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 3abv_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.310 177.300 0.016 0.000 1.155 9 P CA 0.000 63.109 63.100 0.016 0.000 0.800 9 P CB 0.000 31.710 31.700 0.016 0.000 0.726 10 R N 1.910 122.422 120.500 0.020 0.000 2.310 10 R HA 0.556 4.896 4.340 -0.001 0.000 0.316 10 R C -0.378 175.939 176.300 0.027 0.000 1.004 10 R CA -0.394 55.717 56.100 0.019 0.000 0.900 10 R CB 0.914 31.225 30.300 0.017 0.000 1.152 10 R HN 0.366 nan 8.270 nan 0.000 0.513 11 I N 3.015 123.599 120.570 0.022 0.000 2.304 11 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 11 I C 0.008 176.133 176.117 0.013 0.000 1.018 11 I CA -0.579 60.741 61.300 0.033 0.000 1.260 11 I CB 1.049 39.068 38.000 0.031 0.000 1.390 11 I HN 0.192 nan 8.210 nan 0.000 0.475 12 K N 7.016 127.431 120.400 0.026 0.000 2.206 12 K HA 0.470 4.789 4.320 -0.001 0.000 0.264 12 K C -0.969 175.572 176.600 -0.099 0.000 0.967 12 K CA -0.570 55.672 56.287 -0.075 0.000 0.844 12 K CB 1.064 33.498 32.500 -0.111 0.000 1.099 12 K HN 0.324 nan 8.250 nan 0.000 0.441 13 K N 3.391 123.670 120.400 -0.202 0.000 2.172 13 K HA 0.377 4.697 4.320 -0.001 0.000 0.276 13 K C -0.956 175.452 176.600 -0.320 0.000 1.013 13 K CA -0.441 55.774 56.287 -0.120 0.000 0.913 13 K CB 0.821 33.281 32.500 -0.068 0.000 1.055 13 K HN 0.351 nan 8.250 nan 0.000 0.461 14 F N 1.176 121.162 119.950 0.059 0.000 2.477 14 F HA 0.387 4.913 4.527 -0.001 0.000 0.335 14 F C -0.004 175.832 175.800 0.060 0.000 1.130 14 F CA -0.892 57.148 58.000 0.066 0.000 0.948 14 F CB 1.872 40.932 39.000 0.100 0.000 1.154 14 F HN 0.482 nan 8.300 nan 0.000 0.439 15 A N 5.828 128.735 122.820 0.145 0.000 2.253 15 A HA 0.798 5.117 4.320 -0.001 0.000 0.316 15 A C -0.621 176.974 177.584 0.017 0.000 1.327 15 A CA -0.408 51.660 52.037 0.051 0.000 0.917 15 A CB -0.030 18.968 19.000 -0.003 0.000 1.162 15 A HN 0.746 nan 8.150 nan 0.000 0.535 16 I N 2.007 122.608 120.570 0.052 0.000 2.474 16 I HA 0.208 4.378 4.170 -0.001 0.000 0.294 16 I C -0.569 175.551 176.117 0.005 0.000 1.005 16 I CA -0.838 60.490 61.300 0.048 0.000 1.113 16 I CB 1.769 39.897 38.000 0.214 0.000 1.289 16 I HN 0.727 nan 8.210 nan 0.000 0.436 17 Y N 6.843 127.020 120.300 -0.204 0.000 2.544 17 Y HA 0.240 4.789 4.550 -0.001 0.000 0.330 17 Y C -0.190 175.688 175.900 -0.038 0.000 1.136 17 Y CA 0.248 58.266 58.100 -0.137 0.000 1.417 17 Y CB 0.279 38.680 38.460 -0.099 0.000 1.229 17 Y HN 0.420 nan 8.280 nan 0.000 0.532 18 R N 5.295 125.514 120.500 -0.468 0.000 2.686 18 R HA 0.322 4.661 4.340 -0.001 0.000 0.283 18 R C -2.111 173.910 176.300 -0.466 0.000 0.978 18 R CA -0.928 54.966 56.100 -0.344 0.000 0.897 18 R CB 1.947 32.079 30.300 -0.281 0.000 1.192 18 R HN 0.900 nan 8.270 nan 0.000 0.457 19 W N 2.236 123.357 121.300 -0.298 0.000 3.800 19 W HA 0.212 4.871 4.660 -0.001 0.000 0.299 19 W C -1.697 174.802 176.519 -0.032 0.000 1.231 19 W CA -0.558 56.677 57.345 -0.184 0.000 1.232 19 W CB 1.393 30.789 29.460 -0.105 0.000 1.291 19 W HN 0.458 nan 8.180 nan 0.000 0.514 20 D N 7.531 127.490 120.400 -0.736 0.000 2.453 20 D HA 0.421 5.061 4.640 -0.001 0.000 0.238 20 D C -1.284 174.383 176.300 -1.055 0.000 1.088 20 D CA -2.321 51.268 54.000 -0.686 0.000 0.854 20 D CB 2.494 43.115 40.800 -0.298 0.000 1.076 20 D HN 0.110 nan 8.370 nan 0.000 0.533 21 P HA -0.055 nan 4.420 nan 0.000 0.222 21 P C 0.216 177.293 177.300 -0.371 0.000 1.147 21 P CA 0.702 63.256 63.100 -0.910 0.000 0.790 21 P CB 0.530 31.858 31.700 -0.620 0.000 0.780 22 D N -0.407 119.815 120.400 -0.296 0.000 2.340 22 D HA 0.012 4.651 4.640 -0.001 0.000 0.220 22 D C 0.711 176.936 176.300 -0.126 0.000 1.039 22 D CA 0.453 54.357 54.000 -0.159 0.000 0.866 22 D CB 0.353 41.079 40.800 -0.124 0.000 0.913 22 D HN 0.283 nan 8.370 nan 0.000 0.523 23 K N 1.249 121.553 120.400 -0.160 0.000 2.213 23 K HA 0.175 4.495 4.320 -0.001 0.000 0.270 23 K C -0.493 176.076 176.600 -0.053 0.000 1.002 23 K CA -0.368 55.862 56.287 -0.096 0.000 0.868 23 K CB 1.058 33.498 32.500 -0.100 0.000 1.093 23 K HN -0.260 nan 8.250 nan 0.000 0.454 24 T N 2.664 117.207 114.554 -0.019 0.000 2.822 24 T HA 0.050 4.399 4.350 -0.001 0.000 0.288 24 T C 0.901 175.622 174.700 0.036 0.000 0.991 24 T CA 0.909 63.014 62.100 0.009 0.000 1.176 24 T CB 0.235 69.108 68.868 0.008 0.000 0.951 24 T HN 0.885 nan 8.240 nan 0.000 0.526 25 G N 3.317 112.158 108.800 0.068 0.000 2.390 25 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.299 25 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.299 25 G C -0.123 174.856 174.900 0.132 0.000 1.002 25 G CA 0.192 45.353 45.100 0.103 0.000 0.979 25 G HN 0.897 nan 8.290 nan 0.000 0.513 26 D N -0.009 120.491 120.400 0.167 0.000 2.304 26 D HA 0.489 5.129 4.640 -0.001 0.000 0.250 26 D C 0.634 177.178 176.300 0.407 0.000 1.107 26 D CA -0.177 53.955 54.000 0.219 0.000 0.885 26 D CB 0.581 41.452 40.800 0.119 0.000 1.192 26 D HN 0.092 nan 8.370 nan 0.000 0.436 27 K N 3.578 124.175 120.400 0.328 0.000 2.166 27 K HA 0.490 4.810 4.320 -0.001 0.000 0.245 27 K C -2.415 174.350 176.600 0.275 0.000 0.967 27 K CA -2.157 54.284 56.287 0.256 0.000 0.863 27 K CB 0.651 33.234 32.500 0.138 0.000 