 -0.696 0.000 0.784 92 D CB 1.222 41.978 40.800 -0.073 0.000 1.521 92 D HN -0.129 nan 8.370 nan 0.000 0.461 93 L N 3.350 124.172 121.223 -0.668 0.000 2.345 93 L HA 0.513 4.854 4.340 0.000 0.000 0.274 93 L C 0.111 177.022 176.870 0.069 0.000 0.999 93 L CA -0.776 53.955 54.840 -0.182 0.000 0.849 93 L CB 1.397 43.429 42.059 -0.045 0.000 1.220 93 L HN 0.369 nan 8.230 nan 0.000 0.422 94 I N 3.772 124.369 120.570 0.045 0.000 2.648 94 I HA 0.062 4.232 4.170 0.000 0.000 0.284 94 I C 0.540 176.617 176.117 -0.067 0.000 1.153 94 I CA -0.120 61.194 61.300 0.022 0.000 1.426 94 I CB 0.749 38.760 38.000 0.017 0.000 1.381 94 I HN 0.433 nan 8.210 nan 0.000 0.571 95 I N 8.135 128.575 120.570 -0.218 0.000 2.662 95 I HA 0.024 4.194 4.170 0.000 0.000 0.285 95 I C -1.848 174.189 176.117 -0.134 0.000 1.161 95 I CA -1.290 59.886 61.300 -0.207 0.000 1.415 95 I CB -0.242 37.597 38.000 -0.268 0.000 1.385 95 I HN 0.302 nan 8.210 nan 0.000 0.552 96 P HA 0.028 nan 4.420 nan 0.000 0.268 96 P C 0.067 177.351 177.300 -0.026 0.000 1.205 96 P CA -0.145 62.885 63.100 -0.116 0.000 0.771 96 P CB 0.593 32.084 31.700 -0.347 0.000 0.858 97 D N -0.045 120.375 120.400 0.032 0.000 2.144 97 D HA -0.118 4.522 4.640 0.000 0.000 0.199 97 D C 0.305 176.640 176.300 0.058 0.000 0.984 97 D CA 1.657 55.675 54.000 0.031 0.000 0.834 97 D CB -0.052 40.767 40.800 0.031 0.000 0.955 97 D HN 0.373 nan 8.370 nan 0.000 0.465 98 D N -0.032 120.438 120.400 0.116 0.000 2.454 98 D HA 0.126 4.766 4.640 0.000 0.000 0.247 98 D C 1.285 177.754 176.300 0.280 0.000 1.129 98 D CA -0.276 53.817 54.000 0.156 0.000 0.877 98 D CB 0.976 41.863 40.800 0.144 0.000 1.082 98 D HN -0.037 nan 8.370 nan 0.000 0.537 99 L N 2.790 124.154 121.223 0.235 0.000 2.191 99 L HA -0.103 4.237 4.340 0.000 0.000 0.212 99 L C 2.200 179.418 176.870 0.580 0.000 1.103 99 L CA 0.784 55.833 54.840 0.349 0.000 0.769 99 L CB -0.041 42.156 42.059 0.230 0.000 0.908 99 L HN 0.416 nan 8.230 nan 0.000 0.438 100 L N -0.642 120.795 121.223 0.357 0.000 2.162 100 L HA -0.080 4.261 4.340 0.000 0.000 0.205 100 L C 1.702 178.684 176.870 0.187 0.000 1.086 100 L CA 1.179 56.198 54.840 0.299 0.000 0.778 100 L CB -0.061 42.043 42.059 0.074 0.000 0.928 100 L HN 0.184 nan 8.230 nan 0.000 0.446 101 K N -0.009 120.455 120.400 0.107 0.000 2.501 101 K HA 0.170 4.490 4.320 0.000 0.000 0.204 101 K C -0.163 176.395 176.600 -0.071 0.000 1.067 101 K CA -0.399 55.852 56.287 -0.061 0.000 1.060 101 K CB 0.418 32.909 32.500 -0.015 0.000 0.873 101 K HN 0.033 nan 8.250 nan 0.000 0.540 102 F N 0.813 120.778 119.950 0.024 0.000 2.635 102 F HA -0.023 4.504 4.527 0.000 0.000 0.379 102 F C 0.640 176.504 175.800 0.108 0.000 1.094 102 F CA -0.090 57.941 58.000 0.052 0.000 1.300 102 F CB 0.378 39.411 39.000 0.055 0.000 1.035 102 F HN -0.100 nan 8.300 nan 0.000 0.581 103 D N 1.071 121.584 120.400 0.187 0.000 2.513 103 D HA 0.089 4.729 4.640 0.000 0.000 0.222 103 D C -0.547 175.812 176.300 0.097 0.000 1.210 103 D CA 0.040 54.138 54.000 0.163 0.000 0.825 103 D CB 0.274 41.132 40.800 0.097 0.000 1.037 103 D HN 0.711 nan 8.370 nan 0.000 0.506 104 E N -0.283 120.001 120.200 0.141 0.000 2.408 104 E HA 0.504 4.854 4.350 0.000 0.000 0.275 104 E C -1.443 175.141 176.600 -0.026 0.000 0.935 104 E CA -1.110 55.282 56.400 -0.013 0.000 0.775 104 E CB 2.055 31.711 29.700 -0.072 0.000 1.277 104 E HN 0.001 nan 8.360 nan 0.000 0.455 105 L N 1.009 122.114 121.223 -0.197 0.000 2.455 105 L HA 0.452 4.792 4.340 0.000 0.000 0.264 105 L C -1.965 174.744 176.870 -0.269 0.000 0.968 105 L CA -0.543 54.196 54.840 -0.168 0.000 0.827 105 L CB 1.815 43.782 42.059 -0.153 0.000 1.317 105 L HN 0.547 nan 8.230 nan 0.000 0.407 106 Y N 5.363 125.630 120.300 -0.056 0.000 2.353 106 Y HA 0.601 5.151 4.550 0.000 0.000 0.340 106 Y C -0.167 175.678 175.900 -0.091 0.000 0.972 106 Y CA -0.295 57.763 58.100 -0.069 0.000 1.157 106 Y CB 1.183 39.587 38.460 -0.093 0.000 1.157 106 Y HN 0.343 nan 8.280 nan 0.000 0.495 107 I N 4.562 125.151 120.570 0.030 0.000 2.362 107 I HA 0.347 4.517 4.170 0.000 0.000 0.289 107 I C -0.894 175.193 176.117 -0.049 0.000 0.994 107 I CA -0.898 60.389 61.300 -0.022 0.000 1.158 107 I CB 1.263 39.261 38.000 -0.004 0.000 1.315 107 I HN 0.227 nan 8.210 nan 0.000 0.451 108 V N 7.699 127.550 119.914 -0.105 0.000 2.370 108 V HA 0.470 4.590 4.120 0.000 0.000 0.279 108 V C 0.029 176.102 176.094 -0.034 0.000 1.029 108 V CA -0.424 61.818 62.300 -0.097 0.000 0.870 108 V CB 1.250 32.979 31.823 -0.157 0.000 0.984 108 V HN 0.487 nan 8.190 nan 0.000 0.451 109 L N 2.847 124.067 121.223 -0.006 0.000 2.341 109 L HA 0.557 4.897 4.340 0.000 0.000 0.267 109 L C 0.373 177.237 176.870 -0.009 0.000 1.009 109 L CA -0.726 54.077 54.840 -0.063 0.000 0.819 109 L CB 1.938 43.966 42.059 -0.052 0.000 1.323 109 L HN 0.617 nan 8.230 nan 0.000 0.425 110 E N 1.564 121.608 120.200 -0.260 0.000 2.608 110 E HA -0.054 4.296 4.350 0.000 0.000 0.259 110 E C -0.746 175.872 176.600 0.031 0.000 0.951 110 E CA -0.204 56.156 56.400 -0.066 0.000 0.945 110 E CB 0.797 30.354 29.700 -0.239 0.000 0.916 110 E HN 0.355 nan 8.360 nan 0.000 0.477 111 I N 3.961 124.592 120.570 0.102 0.000 2.474 111 I HA 0.317 4.487 4.170 0.000 0.000 0.287 111 I C -0.403 175.736 176.117 0.038 0.000 1.048 111 I CA 0.170 61.505 61.300 0.059 0.000 1.383 111 I CB 1.021 39.064 38.000 0.073 0.000 1.412 111 I HN 0.566 nan 8.210 nan 0.000 0.531 112 A N 5.144 127.972 122.820 0.014 0.000 2.350 112 A HA 0.463 4.783 4.320 0.000 0.000 0.318 112 A C 0.549 178.134 177.584 0.001 0.000 1.132 112 A CA -0.552 51.487 52.037 0.003 0.000 0.811 112 A CB 0.576 19.565 19.000 -0.018 0.000 1.313 112 A HN 0.751 nan 8.150 nan 0.000 0.454 113 D N -0.054 120.343 120.400 -0.004 0.000 2.144 113 D HA 0.048 4.688 4.640 0.000 0.000 0.200 113 D C 0.802 177.089 176.300 -0.022 0.000 0.978 113 D CA 2.035 56.032 54.000 -0.006 0.000 0.833 113 D CB 0.350 41.143 40.800 -0.011 0.000 0.961 113 D HN 0.379 nan 8.370 nan 0.000 0.470 114 S N -1.118 114.555 115.700 -0.045 0.000 2.800 114 S HA 0.401 4.871 4.470 0.000 0.000 0.293 114 S C -2.134 172.409 174.600 -0.095 0.000 1.209 114 S CA -0.611 57.547 58.200 -0.071 0.000 0.884 114 S CB 1.383 64.529 63.200 -0.091 0.000 1.244 114 S HN 0.142 nan 8.310 nan 0.000 0.540 115 D N -0.415 119.904 120.400 -0.136 0.000 2.596 115 D HA 0.396 5.036 4.640 0.000 0.000 0.262 115 D C 0.802 176.937 176.300 -0.275 0.000 1.210 115 D CA -0.813 53.084 54.000 -0.172 0.000 0.873 115 D CB -0.009 40.703 40.800 -0.147 0.000 1.408 115 D HN 0.370 nan 8.370 nan 0.000 0.441 116 L N -0.182 120.835 121.223 -0.343 0.000 2.083 116 L HA -0.095 4.246 4.340 0.000 0.000 0.209 116 L C 2.432 178.777 176.870 -0.876 0.000 1.083 116 L CA 1.158 55.600 54.840 -0.663 0.000 0.752 116 L CB -0.408 41.339 42.059 -0.520 0.000 0.899 116 L HN 0.569 nan 8.230 nan 0.000 0.433 117 K N 0.825 120.986 120.400 -0.398 0.000 2.026 117 K HA -0.209 4.111 4.320 0.000 0.000 0.208 117 K C 2.136 178.642 176.600 -0.158 0.000 1.048 117 K CA 1.477 57.658 56.287 -0.177 0.000 0.929 117 K CB 0.086 32.545 32.500 -0.069 0.000 0.713 117 K HN 0.185 nan 8.250 nan 0.000 0.439 118 K N 0.534 120.827 120.400 -0.178 0.000 2.026 118 K HA -0.167 4.153 4.320 0.000 0.000 0.208 118 K C 2.133 178.638 176.600 -0.158 0.000 1.048 118 K CA 1.347 57.557 56.287 -0.129 0.000 0.929 118 K CB -0.306 32.127 32.500 -0.112 0.000 0.713 118 K HN 0.087 nan 8.250 nan 0.000 0.439 119 L N 0.866 121.925 121.223 -0.274 0.000 2.021 119 L HA -0.214 4.126 4.340 0.000 0.000 0.215 119 L C 1.891 178.688 176.870 -0.122 0.000 1.074 119 L CA 1.835 56.520 54.840 -0.260 0.000 0.760 119 L CB -0.536 41.293 42.059 -0.384 0.000 0.889 119 L HN 0.054 nan 8.230 nan 0.000 0.433 120 F N -0.212 119.716 119.950 -0.037 0.000 2.333 120 F HA -0.101 4.426 4.527 0.000 0.000 0.300 120 F C 2.230 177.989 175.800 -0.067 0.000 1.083 120 F CA 0.779 58.756 58.000 -0.039 0.000 1.395 120 F CB -0.929 38.069 39.000 -0.004 0.000 1.056 120 F HN 0.121 nan 8.300 nan 0.000 0.529 121 K N 0.176 120.624 120.400 0.080 0.000 2.393 121 K HA 0.079 4.399 4.320 0.000 0.000 0.193 121 K C 0.877 177.453 176.600 -0.039 0.000 1.026 121 K CA 0.407 56.702 56.287 0.014 0.000 1.064 121 K CB -0.430 32.079 32.500 0.015 0.000 0.833 121 K HN 0.330 nan 8.250 nan 0.000 0.521 122 T N 0.401 114.919 114.554 -0.061 0.000 2.868 122 T HA 0.176 4.526 4.350 0.000 0.000 0.292 122 T C -1.846 172.760 174.700 -0.157 0.000 1.028 122 T CA -1.321 60.721 62.100 -0.098 0.000 1.059 122 T CB 1.263 70.069 68.868 -0.104 0.000 0.991 122 T HN -0.098 nan 8.240 nan 0.000 0.531 123 P HA 0.237 nan 4.420 nan 0.000 0.255 123 P C 0.259 177.321 177.300 -0.398 0.000 1.427 123 P CA -0.227 62.725 63.100 -0.247 0.000 0.863 123 P CB -0.567 31.048 31.700 -0.142 0.000 1.444 124 I N -3.769 116.572 120.570 -0.380 0.000 2.947 124 I HA 0.628 4.798 4.170 0.000 0.000 0.314 124 I C -0.745 175.036 176.117 -0.560 0.000 1.028 124 I CA -1.390 59.681 61.300 -0.382 0.000 1.077 124 I CB 1.144 39.056 38.000 -0.147 0.000 1.274 124 I HN -0.371 nan 8.210 nan 0.000 0.485 125 F N 2.085 122.054 119.950 0.031 0.000 2.561 125 F HA 0.668 5.195 4.527 0.000 0.000 0.321 125 F C -0.305 175.540 175.800 0.076 0.000 1.065 125 F CA -0.722 57.309 58.000 0.051 0.000 0.934 125 F CB 1.721 40.746 39.000 0.042 0.000 1.215 125 F HN 0.242 nan 8.300 nan 0.000 0.471 126 L N 1.157 122.561 121.223 0.301 0.000 2.334 126 L HA 0.566 4.906 4.340 0.000 0.000 0.272 126 L C 0.328 177.381 176.870 0.304 0.000 1.020 126 L CA -0.922 54.106 54.840 0.313 0.000 0.812 126 L CB 2.077 44.291 42.059 0.259 0.000 1.264 126 L HN 0.769 nan 8.230 nan 0.000 0.439 127 T N -2.933 111.831 114.554 0.351 0.000 2.788 127 T HA 0.075 4.425 4.350 0.000 0.000 0.287 127 T C 0.857 175.598 174.700 0.068 0.000 1.007 127 T CA -0.448 61.702 62.100 0.082 0.000 1.005 127 T CB 1.317 70.109 68.868 -0.128 0.000 1.012 127 T HN 0.754 nan 8.240 nan 0.000 0.530 128 E N -0.092 120.117 120.200 