1.107 27 K HN 0.298 nan 8.250 nan 0.000 0.436 28 P HA 0.096 nan 4.420 nan 0.000 0.271 28 P C -0.652 176.565 177.300 -0.138 0.000 1.216 28 P CA 0.348 63.331 63.100 -0.195 0.000 0.771 28 P CB 0.386 31.933 31.700 -0.255 0.000 0.864 29 H N 0.860 119.791 119.070 -0.231 0.000 2.990 29 H HA 0.510 5.065 4.556 -0.001 0.000 0.343 29 H C -1.165 174.064 175.328 -0.164 0.000 1.270 29 H CA -1.099 54.870 56.048 -0.133 0.000 1.118 29 H CB 0.671 30.397 29.762 -0.061 0.000 1.861 29 H HN 0.123 nan 8.280 nan 0.000 0.544 30 M N 1.617 121.264 119.600 0.079 0.000 2.300 30 M HA 0.326 4.805 4.480 -0.001 0.000 0.348 30 M C -0.241 176.096 176.300 0.062 0.000 1.151 30 M CA -0.282 55.030 55.300 0.019 0.000 1.046 30 M CB 1.590 34.200 32.600 0.018 0.000 1.647 30 M HN 0.676 nan 8.290 nan 0.000 0.451 31 Q N 0.836 120.636 119.800 -0.000 0.000 2.356 31 Q HA 0.533 4.873 4.340 -0.001 0.000 0.270 31 Q C -1.286 174.531 176.000 -0.306 0.000 1.058 31 Q CA -0.343 55.378 55.803 -0.137 0.000 0.802 31 Q CB 2.132 30.793 28.738 -0.129 0.000 1.303 31 Q HN 0.706 nan 8.270 nan 0.000 0.444 32 T N 3.160 117.483 114.554 -0.385 0.000 2.824 32 T HA 0.520 4.869 4.350 -0.001 0.000 0.280 32 T C -1.247 173.159 174.700 -0.490 0.000 0.995 32 T CA -0.201 61.727 62.100 -0.287 0.000 1.009 32 T CB 0.335 69.135 68.868 -0.113 0.000 0.955 32 T HN 0.340 nan 8.240 nan 0.000 0.452 33 Y N 0.860 121.226 120.300 0.111 0.000 2.562 33 Y HA 0.519 5.069 4.550 -0.000 0.000 0.343 33 Y C 0.457 176.453 175.900 0.160 0.000 1.025 33 Y CA -1.311 56.856 58.100 0.112 0.000 1.082 33 Y CB 1.615 40.127 38.460 0.087 0.000 1.264 33 Y HN 0.561 nan 8.280 nan 0.000 0.478 34 E N 2.450 122.818 120.200 0.280 0.000 2.224 34 E HA 0.582 4.931 4.350 -0.001 0.000 0.265 34 E C -1.548 175.168 176.600 0.194 0.000 0.878 34 E CA -0.757 55.767 56.400 0.207 0.000 0.759 34 E CB 2.433 32.202 29.700 0.113 0.000 1.164 34 E HN 0.330 nan 8.360 nan 0.000 0.414 35 I N 2.178 122.878 120.570 0.216 0.000 2.466 35 I HA 0.177 4.347 4.170 -0.001 0.000 0.289 35 I C -0.388 175.807 176.117 0.130 0.000 1.026 35 I CA -0.796 60.609 61.300 0.174 0.000 1.078 35 I CB 1.808 39.941 38.000 0.222 0.000 1.249 35 I HN 0.692 nan 8.210 nan 0.000 0.429 36 D N 6.640 127.091 120.400 0.084 0.000 2.338 36 D HA 0.131 4.771 4.640 -0.001 0.000 0.255 36 D C 1.036 177.373 176.300 0.062 0.000 1.237 36 D CA -0.060 53.977 54.000 0.062 0.000 0.883 36 D CB 1.102 41.928 40.800 0.043 0.000 1.087 36 D HN 0.447 nan 8.370 nan 0.000 0.485 37 L N 3.696 124.957 121.223 0.064 0.000 2.465 37 L HA -0.113 4.227 4.340 -0.001 0.000 0.224 37 L C 1.482 178.377 176.870 0.040 0.000 1.145 37 L CA 0.345 55.223 54.840 0.063 0.000 0.834 37 L CB -0.225 41.873 42.059 0.065 0.000 0.944 37 L HN 0.301 nan 8.230 nan 0.000 0.451 38 N N 0.481 119.200 118.700 0.032 0.000 2.396 38 N HA -0.115 4.625 4.740 -0.001 0.000 0.180 38 N C 0.461 175.983 175.510 0.020 0.000 1.028 38 N CA 0.819 53.882 53.050 0.023 0.000 0.893 38 N CB -0.112 38.386 38.487 0.019 0.000 0.967 38 N HN 0.373 nan 8.380 nan 0.000 0.440 39 N N -0.568 118.145 118.700 0.022 0.000 2.538 39 N HA 0.288 5.027 4.740 -0.001 0.000 0.291 39 N C -1.409 174.109 175.510 0.014 0.000 1.323 39 N CA -0.202 52.858 53.050 0.016 0.000 0.934 39 N CB 0.711 39.208 38.487 0.016 0.000 1.255 39 N HN 0.050 nan 8.380 nan 0.000 0.509 40 C N -0.327 118.982 119.300 0.015 0.000 3.181 40 C HA 0.619 5.078 4.460 -0.001 0.000 0.362 40 C C 0.795 175.791 174.990 0.010 0.000 1.125 40 C CA -0.632 58.392 59.018 0.009 0.000 1.265 40 C CB 0.167 27.917 27.740 0.016 0.000 1.632 40 C HN 0.520 nan 8.230 nan 0.000 0.525 41 G N 4.315 113.115 108.800 -0.000 0.000 2.699 41 G HA2 0.389 4.349 3.960 -0.001 0.000 0.246 41 G HA3 0.389 4.349 3.960 -0.001 0.000 0.246 41 G C -1.523 173.384 174.900 0.010 0.000 1.219 41 G CA -0.224 44.878 45.100 0.002 0.000 0.866 41 G HN 0.629 nan 8.290 nan 0.000 0.572 42 P HA 0.027 nan 4.420 nan 0.000 0.222 42 P C 0.698 178.014 177.300 0.026 0.000 1.153 42 P CA 0.828 63.941 63.100 0.022 0.000 0.798 42 P CB 0.191 31.901 31.700 0.015 0.000 0.796 43 M N -0.925 118.680 119.600 0.008 0.000 2.291 43 M HA 0.087 4.566 4.480 -0.001 0.000 0.324 43 M C 1.587 177.878 176.300 -0.015 0.000 1.148 43 M CA -0.711 54.589 55.300 0.001 0.000 1.104 43 M CB 0.511 33.103 32.600 -0.013 0.000 1.483 43 M HN -0.313 nan 8.290 nan 0.000 0.467 44 V N 1.766 121.673 119.914 -0.012 0.000 2.332 44 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 44 V C 2.164 178.150 176.094 -0.181 0.000 1.055 44 V CA 1.488 63.759 62.300 -0.049 0.000 1.038 44 V CB -0.825 30.997 31.823 -0.001 0.000 0.651 44 V HN 0.793 nan 8.190 nan 0.000 0.450 45 L N 0.387 121.519 121.223 -0.153 0.000 2.042 45 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 45 L C 2.216 178.975 176.870 -0.184 0.000 1.076 45 L CA 2.095 56.815 54.840 -0.199 0.000 0.749 45 L CB -0.828 41.167 42.059 -0.107 0.000 0.893 45 L HN 0.346 nan 8.230 nan 0.000 0.432 46 D N -0.219 120.108 120.400 -0.121 0.000 2.133 46 D HA -0.237 4.402 4.640 -0.001 0.000 0.195 46 D C 2.108 178.316 176.300 -0.154 0.000 0.997 46 D CA 1.622 55.564 54.000 -0.096 0.000 0.840 46 D CB -0.153 40.614 40.800 -0.054 0.000 0.947 46 D HN 0.545 nan 8.370 