0.016 0.000 2.110 128 E HA -0.195 4.155 4.350 0.000 0.000 0.193 128 E C 1.992 178.587 176.600 -0.009 0.000 0.988 128 E CA 1.204 57.628 56.400 0.039 0.000 0.804 128 E CB -0.045 29.672 29.700 0.027 0.000 0.745 128 E HN 0.876 nan 8.360 nan 0.000 0.458 129 E N -0.441 119.702 120.200 -0.094 0.000 2.085 129 E HA -0.251 4.099 4.350 0.000 0.000 0.194 129 E C 1.774 178.336 176.600 -0.063 0.000 0.994 129 E CA 1.461 57.782 56.400 -0.133 0.000 0.801 129 E CB -0.090 29.491 29.700 -0.198 0.000 0.743 129 E HN 0.506 nan 8.360 nan 0.000 0.453 130 H N 0.011 119.096 119.070 0.026 0.000 2.319 130 H HA -0.137 4.420 4.556 0.000 0.000 0.299 130 H C 2.279 177.645 175.328 0.063 0.000 1.092 130 H CA 1.626 57.700 56.048 0.044 0.000 1.302 130 H CB -0.019 29.778 29.762 0.058 0.000 1.373 130 H HN 0.190 nan 8.280 nan 0.000 0.497 131 I N 0.872 121.574 120.570 0.221 0.000 2.163 131 I HA -0.287 3.883 4.170 0.000 0.000 0.243 131 I C 2.220 178.425 176.117 0.147 0.000 1.085 131 I CA 1.437 62.865 61.300 0.213 0.000 1.347 131 I CB -0.205 37.957 38.000 0.271 0.000 1.044 131 I HN 0.214 nan 8.210 nan 0.000 0.408 132 K N 0.092 120.536 120.400 0.073 0.000 2.063 132 K HA -0.168 4.152 4.320 0.000 0.000 0.208 132 K C 2.105 178.711 176.600 0.010 0.000 1.048 132 K CA 2.047 58.313 56.287 -0.035 0.000 0.928 132 K CB -0.368 32.009 32.500 -0.206 0.000 0.713 132 K HN 0.340 nan 8.250 nan 0.000 0.442 133 T N 1.546 116.127 114.554 0.045 0.000 2.737 133 T HA -0.079 4.271 4.350 0.000 0.000 0.265 133 T C 1.941 176.712 174.700 0.117 0.000 1.038 133 T CA 1.108 63.267 62.100 0.099 0.000 1.144 133 T CB -0.188 68.738 68.868 0.096 0.000 0.866 133 T HN 0.118 nan 8.240 nan 0.000 0.434 134 I N 0.637 121.261 120.570 0.090 0.000 2.163 134 I HA -0.156 4.014 4.170 0.000 0.000 0.243 134 I C 2.335 178.460 176.117 0.015 0.000 1.085 134 I CA 0.940 62.273 61.300 0.054 0.000 1.347 134 I CB -0.362 37.680 38.000 0.069 0.000 1.044 134 I HN 0.152 nan 8.210 nan 0.000 0.408 135 L N 0.098 121.322 121.223 0.001 0.000 2.017 135 L HA -0.277 4.063 4.340 0.000 0.000 0.208 135 L C 2.506 179.339 176.870 -0.062 0.000 1.073 135 L CA 1.891 56.674 54.840 -0.095 0.000 0.745 135 L CB -0.932 40.953 42.059 -0.289 0.000 0.894 135 L HN 0.251 nan 8.230 nan 0.000 0.432 136 Y N 0.678 120.900 120.300 -0.130 0.000 2.128 136 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 136 Y C 2.417 178.237 175.900 -0.133 0.000 1.154 136 Y CA 2.220 60.250 58.100 -0.117 0.000 1.149 136 Y CB -0.547 37.860 38.460 -0.088 0.000 0.976 136 Y HN 0.367 nan 8.280 nan 0.000 0.505 137 N N 0.355 118.927 118.700 -0.213 0.000 2.166 137 N HA -0.165 4.575 4.740 0.000 0.000 0.186 137 N C 1.888 177.208 175.510 -0.317 0.000 1.019 137 N CA 1.389 54.244 53.050 -0.325 0.000 0.856 137 N CB -0.768 37.655 38.487 -0.107 0.000 0.993 137 N HN 0.433 nan 8.380 nan 0.000 0.426 138 L N 1.292 122.397 121.223 -0.197 0.000 2.017 138 L HA -0.035 4.305 4.340 0.000 0.000 0.208 138 L C 1.987 178.727 176.870 -0.216 0.000 1.073 138 L CA 1.321 56.057 54.840 -0.172 0.000 0.745 138 L CB -0.759 41.232 42.059 -0.114 0.000 0.894 138 L HN 0.088 nan 8.230 nan 0.000 0.432 139 L N -1.273 119.815 121.223 -0.224 0.000 2.046 139 L HA -0.251 4.089 4.340 0.000 0.000 0.208 139 L C 2.544 179.237 176.870 -0.295 0.000 1.077 139 L CA 1.290 56.008 54.840 -0.205 0.000 0.747 139 L CB -0.595 41.381 42.059 -0.139 0.000 0.896 139 L HN 0.313 nan 8.230 nan 0.000 0.432 140 L N -0.577 120.341 121.223 -0.508 0.000 2.046 140 L HA -0.159 4.181 4.340 0.000 0.000 0.208 140 L C 2.694 179.195 176.870 -0.615 0.000 1.077 140 L CA 1.460 55.888 54.840 -0.687 0.000 0.747 140 L CB -1.211 40.149 42.059 -1.166 0.000 0.896 140 L HN 0.334 nan 8.230 nan 0.000 0.432 141 G N -0.499 107.980 108.800 -0.535 0.000 2.421 141 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 141 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 141 G C 1.422 176.304 174.900 -0.029 0.000 1.171 141 G CA 0.613 45.621 45.100 -0.153 0.000 0.775 141 G HN 0.397 nan 8.290 nan 0.000 0.543 142 E N 0.081 120.188 120.200 -0.154 0.000 2.118 142 E HA -0.138 4.212 4.350 0.000 0.000 0.195 142 E C 2.336 178.692 176.600 -0.406 0.000 0.992 142 E CA 0.641 56.865 56.400 -0.294 0.000 0.804 142 E CB -0.192 29.347 29.700 -0.268 0.000 0.741 142 E HN 0.479 nan 8.360 nan 0.000 0.458 143 N N 0.057 118.648 118.700 -0.181 0.000 2.120 143 N HA -0.165 4.575 4.740 0.000 0.000 0.188 143 N C 1.856 177.383 175.510 0.028 0.000 1.024 143 N CA 0.730 53.746 53.050 -0.057 0.000 0.852 143 N CB -0.080 38.397 38.487 -0.016 0.000 1.003 143 N HN 0.065 nan 8.380 nan 0.000 0.424 144 F N 2.016 121.941 119.950 -0.041 0.000 2.126 144 F HA -0.107 4.420 4.527 0.000 0.000 0.299 144 F C 2.097 177.915 175.800 0.029 0.000 1.096 144 F CA 1.135 59.162 58.000 0.046 0.000 1.255 144 F CB -0.276 38.821 39.000 0.162 0.000 0.997 144 F HN 0.000 nan 8.300 nan 0.000 0.479 145 I N -0.284 120.305 120.570 0.032 0.000 2.142 145 I HA -0.372 3.798 4.170 0.000 0.000 0.240 145 I C 2.373 178.478 176.117 -0.019 0.000 1.078 145 I CA 2.036 63.336 61.300 -0.001 0.000 1.343 145 I CB -0.817 37.278 38.000 0.158 0.000 1.046 145 I HN 0.216 nan 8.210 nan 0.000 0.405 146 H N 0.017 119.096 119.070 0.015 0.000 2.357 146 H HA -0.111 4.445 4.556 0.000 0.000 0.301 146 H C 1.945 177.238 175.328 -0.058 0.000 1.082 146 H CA 0.698 56.747 56.048 0.002 0.000 1.342 146 H CB 0.107 29.889 29.762 0.032 0.000 1.389 146 H HN 0.224 nan 8.280 nan 0.000 0.511 147 E N 0.605 120.816 120.200 0.017 0.000 2.338 147 E HA -0.060 4.290 4.350 0.000 0.000 0.197 147 E C 1.738 178.238 176.600 -0.167 0.000 1.007 147 E CA 0.454 56.816 56.400 -0.064 0.000 0.849 147 E CB 0.030 29.692 29.700 -0.064 0.000 0.774 147 E HN 0.302 nan 8.360 nan 0.000 0.506 148 S N -0.854 114.686 115.700 -0.267 0.000 2.593 148 S HA 0.179 4.649 4.470 0.000 0.000 0.217 148 S C 1.211 175.718 174.600 -0.155 0.000 0.966 148 S CA 0.571 58.589 58.200 -0.303 0.000 0.914 148 S CB 0.543 63.450 63.200 -0.488 0.000 0.776 148 S HN 0.442 nan 8.310 nan 0.000 0.523 149 G N 1.422 110.177 108.800 -0.076 0.000 2.132 149 G HA2 -0.219 3.741 3.960 0.000 0.000 0.228 149 G HA3 -0.219 3.741 3.960 0.000 0.000 0.228 149 G C -0.158 174.739 174.900 -0.004 0.000 1.000 149 G CA -0.191 44.887 45.100 -0.037 0.000 0.693 149 G HN 0.478 nan 8.290 nan 0.000 0.515 150 I N 0.363 120.960 120.570 0.046 0.000 2.545 150 I HA 0.542 4.712 4.170 0.000 0.000 0.292 150 I C 0.285 176.551 176.117 0.249 0.000 1.040 150 I CA -1.234 60.132 61.300 0.109 0.000 1.068 150 I CB 1.990 40.039 38.000 0.080 0.000 1.251 150 I HN -0.030 nan 8.210 nan 0.000 0.424 151 I N 4.822 125.530 120.570 0.230 0.000 2.336 151 I HA 0.179 4.349 4.170 0.000 0.000 0.292 151 I C 1.254 177.560 176.117 0.315 0.000 0.991 151 I CA -0.489 60.985 61.300 0.290 0.000 1.227 151 I CB 1.260 39.390 38.000 0.217 0.000 1.366 151 I HN 0.720 nan 8.210 nan 0.000 0.466 152 H N 7.046 126.274 119.070 0.262 0.000 2.326 152 H HA -0.096 4.460 4.556 0.000 0.000 0.301 152 H C 1.687 177.065 175.328 0.083 0.000 1.081 152 H CA 2.118 58.260 56.048 0.156 0.000 1.334 152 H CB 0.360 30.128 29.762 0.010 0.000 1.385 152 H HN 0.716 nan 8.280 nan 0.000 0.504 153 R N -0.121 120.548 120.500 0.281 0.000 3.884 153 R HA -0.208 4.132 4.340 0.000 0.000 0.464 153 R C -0.656 175.730 176.300 0.144 0.000 0.963 153 R CA 1.564 57.749 56.100 0.141 0.000 1.408 153 R CB -1.408 28.942 30.300 0.084 0.000 2.054 153 R HN 0.450 nan 8.270 nan 0.000 0.522 154 D N 0.002 120.599 120.400 0.328 0.000 2.940 154 D HA 0.257 4.897 4.640 0.000 0.000 0.366 154 D C -0.533 175.834 176.300 0.113 0.000 1.446 154 D CA -0.274 53.843 54.000 0.195 0.000 0.780 154 D CB 0.332 41.196 40.800 0.106 0.000 1.206 154 D HN 0.216 nan 8.370 nan 0.000 0.454 155 L N 1.740 122.923 121.223 -0.065 0.000 2.455 155 L HA 0.279 4.619 4.340 0.000 0.000 0.272 155 L C 0.582 177.307 176.870 -0.240 0.000 1.174 155 L CA 0.566 55.194 54.840 -0.353 0.000 0.869 155 L CB 0.414 42.279 42.059 -0.324 0.000 1.130 155 L HN 0.139 nan 8.230 nan 0.000 0.474 156 K N 1.946 122.132 120.400 -0.357 0.000 2.615 156 K HA 0.406 4.726 4.320 0.000 0.000 0.291 156 K C -2.799 173.547 176.600 -0.423 0.000 1.017 156 K CA -1.565 54.362 56.287 -0.599 0.000 0.882 156 K CB 1.157 33.288 32.500 -0.615 0.000 1.522 156 K HN -0.081 nan 8.250 nan 0.000 0.412 157 P HA -0.192 nan 4.420 nan 0.000 0.216 157 P C 1.111 178.289 177.300 -0.204 0.000 1.150 157 P CA 2.127 65.115 63.100 -0.187 0.000 0.837 157 P CB -0.002 31.715 31.700 0.028 0.000 0.786 158 A N 0.191 122.895 122.820 -0.193 0.000 2.070 158 A HA -0.170 4.150 4.320 0.000 0.000 0.220 158 A C 1.506 178.990 177.584 -0.166 0.000 1.159 158 A CA 1.823 53.761 52.037 -0.165 0.000 0.656 158 A CB -1.269 17.639 19.000 -0.154 0.000 0.800 158 A HN 0.365 nan 8.150 nan 0.000 0.453 159 N N -2.254 116.334 118.700 -0.186 0.000 2.200 159 N HA 0.149 4.889 4.740 0.000 0.000 0.224 159 N C -0.546 174.859 175.510 -0.176 0.000 1.179 159 N CA -0.122 52.829 53.050 -0.166 0.000 0.877 159 N CB -0.606 37.793 38.487 -0.147 0.000 1.072 159 N HN 0.131 nan 8.380 nan 0.000 0.519 160 C N 1.708 120.900 119.300 -0.180 0.000 2.146 160 C HA 0.460 4.920 4.460 0.000 0.000 0.338 160 C C -0.082 174.828 174.990 -0.133 0.000 1.074 160 C CA -1.045 57.880 59.018 -0.154 0.000 1.527 160 C CB -1.712 25.935 27.740 -0.155 0.000 1.915 160 C HN 0.333 nan 8.230 nan 0.000 0.453 161 L N 3.169 124.333 121.223 -0.098 0.000 2.453 161 L HA 0.606 4.946 4.340 0.000 0.000 0.261 161 L C -0.043 176.784 176.870 -0.073 0.000 1.179 161 L CA 0.161 54.951 54.840 -0.084 0.000 0.813 161 L CB 0.615 42.639 42.059 -0.058 0.000 1.110 161 L HN 0.488 nan 8.230 nan 0.000 0.466 162 L N 2.379 123.559 121.223 -0.072 0.000 2.464 162 L HA 0.556 4.896 4.340 0.000 0.000 0.266 162 L C -0.893 175.949 176.870 -0.047 0.000 0.965 162 L CA -0.222 54.579 54.840 -0.065 0.000 0.833 162 L CB 1.693 43.692 42.059 -0.100 0.000 1.296 162 L HN 0.526 nan 8.230 nan 0.000 