nan 0.000 0.452 47 A N 1.214 123.889 122.820 -0.242 0.000 1.835 47 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 47 A C 2.500 179.817 177.584 -0.445 0.000 1.199 47 A CA 1.051 52.844 52.037 -0.407 0.000 0.615 47 A CB -1.020 17.501 19.000 -0.797 0.000 0.838 47 A HN 0.181 nan 8.150 nan 0.000 0.444 48 L N -0.328 120.582 121.223 -0.522 0.000 2.010 48 L HA -0.285 4.055 4.340 -0.001 0.000 0.219 48 L C 2.552 179.261 176.870 -0.270 0.000 1.077 48 L CA 1.460 55.961 54.840 -0.566 0.000 0.773 48 L CB -0.681 40.804 42.059 -0.956 0.000 0.892 48 L HN 0.375 nan 8.230 nan 0.000 0.436 49 I N 0.028 120.515 120.570 -0.138 0.000 2.163 49 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 49 I C 2.637 178.748 176.117 -0.010 0.000 1.085 49 I CA 1.718 63.054 61.300 0.060 0.000 1.347 49 I CB -0.811 37.213 38.000 0.039 0.000 1.044 49 I HN 0.368 nan 8.210 nan 0.000 0.408 50 K N 1.485 121.836 120.400 -0.082 0.000 2.026 50 K HA -0.207 4.112 4.320 -0.001 0.000 0.208 50 K C 2.163 178.705 176.600 -0.096 0.000 1.048 50 K CA 1.857 58.098 56.287 -0.077 0.000 0.929 50 K CB -0.285 32.166 32.500 -0.081 0.000 0.713 50 K HN 0.332 nan 8.250 nan 0.000 0.439 51 I N -0.056 120.409 120.570 -0.175 0.000 2.493 51 I HA -0.125 4.045 4.170 -0.001 0.000 0.254 51 I C 1.968 177.968 176.117 -0.196 0.000 1.160 51 I CA 1.488 62.647 61.300 -0.236 0.000 1.445 51 I CB -0.215 37.508 38.000 -0.461 0.000 1.086 51 I HN 0.060 nan 8.210 nan 0.000 0.433 52 K N 1.435 121.778 120.400 -0.096 0.000 2.031 52 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 52 K C 1.869 178.451 176.600 -0.029 0.000 1.049 52 K CA 1.883 58.161 56.287 -0.015 0.000 0.939 52 K CB -0.340 32.243 32.500 0.139 0.000 0.717 52 K HN 0.360 nan 8.250 nan 0.000 0.438 53 N N 0.494 119.182 118.700 -0.020 0.000 2.216 53 N HA -0.085 4.655 4.740 -0.001 0.000 0.183 53 N C 1.243 176.741 175.510 -0.020 0.000 1.017 53 N CA 1.454 54.492 53.050 -0.019 0.000 0.861 53 N CB 0.111 38.591 38.487 -0.013 0.000 0.986 53 N HN 0.448 nan 8.380 nan 0.000 0.428 54 E N -0.716 119.469 120.200 -0.025 0.000 2.290 54 E HA 0.166 4.515 4.350 -0.001 0.000 0.199 54 E C 1.339 177.937 176.600 -0.004 0.000 0.912 54 E CA 0.131 56.524 56.400 -0.012 0.000 0.924 54 E CB 0.627 30.321 29.700 -0.010 0.000 0.901 54 E HN 0.140 nan 8.360 nan 0.000 0.487 55 I N 0.528 121.089 120.570 -0.016 0.000 2.681 55 I HA 0.098 4.267 4.170 -0.001 0.000 0.247 55 I C 0.388 176.522 176.117 0.028 0.000 1.091 55 I CA 0.729 62.040 61.300 0.019 0.000 1.442 55 I CB -0.179 37.844 38.000 0.039 0.000 1.219 55 I HN -0.056 nan 8.210 nan 0.000 0.451 56 D N 0.288 120.673 120.400 -0.025 0.000 2.616 56 D HA 0.181 4.820 4.640 -0.001 0.000 0.238 56 D C 0.269 176.551 176.300 -0.031 0.000 1.354 56 D CA -0.080 53.923 54.000 0.005 0.000 0.970 56 D CB 1.404 42.257 40.800 0.087 0.000 1.369 56 D HN 0.027 nan 8.370 nan 0.000 0.585 57 S N 1.132 116.823 115.700 -0.015 0.000 2.605 57 S HA 0.034 4.503 4.470 -0.001 0.000 0.217 57 S C 1.216 175.796 174.600 -0.033 0.000 0.958 57 S CA -0.136 58.044 58.200 -0.033 0.000 0.919 57 S CB 0.115 63.293 63.200 -0.037 0.000 0.780 57 S HN 0.383 nan 8.310 nan 0.000 0.507 58 T N 2.067 116.619 114.554 -0.004 0.000 3.088 58 T HA 0.234 4.583 4.350 -0.001 0.000 0.259 58 T C 0.400 175.109 174.700 0.015 0.000 1.122 58 T CA -0.125 61.977 62.100 0.002 0.000 1.095 58 T CB -0.294 68.591 68.868 0.027 0.000 0.930 58 T HN 0.329 nan 8.240 nan 0.000 0.508 59 L N 2.964 124.205 121.223 0.030 0.000 2.462 59 L HA 0.242 4.582 4.340 -0.001 0.000 0.272 59 L C -0.332 176.551 176.870 0.021 0.000 1.166 59 L CA 0.925 55.817 54.840 0.086 0.000 0.880 59 L CB 0.267 42.388 42.059 0.102 0.000 1.142 59 L HN -0.069 nan 8.230 nan 0.000 0.473 60 T N 6.739 121.334 114.554 0.068 0.000 2.881 60 T HA 0.667 5.016 4.350 -0.001 0.000 0.291 60 T C -0.947 173.787 174.700 0.057 0.000 0.990 60 T CA -0.168 61.873 62.100 -0.097 0.000 0.976 60 T CB 0.498 69.335 68.868 -0.052 0.000 0.970 60 T HN 0.419 nan 8.240 nan 0.000 0.438 61 F N -0.381 119.571 119.950 0.002 0.000 2.662 61 F HA 0.714 5.240 4.527 -0.001 0.000 0.312 61 F C -0.586 175.218 175.800 0.006 0.000 1.113 61 F CA -1.645 56.359 58.000 0.007 0.000 0.951 61 F CB 1.275 40.270 39.000 -0.009 0.000 1.344 61 F HN 0.150 nan 8.300 nan 0.000 0.462 62 R N 1.983 122.616 120.500 0.223 0.000 2.404 62 R HA 0.704 5.044 4.340 -0.001 0.000 0.291 62 R C -0.641 175.775 176.300 0.194 0.000 1.025 62 R CA -0.922 55.259 56.100 0.134 0.000 0.991 62 R CB 1.505 31.866 30.300 0.103 0.000 1.053 62 R HN 0.861 nan 8.270 nan 0.000 0.479 63 R N 0.316 120.893 120.500 0.128 0.000 2.664 63 R HA 0.296 4.635 4.340 -0.001 0.000 0.260 63 R C -1.277 175.063 176.300 0.067 0.000 1.062 63 R CA -0.614 55.560 56.100 0.124 0.000 0.902 63 R CB 1.338 31.763 30.300 0.209 0.000 1.258 63 R HN 0.647 nan 8.270 nan 0.000 0.465 64 S N 0.088 115.819 115.700 0.053 0.000 4.736 64 S HA 0.027 4.497 4.470 -0.001 0.000 0.170 64 S C 1.357 175.974 174.600 0.028 0.000 1.074 64 S CA 0.610 58.830 58.200 0.035 0.000 1.250 64 S CB -0.678 62.540 63.200 0.029 0.000 1.772 64 S HN 0.837 nan 8.310 nan 0.000 0.633 65 C N 3.823 123.138 119.300 0.026 0.000 2.495 65 C HA 0.429 4.888 4.460 -0.001 