0.405 163 N N 2.494 121.177 118.700 -0.028 0.000 2.459 163 N HA 0.348 5.088 4.740 0.000 0.000 0.288 163 N C 0.252 175.749 175.510 -0.022 0.000 1.186 163 N CA -0.589 52.451 53.050 -0.017 0.000 0.917 163 N CB 1.483 39.970 38.487 0.000 0.000 1.219 163 N HN 0.670 nan 8.380 nan 0.000 0.525 164 Q N 0.012 119.801 119.800 -0.018 0.000 2.197 164 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 164 Q C 0.188 176.182 176.000 -0.010 0.000 0.984 164 Q CA 1.504 57.292 55.803 -0.025 0.000 0.869 164 Q CB -0.093 28.637 28.738 -0.012 0.000 0.906 164 Q HN 0.591 nan 8.270 nan 0.000 0.426 165 D N -1.388 119.020 120.400 0.013 0.000 2.324 165 D HA -0.028 4.613 4.640 0.000 0.000 0.235 165 D C 0.321 176.651 176.300 0.051 0.000 1.095 165 D CA 0.016 54.039 54.000 0.038 0.000 0.871 165 D CB -0.270 40.554 40.800 0.039 0.000 0.906 165 D HN 0.245 nan 8.370 nan 0.000 0.522 166 C N 0.130 119.448 119.300 0.029 0.000 4.593 166 C HA -0.181 4.279 4.460 0.000 0.000 0.263 166 C C 0.841 175.854 174.990 0.038 0.000 1.378 166 C CA 0.305 59.345 59.018 0.037 0.000 1.666 166 C CB -3.006 24.788 27.740 0.091 0.000 1.603 166 C HN 0.655 nan 8.230 nan 0.000 0.704 167 S N -0.159 115.562 115.700 0.035 0.000 2.562 167 S HA 0.545 5.015 4.470 0.000 0.000 0.281 167 S C -0.398 174.212 174.600 0.016 0.000 1.333 167 S CA -0.361 57.862 58.200 0.039 0.000 1.052 167 S CB 1.448 64.675 63.200 0.046 0.000 0.884 167 S HN 0.598 nan 8.310 nan 0.000 0.506 168 V N 3.136 123.060 119.914 0.017 0.000 2.495 168 V HA 0.496 4.616 4.120 0.000 0.000 0.298 168 V C -0.229 175.875 176.094 0.016 0.000 1.031 168 V CA -0.739 61.555 62.300 -0.010 0.000 0.871 168 V CB 1.694 33.491 31.823 -0.043 0.000 0.988 168 V HN 0.917 nan 8.190 nan 0.000 0.432 169 K N 3.859 124.258 120.400 -0.001 0.000 2.463 169 K HA 0.644 4.964 4.320 0.000 0.000 0.255 169 K C -1.196 175.409 176.600 0.008 0.000 0.942 169 K CA -0.682 55.618 56.287 0.021 0.000 0.814 169 K CB 2.525 35.030 32.500 0.008 0.000 1.122 169 K HN 0.401 nan 8.250 nan 0.000 0.425 170 V N 2.476 122.420 119.914 0.050 0.000 2.686 170 V HA 0.318 4.438 4.120 0.000 0.000 0.295 170 V C 0.566 176.716 176.094 0.094 0.000 1.057 170 V CA -0.478 61.833 62.300 0.017 0.000 1.012 170 V CB 0.837 32.674 31.823 0.022 0.000 1.006 170 V HN 1.109 nan 8.190 nan 0.000 0.477 171 C N 0.748 120.033 119.300 -0.024 0.000 3.292 171 C HA 0.740 5.200 4.460 0.000 0.000 0.369 171 C C -1.023 173.882 174.990 -0.143 0.000 1.664 171 C CA -0.777 58.264 59.018 0.040 0.000 1.204 171 C CB 1.450 29.227 27.740 0.060 0.000 1.978 171 C HN 0.774 nan 8.230 nan 0.000 0.435 172 D N -0.187 120.200 120.400 -0.020 0.000 3.026 172 D HA -0.130 4.510 4.640 0.000 0.000 0.248 172 D C -0.516 175.632 176.300 -0.253 0.000 1.100 172 D CA 0.811 54.777 54.000 -0.056 0.000 0.855 172 D CB -1.564 39.194 40.800 -0.069 0.000 1.011 172 D HN 0.625 nan 8.370 nan 0.000 0.423 173 F N -0.318 119.568 119.950 -0.107 0.000 2.663 173 F HA 0.291 4.818 4.527 0.000 0.000 0.299 173 F C 2.323 178.047 175.800 -0.126 0.000 1.143 173 F CA 0.164 58.017 58.000 -0.246 0.000 1.387 173 F CB 0.444 39.359 39.000 -0.142 0.000 1.019 173 F HN 0.321 nan 8.300 nan 0.000 0.523 174 G N 0.177 109.021 108.800 0.074 0.000 2.462 174 G HA2 -0.184 3.777 3.960 0.000 0.000 0.220 174 G HA3 -0.184 3.777 3.960 0.000 0.000 0.220 174 G C 1.385 176.333 174.900 0.080 0.000 1.121 174 G CA 0.639 45.808 45.100 0.115 0.000 0.758 174 G HN 0.423 nan 8.290 nan 0.000 0.559 175 L N 0.463 121.700 121.223 0.024 0.000 2.728 175 L HA 0.414 4.754 4.340 0.000 0.000 0.238 175 L C 1.440 178.337 176.870 0.045 0.000 1.143 175 L CA -0.557 54.306 54.840 0.039 0.000 0.937 175 L CB 0.230 42.306 42.059 0.029 0.000 1.225 175 L HN 0.169 nan 8.230 nan 0.000 0.507 176 A N 0.759 123.599 122.820 0.034 0.000 2.445 176 A HA 0.436 4.756 4.320 0.000 0.000 0.242 176 A C 0.224 177.878 177.584 0.117 0.000 1.075 176 A CA -0.036 52.052 52.037 0.085 0.000 0.777 176 A CB 0.254 19.353 19.000 0.165 0.000 1.013 176 A HN 0.219 nan 8.150 nan 0.000 0.493 177 R N 0.558 121.143 120.500 0.143 0.000 2.589 177 R HA 0.585 4.925 4.340 0.000 0.000 0.293 177 R C -0.253 176.100 176.300 0.088 0.000 0.963 177 R CA -0.618 55.558 56.100 0.126 0.000 0.905 177 R CB 1.599 32.004 30.300 0.175 0.000 1.144 177 R HN 0.878 nan 8.270 nan 0.000 0.459 178 T N 3.106 117.687 114.554 0.045 0.000 2.814 178 T HA 0.333 4.683 4.350 0.000 0.000 0.297 178 T C 0.811 175.518 174.700 0.012 0.000 0.956 178 T CA -0.155 61.952 62.100 0.012 0.000 1.123 178 T CB -0.021 68.834 68.868 -0.022 0.000 0.902 178 T HN 0.387 nan 8.240 nan 0.000 0.528 179 I N 5.108 125.682 120.570 0.007 0.000 2.494 179 I HA 0.088 4.258 4.170 0.000 0.000 0.289 179 I C 0.836 176.942 176.117 -0.018 0.000 1.106 179 I CA -0.217 61.078 61.300 -0.009 0.000 1.369 179 I CB -0.006 37.989 38.000 -0.009 0.000 1.410 179 I HN 0.510 nan 8.210 nan 0.000 0.523 211 H N -0.071 119.003 119.070 0.007 0.000 2.894 211 H HA 0.526 5.082 4.556 0.000 0.000 0.367 211 H C -1.292 174.019 175.328 -0.028 0.000 1.144 211 H CA -0.680 55.361 56.048 -0.012 0.000 1.180 211 H CB 1.295 31.044 29.762 -0.021 0.000 1.758 211 H HN 0.481 nan 8.280 nan 0.000 0.541 212 V N 3.158 123.118 119.914 0.077 0.000 2.470 212 V HA 0.070 4.190 4.120 0.000 0.000 0.276 212 V C 0.471 176.532 176.094 -0.056 0.000 1.040 212 V CA -0.393 61.904 62.300 -0.006 0.000 1.008 212 V CB 0.829 32.621 31.823 -0.051 0.000 0.990 212 V HN 0.393 nan 8.190 nan 0.000 0.477 213 V N 4.425 124.298 119.914 -0.067 0.000 2.427 213 V HA 0.256 4.376 4.120 0.000 0.000 0.286 213 V C 0.573 176.546 176.094 -0.202 0.000 1.034 213 V CA -0.463 61.773 62.300 -0.106 0.000 0.893 213 V CB 1.800 33.593 31.823 -0.050 0.000 0.982 213 V HN 0.926 nan 8.190 nan 0.000 0.452 214 T N 6.190 120.576 114.554 -0.281 0.000 2.738 214 T HA 0.207 4.557 4.350 0.000 0.000 0.293 214 T C 1.057 175.600 174.700 -0.262 0.000 0.913 214 T CA -0.098 61.720 62.100 -0.469 0.000 1.103 214 T CB 0.071 68.668 68.868 -0.451 0.000 0.880 214 T HN 0.591 nan 8.240 nan 0.000 0.526 215 R N 1.904 122.247 120.500 -0.262 0.000 2.362 215 R HA 0.099 4.440 4.340 0.000 0.000 0.227 215 R C 0.930 177.303 176.300 0.121 0.000 0.905 215 R CA -0.212 55.872 56.100 -0.025 0.000 1.067 215 R CB 0.336 30.645 30.300 0.014 0.000 1.078 215 R HN 0.614 nan 8.270 nan 0.000 0.516 216 W N -0.326 120.943 121.300 -0.052 0.000 2.611 216 W HA -0.016 4.644 4.660 0.000 0.000 0.251 216 W C 0.515 176.788 176.519 -0.410 0.000 1.265 216 W CA 0.299 57.488 57.345 -0.260 0.000 1.295 216 W CB -0.368 28.817 29.460 -0.458 0.000 1.129 216 W HN 0.140 nan 8.180 nan 0.000 0.630 217 Y N -0.690 119.818 120.300 0.346 0.000 2.557 217 Y HA 0.296 4.846 4.550 0.000 0.000 0.247 217 Y C 0.932 177.017 175.900 0.307 0.000 1.164 217 Y CA -0.713 57.580 58.100 0.322 0.000 1.218 217 Y CB -0.187 38.401 38.460 0.213 0.000 1.210 217 Y HN -0.371 nan 8.280 nan 0.000 0.529 218 R N 1.431 122.081 120.500 0.251 0.000 2.340 218 R HA 0.552 4.892 4.340 0.000 0.000 0.300 218 R C 0.287 176.425 176.300 -0.269 0.000 1.069 218 R CA -0.409 55.712 56.100 0.035 0.000 0.984 218 R CB 0.853 31.124 30.300 -0.049 0.000 1.003 218 R HN 0.178 nan 8.270 nan 0.000 0.459 219 A N 5.478 128.014 122.820 -0.474 0.000 2.531 219 A HA 0.115 4.435 4.320 0.000 0.000 0.236 219 A C -1.311 175.720 177.584 -0.920 0.000 1.062 219 A CA -1.130 50.230 52.037 -1.129 0.000 0.760 219 A CB 0.000 18.652 19.000 -0.581 0.000 0.995 219 A HN 0.561 nan 8.150 nan 0.000 0.501 220 P HA -0.231 nan 4.420 nan 0.000 0.217 220 P C 1.100 178.111 177.300 -0.481 0.000 1.148 220 P CA 1.687 64.359 63.100 -0.713 0.000 0.828 220 P CB 0.019 31.297 31.700 -0.703 0.000 0.783 221 E N -0.286 119.610 120.200 -0.508 0.000 2.338 221 E HA -0.129 4.221 4.350 0.000 0.000 0.197 221 E C 1.886 178.362 176.600 -0.208 0.000 1.007 221 E CA 0.709 56.930 56.400 -0.298 0.000 0.849 221 E CB -1.029 28.525 29.700 -0.244 0.000 0.774 221 E HN 0.219 nan 8.360 nan 0.000 0.506 222 L N 0.730 121.775 121.223 -0.296 0.000 2.127 222 L HA -0.029 4.311 4.340 0.000 0.000 0.203 222 L C 2.393 179.158 176.870 -0.175 0.000 1.080 222 L CA 0.734 55.414 54.840 -0.267 0.000 0.768 222 L CB -0.237 41.616 42.059 -0.344 0.000 0.924 222 L HN 0.029 nan 8.230 nan 0.000 0.444 223 I N -0.414 120.037 120.570 -0.198 0.000 2.264 223 I HA -0.276 3.894 4.170 0.000 0.000 0.248 223 I C 2.079 178.154 176.117 -0.069 0.000 1.111 223 I CA 1.507 62.728 61.300 -0.131 0.000 1.382 223 I CB -1.059 36.838 38.000 -0.172 0.000 1.060 223 I HN 0.218 nan 8.210 nan 0.000 0.418 224 L N -0.010 121.174 121.223 -0.067 0.000 2.627 224 L HA 0.020 4.360 4.340 0.000 0.000 0.233 224 L C 0.739 177.600 176.870 -0.015 0.000 1.144 224 L CA -0.157 54.681 54.840 -0.004 0.000 0.892 224 L CB -0.164 41.923 42.059 0.047 0.000 1.039 224 L HN 0.112 nan 8.230 nan 0.000 0.442 225 L N -0.990 120.217 121.223 -0.026 0.000 4.001 225 L HA -0.270 4.070 4.340 0.000 0.000 0.413 225 L C 0.400 177.293 176.870 0.039 0.000 1.185 225 L CA 0.710 55.552 54.840 0.003 0.000 0.963 225 L CB -1.784 40.270 42.059 -0.008 0.000 1.976 225 L HN 0.346 nan 8.230 nan 0.000 0.939 226 Q N 0.204 120.034 119.800 0.050 0.000 2.392 226 Q HA 0.396 4.736 4.340 0.000 0.000 0.262 226 Q C 1.559 177.651 176.000 0.154 0.000 1.003 226 Q CA 0.915 56.764 55.803 0.077 0.000 0.888 226 Q CB 0.515 29.287 28.738 0.057 0.000 1.260 226 Q HN 0.513 nan 8.270 nan 0.000 0.435 227 E N 2.141 122.383 120.200 0.070 0.000 2.364 227 E HA -0.091 4.259 4.350 0.000 0.000 0.196 227 E C 0.830 177.331 176.600 -0.166 0.000 0.990 227 E CA 0.775 57.175 56.400 -0.001 0.000 0.886 227 E CB -0.235 29.453 29.700 -0.020 0.000 0.866 227 E HN 0.696 nan 8.360 nan 0.000 0.493 228 N N 0.519 119.163 118.700 -0.093 0.000 2.362 228 N HA 0.036 4.776 4.740 0.000 0.000 0.204 228 N C 0.424 175.852 175.510 -0.136 0.000 1.166 228 N CA -0.185 52.784 53.050 -0.136 0.000 0.831 228 N CB -1.035 37.416 38.487 -0.061 0.000 1.008 228 N HN 0.589 nan 8.380 nan 0.000 0.472 