0.000 0.275 65 C C 1.491 176.490 174.990 0.016 0.000 1.392 65 C CA 0.924 59.953 59.018 0.019 0.000 1.766 65 C CB -1.606 26.145 27.740 0.017 0.000 1.933 65 C HN 0.910 nan 8.230 nan 0.000 0.519 66 R N 1.072 121.583 120.500 0.018 0.000 3.701 66 R HA -0.287 4.053 4.340 -0.001 0.000 0.276 66 R C 0.300 176.604 176.300 0.006 0.000 1.150 66 R CA 1.943 58.050 56.100 0.011 0.000 0.763 66 R CB -2.971 27.336 30.300 0.012 0.000 1.147 66 R HN 0.770 nan 8.270 nan 0.000 0.489 67 E N -0.956 119.248 120.200 0.006 0.000 2.606 67 E HA 0.205 4.554 4.350 -0.001 0.000 0.224 67 E C 1.010 177.611 176.600 0.001 0.000 0.930 67 E CA 0.310 56.712 56.400 0.004 0.000 1.125 67 E CB 0.449 30.153 29.700 0.007 0.000 1.123 67 E HN 0.587 nan 8.360 nan 0.000 0.522 68 G N 1.957 110.757 108.800 0.000 0.000 2.160 68 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.251 68 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.251 68 G C 0.468 175.365 174.900 -0.005 0.000 1.008 68 G CA 0.731 45.828 45.100 -0.004 0.000 0.724 68 G HN 0.347 nan 8.290 nan 0.000 0.514 69 I N -2.650 117.921 120.570 0.002 0.000 4.102 69 I HA 0.353 4.522 4.170 -0.001 0.000 0.325 69 I C 1.772 177.897 176.117 0.012 0.000 1.471 69 I CA -0.066 61.236 61.300 0.004 0.000 1.133 69 I CB -0.467 37.537 38.000 0.007 0.000 1.184 69 I HN 0.442 nan 8.210 nan 0.000 0.451 70 C N -0.623 118.686 119.300 0.016 0.000 2.563 70 C HA 0.799 5.259 4.460 -0.001 0.000 0.346 70 C C 1.970 176.977 174.990 0.028 0.000 1.334 70 C CA 0.397 59.429 59.018 0.025 0.000 1.938 70 C CB 0.103 27.860 27.740 0.028 0.000 2.445 70 C HN 0.867 nan 8.230 nan 0.000 0.541 71 G N 0.988 109.800 108.800 0.020 0.000 2.157 71 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.239 71 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.239 71 G C 0.909 175.823 174.900 0.023 0.000 0.982 71 G CA 0.735 45.843 45.100 0.014 0.000 0.650 71 G HN 0.570 nan 8.290 nan 0.000 0.527 72 S N -0.461 115.263 115.700 0.039 0.000 2.355 72 S HA -0.134 4.336 4.470 -0.001 0.000 0.222 72 S C 2.529 177.160 174.600 0.051 0.000 1.031 72 S CA 1.835 60.068 58.200 0.055 0.000 0.993 72 S CB -0.395 62.842 63.200 0.063 0.000 0.859 72 S HN 1.534 nan 8.310 nan 0.000 0.453 73 C N 2.408 121.734 119.300 0.042 0.000 2.551 73 C HA 0.723 5.183 4.460 -0.001 0.000 0.284 73 C C 1.093 176.087 174.990 0.007 0.000 1.329 73 C CA -1.392 57.651 59.018 0.042 0.000 1.683 73 C CB -2.280 25.479 27.740 0.031 0.000 1.730 73 C HN 0.402 nan 8.230 nan 0.000 0.591 74 A N 2.221 125.035 122.820 -0.009 0.000 2.566 74 A HA 0.485 4.804 4.320 -0.001 0.000 0.245 74 A C 0.106 177.673 177.584 -0.029 0.000 1.056 74 A CA 1.161 53.177 52.037 -0.035 0.000 0.757 74 A CB -0.237 18.720 19.000 -0.072 0.000 0.979 74 A HN 1.051 nan 8.150 nan 0.000 0.508 75 M N 1.304 120.889 119.600 -0.025 0.000 2.949 75 M HA 0.421 4.900 4.480 -0.001 0.000 0.270 75 M C -0.933 175.369 176.300 0.003 0.000 1.221 75 M CA -0.922 54.370 55.300 -0.012 0.000 0.818 75 M CB 1.532 34.129 32.600 -0.005 0.000 1.635 75 M HN 0.450 nan 8.290 nan 0.000 0.492 76 N N 2.169 120.887 118.700 0.029 0.000 2.558 76 N HA 0.329 5.069 4.740 -0.001 0.000 0.233 76 N C -1.611 173.958 175.510 0.099 0.000 1.038 76 N CA -0.191 52.895 53.050 0.061 0.000 0.934 76 N CB 0.440 38.967 38.487 0.067 0.000 1.175 76 N HN 0.599 nan 8.380 nan 0.000 0.512 77 I N 2.890 123.502 120.570 0.070 0.000 2.336 77 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 77 I C 0.717 176.884 176.117 0.083 0.000 0.991 77 I CA -0.425 60.922 61.300 0.078 0.000 1.227 77 I CB 0.604 38.637 38.000 0.054 0.000 1.366 77 I HN 0.479 nan 8.210 nan 0.000 0.466 78 N N 5.525 124.287 118.700 0.104 0.000 2.708 78 N HA -0.248 4.492 4.740 -0.001 0.000 0.251 78 N C 1.105 176.661 175.510 0.075 0.000 1.017 78 N CA 1.097 54.199 53.050 0.087 0.000 0.742 78 N CB -0.637 37.881 38.487 0.052 0.000 0.943 78 N HN 1.164 nan 8.380 nan 0.000 0.539 79 G N -2.089 106.765 108.800 0.090 0.000 2.475 79 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.209 79 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.209 79 G C 0.323 175.253 174.900 0.050 0.000 1.127 79 G CA 0.354 45.489 45.100 0.058 0.000 0.681 79 G HN 0.830 nan 8.290 nan 0.000 0.517 80 G N 0.228 109.055 108.800 0.045 0.000 2.437 80 G HA2 0.522 4.482 3.960 -0.001 0.000 0.319 80 G HA3 0.522 4.482 3.960 -0.001 0.000 0.319 80 G C -0.609 174.308 174.900 0.028 0.000 1.158 80 G CA -0.337 44.784 45.100 0.034 0.000 0.899 80 G HN 0.323 nan 8.290 nan 0.000 0.502 81 N N 0.779 119.489 118.700 0.017 0.000 2.408 81 N HA 0.430 5.169 4.740 -0.001 0.000 0.257 81 N C 0.577 176.079 175.510 -0.013 0.000 1.064 81 N CA -0.157 52.893 53.050 -0.000 0.000 0.952 81 N CB 1.515 39.994 38.487 -0.013 0.000 1.093 81 N HN 0.704 nan 8.380 nan 0.000 0.490 82 T N -1.501 113.045 114.554 -0.013 0.000 2.591 82 T HA 0.599 4.948 4.350 -0.001 0.000 0.274 82 T C -0.245 174.441 174.700 -0.023 0.000 0.945 82 T CA -0.829 61.260 62.100 -0.019 0.000 1.087 82 T CB 0.610 69.472 68.868 -0.010 0.000 1.416 82 T HN 0.132 nan 8.240 nan 0.000 0.514 83 L N 1.219 122.430 121.223 -0.021 0.000 2.295 83 L HA 0.644 4.983 4.340 -0.001 0.000 0.285 83 L C 1.561 178.418 176.870 -0.022 0.000 