229 Y N 0.721 120.999 120.300 -0.037 0.000 2.394 229 Y HA 0.429 4.979 4.550 0.000 0.000 0.351 229 Y C 0.854 176.730 175.900 -0.039 0.000 1.272 229 Y CA -0.847 57.224 58.100 -0.049 0.000 1.508 229 Y CB -0.184 38.240 38.460 -0.059 0.000 1.369 229 Y HN 0.061 nan 8.280 nan 0.000 0.639 230 T N -2.417 112.266 114.554 0.216 0.000 2.742 230 T HA 0.306 4.656 4.350 0.000 0.000 0.282 230 T C 0.517 175.280 174.700 0.106 0.000 1.025 230 T CA -0.645 61.512 62.100 0.094 0.000 1.020 230 T CB 1.473 70.351 68.868 0.015 0.000 1.317 230 T HN 0.845 nan 8.240 nan 0.000 0.538 231 K N 0.395 120.771 120.400 -0.040 0.000 2.360 231 K HA -0.119 4.201 4.320 0.000 0.000 0.201 231 K C 1.998 178.529 176.600 -0.116 0.000 1.046 231 K CA 1.821 57.983 56.287 -0.209 0.000 0.940 231 K CB -0.610 31.500 32.500 -0.650 0.000 0.748 231 K HN 0.557 nan 8.250 nan 0.000 0.465 232 S N 1.960 117.647 115.700 -0.022 0.000 2.469 232 S HA -0.136 4.334 4.470 0.000 0.000 0.238 232 S C 2.063 176.719 174.600 0.094 0.000 0.998 232 S CA 0.831 59.058 58.200 0.045 0.000 0.957 232 S CB -0.911 62.318 63.200 0.048 0.000 0.764 232 S HN 0.602 nan 8.310 nan 0.000 0.514 233 I N -0.403 120.208 120.570 0.069 0.000 2.361 233 I HA -0.107 4.063 4.170 0.000 0.000 0.251 233 I C 1.525 177.733 176.117 0.152 0.000 1.133 233 I CA 1.721 63.055 61.300 0.056 0.000 1.413 233 I CB -0.566 37.383 38.000 -0.085 0.000 1.073 233 I HN -0.001 nan 8.210 nan 0.000 0.424 234 D N 1.536 122.037 120.400 0.168 0.000 2.178 234 D HA -0.073 4.568 4.640 0.000 0.000 0.202 234 D C 2.121 178.539 176.300 0.196 0.000 0.974 234 D CA 1.235 55.361 54.000 0.210 0.000 0.841 234 D CB -0.079 40.926 40.800 0.342 0.000 0.953 234 D HN 0.398 nan 8.370 nan 0.000 0.478 235 I N 0.460 121.150 120.570 0.200 0.000 2.252 235 I HA -0.180 3.990 4.170 0.000 0.000 0.245 235 I C 2.250 178.477 176.117 0.183 0.000 1.102 235 I CA 0.621 62.022 61.300 0.169 0.000 1.385 235 I CB -0.440 37.652 38.000 0.153 0.000 1.064 235 I HN 0.210 nan 8.210 nan 0.000 0.414 236 W N 1.434 122.769 121.300 0.059 0.000 2.317 236 W HA -0.271 4.389 4.660 0.000 0.000 0.318 236 W C 2.449 179.032 176.519 0.107 0.000 1.227 236 W CA 2.035 59.415 57.345 0.057 0.000 1.269 236 W CB -0.601 28.854 29.460 -0.009 0.000 1.155 236 W HN 0.112 nan 8.180 nan 0.000 0.484 237 S N 0.550 116.455 115.700 0.343 0.000 2.383 237 S HA -0.207 4.263 4.470 0.000 0.000 0.229 237 S C 1.647 176.338 174.600 0.152 0.000 1.030 237 S CA 2.268 60.636 58.200 0.281 0.000 1.002 237 S CB -0.811 62.529 63.200 0.233 0.000 0.829 237 S HN 0.306 nan 8.310 nan 0.000 0.467 238 T N 1.540 116.152 114.554 0.097 0.000 2.746 238 T HA -0.036 4.314 4.350 0.000 0.000 0.267 238 T C 2.109 176.863 174.700 0.089 0.000 1.039 238 T CA 1.268 63.407 62.100 0.065 0.000 1.142 238 T CB -0.838 68.052 68.868 0.037 0.000 0.866 238 T HN 0.553 nan 8.240 nan 0.000 0.444 239 G N 0.547 109.364 108.800 0.028 0.000 2.440 239 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 239 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 239 G C 1.888 176.780 174.900 -0.014 0.000 1.154 239 G CA 1.104 46.202 45.100 -0.004 0.000 0.767 239 G HN 0.548 nan 8.290 nan 0.000 0.552 240 C N 0.308 119.600 119.300 -0.014 0.000 2.413 240 C HA 0.006 4.466 4.460 0.000 0.000 0.276 240 C C 2.836 177.963 174.990 0.229 0.000 1.236 240 C CA 0.605 59.714 59.018 0.152 0.000 1.735 240 C CB -1.013 26.946 27.740 0.366 0.000 2.031 240 C HN 0.475 nan 8.230 nan 0.000 0.474 241 I N -0.180 120.542 120.570 0.253 0.000 2.252 241 I HA -0.162 4.008 4.170 0.000 0.000 0.245 241 I C 2.439 178.697 176.117 0.235 0.000 1.102 241 I CA 1.264 62.710 61.300 0.244 0.000 1.385 241 I CB -0.543 37.553 38.000 0.160 0.000 1.064 241 I HN 0.220 nan 8.210 nan 0.000 0.414 242 F N 2.290 122.242 119.950 0.004 0.000 2.095 242 F HA -0.272 4.255 4.527 0.000 0.000 0.298 242 F C 2.476 178.192 175.800 -0.140 0.000 1.104 242 F CA 1.289 59.258 58.000 -0.052 0.000 1.232 242 F CB -0.884 38.061 39.000 -0.091 0.000 0.987 242 F HN 0.047 nan 8.300 nan 0.000 0.475 243 A N -0.024 122.677 122.820 -0.199 0.000 1.908 243 A HA -0.238 4.082 4.320 0.000 0.000 0.218 243 A C 2.202 179.630 177.584 -0.260 0.000 1.181 243 A CA 1.968 53.782 52.037 -0.372 0.000 0.627 243 A CB -0.910 17.944 19.000 -0.244 0.000 0.818 243 A HN 0.560 nan 8.150 nan 0.000 0.445 244 E N -0.455 119.604 120.200 -0.235 0.000 2.107 244 E HA -0.070 4.280 4.350 0.000 0.000 0.191 244 E C 1.948 178.174 176.600 -0.623 0.000 0.982 244 E CA 0.731 56.802 56.400 -0.549 0.000 0.809 244 E CB -0.231 28.960 29.700 -0.848 0.000 0.756 244 E HN 0.624 nan 8.360 nan 0.000 0.459 245 L N 0.706 121.829 121.223 -0.166 0.000 2.042 245 L HA -0.240 4.100 4.340 0.000 0.000 0.210 245 L C 2.388 179.323 176.870 0.108 0.000 1.076 245 L CA 1.065 56.008 54.840 0.172 0.000 0.749 245 L CB -0.378 41.896 42.059 0.358 0.000 0.893 245 L HN 0.199 nan 8.230 nan 0.000 0.432 246 L N -0.464 120.748 121.223 -0.018 0.000 2.127 246 L HA -0.220 4.120 4.340 0.000 0.000 0.211 246 L C 2.123 179.104 176.870 0.185 0.000 1.089 246 L CA 0.794 55.630 54.840 -0.006 0.000 0.757 246 L CB -0.694 41.096 42.059 -0.449 0.000 0.899 246 L HN 0.356 nan 8.230 nan 0.000 0.434 247 N N -0.333 118.409 118.700 0.071 0.000 2.443 247 N HA -0.134 4.606 4.740 0.000 0.000 0.184 247 N C 1.602 177.194 175.510 0.136 0.000 1.037 247 N CA 1.011 54.116 53.050 0.091 0.000 0.896 247 N CB -0.085 38.354 38.487 -0.080 0.000 0.959 247 N HN 0.288 nan 8.380 nan 0.000 0.442 248 M N 0.129 119.820 119.600 0.151 0.000 2.619 248 M HA 0.084 4.565 4.480 0.000 0.000 0.251 248 M C 0.217 176.681 176.300 0.273 0.000 1.106 248 M CA 0.182 55.613 55.300 0.218 0.000 1.086 248 M CB -0.622 32.122 32.600 0.240 0.000 1.465 248 M HN 0.008 nan 8.290 nan 0.000 0.506 249 L N 0.635 121.979 121.223 0.202 0.000 2.361 249 L HA 0.023 4.363 4.340 0.000 0.000 0.278 249 L C 1.760 178.667 176.870 0.062 0.000 1.113 249 L CA -0.074 54.815 54.840 0.083 0.000 0.849 249 L CB 0.610 42.579 42.059 -0.150 0.000 1.155 249 L HN 0.280 nan 8.230 nan 0.000 0.452 250 Q N 1.679 121.440 119.800 -0.065 0.000 2.135 250 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 250 Q C 2.005 177.872 176.000 -0.222 0.000 0.981 250 Q CA 2.091 57.653 55.803 -0.402 0.000 0.856 250 Q CB 0.169 28.345 28.738 -0.936 0.000 0.902 250 Q HN 0.904 nan 8.270 nan 0.000 0.425 251 S N -1.642 113.946 115.700 -0.187 0.000 2.474 251 S HA -0.159 4.311 4.470 0.000 0.000 0.235 251 S C 1.208 175.787 174.600 -0.035 0.000 0.997 251 S CA 1.183 59.301 58.200 -0.136 0.000 0.949 251 S CB -0.354 62.750 63.200 -0.161 0.000 0.766 251 S HN 0.562 nan 8.310 nan 0.000 0.517 252 H N -0.025 119.046 119.070 0.003 0.000 2.388 252 H HA 0.478 5.034 4.556 0.000 0.000 0.304 252 H C 0.013 175.344 175.328 0.005 0.000 1.049 252 H CA 0.500 56.559 56.048 0.018 0.000 1.371 252 H CB 0.390 30.194 29.762 0.071 0.000 1.436 252 H HN 0.307 nan 8.280 nan 0.000 0.544 253 I N 2.117 122.783 120.570 0.160 0.000 2.529 253 I HA 0.004 4.174 4.170 0.000 0.000 0.284 253 I C -0.226 175.977 176.117 0.143 0.000 1.088 253 I CA -0.538 60.832 61.300 0.118 0.000 1.062 253 I CB 1.793 39.855 38.000 0.103 0.000 1.218 253 I HN 0.272 nan 8.210 nan 0.000 0.442 254 N N 2.842 121.592 118.700 0.083 0.000 2.424 254 N HA -0.013 4.727 4.740 0.000 0.000 0.178 254 N C 0.069 175.726 175.510 0.246 0.000 1.060 254 N CA 0.317 53.405 53.050 0.064 0.000 0.901 254 N CB 0.236 38.704 38.487 -0.031 0.000 0.979 254 N HN 0.425 nan 8.380 nan 0.000 0.451 255 D N 0.296 120.803 120.400 0.178 0.000 2.440 255 D HA 0.338 4.978 4.640 0.000 0.000 0.239 255 D C -1.983 174.357 176.300 0.066 0.000 1.084 255 D CA -2.318 51.759 54.000 0.128 0.000 0.843 255 D CB 2.018 42.857 40.800 0.065 0.000 1.097 255 D HN -0.160 nan 8.370 nan 0.000 0.531 256 P HA -0.138 nan 4.420 nan 0.000 0.218 256 P C 1.190 178.418 177.300 -0.119 0.000 1.146 256 P CA 1.419 64.475 63.100 -0.072 0.000 0.813 256 P CB 0.088 31.702 31.700 -0.142 0.000 0.778 257 T N -5.198 109.298 114.554 -0.096 0.000 3.113 257 T HA -0.004 4.346 4.350 0.000 0.000 0.263 257 T C 1.304 175.842 174.700 -0.270 0.000 1.143 257 T CA 0.682 62.704 62.100 -0.131 0.000 1.090 257 T CB -0.755 68.093 68.868 -0.032 0.000 0.922 257 T HN 0.011 nan 8.240 nan 0.000 0.521 258 N N 1.329 119.878 118.700 -0.253 0.000 2.268 258 N HA 0.153 4.893 4.740 0.000 0.000 0.204 258 N C -0.091 175.052 175.510 -0.612 0.000 1.124 258 N CA -0.008 52.852 53.050 -0.317 0.000 0.838 258 N CB 0.252 38.722 38.487 -0.029 0.000 0.994 258 N HN 0.541 nan 8.380 nan 0.000 0.489 259 R N 0.261 120.338 120.500 -0.704 0.000 2.265 259 R HA 0.378 4.718 4.340 0.000 0.000 0.314 259 R C -0.751 175.053 176.300 -0.826 0.000 1.053 259 R CA -0.048 55.727 56.100 -0.542 0.000 0.931 259 R CB 0.492 30.626 30.300 -0.277 0.000 1.024 259 R HN -0.118 nan 8.270 nan 0.000 0.457 260 F N 2.140 122.033 119.950 -0.096 0.000 2.613 260 F HA 0.435 4.962 4.527 0.000 0.000 0.314 260 F C -1.990 173.711 175.800 -0.164 0.000 1.075 260 F CA -2.953 54.975 58.000 -0.120 0.000 0.945 260 F CB 1.230 40.139 39.000 -0.152 0.000 1.310 260 F HN 0.323 nan 8.300 nan 0.000 0.467 261 P HA 0.061 nan 4.420 nan 0.000 0.270 261 P C 0.561 177.735 177.300 -0.210 0.000 1.223 261 P CA -0.199 62.859 63.100 -0.069 0.000 0.785 261 P CB 0.722 32.367 31.700 -0.091 0.000 0.923 262 L N 1.078 122.129 121.223 -0.286 0.000 2.131 262 L HA 0.159 4.499 4.340 0.000 0.000 0.206 262 L C 0.555 176.994 176.870 -0.719 0.000 1.087 262 L CA 1.677 56.189 54.840 -0.546 0.000 0.767 262 L CB -0.476 41.143 42.059 -0.733 0.000 0.917 262 L HN 0.228 nan 8.230 nan 0.000 0.441 263 F N 1.147 120.958 119.950 -0.232 0.000 2.530 263 F HA 0.401 4.929 4.527 0.000 0.000 0.318 263 F C -2.073 173.454 175.800 -0.455 0.000 1.356 263 F CA -2.162 55.703 58.000 -0.224 0.000 1.135 263 F CB 0.110 39.077 39.000 -0.055 0.000 1.315 263 F HN 0.012 nan 8.300 nan 0.000 0.549 264 P HA 0.176 nan 4.420 nan 0.000 0.231 264 P C 0.850 177.800 177.300 -0.585 