1.035 83 L CA -1.067 53.760 54.840 -0.021 0.000 0.806 83 L CB 1.481 43.529 42.059 -0.019 0.000 1.214 83 L HN 0.988 nan 8.230 nan 0.000 0.426 84 A N 1.675 124.476 122.820 -0.033 0.000 2.067 84 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 84 A C 1.984 179.541 177.584 -0.046 0.000 1.158 84 A CA 1.476 53.482 52.037 -0.051 0.000 0.661 84 A CB -0.724 18.214 19.000 -0.103 0.000 0.801 84 A HN 0.978 nan 8.150 nan 0.000 0.452 85 C N -3.503 115.778 119.300 -0.032 0.000 2.618 85 C HA 0.242 4.702 4.460 -0.001 0.000 0.264 85 C C 1.985 176.966 174.990 -0.014 0.000 1.334 85 C CA 0.977 59.981 59.018 -0.023 0.000 1.731 85 C CB -1.186 26.547 27.740 -0.011 0.000 1.852 85 C HN 0.389 nan 8.230 nan 0.000 0.566 86 T N -0.326 114.221 114.554 -0.012 0.000 2.969 86 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 86 T C 0.630 175.328 174.700 -0.004 0.000 1.021 86 T CA 0.048 62.143 62.100 -0.008 0.000 1.003 86 T CB -0.094 68.768 68.868 -0.010 0.000 1.040 86 T HN 0.389 nan 8.240 nan 0.000 0.492 87 R N 3.881 124.380 120.500 -0.003 0.000 2.242 87 R HA 0.236 4.575 4.340 -0.001 0.000 0.334 87 R C -0.039 176.270 176.300 0.016 0.000 1.071 87 R CA -0.566 55.539 56.100 0.007 0.000 0.922 87 R CB 0.000 30.307 30.300 0.011 0.000 1.023 87 R HN 0.316 nan 8.270 nan 0.000 0.458 88 R N 4.493 125.004 120.500 0.019 0.000 2.594 88 R HA 0.252 4.592 4.340 -0.001 0.000 0.272 88 R C -0.098 176.229 176.300 0.046 0.000 1.074 88 R CA -0.547 55.570 56.100 0.028 0.000 1.105 88 R CB 0.408 30.720 30.300 0.020 0.000 1.008 88 R HN 0.461 nan 8.270 nan 0.000 0.472 89 I N 1.643 122.256 120.570 0.071 0.000 2.648 89 I HA -0.084 4.085 4.170 -0.001 0.000 0.284 89 I C 0.416 176.557 176.117 0.040 0.000 1.153 89 I CA -0.013 61.346 61.300 0.098 0.000 1.426 89 I CB 0.345 38.457 38.000 0.185 0.000 1.381 89 I HN 0.617 nan 8.210 nan 0.000 0.571 90 D N 4.680 125.085 120.400 0.008 0.000 2.342 90 D HA -0.014 4.625 4.640 -0.001 0.000 0.260 90 D C 1.413 177.696 176.300 -0.028 0.000 1.278 90 D CA -0.092 53.900 54.000 -0.014 0.000 0.910 90 D CB 0.844 41.628 40.800 -0.026 0.000 1.079 90 D HN 0.660 nan 8.370 nan 0.000 0.496 91 T N 1.067 115.615 114.554 -0.011 0.000 3.025 91 T HA -0.196 4.154 4.350 -0.001 0.000 0.270 91 T C 1.030 175.715 174.700 -0.024 0.000 1.126 91 T CA -0.085 62.008 62.100 -0.011 0.000 1.105 91 T CB -0.345 68.524 68.868 0.001 0.000 0.884 91 T HN 0.287 nan 8.240 nan 0.000 0.522 92 N N 1.527 120.209 118.700 -0.030 0.000 2.429 92 N HA 0.065 4.804 4.740 -0.001 0.000 0.271 92 N C 0.734 176.213 175.510 -0.052 0.000 1.272 92 N CA -0.186 52.844 53.050 -0.034 0.000 0.921 92 N CB 0.013 38.482 38.487 -0.029 0.000 1.128 92 N HN 0.375 nan 8.380 nan 0.000 0.481 93 L N 1.830 123.027 121.223 -0.043 0.000 2.395 93 L HA 0.010 4.349 4.340 -0.001 0.000 0.218 93 L C 1.050 177.888 176.870 -0.053 0.000 1.130 93 L CA 0.443 55.252 54.840 -0.052 0.000 0.826 93 L CB -0.098 41.942 42.059 -0.032 0.000 0.941 93 L HN 0.417 nan 8.230 nan 0.000 0.451 94 D N 0.409 120.784 120.400 -0.041 0.000 2.224 94 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 94 D C 0.812 177.087 176.300 -0.042 0.000 0.965 94 D CA 0.943 54.922 54.000 -0.034 0.000 0.852 94 D CB 0.111 40.897 40.800 -0.023 0.000 0.947 94 D HN 0.250 nan 8.370 nan 0.000 0.494 95 K N 0.232 120.600 120.400 -0.053 0.000 2.154 95 K HA 0.369 4.688 4.320 -0.001 0.000 0.264 95 K C -0.545 175.996 176.600 -0.099 0.000 1.008 95 K CA -0.448 55.803 56.287 -0.060 0.000 0.937 95 K CB 2.566 35.035 32.500 -0.053 0.000 1.002 95 K HN -0.208 nan 8.250 nan 0.000 0.469 96 V N 1.987 121.846 119.914 -0.092 0.000 2.378 96 V HA 0.173 4.293 4.120 -0.001 0.000 0.288 96 V C -0.697 175.319 176.094 -0.130 0.000 1.016 96 V CA -0.439 61.781 62.300 -0.133 0.000 0.840 96 V CB 1.595 33.370 31.823 -0.081 0.000 0.994 96 V HN 0.737 nan 8.190 nan 0.000 0.431 97 S N 6.830 122.383 115.700 -0.245 0.000 2.481 97 S HA 0.250 4.720 4.470 -0.001 0.000 0.282 97 S C -0.049 174.551 174.600 -0.000 0.000 1.243 97 S CA 0.041 58.158 58.200 -0.138 0.000 1.078 97 S CB -0.112 62.957 63.200 -0.219 0.000 0.916 97 S HN 0.731 nan 8.310 nan 0.000 0.495 98 K N 3.528 123.952 120.400 0.040 0.000 2.248 98 K HA 0.433 4.752 4.320 -0.001 0.000 0.281 98 K C -0.655 175.973 176.600 0.047 0.000 1.054 98 K CA -0.093 56.220 56.287 0.044 0.000 0.903 98 K CB 0.885 33.468 32.500 0.138 0.000 1.077 98 K HN 0.494 nan 8.250 nan 0.000 0.474 99 I N 3.961 124.491 120.570 -0.067 0.000 2.382 99 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 99 I C -0.883 175.110 176.117 -0.206 0.000 1.002 99 I CA -0.781 60.495 61.300 -0.040 0.000 1.135 99 I CB 0.766 38.776 38.000 0.018 0.000 1.288 99 I HN 0.496 nan 8.210 nan 0.000 0.448 100 Y N 6.311 126.629 120.300 0.031 0.000 2.598 100 Y HA 0.538 5.088 4.550 -0.001 0.000 0.340 100 Y C -2.338 173.496 175.900 -0.109 0.000 1.038 100 Y CA -2.390 55.681 58.100 -0.049 0.000 1.100 100 Y CB 1.690 40.089 38.460 -0.100 0.000 1.281 100 Y HN 0.341 nan 8.280 nan 0.000 0.488 101 P HA 0.148 nan 4.420 nan 0.000 0.276 101 P C -0.823 176.423 177.300 -0.091 0.000 1.252 101 P CA -0.496 62.553 63.100 -0.085 0.000 0.802 101 P CB 0.635 32.228 31.700 -0.179 0.000 1.035 102 L N 2.914 124.095 121.223 -0.070 0.000 2.700 102 L HA 0.008 4.347 4.340 -0.001 0.000 0.276 102 L C -1.655 175.150 176.870 -0.108 0.000 1.200 102 L CA -1.136 53.662 54.840 -0.070 0.000 0.951 102 L CB -0.810 41.203 42.059 -0.077 0.000 1.226 102 L HN 0.255 nan 8.230 nan 0.000 0.489 103 P HA -0.182 nan 4.420 nan 0.000 0.264 103 P C 0.155 177.277 177.300 -0.296 0.000 1.173 103 P CA 0.481 63.419 63.100 -0.269 0.000 0.761 103 P CB 0.199 31.762 31.700 -0.228 0.000 0.794 104 H N 1.449 120.172 119.070 -0.579 0.000 2.592 104 H HA -0.162 4.393 4.556 -0.001 0.000 0.323 104 H C -1.036 174.105 175.328 -0.311 0.000 1.117 104 H CA 0.773 56.503 56.048 -0.531 0.000 1.120 104 H CB -1.046 28.230 29.762 -0.809 0.000 1.561 104 H HN 0.338 nan 8.280 nan 0.000 0.409 105 M N 1.279 120.750 119.600 -0.215 0.000 2.501 105 M HA 0.167 4.647 4.480 -0.001 0.000 0.293 105 M C -0.152 176.022 176.300 -0.211 0.000 1.192 105 M CA -0.818 54.399 55.300 -0.139 0.000 0.886 105 M CB 1.718 34.299 32.600 -0.032 0.000 1.710 105 M HN 0.098 nan 8.290 nan 0.000 0.457 106 Y N 1.076 121.363 120.300 -0.023 0.000 2.569 106 Y HA 0.169 4.719 4.550 -0.001 0.000 0.332 106 Y C 0.525 176.427 175.900 0.002 0.000 1.120 106 Y CA -0.258 57.823 58.100 -0.031 0.000 1.416 106 Y CB 0.342 38.805 38.460 0.006 0.000 1.210 106 Y HN 0.244 nan 8.280 nan 0.000 0.528 107 V N 6.639 126.634 119.914 0.135 0.000 2.455 107 V HA -0.009 4.110 4.120 -0.001 0.000 0.273 107 V C 1.102 177.391 176.094 0.324 0.000 1.045 107 V CA 0.054 62.460 62.300 0.177 0.000 0.976 107 V CB 0.587 32.511 31.823 0.169 0.000 0.993 107 V HN 0.829 nan 8.190 nan 0.000 0.475 108 I N 3.075 123.829 120.570 0.306 0.000 2.233 108 I HA 0.056 4.226 4.170 -0.001 0.000 0.243 108 I C 1.081 177.426 176.117 0.381 0.000 1.093 108 I CA 1.097 62.586 61.300 0.315 0.000 1.380 108 I CB 0.071 38.185 38.000 0.190 0.000 1.067 108 I HN 0.552 nan 8.210 nan 0.000 0.413 109 K N 0.684 121.278 120.400 0.324 0.000 2.578 109 K HA 0.111 4.431 4.320 -0.001 0.000 0.263 109 K C -1.279 175.471 176.600 0.251 0.000 0.973 109 K CA -0.432 56.004 56.287 0.248 0.000 0.909 109 K CB 1.131 33.660 32.500 0.049 0.000 1.326 109 K HN 0.021 nan 8.250 nan 0.000 0.440 110 D N 1.212 121.803 120.400 0.319 0.000 3.685 110 D HA -0.285 4.354 4.640 -0.001 0.000 0.152 110 D C 0.653 177.152 176.300 0.332 0.000 0.966 110 D CA 1.962 56.147 54.000 0.308 0.000 1.085 110 D CB -0.459 40.463 40.800 0.204 0.000 0.521 110 D HN 0.577 nan 8.370 nan 0.000 0.543 111 L N 0.739 122.111 121.223 0.248 0.000 2.688 111 L HA 0.227 4.566 4.340 -0.001 0.000 0.234 111 L C 0.177 177.131 176.870 0.141 0.000 1.192 111 L CA -0.129 54.817 54.840 0.177 0.000 0.984 111 L CB 0.230 42.389 42.059 0.166 0.000 1.232 111 L HN -0.000 nan 8.230 nan 0.000 0.465 112 V N 1.691 121.698 119.914 0.154 0.000 2.294 112 V HA 0.316 4.436 4.120 -0.001 0.000 0.272 112 V C -2.119 174.049 176.094 0.123 0.000 1.027 112 V CA -1.527 60.850 62.300 0.127 0.000 0.823 112 V CB 0.714 32.609 31.823 0.120 0.000 1.030 112 V HN 0.043 nan 8.190 nan 0.000 0.457 113 P HA 0.235 nan 4.420 nan 0.000 0.286 113 P C -0.671 176.688 177.300 0.099 0.000 1.261 113 P CA -0.500 62.646 63.100 0.077 0.000 0.821 113 P CB 1.004 32.713 31.700 0.016 0.000 1.013 114 D N 2.247 122.728 120.400 0.136 0.000 2.342 114 D HA 0.067 4.706 4.640 -0.001 0.000 0.260 114 D C 0.551 176.924 176.300 0.122 0.000 1.278 114 D CA 0.114 54.204 54.000 0.150 0.000 0.910 114 D CB 0.076 40.985 40.800 0.180 0.000 1.079 114 D HN 0.255 nan 8.370 nan 0.000 0.496 115 L N 2.749 124.024 121.223 0.088 0.000 2.628 115 L HA 0.041 4.380 4.340 -0.001 0.000 0.229 115 L C 2.252 179.109 176.870 -0.021 0.000 1.137 115 L CA -0.199 54.608 54.840 -0.056 0.000 0.909 115 L CB 0.064 41.947 42.059 -0.293 0.000 1.137 115 L HN 0.233 nan 8.230 nan 0.000 0.470 116 S N 0.865 116.671 115.700 0.176 0.000 2.372 116 S HA -0.278 4.191 4.470 -0.001 0.000 0.227 116 S C 1.778 176.508 174.600 0.215 0.000 1.044 116 S CA 2.345 60.699 58.200 0.257 0.000 1.050 116 S CB -0.323 62.992 63.200 0.191 0.000 0.901 116 S HN 0.575 nan 8.310 nan 0.000 0.447 117 N N 0.415 119.220 118.700 0.175 0.000 2.188 117 N HA -0.061 4.678 4.740 -0.001 0.000 0.184 117 N C 1.480 177.097 175.510 0.179 0.000 1.018 117 N CA 0.962 54.111 53.050 0.165 0.000 0.858 117 N CB -0.372 38.212 38.487 0.162 0.000 0.989 117 N HN 0.345 nan 8.380 nan 0.000 0.426 118 F N 0.262 120.215 119.950 0.005 0.000 2.095 118 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 118 F C 1.408 177.203 175.800 -0.008 0.000 1.104 118 F CA 1.602 59.568 58.000 -0.056 0.000 1.232 118 F CB -0.632 38.200 39.000 -0.280 0.000 0.987 118 F HN 0.101 nan 8.300 nan 0.000 0.475 119 Y N 0.175 120.538 120.300 0.104 0.000 2.293 119 Y HA 0.024 4.573 4.550 -0.001 0.000 0.291 119 Y C 2.581 178.519 175.900 0.063 0.000 1.137 119 Y CA 0.745 58.874 58.100 0.049 0.000 1.202 119 Y CB -1.563 36.989 38.460 0.153 0.000 0.990 119 Y HN 0.159 nan 8.280 nan 0.000 0.537 120 A N 0.029 122.975 122.820 0.209 0.000 1.930 120 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 120 A C 2.132 179.753 177.584 0.061 0.000 1.175 120 A CA 1.592 53.705 52.037 0.126 0.000 0.627 120 A CB -0.653 18.414 19.000 0.112 