0.000 1.811 264 P CA 0.295 62.620 63.100 -1.291 0.000 1.051 264 P CB 0.773 31.727 31.700 -1.243 0.000 1.951 265 G N 2.204 110.877 108.800 -0.212 0.000 2.471 265 G HA2 -0.061 3.899 3.960 0.000 0.000 0.211 265 G HA3 -0.061 3.899 3.960 0.000 0.000 0.211 265 G C 0.502 175.492 174.900 0.149 0.000 1.194 265 G CA 0.142 45.249 45.100 0.011 0.000 0.816 265 G HN 0.516 nan 8.290 nan 0.000 0.545 266 S N 0.476 116.365 115.700 0.315 0.000 2.549 266 S HA 0.352 4.822 4.470 0.000 0.000 0.286 266 S C 0.393 175.213 174.600 0.368 0.000 1.314 266 S CA -0.006 58.371 58.200 0.295 0.000 1.062 266 S CB 1.270 64.604 63.200 0.222 0.000 0.865 266 S HN 0.329 nan 8.310 nan 0.000 0.498 267 S N 1.760 117.588 115.700 0.212 0.000 2.562 267 S HA 0.064 4.534 4.470 0.000 0.000 0.281 267 S C 1.295 175.946 174.600 0.085 0.000 1.333 267 S CA -0.749 57.563 58.200 0.186 0.000 1.052 267 S CB -0.302 63.001 63.200 0.172 0.000 0.884 267 S HN 0.836 nan 8.310 nan 0.000 0.506 268 C N 4.337 123.613 119.300 -0.041 0.000 2.432 268 C HA 0.168 4.628 4.460 0.000 0.000 0.282 268 C C 0.616 175.227 174.990 -0.633 0.000 1.388 268 C CA -0.044 58.706 59.018 -0.446 0.000 1.777 268 C CB -1.639 25.608 27.740 -0.821 0.000 1.882 268 C HN 0.729 nan 8.230 nan 0.000 0.520 282 E N 0.490 120.705 120.200 0.025 0.000 2.140 282 E HA -0.024 4.326 4.350 0.000 0.000 0.191 282 E C 2.096 178.733 176.600 0.063 0.000 0.973 282 E CA 1.084 57.501 56.400 0.028 0.000 0.829 282 E CB 0.212 29.922 29.700 0.016 0.000 0.781 282 E HN 0.397 nan 8.360 nan 0.000 0.466 283 K N 0.362 120.799 120.400 0.062 0.000 2.062 283 K HA -0.006 4.314 4.320 0.000 0.000 0.205 283 K C 2.046 178.700 176.600 0.089 0.000 1.051 283 K CA 1.644 57.978 56.287 0.077 0.000 0.941 283 K CB -0.267 32.272 32.500 0.064 0.000 0.719 283 K HN -0.075 nan 8.250 nan 0.000 0.440 284 S N 1.155 116.901 115.700 0.077 0.000 2.353 284 S HA -0.122 4.348 4.470 0.000 0.000 0.222 284 S C 1.617 176.268 174.600 0.085 0.000 1.035 284 S CA 1.539 59.788 58.200 0.081 0.000 1.025 284 S CB -0.549 62.687 63.200 0.061 0.000 0.902 284 S HN 0.400 nan 8.310 nan 0.000 0.440 285 N N 0.981 119.726 118.700 0.075 0.000 2.166 285 N HA -0.057 4.683 4.740 0.000 0.000 0.186 285 N C 1.748 177.339 175.510 0.136 0.000 1.019 285 N CA 0.653 53.747 53.050 0.073 0.000 0.856 285 N CB -0.354 38.163 38.487 0.051 0.000 0.993 285 N HN 0.319 nan 8.380 nan 0.000 0.426 286 R N 1.128 121.750 120.500 0.203 0.000 2.073 286 R HA -0.093 4.247 4.340 0.000 0.000 0.234 286 R C 0.799 177.238 176.300 0.231 0.000 1.134 286 R CA 1.374 57.664 56.100 0.317 0.000 0.952 286 R CB -0.111 30.352 30.300 0.272 0.000 0.850 286 R HN 0.174 nan 8.270 nan 0.000 0.433 287 D N 0.207 120.696 120.400 0.148 0.000 2.144 287 D HA -0.178 4.462 4.640 0.000 0.000 0.199 287 D C 1.906 178.247 176.300 0.068 0.000 0.984 287 D CA 1.085 55.151 54.000 0.110 0.000 0.834 287 D CB -0.124 40.735 40.800 0.099 0.000 0.955 287 D HN 0.211 nan 8.370 nan 0.000 0.465 288 Q N 0.483 120.317 119.800 0.056 0.000 2.079 288 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 288 Q C 2.027 177.951 176.000 -0.128 0.000 0.974 288 Q CA 0.750 56.562 55.803 0.015 0.000 0.840 288 Q CB -0.495 28.267 28.738 0.040 0.000 0.898 288 Q HN 0.181 nan 8.270 nan 0.000 0.430 289 L N 0.631 121.728 121.223 -0.209 0.000 2.083 289 L HA -0.105 4.235 4.340 0.000 0.000 0.209 289 L C 1.884 178.261 176.870 -0.821 0.000 1.083 289 L CA 2.022 56.506 54.840 -0.593 0.000 0.752 289 L CB -0.931 40.785 42.059 -0.571 0.000 0.899 289 L HN 0.339 nan 8.230 nan 0.000 0.433 290 N N -0.350 118.168 118.700 -0.304 0.000 2.069 290 N HA -0.261 4.479 4.740 0.000 0.000 0.191 290 N C 1.939 177.422 175.510 -0.045 0.000 1.031 290 N CA 1.936 54.955 53.050 -0.051 0.000 0.852 290 N CB -0.322 38.290 38.487 0.209 0.000 1.018 290 N HN 0.488 nan 8.380 nan 0.000 0.423 291 I N -0.186 120.370 120.570 -0.022 0.000 2.394 291 I HA -0.129 4.041 4.170 0.000 0.000 0.251 291 I C 1.639 177.864 176.117 0.181 0.000 1.136 291 I CA 0.707 62.047 61.300 0.065 0.000 1.425 291 I CB 0.005 38.042 38.000 0.062 0.000 1.079 291 I HN 0.239 nan 8.210 nan 0.000 0.425 292 I N 0.058 120.653 120.570 0.041 0.000 2.142 292 I HA -0.310 3.860 4.170 0.000 0.000 0.240 292 I C 2.064 178.316 176.117 0.225 0.000 1.078 292 I CA 1.322 62.662 61.300 0.067 0.000 1.343 292 I CB -0.466 37.346 38.000 -0.313 0.000 1.046 292 I HN 0.124 nan 8.210 nan 0.000 0.405 293 F N 1.161 121.116 119.950 0.008 0.000 2.216 293 F HA -0.166 4.361 4.527 0.000 0.000 0.300 293 F C 2.319 178.117 175.800 -0.003 0.000 1.085 293 F CA 0.840 58.811 58.000 -0.048 0.000 1.326 293 F CB -1.517 37.382 39.000 -0.169 0.000 1.027 293 F HN 0.158 nan 8.300 nan 0.000 0.497 294 N N 0.219 119.040 118.700 0.202 0.000 2.289 294 N HA -0.141 4.599 4.740 0.000 0.000 0.184 294 N C 1.890 177.458 175.510 0.096 0.000 1.016 294 N CA 0.993 54.112 53.050 0.114 0.000 0.872 294 N CB -0.117 38.413 38.487 0.072 0.000 0.973 294 N HN 0.174 nan 8.380 nan 0.000 0.433 295 I N 0.396 121.071 120.570 0.175 0.000 2.556 295 I HA 0.030 4.200 4.170 0.000 0.000 0.251 295 I C 1.849 178.066 176.117 0.167 0.000 1.105 295 I CA 0.694 62.079 61.300 0.143 0.000 1.436 295 I CB -0.621 37.476 38.000 0.162 0.000 1.139 295 I HN 0.052 nan 8.210 nan 0.000 0.438 296 I N -1.202 119.529 120.570 0.268 0.000 3.928 296 I HA 0.545 4.716 4.170 0.000 0.000 0.335 296 I C 0.806 176.998 176.117 0.126 0.000 1.325 296 I CA -0.090 61.343 61.300 0.221 0.000 1.107 296 I CB -0.139 38.062 38.000 0.335 0.000 1.014 296 I HN 0.188 nan 8.210 nan 0.000 0.400 297 G N 2.055 110.905 108.800 0.083 0.000 2.814 297 G HA2 -0.200 3.760 3.960 0.000 0.000 0.677 297 G HA3 -0.200 3.760 3.960 0.000 0.000 0.677 297 G C -0.072 174.713 174.900 -0.190 0.000 1.429 297 G CA -0.329 44.730 45.100 -0.068 0.000 0.868 297 G HN 0.625 nan 8.290 nan 0.000 0.553 298 T N 0.209 114.496 114.554 -0.446 0.000 2.900 298 T HA 0.537 4.887 4.350 0.000 0.000 0.307 298 T C -2.054 172.229 174.700 -0.695 0.000 1.065 298 T CA -0.516 61.080 62.100 -0.841 0.000 1.105 298 T CB 1.157 69.629 68.868 -0.659 0.000 0.979 298 T HN 0.558 nan 8.240 nan 0.000 0.544 299 P HA 0.212 nan 4.420 nan 0.000 0.271 299 P C 0.538 177.613 177.300 -0.374 0.000 1.216 299 P CA -0.394 62.267 63.100 -0.731 0.000 0.776 299 P CB 0.247 31.238 31.700 -1.181 0.000 0.881 300 T N -0.921 113.507 114.554 -0.210 0.000 2.788 300 T HA 0.106 4.457 4.350 0.000 0.000 0.287 300 T C 1.205 175.859 174.700 -0.078 0.000 1.007 300 T CA -0.404 61.639 62.100 -0.094 0.000 1.005 300 T CB 0.502 69.350 68.868 -0.033 0.000 1.012 300 T HN 0.272 nan 8.240 nan 0.000 0.530 301 E N 0.507 120.683 120.200 -0.041 0.000 2.118 301 E HA -0.156 4.194 4.350 0.000 0.000 0.195 301 E C 1.719 178.320 176.600 0.001 0.000 0.992 301 E CA 1.597 57.983 56.400 -0.022 0.000 0.804 301 E CB -0.497 29.195 29.700 -0.014 0.000 0.741 301 E HN 0.886 nan 8.360 nan 0.000 0.458 302 D N 0.769 121.175 120.400 0.010 0.000 2.117 302 D HA -0.152 4.488 4.640 0.000 0.000 0.197 302 D C 1.374 177.709 176.300 0.059 0.000 0.987 302 D CA 1.230 55.249 54.000 0.032 0.000 0.829 302 D CB 0.078 40.898 40.800 0.034 0.000 0.961 302 D HN 0.019 nan 8.370 nan 0.000 0.460 303 D N -0.291 120.146 120.400 0.063 0.000 2.149 303 D HA -0.127 4.513 4.640 0.000 0.000 0.198 303 D C 2.158 178.571 176.300 0.188 0.000 0.990 303 D CA 0.645 54.737 54.000 0.152 0.000 0.839 303 D CB -0.185 40.687 40.800 0.119 0.000 0.948 303 D HN 0.358 nan 8.370 nan 0.000 0.460 304 L N 0.475 121.753 121.223 0.093 0.000 2.217 304 L HA -0.085 4.255 4.340 0.000 0.000 0.211 304 L C 2.837 179.762 176.870 0.092 0.000 1.107 304 L CA 1.120 56.021 54.840 0.103 0.000 0.783 304 L CB -0.647 41.433 42.059 0.034 0.000 0.919 304 L HN 0.006 nan 8.230 nan 0.000 0.442 305 K N 0.857 121.299 120.400 0.070 0.000 2.113 305 K HA -0.262 4.058 4.320 0.000 0.000 0.208 305 K C 1.901 178.536 176.600 0.059 0.000 1.047 305 K CA 2.089 58.409 56.287 0.055 0.000 0.928 305 K CB -2.232 30.295 32.500 0.045 0.000 0.716 305 K HN 0.626 nan 8.250 nan 0.000 0.446 306 N N 0.523 119.266 118.700 0.072 0.000 2.381 306 N HA 0.152 4.892 4.740 0.000 0.000 0.182 306 N C 1.223 176.767 175.510 0.057 0.000 1.025 306 N CA 1.251 54.337 53.050 0.059 0.000 0.888 306 N CB -0.445 38.078 38.487 0.059 0.000 0.965 306 N HN 0.645 nan 8.380 nan 0.000 0.438 310 P HA -0.031 nan 4.420 nan 0.000 0.219 310 P C 1.665 179.007 177.300 0.069 0.000 1.150 310 P CA 1.875 65.007 63.100 0.054 0.000 0.814 310 P CB 0.444 32.168 31.700 0.040 0.000 0.787 311 E N -0.034 120.205 120.200 0.066 0.000 2.072 311 E HA -0.137 4.213 4.350 0.000 0.000 0.191 311 E C 2.084 178.758 176.600 0.124 0.000 0.985 311 E CA 1.659 58.106 56.400 0.078 0.000 0.801 311 E CB -1.702 28.029 29.700 0.052 0.000 0.750 311 E HN 0.037 nan 8.360 nan 0.000 0.452 312 V N 0.861 120.848 119.914 0.122 0.000 2.295 312 V HA -0.220 3.900 4.120 0.000 0.000 0.246 312 V C 2.683 178.917 176.094 0.233 0.000 1.049 312 V CA 1.852 64.262 62.300 0.183 0.000 1.024 312 V CB -0.476 31.433 31.823 0.143 0.000 0.648 312 V HN 0.583 nan 8.190 nan 0.000 0.447 313 I N -0.073 120.594 120.570 0.160 0.000 2.226 313 I HA -0.256 3.914 4.170 0.000 0.000 0.245 313 I C 2.758 178.952 176.117 0.128 0.000 1.100 313 I CA 1.672 63.051 61.300 0.131 0.000 1.374 313 I CB -0.507 37.545 38.000 0.087 0.000 1.057 313 I HN 0.179 nan 8.210 nan 0.000 0.413 314 K N 0.134 120.613 120.400 0.131 0.000 2.097 314 K HA -0.243 4.077 4.320 0.000 0.000 0.206 314 K C 2.128 178.832 176.600 0.172 0.000 1.049 314 K CA 1.507 57.867 56.287 0.121 0.000 0.933 314 K CB -0.750 31.812 32.500 0.105 0.000 0.717 314 K HN 0.539 nan 8.250 nan 0.000 0.442 315 Y N 0.635 121.001 120.300 0.110 0.000 2.163 315 Y HA 0.010 4.560 4.550 0.000 0.000 0.288 315 Y C 1.844 177.914 175.900 0.283 0.000 1.136 315 Y CA 1.824 60.018 58.100 0.158 0.000 1.147 315 Y CB -0.242 38.317 38.460 0.166 0.000 0.987 315 Y HN 0.119 nan 8.280 nan 0.000 0.509 316 I N 0.267 120.960 120.570 0.205 0.000 2.286 316 I HA -0.310 3.860 4.170 0.000 0.000 0.248 316 I C 2.150 178.357 176.117 0.150 0.000 1.115 316 I CA 1.245 62.659 61.300 0.190 0.000 1.392 316 I CB -0.410 37.663 38.000 0.121 0.000 1.065 316 I HN 0.105 nan 8.210 nan 0.000 0.418 317 K N 0.438 120.881 120.400 0.071 0.000 2.209 317 K HA -0.113 4.207 4.320 0.000 0.000 0.204 317 K C 2.005 178.615 176.600 0.017 0.000 1.048 317 K CA 1.069 57.373 56.287 0.028 0.000 0.940 317 K CB -0.434 32.078 32.500 0.021 0.000 0.729 317 K HN 0.223 nan 8.250 nan 0.000 0.451 318 L N 0.272 121.479 121.223 -0.027 0.000 2.187 318 L HA -0.096 4.244 4.340 0.000 0.000 0.213 318 L C 0.675 177.426 176.870 -0.200 0.000 1.100 318 L CA 1.122 55.875 54.840 -0.145 0.000 0.765 318 L CB -0.722 41.180 42.059 -0.261 0.000 0.904 318 L HN -0.026 nan 8.230 nan 0.000 0.437 319 F N 0.931 120.816 119.950 -0.108 0.000 2.494 319 F HA 0.199 4.726 4.527 0.000 0.000 0.369 319 F C -1.431 174.339 175.800 -0.049 0.000 1.098 319 F CA -2.280 55.694 58.000 -0.044 0.000 1.154 319 F CB -0.563 38.473 39.000 0.061 0.000 1.103 319 F HN -0.088 nan 8.300 nan 0.000 0.549 320 P HA -0.111 nan 4.420 nan 0.000 0.264 320 P C -0.046 177.302 177.300 0.079 0.000 1.183 320 P CA 0.148 63.293 63.100 0.074 0.000 0.763 320 P CB 0.263 31.995 31.700 0.053 0.000 0.807 321 H N 5.117 124.172 119.070 -0.025 0.000 3.038 321 H HA 0.059 4.615 4.556 0.000 0.000 0.338 321 H C 0.347 175.656 175.328 -0.033 0.000 1.041 321 H CA 0.680 56.692 56.048 -0.059 0.000 1.394 321 H CB 0.539 30.263 29.762 -0.064 0.000 1.357 321 H HN 0.501 nan 8.280 nan 0.000 0.600 322 R N 2.892 122.991 120.500 -0.669 0.000 2.692 322 R HA 0.362 4.702 4.340 0.000 0.000 0.269 322 R C -1.313 174.713 176.300 -0.456 0.000 1.030 322 R CA -1.252 54.622 56.100 -0.377 0.000 0.882 322 R CB 1.329 31.553 30.300 -0.126 0.000 1.250 322 R HN 0.313 nan 8.270 nan 0.000 0.465 323 K N 1.657 121.943 120.400 -0.190 0.000 2.118 323 K HA 0.403 4.724 4.320 0.000 0.000 0.264 323 K C -2.169 174.392 176.600 -0.064 0.000 1.000 323 K CA -1.973 54.251 56.287 -0.106 0.000 0.929 323 K CB 1.138 33.625 32.500 -0.022 0.000 1.021 323 K HN 0.507 nan 8.250 nan 0.000 0.463 324 P HA 0.124 nan 4.420 nan 0.000 0.271 324 P C 0.156 177.452 177.300 -0.006 0.000 1.218 324 P CA -0.361 62.740 63.100 0.003 0.000 0.780 324 P CB 0.256 31.970 31.700 0.022 0.000 0.901 325 I N -0.856 119.708 120.570 -0.009 0.000 3.004 325 I HA 0.258 4.428 4.170 0.000 0.000 0.287 325 I C 0.468 176.565 176.117 -0.035 0.000 1.144 325 I CA -0.393 60.886 61.300 -0.035 0.000 1.353 325 I CB 0.178 38.138 38.000 -0.065 0.000 1.417 325 I HN 0.169 nan 8.210 nan 0.000 0.602 326 N N 3.518 122.188 118.700 -0.050 0.000 2.437 326 N HA 0.222 4.962 4.740 0.000 0.000 0.243 326 N C 0.521 175.992 175.510 -0.065 0.000 1.041 326 N CA -0.186 52.838 53.050 -0.044 0.000 0.940 326 N CB 1.116 39.580 38.487 -0.039 0.000 1.133 326 N HN 0.756 nan 8.380 nan 0.000 0.506 327 L N 3.228 124.430 121.223 -0.035 0.000 2.141 327 L HA -0.103 4.237 4.340 0.000 0.000 0.209 327 L C 2.365 179.240 176.870 0.009 0.000 1.094 327 L CA 0.972 55.807 54.840 -0.007 0.000 0.763 327 L CB -0.135 41.947 42.059 0.037 0.000 0.908 327 L HN 0.526 nan 8.230 nan 0.000 0.437 328 K N -0.018 120.379 120.400 -0.004 0.000 2.097 328 K HA -0.201 4.119 4.320 0.000 0.000 0.206 328 K C 2.161 178.746 176.600 -0.026 0.000 1.049 328 K CA 1.342 57.631 56.287 0.004 0.000 0.933 328 K CB 0.087 32.590 32.500 0.005 0.000 0.717 328 K HN 0.369 nan 8.250 nan 0.000 0.442 329 Q N -0.050 119.711 119.800 -0.064 0.000 2.123 329 Q HA -0.126 4.214 4.340 0.000 0.000 0.199 329 Q C 1.976 177.871 176.000 -0.175 0.000 0.966 329 Q CA 1.176 56.925 55.803 -0.090 0.000 0.845 329 Q CB 0.050 28.739 28.738 -0.082 0.000 0.907 329 Q HN 0.177 nan 8.270 nan 0.000 0.439 330 K N 0.201 120.433 120.400 -0.280 0.000 2.057 330 K HA -0.133 4.187 4.320 0.000 0.000 0.207 330 K C -0.174 175.960 176.600 -0.778 0.000 1.049 330 K CA 1.029 56.981 56.287 -0.559 0.000 0.931 330 K CB 0.217 32.267 32.500 -0.750 0.000 0.714 330 K HN 0.132 nan 8.250 nan 0.000 0.440 331 Y N 0.444 120.557 120.300 -0.311 0.000 2.747 331 Y HA 0.265 4.815 4.550 0.000 0.000 0.362 331 Y C -2.012 173.820 175.900 -0.114 0.000 1.026 331 Y CA -2.469 55.330 58.100 -0.501 0.000 1.135 331 Y CB 1.291 39.459 38.460 -0.487 0.000 1.175 331 Y HN 0.151 nan 8.280 nan 0.000 0.643 332 P HA -0.050 nan 4.420 nan 0.000 0.229 332 P C 0.930 178.345 177.300 0.192 0.000 1.160 332 P CA 0.976 64.150 63.100 0.123 0.000 0.777 332 P CB 0.539 32.278 31.700 0.065 0.000 0.814 333 S N -0.593 115.323 115.700 0.361 0.000 2.562 333 S HA 0.081 4.551 4.470 0.000 0.000 0.221 333 S C 1.055 175.742 174.600 0.146 0.000 0.975 333 S CA 0.161 58.450 58.200 0.148 0.000 0.918 333 S CB -0.243 62.873 63.200 -0.141 0.000 0.772 333 S HN 0.027 nan 8.310 nan 0.000 0.531 334 I N 2.774 123.487 120.570 0.238 0.000 2.396 334 I HA 0.235 4.405 4.170 0.000 0.000 0.292 334 I C 1.085 177.271 176.117 0.115 0.000 0.999 334 I CA -0.693 60.705 61.300 0.163 0.000 1.310 334 I CB 0.855 38.916 38.000 0.101 0.000 1.404 334 I HN 0.138 nan 8.210 nan 0.000 0.496 335 S N 4.031 119.813 115.700 0.136 0.000 2.596 335 S HA 0.057 4.528 4.470 0.000 0.000 0.260 335 S C 0.795 175.440 174.600 0.075 0.000 1.336 335 S CA -0.293 57.975 58.200 0.114 0.000 0.993 335 S CB 0.732 64.025 63.200 0.155 0.000 0.923 335 S HN 0.556 nan 8.310 nan 0.000 0.567 336 D N 0.732 121.175 120.400 0.071 0.000 2.221 336 D HA -0.068 4.572 4.640 0.000 0.000 0.204 336 D C 1.281 177.624 176.300 0.072 0.000 0.982 336 D CA 1.221 55.254 54.000 0.055 0.000 0.857 336 D CB -0.449 40.383 40.800 0.053 0.000 0.934 336 D HN 0.589 nan 8.370 nan 0.000 0.475 337 D N -0.005 120.472 120.400 0.128 0.000 2.084 337 D HA -0.085 4.555 4.640 0.000 0.000 0.194 337 D C 2.220 178.567 176.300 0.078 0.000 0.990 337 D CA 1.457 55.597 54.000 0.233 0.000 0.826 337 D CB -0.684 40.325 40.800 0.348 0.000 0.971 337 D HN 0.273 nan 8.370 nan 0.000 0.453 338 G N 1.018 109.678 108.800 -0.233 0.000 2.418 338 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 338 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 338 G C 1.586 176.215 174.900 -0.452 0.000 1.158 338 G CA 0.281 44.808 45.100 -0.954 0.000 0.771 338 G HN 0.166 nan 8.290 nan 0.000 0.545 339 I N 1.833 122.260 120.570 -0.238 0.000 2.226 339 I HA -0.174 3.996 4.170 0.000 0.000 0.245 339 I C 2.467 178.527 176.117 -0.096 0.000 1.100 339 I CA 1.060 62.261 61.300 -0.165 0.000 1.374 339 I CB -1.042 36.920 38.000 -0.064 0.000 1.057 339 I HN 0.294 nan 8.210 nan 0.000 0.413 340 N N 1.403 120.091 118.700 -0.020 0.000 2.120 340 N HA -0.211 4.529 4.740 0.000 0.000 0.188 340 N C 2.058 177.598 175.510 0.051 0.000 1.024 340 N CA 1.217 54.305 53.050 0.064 0.000 0.852 340 N CB -0.061 38.526 38.487 0.165 0.000 1.003 340 N HN 0.192 nan 8.380 nan 0.000 0.424 341 L N 1.346 122.510 121.223 -0.098 0.000 1.989 341 L HA -0.104 4.236 4.340 0.000 0.000 0.211 341 L C 2.447 179.310 176.870 -0.012 0.000 1.071 341 L CA 1.288 55.980 54.840 -0.247 0.000 0.749 341 L CB -1.205 40.515 42.059 -0.565 0.000 0.890 341 L HN 0.245 nan 8.230 nan 0.000 0.431 342 L N -0.138 121.086 121.223 0.003 0.000 1.989 342 L HA -0.236 4.104 4.340 0.000 0.000 0.211 342 L C 2.514 179.351 176.870 -0.055 0.000 1.071 342 L CA 2.189 56.991 54.840 -0.063 0.000 0.749 342 L CB -0.946 40.850 42.059 -0.439 0.000 0.890 342 L HN 0.530 nan 8.230 nan 0.000 0.431 343 E N -0.786 119.386 120.200 -0.046 0.000 2.097 343 E HA -0.264 4.086 4.350 0.000 0.000 0.196 343 E C 2.096 178.722 176.600 0.043 0.000 1.000 343 E CA 1.635 58.037 56.400 0.003 0.000 0.804 343 E CB -0.151 29.561 29.700 0.019 0.000 0.740 343 E HN 0.725 nan 8.360 nan 0.000 0.454 344 S N -0.660 115.073 115.700 0.055 0.000 2.489 344 S HA -0.041 4.429 4.470 0.000 0.000 0.228 344 S C 1.878 176.530 174.600 0.088 0.000 0.995 344 S CA 0.468 58.719 58.200 0.086 0.000 0.934 344 S CB -0.070 63.195 63.200 0.107 0.000 0.771 344 S HN 0.223 nan 8.310 nan 0.000 0.522 345 M N 0.636 120.271 119.600 0.058 0.000 2.334 345 M HA 0.267 4.747 4.480 0.000 0.000 0.266 345 M C 0.558 176.871 176.300 0.022 0.000 1.082 345 M CA 0.941 56.272 55.300 0.051 0.000 1.141 345 M CB -0.206 32.413 32.600 0.032 0.000 1.380 345 M HN 0.249 nan 8.290 nan 0.000 0.440 346 L N 1.418 122.611 121.223 -0.050 0.000 2.990 346 L HA 0.189 4.529 4.340 0.000 0.000 0.231 346 L C -0.214 176.801 176.870 0.241 0.000 1.341 346 L CA -0.294 54.431 54.840 -0.192 0.000 1.208 346 L CB -0.523 41.354 42.059 -0.304 0.000 1.571 346 L HN 0.023 nan 8.230 nan 0.000 0.453 347 K N 0.128 120.745 120.400 0.362 0.000 2.201 347 K HA 0.117 4.437 4.320 0.000 0.000 0.278 347 K C 0.658 177.528 176.600 0.451 0.000 1.027 347 K CA -0.488 56.018 56.287 0.365 0.000 0.909 347 K CB 1.870 34.510 32.500 0.234 0.000 1.062 347 K HN 0.003 nan 8.250 nan 0.000 0.465 348 F N 2.720 122.821 119.950 0.252 0.000 2.069 348 F HA -0.193 4.334 4.527 0.000 0.000 0.298 348 F C 1.026 176.853 175.800 0.045 0.000 1.113 348 F CA 1.337 59.399 58.000 0.103 0.000 1.214 348 F CB 0.129 39.183 39.000 0.091 0.000 0.978 348 F HN 0.541 nan 8.300 nan 0.000 0.474 349 N N 1.842 120.667 118.700 0.208 0.000 2.420 349 N HA 0.039 4.779 4.740 0.000 0.000 0.262 349 N C -1.838 173.688 175.510 0.026 0.000 1.144 349 N CA -1.518 51.578 53.050 0.076 0.000 0.952 349 N CB 1.067 39.656 38.487 0.170 0.000 1.081 349 N HN 0.066 nan 8.380 nan 0.000 0.480 350 P HA -0.106 nan 4.420 nan 0.000 0.218 350 P C 0.604 177.928 177.300 0.039 0.000 1.149 350 P CA 1.084 64.181 63.100 -0.005 0.000 0.817 350 P CB 0.441 32.118 31.700 -0.039 0.000 0.785 351 N N 0.380 119.102 118.700 0.037 0.000 2.309 351 N HA -0.097 4.643 4.740 0.000 0.000 0.182 351 N C 1.562 177.110 175.510 0.063 0.000 1.018 351 N CA 1.006 54.084 53.050 0.046 0.000 0.876 351 N CB -0.263 38.248 38.487 0.041 0.000 0.972 351 N HN 0.341 nan 8.380 nan 0.000 0.434 352 K N 0.609 121.056 120.400 0.079 