0.000 0.815 120 A HN 0.513 nan 8.150 nan 0.000 0.443 121 Q N -1.909 117.911 119.800 0.034 0.000 2.084 121 Q HA -0.223 4.116 4.340 -0.001 0.000 0.202 121 Q C 2.021 178.008 176.000 -0.021 0.000 0.978 121 Q CA 1.811 57.609 55.803 -0.008 0.000 0.844 121 Q CB -0.397 28.331 28.738 -0.017 0.000 0.898 121 Q HN 0.816 nan 8.270 nan 0.000 0.426 122 Y N 1.792 121.977 120.300 -0.192 0.000 2.165 122 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 122 Y C 2.232 178.089 175.900 -0.071 0.000 1.155 122 Y CA 1.750 59.753 58.100 -0.161 0.000 1.164 122 Y CB -0.108 38.240 38.460 -0.186 0.000 0.978 122 Y HN -0.092 nan 8.280 nan 0.000 0.513 123 K N -0.098 120.242 120.400 -0.101 0.000 2.097 123 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 123 K C 2.137 178.640 176.600 -0.161 0.000 1.049 123 K CA 1.602 57.794 56.287 -0.158 0.000 0.933 123 K CB -0.363 32.124 32.500 -0.021 0.000 0.717 123 K HN 0.472 nan 8.250 nan 0.000 0.442 124 S N 0.637 116.274 115.700 -0.104 0.000 2.547 124 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 124 S C 1.682 176.205 174.600 -0.129 0.000 0.980 124 S CA 0.866 59.014 58.200 -0.087 0.000 0.941 124 S CB -0.670 62.504 63.200 -0.042 0.000 0.763 124 S HN 0.559 nan 8.310 nan 0.000 0.532 125 I N -2.211 118.241 120.570 -0.197 0.000 4.018 125 I HA 0.384 4.553 4.170 -0.001 0.000 0.337 125 I C -0.442 175.445 176.117 -0.384 0.000 1.327 125 I CA -0.416 60.753 61.300 -0.217 0.000 1.100 125 I CB -0.414 37.499 38.000 -0.144 0.000 1.025 125 I HN 0.045 nan 8.210 nan 0.000 0.396 126 E N 2.338 122.233 120.200 -0.508 0.000 2.414 126 E HA -0.122 4.227 4.350 -0.001 0.000 0.173 126 E C -2.121 173.695 176.600 -1.308 0.000 1.551 126 E CA 0.070 55.892 56.400 -0.962 0.000 0.661 126 E CB -0.975 28.120 29.700 -1.009 0.000 1.108 126 E HN 0.445 nan 8.360 nan 0.000 0.365 127 P HA 0.009 nan 4.420 nan 0.000 0.226 127 P C -1.116 175.650 177.300 -0.889 0.000 1.783 127 P CA 0.560 63.188 63.100 -0.785 0.000 0.980 127 P CB -0.721 30.777 31.700 -0.337 0.000 1.967 128 Y N -2.036 117.407 120.300 -1.429 0.000 2.625 128 Y HA 0.426 4.975 4.550 -0.001 0.000 0.338 128 Y C -0.623 174.477 175.900 -1.332 0.000 1.123 128 Y CA -2.030 55.350 58.100 -1.200 0.000 1.046 128 Y CB 0.611 38.760 38.460 -0.520 0.000 1.299 128 Y HN -0.232 nan 8.280 nan 0.000 0.464 129 L N 2.950 123.881 121.223 -0.487 0.000 2.453 129 L HA 0.271 4.611 4.340 -0.001 0.000 0.272 129 L C -0.636 176.194 176.870 -0.068 0.000 1.182 129 L CA 0.130 54.895 54.840 -0.125 0.000 0.858 129 L CB 0.707 42.872 42.059 0.178 0.000 1.120 129 L HN 0.766 nan 8.230 nan 0.000 0.474 130 K N 5.371 125.726 120.400 -0.075 0.000 2.502 130 K HA 0.418 4.737 4.320 -0.001 0.000 0.254 130 K C -1.088 175.604 176.600 0.153 0.000 0.947 130 K CA -0.914 55.318 56.287 -0.091 0.000 0.834 130 K CB 2.316 34.507 32.500 -0.516 0.000 1.112 130 K HN 0.399 nan 8.250 nan 0.000 0.427 131 K N 2.228 122.723 120.400 0.157 0.000 2.259 131 K HA 0.304 4.623 4.320 -0.001 0.000 0.252 131 K C 0.656 177.409 176.600 0.256 0.000 0.936 131 K CA -0.787 55.598 56.287 0.163 0.000 0.810 131 K CB 1.878 34.401 32.500 0.038 0.000 1.143 131 K HN 0.264 nan 8.250 nan 0.000 0.427 132 K N 0.647 121.145 120.400 0.163 0.000 2.211 132 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 132 K C 0.090 176.738 176.600 0.080 0.000 1.050 132 K CA 1.210 57.556 56.287 0.099 0.000 0.945 132 K CB 0.104 32.578 32.500 -0.044 0.000 0.732 132 K HN 0.560 nan 8.250 nan 0.000 0.451 133 D N 0.790 121.227 120.400 0.062 0.000 2.412 133 D HA 0.078 4.718 4.640 -0.001 0.000 0.276 133 D C -0.571 175.770 176.300 0.068 0.000 1.196 133 D CA -0.062 53.970 54.000 0.054 0.000 0.905 133 D CB 0.459 41.280 40.800 0.035 0.000 1.081 133 D HN -0.086 nan 8.370 nan 0.000 0.502 134 E N 0.649 120.894 120.200 0.074 0.000 2.321 134 E HA 0.005 4.354 4.350 -0.001 0.000 0.189 134 E C 0.796 177.433 176.600 0.062 0.000 1.125 134 E CA 0.002 56.450 56.400 0.079 0.000 1.005 134 E CB 0.195 29.934 29.700 0.064 0.000 1.140 134 E HN 0.388 nan 8.360 nan 0.000 0.457 135 S N -0.379 115.355 115.700 0.056 0.000 2.605 135 S HA 0.082 4.552 4.470 -0.001 0.000 0.217 135 S C 1.255 175.882 174.600 0.044 0.000 0.958 135 S CA -0.217 58.008 58.200 0.041 0.000 0.919 135 S CB 0.404 63.623 63.200 0.032 0.000 0.780 135 S HN 0.101 nan 8.310 nan 0.000 0.507 136 Q N 1.240 121.080 119.800 0.067 0.000 2.140 136 Q HA 0.186 4.525 4.340 -0.001 0.000 0.227 136 Q C -0.066 175.974 176.000 0.068 0.000 0.798 136 Q CA 0.071 55.915 55.803 0.068 0.000 0.987 136 Q CB 0.750 29.542 28.738 0.089 0.000 1.161 136 Q HN 0.938 nan 8.270 nan 0.000 0.480 137 E N -0.444 119.802 120.200 0.078 0.000 2.404 137 E HA 0.334 4.683 4.350 -0.001 0.000 0.261 137 E C 0.629 177.217 176.600 -0.021 0.000 1.074 137 E CA 0.440 56.870 56.400 0.050 0.000 0.917 137 E CB 0.346 30.102 29.700 0.092 0.000 0.965 137 E HN 0.156 nan 8.360 nan 0.000 0.433 138 G N 2.199 110.951 108.800 -0.079 0.000 2.143 138 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.248 138 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.248 138 G C 0.518 175.374 174.900 -0.073 0.000 0.991 138 G CA 0.849 45.903 45.100 -0.076 0.000 0.689 138 G HN 0.733 nan 8.290 nan 