0.000 2.366 352 K HA 0.073 4.393 4.320 0.000 0.000 0.198 352 K C 0.570 177.232 176.600 0.103 0.000 1.044 352 K CA 0.070 56.413 56.287 0.092 0.000 0.973 352 K CB 0.242 32.808 32.500 0.110 0.000 0.767 352 K HN 0.113 nan 8.250 nan 0.000 0.475 353 R N 1.438 122.005 120.500 0.110 0.000 2.590 353 R HA 0.098 4.438 4.340 0.000 0.000 0.274 353 R C 0.400 176.763 176.300 0.104 0.000 1.061 353 R CA -0.167 56.007 56.100 0.124 0.000 1.081 353 R CB 0.429 30.813 30.300 0.141 0.000 0.984 353 R HN 0.120 nan 8.270 nan 0.000 0.448 354 I N 2.041 122.675 120.570 0.107 0.000 2.872 354 I HA -0.099 4.071 4.170 0.000 0.000 0.291 354 I C 0.758 176.933 176.117 0.096 0.000 1.216 354 I CA 0.615 61.976 61.300 0.102 0.000 1.424 354 I CB 0.728 38.794 38.000 0.110 0.000 1.351 354 I HN 0.731 nan 8.210 nan 0.000 0.592 355 T N 4.786 119.394 114.554 0.090 0.000 2.881 355 T HA 0.304 4.654 4.350 0.000 0.000 0.278 355 T C 1.495 176.250 174.700 0.093 0.000 0.982 355 T CA -0.849 61.303 62.100 0.088 0.000 0.989 355 T CB 1.313 70.226 68.868 0.075 0.000 1.058 355 T HN 0.441 nan 8.240 nan 0.000 0.529 356 I N 0.704 121.335 120.570 0.103 0.000 2.208 356 I HA -0.145 4.025 4.170 0.000 0.000 0.245 356 I C 2.068 178.232 176.117 0.078 0.000 1.097 356 I CA 1.519 62.873 61.300 0.089 0.000 1.363 356 I CB -1.185 36.878 38.000 0.106 0.000 1.051 356 I HN 0.677 nan 8.210 nan 0.000 0.413 357 D N 0.802 121.251 120.400 0.081 0.000 2.104 357 D HA -0.205 4.435 4.640 0.000 0.000 0.194 357 D C 2.303 178.653 176.300 0.083 0.000 0.994 357 D CA 1.247 55.292 54.000 0.075 0.000 0.830 357 D CB -0.267 40.573 40.800 0.067 0.000 0.959 357 D HN 0.442 nan 8.370 nan 0.000 0.452 358 Q N 0.055 119.907 119.800 0.087 0.000 2.124 358 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 358 Q C 2.166 178.250 176.000 0.141 0.000 0.977 358 Q CA 1.348 57.212 55.803 0.101 0.000 0.850 358 Q CB -0.079 28.718 28.738 0.100 0.000 0.901 358 Q HN 0.234 nan 8.270 nan 0.000 0.429 359 A N 0.722 123.618 122.820 0.127 0.000 1.898 359 A HA -0.119 4.201 4.320 0.000 0.000 0.216 359 A C 2.002 179.670 177.584 0.140 0.000 1.181 359 A CA 0.955 53.066 52.037 0.124 0.000 0.620 359 A CB -0.533 18.499 19.000 0.053 0.000 0.819 359 A HN 0.287 nan 8.150 nan 0.000 0.442 360 L N -0.595 120.703 121.223 0.124 0.000 2.201 360 L HA -0.119 4.221 4.340 0.000 0.000 0.212 360 L C 1.303 178.254 176.870 0.135 0.000 1.105 360 L CA 0.942 55.875 54.840 0.154 0.000 0.775 360 L CB -0.376 41.768 42.059 0.142 0.000 0.913 360 L HN 0.239 nan 8.230 nan 0.000 0.440 361 D N -2.102 118.370 120.400 0.120 0.000 2.349 361 D HA -0.051 4.589 4.640 0.000 0.000 0.215 361 D C 0.873 177.230 176.300 0.096 0.000 1.016 361 D CA 0.347 54.400 54.000 0.088 0.000 0.870 361 D CB -0.056 40.784 40.800 0.066 0.000 0.917 361 D HN 0.188 nan 8.370 nan 0.000 0.524 362 H N 0.845 119.948 119.070 0.055 0.000 2.848 362 H HA 0.010 4.566 4.556 0.000 0.000 0.341 362 H C -1.465 173.903 175.328 0.067 0.000 1.060 362 H CA -1.040 55.050 56.048 0.070 0.000 1.444 362 H CB 1.669 31.487 29.762 0.094 0.000 1.446 362 H HN -0.151 nan 8.280 nan 0.000 0.583 363 P HA -0.214 nan 4.420 nan 0.000 0.216 363 P C 1.246 178.688 177.300 0.236 0.000 1.153 363 P CA 1.222 64.369 63.100 0.079 0.000 0.858 363 P CB -0.181 31.517 31.700 -0.003 0.000 0.789 364 Y N 0.201 120.726 120.300 0.374 0.000 2.193 364 Y HA -0.173 4.377 4.550 0.000 0.000 0.285 364 Y C 1.843 177.784 175.900 0.070 0.000 1.166 364 Y CA 1.538 59.758 58.100 0.200 0.000 1.181 364 Y CB -0.862 37.679 38.460 0.135 0.000 0.976 364 Y HN -0.135 nan 8.280 nan 0.000 0.520 365 L N -0.177 121.085 121.223 0.065 0.000 2.607 365 L HA 0.042 4.382 4.340 0.000 0.000 0.228 365 L C 2.160 178.934 176.870 -0.159 0.000 1.123 365 L CA 0.143 54.916 54.840 -0.111 0.000 0.890 365 L CB -0.286 41.753 42.059 -0.034 0.000 1.103 365 L HN 0.064 nan 8.230 nan 0.000 0.468 366 K N 0.959 121.307 120.400 -0.087 0.000 2.044 366 K HA -0.231 4.089 4.320 0.000 0.000 0.210 366 K C 1.121 177.635 176.600 -0.144 0.000 1.049 366 K CA 2.016 58.246 56.287 -0.094 0.000 0.927 366 K CB 0.126 32.598 32.500 -0.047 0.000 0.713 366 K HN 0.284 nan 8.250 nan 0.000 0.443 367 D N 0.012 120.318 120.400 -0.156 0.000 2.347 367 D HA -0.086 4.554 4.640 0.000 0.000 0.215 367 D C 1.620 177.808 176.300 -0.186 0.000 0.976 367 D CA 1.019 54.929 54.000 -0.149 0.000 0.884 367 D CB 0.431 41.153 40.800 -0.131 0.000 0.915 367 D HN 0.313 nan 8.370 nan 0.000 0.526 368 V N -1.920 117.830 119.914 -0.272 0.000 3.621 368 V HA 0.209 4.329 4.120 0.000 0.000 0.263 368 V C 1.053 176.796 176.094 -0.584 0.000 1.272 368 V CA -0.436 61.662 62.300 -0.336 0.000 1.080 368 V CB -0.280 31.364 31.823 -0.298 0.000 0.816 368 V HN -0.165 nan 8.190 nan 0.000 0.451 369 R N 2.184 122.295 120.500 -0.648 0.000 2.522 369 R HA 0.174 4.514 4.340 0.000 0.000 0.284 369 R C -0.354 175.778 176.300 -0.279 0.000 1.032 369 R CA 0.194 55.854 56.100 -0.733 0.000 1.049 369 R CB 0.336 30.419 30.300 -0.362 0.000 0.956 369 R HN 0.231 nan 8.270 nan 0.000 0.422 370 K N 4.519 124.885 120.400 -0.058 0.000 2.682 370 K HA 0.045 4.365 4.320 0.000 0.000 0.189 370 K C 0.184 176.868 176.600 0.140 0.000 1.062 370 K CA -0.450 55.880 56.287 0.073 0.000 0.997 370 K CB 1.354 33.929 32.500 0.125 0.000 1.405 370 K HN 0.469 nan 8.250 nan 0.000 0.588 371 K N 2.279 122.735 120.400 0.093 0.000 2.089 371 K HA -0.271 4.049 4.320 0.000 0.000 0.210 371 K C 2.030 178.683 176.600 0.088 0.000 1.048 371 K CA 2.546 58.892 56.287 0.098 0.000 0.926 371 K CB -0.110 32.427 32.500 0.061 0.000 0.714 371 K HN 0.351 nan 8.250 nan 0.000 0.448 372 K N -0.262 120.178 120.400 0.068 0.000 2.211 372 K HA 0.017 4.337 4.320 0.000 0.000 0.204 372 K C 2.389 179.029 176.600 0.067 0.000 1.047 372 K CA 1.938 58.259 56.287 0.057 0.000 0.935 372 K CB -1.467 31.057 32.500 0.041 0.000 0.728 372 K HN 0.338 nan 8.250 nan 0.000 0.452 373 L N 1.019 122.295 121.223 0.089 0.000 2.558 373 L HA 0.306 4.646 4.340 0.000 0.000 0.225 373 L C 1.358 178.299 176.870 0.119 0.000 1.128 373 L CA 0.685 55.583 54.840 0.096 0.000 0.868 373 L CB -0.815 41.310 42.059 0.110 0.000 1.006 373 L HN 0.655 nan 8.230 nan 0.000 0.454 379 K N 3.225 123.602 120.400 -0.039 0.000 2.185 379 K HA 0.576 4.896 4.320 0.000 0.000 0.271 379 K C -0.147 176.393 176.600 -0.101 0.000 1.013 379 K CA -1.038 55.216 56.287 -0.054 0.000 0.943 379 K CB 0.701 33.182 32.500 -0.032 0.000 0.998 379 K HN 0.364 nan 8.250 nan 0.000 0.468 380 K N 3.285 123.633 120.400 -0.086 0.000 2.339 380 K HA 0.124 4.444 4.320 0.000 0.000 0.286 380 K C 0.542 177.082 176.600 -0.099 0.000 1.050 380 K CA -0.301 55.927 56.287 -0.099 0.000 0.956 380 K CB 0.467 32.924 32.500 -0.071 0.000 0.990 380 K HN 0.760 nan 8.250 nan 0.000 0.475 381 I N 0.351 120.847 120.570 -0.124 0.000 2.638 381 I HA 0.257 4.427 4.170 0.000 0.000 0.286 381 I C -0.271 175.770 176.117 -0.126 0.000 1.088 381 I CA -0.409 60.817 61.300 -0.124 0.000 1.397 381 I CB 0.538 38.449 38.000 -0.149 0.000 1.414 381 I HN 0.235 nan 8.210 nan 0.000 0.566 382 I N 6.606 127.099 120.570 -0.128 0.000 2.389 382 I HA 0.394 4.564 4.170 0.000 0.000 0.288 382 I C -0.030 175.957 176.117 -0.216 0.000 0.999 382 I CA -0.534 60.678 61.300 -0.147 0.000 1.129 382 I CB 1.365 39.303 38.000 -0.102 0.000 1.288 382 I HN 0.657 nan 8.210 nan 0.000 0.444 383 L N 7.930 128.965 121.223 -0.313 0.000 2.395 383 L HA 0.317 4.657 4.340 0.000 0.000 0.269 383 L C -1.065 175.485 176.870 -0.534 0.000 1.133 383 L CA -1.229 53.306 54.840 -0.509 0.000 0.812 383 L CB 0.761 42.356 42.059 -0.773 0.000 1.125 383 L HN 0.380 nan 8.230 nan 0.000 0.452 384 P HA -0.015 nan 4.420 nan 0.000 0.245 384 P C -0.539 176.626 177.300 -0.224 0.000 1.212 384 P CA 0.679 63.403 63.100 -0.627 0.000 0.774 384 P CB -0.044 30.822 31.700 -1.389 0.000 0.999 385 F N -2.109 117.741 119.950 -0.168 0.000 2.603 385 F HA 0.638 5.165 4.527 0.000 0.000 0.317 385 F C -0.612 175.096 175.800 -0.152 0.000 1.066 385 F CA -1.852 56.133 58.000 -0.025 0.000 0.941 385 F CB 0.628 39.586 39.000 -0.070 0.000 1.291 385 F HN -0.411 nan 8.300 nan 0.000 0.472 386 D N 1.908 122.270 120.400 -0.062 0.000 2.277 386 D HA 0.070 4.710 4.640 0.000 0.000 0.249 386 D C 0.371 176.519 176.300 -0.254 0.000 1.134 386 D CA 0.164 53.967 54.000 -0.327 0.000 0.863 386 D CB 1.529 41.911 40.800 -0.696 0.000 1.143 386 D HN 0.628 nan 8.370 nan 0.000 0.458 387 D N 2.229 122.586 120.400 -0.070 0.000 2.172 387 D HA -0.179 4.462 4.640 0.000 0.000 0.196 387 D C 2.016 178.370 176.300 0.089 0.000 0.999 387 D CA 1.098 55.167 54.000 0.115 0.000 0.856 387 D CB 0.043 40.920 40.800 0.128 0.000 0.934 387 D HN 0.691 nan 8.370 nan 0.000 0.453 388 W N 1.360 122.728 121.300 0.112 0.000 2.418 388 W HA 0.001 4.661 4.660 0.000 0.000 0.292 388 W C 0.795 177.359 176.519 0.076 0.000 1.213 388 W CA -0.285 57.104 57.345 0.075 0.000 1.283 388 W CB -1.277 28.211 29.460 0.047 0.000 1.119 388 W HN -0.047 nan 8.180 nan 0.000 0.542 389 M N 2.138 121.549 119.600 -0.314 0.000 2.219 389 M HA 0.395 4.875 4.480 0.000 0.000 0.353 389 M C -0.293 175.977 176.300 -0.051 0.000 1.304 389 M CA 0.066 55.250 55.300 -0.194 0.000 1.115 389 M CB 0.879 33.148 32.600 -0.552 0.000 1.664 389 M HN -0.306 nan 8.290 nan 0.000 0.459 390 V N 5.878 125.815 119.914 0.038 0.000 2.470 390 V HA 0.199 4.319 4.120 0.000 0.000 0.276 390 V C 0.326 176.419 176.094 -0.002 0.000 1.040 390 V CA -0.225 62.084 62.300 0.015 0.000 1.008 390 V CB -0.035 31.817 31.823 0.048 0.000 0.990 390 V HN 0.752 nan 8.190 nan 0.000 0.477 391 L N 5.043 126.235 121.223 -0.052 0.000 2.325 391 L HA 0.499 4.839 4.340 0.000 0.000 0.279 391 L C 0.807 177.658 176.870 -0.031 0.000 1.054 391 L CA -0.151 54.659 54.840 -0.050 0.000 0.804 391 L CB 1.702 43.657 42.059 -0.172 0.000 1.200 391 L HN 0.791 nan 8.230 nan 0.000 0.436 392 S N 0.244 115.937 115.700 -0.012 0.000 2.624 392 S HA 0.089 4.559 4.470 0.000 0.000 0.263 392 S C 0.909 175.488 174.600 -0.036 0.000 1.287 392 S CA -0.425 57.768 58.200 -0.012 0.000 0.990 392 S CB 1.303 64.504 63.200 0.002 0.000 0.950 392 S HN 0.788 nan 8.310 nan 0.000 0.561 393 E N 0.731 120.915 120.200 -0.025 0.000 2.085 393 E HA -0.179 4.171 4.350 0.000 0.000 0.194 393 E C 1.532 178.035 176.600 -0.161 0.000 0.994 393 E CA 1.851 58.218 56.400 -0.055 0.000 0.801 393 E CB -0.585 29.043 29.700 -0.120 0.000 0.743 393 E HN 0.828 nan 8.360 nan 0.000 0.453 394 T N 0.568 115.038 114.554 -0.139 0.000 2.821 394 T HA -0.142 4.208 4.350 0.000 0.000 0.267 394 T C 1.797 176.310 174.700 -0.312 0.000 1.046 394 T CA 1.332 63.341 62.100 -0.152 0.000 1.139 394 T CB -0.160 68.716 68.868 0.015 0.000 0.871 394 T HN 0.269 nan 8.240 nan 0.000 0.454 395 Q N 0.440 120.031 119.800 -0.348 0.000 2.050 395 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 395 Q C 2.394 178.243 176.000 -0.252 0.000 0.980 395 Q CA 1.113 56.728 55.803 -0.314 0.000 0.840 395 Q CB -0.417 28.242 28.738 -0.133 0.000 0.898 395 Q HN 0.447 nan 8.270 nan 0.000 0.424 396 L N 0.243 121.368 121.223 -0.163 0.000 2.012 396 L HA -0.242 4.098 4.340 0.000 0.000 0.210 396 L C 2.538 179.508 176.870 0.166 0.000 1.073 396 L CA 1.405 56.225 54.840 -0.032 0.000 0.748 396 L CB -0.393 41.782 42.059 0.193 0.000 0.891 396 L HN 0.178 nan 8.230 nan 0.000 0.431 397 R N -1.203 119.301 120.500 0.007 0.000 2.091 397 R HA -0.241 4.099 4.340 0.000 0.000 0.238 397 R C 2.321 178.512 176.300 -0.181 0.000 1.136 397 R CA 1.927 57.939 56.100 -0.147 0.000 0.959 397 R CB -0.672 29.080 30.300 -0.914 0.000 0.856 397 R HN 0.303 nan 8.270 nan 0.000 0.437 398 Y N 1.665 121.746 120.300 -0.366 0.000 2.128 398 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 398 Y C 1.953 177.854 175.900 0.001 0.000 1.154 398 Y CA 1.535 59.565 58.100 -0.116 0.000 1.149 398 Y CB -0.300 38.171 38.460 0.019 0.000 0.976 398 Y HN -0.076 nan 8.280 nan 0.000 0.505 399 I N -1.212 119.200 120.570 -0.264 0.000 2.252 399 I HA -0.284 3.886 4.170 0.000 0.000 0.245 399 I C 2.023 178.032 176.117 -0.179 0.000 1.102 399 I CA 1.174 62.305 61.300 -0.282 0.000 1.385 399 I CB -0.648 37.136 38.000 -0.360 0.000 1.064 399 I HN 0.105 nan 8.210 nan 0.000 0.414 400 F N 1.064 120.976 119.950 -0.064 0.000 2.091 400 F HA -0.246 4.281 4.527 0.000 0.000 0.299 400 F C 2.346 178.125 175.800 -0.036 0.000 1.103 400 F CA 1.688 59.696 58.000 0.013 0.000 1.228 400 F CB -0.665 38.438 39.000 0.173 0.000 0.984 400 F HN -0.055 nan 8.300 nan 0.000 0.477 401 L N -0.723 120.572 121.223 0.120 0.000 2.141 401 L HA -0.184 4.156 4.340 0.000 0.000 0.209 401 L C 2.497 179.338 176.870 -0.049 0.000 1.094 401 L CA 0.977 55.831 54.840 0.023 0.000 0.763 401 L CB -0.569 41.536 42.059 0.078 0.000 0.908 401 L HN 0.025 nan 8.230 nan 0.000 0.437 402 K N 0.095 120.370 120.400 -0.210 0.000 2.057 402 K HA -0.142 4.178 4.320 0.000 0.000 0.207 402 K C 2.001 178.552 176.600 -0.082 0.000 1.049 402 K CA 1.086 57.206 56.287 -0.278 0.000 0.931 402 K CB -0.072 32.055 32.500 -0.622 0.000 0.714 402 K HN 0.283 nan 8.250 nan 0.000 0.440 403 E N 0.583 120.808 120.200 0.041 0.000 2.077 403 E HA -0.114 4.236 4.350 0.000 0.000 0.193 403 E C 2.204 178.943 176.600 0.232 0.000 0.989 403 E CA 0.693 57.176 56.400 0.138 0.000 0.800 403 E CB -0.352 29.437 29.700 0.148 0.000 0.746 403 E HN 0.000 nan 8.360 nan 0.000 0.452 404 V N 1.523 121.563 119.914 0.210 0.000 2.332 404 V HA -0.280 3.840 4.120 0.000 0.000 0.248 404 V C 2.641 178.916 176.094 0.302 0.000 1.055 404 V CA 2.038 64.506 62.300 0.281 0.000 1.038 404 V CB -0.558 31.345 31.823 0.133 0.000 0.651 404 V HN 0.297 nan 8.190 nan 0.000 0.450 405 Q N 0.332 120.219 119.800 0.145 0.000 2.170 405 Q HA -0.219 4.121 4.340 0.000 0.000 0.203 405 Q C 2.373 178.394 176.000 0.035 0.000 0.976 405 Q CA 1.909 57.768 55.803 0.093 0.000 0.858 405 Q CB -0.148 28.596 28.738 0.010 0.000 0.907 405 Q HN 0.826 nan 8.270 nan 0.000 0.433 406 S N -0.822 114.864 115.700 -0.022 0.000 2.419 406 S HA -0.126 4.344 4.470 0.000 0.000 0.233 406 S C 1.381 175.780 174.600 -0.335 0.000 1.016 406 S CA 0.921 59.006 58.200 -0.192 0.000 0.974 406 S CB -0.405 62.631 63.200 -0.273 0.000 0.786 406 S HN 0.427 nan 8.310 nan 0.000 0.492 407 F N 1.188 121.082 119.950 -0.093 0.000 2.619 407 F HA 0.298 4.825 4.527 0.000 0.000 0.293 407 F C 1.096 176.553 175.800 -0.573 0.000 1.119 407 F CA 0.141 57.961 58.000 -0.301 0.000 1.445 407 F CB 0.158 38.956 39.000 -0.337 0.000 1.119 407 F HN 0.307 nan 8.300 nan 0.000 0.573 408 H N -0.479 118.689 119.070 0.164 0.000 2.607 408 H HA 0.215 4.771 4.556 0.000 0.000 0.248 408 H C -2.112 173.244 175.328 0.047 0.000 1.355 408 H CA -1.655 54.450 56.048 0.096 0.000 1.524 408 H CB 0.780 30.598 29.762 0.093 0.000 1.563 408 H HN -0.060 nan 8.280 nan 0.000 0.509 409 P HA -0.193 nan 4.420 nan 0.000 0.219 409 P C 1.690 179.021 177.300 0.053 0.000 1.146 409 P CA 1.155 64.279 63.100 0.040 0.000 0.808 409 P CB 0.433 32.139 31.700 0.010 0.000 0.779 410 E N -0.032 120.211 120.200 0.072 0.000 2.482 410 E HA -0.091 4.259 4.350 0.000 0.000 0.196 410 E C 0.603 177.239 176.600 0.059 0.000 1.047 410 E CA 0.102 56.536 56.400 0.057 0.000 0.869 410 E CB -0.930 28.802 29.700 0.054 0.000 0.836 410 E HN 0.180 nan 8.360 nan 0.000 0.520 411 L N 2.102 123.372 121.223 0.078 0.000 2.513 411 L HA 0.037 4.377 4.340 0.000 0.000 0.272 411 L C -0.581 176.327 176.870 0.062 0.000 1.187 411 L CA -0.037 54.843 54.840 0.067 0.000 0.895 411 L CB 1.051 43.158 42.059 0.080 0.000 1.147 411 L HN -0.155 nan 8.230 nan 0.000 0.483 412 V N 7.634 127.584 119.914 0.060 0.000 2.348 412 V HA 0.291 4.411 4.120 0.000 0.000 0.270 412 V C 0.549 176.702 176.094 0.097 0.000 1.037 412 V CA -0.505 61.836 62.300 0.068 0.000 0.872 412 V CB 0.704 32.557 31.823 0.050 0.000 1.002 412 V HN 0.590 nan 8.190 nan 0.000 0.464 413 I N 7.542 128.191 120.570 0.132 0.000 2.496 413 I HA 0.219 4.389 4.170 0.000 0.000 0.285 413 I C -1.915 174.317 176.117 0.193 0.000 1.080 413 I CA -1.588 59.840 61.300 0.214 0.000 1.404 413 I CB 0.979 39.145 38.000 0.276 0.000 1.403 413 I HN 0.396 nan 8.210 nan 0.000 0.539 414 P HA 0.042 nan 4.420 nan 0.000 0.265 414 P C 0.505 177.802 177.300 -0.006 0.000 1.193 414 P CA 0.145 63.242 63.100 -0.005 0.000 0.765 414 P CB 0.609 32.172 31.700 -0.228 0.000 0.823 415 S N 2.000 117.686 115.700 -0.023 0.000 2.392 415 S HA -0.174 4.296 4.470 0.000 0.000 0.232 415 S C 1.781 176.364 174.600 -0.028 0.000 1.041 415 S CA 1.759 59.955 58.200 -0.007 0.000 1.026 415 S CB -1.031 62.155 63.200 -0.024 0.000 0.845 415 S HN 0.573 nan 8.310 nan 0.000 0.465 416 V N -1.378 118.453 119.914 -0.138 0.000 2.720 416 V HA -0.089 4.031 4.120 0.000 0.000 0.256 416 V C 1.701 177.837 176.094 0.070 0.000 1.082 416 V CA 1.491 63.710 62.300 -0.134 0.000 1.101 416 V CB -1.078 30.579 31.823 -0.278 0.000 0.693 416 V HN 0.319 nan 8.190 nan 0.000 0.479 417 F N 2.080 122.142 119.950 0.186 0.000 2.317 417 F HA 0.114 4.641 4.527 0.000 0.000 0.290 417 F C 2.823 178.734 175.800 0.184 0.000 1.075 417 F CA 1.065 59.243 58.000 0.297 0.000 1.380 417 F CB -1.563 37.657 39.000 0.367 0.000 1.093 417 F HN 0.311 nan 8.300 nan 0.000 0.524 418 T N -1.140 113.590 114.554 0.293 0.000 2.977 418 T HA -0.162 4.188 4.350 0.000 0.000 0.271 418 T C 1.974 176.617 174.700 -0.095 0.000 1.105 418 T CA 0.799 62.941 62.100 0.072 0.000 1.116 418 T CB -0.852 68.107 68.868 0.152 0.000 0.878 418 T HN 0.120 nan 8.240 nan 0.000 0.509 419 I N 1.893 122.419 120.570 -0.074 0.000 2.530 419 I HA -0.173 3.997 4.170 0.000 0.000 0.257 419 I C 1.878 177.806 176.117 -0.314 0.000 1.179 419 I CA 1.115 62.300 61.300 -0.191 0.000 1.440 419 I CB -0.527 37.337 38.000 -0.226 0.000 1.087 419 I HN 0.387 nan 8.210 nan 0.000 0.440 420 H N -0.211 118.749 119.070 -0.183 0.000 2.547 420 H HA 0.061 4.617 4.556 0.000 0.000 0.266 420 H C 1.751 176.946 175.328 -0.222 0.000 0.988 420 H CA 0.488 56.446 56.048 -0.149 0.000 1.147 420 H CB 0.098 29.860 29.762 -0.000 0.000 1.365 420 H HN 0.504 nan 8.280 nan 0.000 0.589 421 E N 1.273 121.285 120.200 -0.313 0.000 2.113 421 E HA -0.212 4.138 4.350 0.000 0.000 0.210 421 E C 1.448 178.111 176.600 0.105 0.000 1.040 421 E CA 1.305 57.659 56.400 -0.076 0.000 0.847 421 E CB 0.080 29.778 29.700 -0.004 0.000 0.755 421 E HN 0.438 nan 8.360 nan 0.000 0.459 422 N N 0.421 119.127 118.700 0.010 0.000 2.550 422 N HA -0.067 4.673 4.740 0.000 0.000 0.186 422 N C 0.472 175.944 175.510 -0.064 0.000 1.110 422 N CA 0.645 53.696 53.050 0.001 0.000 0.912 422 N CB -0.141 38.332 38.487 -0.023 0.000 0.968 422 N HN 0.274 nan 8.380 nan 0.000 0.448 423 N N -0.861 117.739 118.700 -0.167 0.000 2.280 423 N HA 0.135 4.875 4.740 0.000 0.000 0.192 423 N C -0.683 174.318 175.510 -0.849 0.000 1.109 423 N CA 0.160 52.892 53.050 -0.529 0.000 0.855 423 N CB 0.368 38.419 38.487 -0.726 0.000 0.974 423 N HN -0.006 nan 8.380 nan 0.000 0.482 424 F N -1.849 118.216 119.950 0.192 0.000 2.664 424 F HA 0.313 4.840 4.527 0.000 0.000 0.317 424 F C -0.319 175.681 175.800 0.334 0.000 1.108 424 F CA -1.292 56.848 58.000 0.234 0.000 0.957 424 F CB 0.616 39.843 39.000 0.379 0.000 1.365 424 F HN -0.102 nan 8.300 nan 0.000 0.475 425 Y N -0.161 120.316 120.300 0.295 0.000 3.825 425 Y HA -0.300 4.250 4.550 0.000 0.000 0.221 425 Y C 1.210 177.168 175.900 0.095 0.000 1.195 425 Y CA 0.241 58.434 58.100 0.155 0.000 1.699 425 Y CB -1.767 36.791 38.460 0.164 0.000 1.531 425 Y HN 0.538 nan 8.280 nan 0.000 0.640 426 N N 0.343 119.131 118.700 0.147 0.000 2.270 426 N HA -0.049 4.691 4.740 0.000 0.000 0.181 426 N C 0.702 176.248 175.510 0.060 0.000 1.016 426 N CA 0.996 54.100 53.050 0.090 0.000 0.870 426 N CB -0.004 38.509 38.487 0.042 0.000 0.979 426 N HN 0.582 nan 8.380 nan 0.000 0.431 427 N N 0.000 118.721 118.700 0.036 0.000 1.763 427 N HA 0.000 4.740 4.740 0.000 0.000 0.220 427 N CA 0.000 53.059 53.050 0.015 0.000 0.885 427 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 427 N HN 0.000 nan 8.380 nan 0.000 0.667