0.000 0.522 139 K N -2.574 117.774 120.400 -0.086 0.000 2.550 139 K HA 0.338 4.657 4.320 -0.001 0.000 0.205 139 K C 0.301 176.855 176.600 -0.076 0.000 1.429 139 K CA -0.277 55.972 56.287 -0.063 0.000 0.997 139 K CB 0.510 32.990 32.500 -0.033 0.000 1.328 139 K HN 0.181 nan 8.250 nan 0.000 0.546 140 Q N 2.627 122.359 119.800 -0.114 0.000 2.337 140 Q HA 0.173 4.512 4.340 -0.001 0.000 0.270 140 Q C -1.199 174.667 176.000 -0.224 0.000 1.043 140 Q CA -0.381 55.357 55.803 -0.109 0.000 0.794 140 Q CB 2.252 30.968 28.738 -0.036 0.000 1.281 140 Q HN 0.369 nan 8.270 nan 0.000 0.446 141 Q N 1.814 121.518 119.800 -0.159 0.000 2.300 141 Q HA 0.167 4.506 4.340 -0.001 0.000 0.280 141 Q C -0.751 175.194 176.000 -0.090 0.000 1.033 141 Q CA 0.288 55.986 55.803 -0.175 0.000 0.903 141 Q CB 0.095 28.785 28.738 -0.080 0.000 1.195 141 Q HN 0.448 nan 8.270 nan 0.000 0.386 142 Y N 1.868 122.176 120.300 0.013 0.000 2.411 142 Y HA 0.124 4.674 4.550 -0.001 0.000 0.333 142 Y C 0.356 176.261 175.900 0.008 0.000 1.186 142 Y CA -0.927 57.182 58.100 0.015 0.000 1.381 142 Y CB 0.660 39.135 38.460 0.025 0.000 1.273 142 Y HN 0.468 nan 8.280 nan 0.000 0.546 143 L N 4.012 125.346 121.223 0.184 0.000 2.278 143 L HA 0.251 4.590 4.340 -0.001 0.000 0.287 143 L C -0.223 176.690 176.870 0.071 0.000 1.072 143 L CA -0.011 54.885 54.840 0.093 0.000 0.819 143 L CB 0.722 42.819 42.059 0.064 0.000 1.176 143 L HN 0.594 nan 8.230 nan 0.000 0.435 144 Q N 2.851 122.681 119.800 0.050 0.000 2.310 144 Q HA 0.314 4.654 4.340 -0.001 0.000 0.270 144 Q C -0.451 175.554 176.000 0.009 0.000 1.025 144 Q CA -0.582 55.236 55.803 0.025 0.000 0.772 144 Q CB 2.118 30.868 28.738 0.020 0.000 1.253 144 Q HN 0.753 nan 8.270 nan 0.000 0.450 145 S N 2.991 118.693 115.700 0.004 0.000 2.585 145 S HA 0.095 4.564 4.470 -0.001 0.000 0.273 145 S C 1.199 175.795 174.600 -0.007 0.000 1.339 145 S CA -0.553 57.648 58.200 0.000 0.000 1.028 145 S CB 0.731 63.931 63.200 0.001 0.000 0.906 145 S HN 0.865 nan 8.310 nan 0.000 0.528 146 I N 0.848 121.415 120.570 -0.006 0.000 2.194 146 I HA -0.224 3.945 4.170 -0.001 0.000 0.246 146 I C 2.572 178.684 176.117 -0.009 0.000 1.093 146 I CA 2.031 63.326 61.300 -0.009 0.000 1.355 146 I CB -0.231 37.766 38.000 -0.005 0.000 1.046 146 I HN 0.985 nan 8.210 nan 0.000 0.413 147 E N 0.445 120.641 120.200 -0.006 0.000 2.106 147 E HA -0.254 4.096 4.350 -0.001 0.000 0.192 147 E C 1.955 178.549 176.600 -0.009 0.000 0.984 147 E CA 1.215 57.612 56.400 -0.004 0.000 0.806 147 E CB -0.015 29.684 29.700 -0.001 0.000 0.750 147 E HN 0.619 nan 8.360 nan 0.000 0.458 148 E N -0.104 120.088 120.200 -0.013 0.000 2.268 148 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 148 E C 2.049 178.627 176.600 -0.035 0.000 0.995 148 E CA 0.554 56.941 56.400 -0.022 0.000 0.836 148 E CB 0.084 29.773 29.700 -0.019 0.000 0.763 148 E HN -0.024 nan 8.360 nan 0.000 0.491 149 R N 1.454 121.933 120.500 -0.034 0.000 2.140 149 R HA -0.037 4.303 4.340 -0.001 0.000 0.213 149 R C 1.542 177.818 176.300 -0.040 0.000 1.059 149 R CA 1.134 57.202 56.100 -0.052 0.000 1.000 149 R CB 0.038 30.305 30.300 -0.055 0.000 0.910 149 R HN 0.080 nan 8.270 nan 0.000 0.455 150 E N 0.281 120.471 120.200 -0.016 0.000 2.209 150 E HA -0.216 4.133 4.350 -0.001 0.000 0.196 150 E C 1.490 178.096 176.600 0.011 0.000 0.993 150 E CA 1.125 57.528 56.400 0.006 0.000 0.819 150 E CB -0.065 29.641 29.700 0.009 0.000 0.745 150 E HN 0.232 nan 8.360 nan 0.000 0.477 151 K N 0.705 121.099 120.400 -0.010 0.000 2.442 151 K HA -0.064 4.256 4.320 -0.001 0.000 0.198 151 K C 1.547 178.128 176.600 -0.032 0.000 1.042 151 K CA 0.502 56.779 56.287 -0.018 0.000 0.958 151 K CB 0.169 32.645 32.500 -0.039 0.000 0.766 151 K HN 0.097 nan 8.250 nan 0.000 0.474 152 L N 0.189 121.398 121.223 -0.024 0.000 2.585 152 L HA 0.099 4.439 4.340 -0.001 0.000 0.226 152 L C 0.004 176.971 176.870 0.160 0.000 1.113 152 L CA -0.361 54.476 54.840 -0.005 0.000 0.876 152 L CB 0.057 42.069 42.059 -0.079 0.000 1.072 152 L HN 0.046 nan 8.230 nan 0.000 0.468 153 D N 0.834 121.328 120.400 0.156 0.000 2.399 153 D HA 0.217 4.856 4.640 -0.001 0.000 0.241 153 D C 1.270 177.605 176.300 0.058 0.000 1.133 153 D CA 1.295 55.406 54.000 0.184 0.000 0.890 153 D CB 1.136 42.014 40.800 0.130 0.000 1.201 153 D HN 0.220 nan 8.370 nan 0.000 0.432 154 G N 0.848 109.625 108.800 -0.038 0.000 2.189 154 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.267 154 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.267 154 G C 0.812 175.681 174.900 -0.052 0.000 0.975 154 G CA 0.773 45.837 45.100 -0.060 0.000 0.644 154 G HN 0.476 nan 8.290 nan 0.000 0.537 155 L N -2.008 119.188 121.223 -0.046 0.000 2.641 155 L HA 0.215 4.555 4.340 -0.001 0.000 0.207 155 L C 2.328 179.168 176.870 -0.049 0.000 1.049 155 L CA 0.623 55.452 54.840 -0.018 0.000 0.866 155 L CB -0.644 41.421 42.059 0.010 0.000 1.264 155 L HN 0.284 nan 8.230 nan 0.000 0.483 156 Y N 0.847 121.093 120.300 -0.090 0.000 2.421 156 Y HA -0.013 4.536 4.550 -0.001 0.000 0.292 156 Y C 1.852 177.725 175.900 -0.045 0.000 1.136 156 Y CA 0.768 58.811 58.100 -0.096 0.000 1.255 156 Y CB -0.720 37.672 38.460 -0.115 0.000 0.991 156 Y HN 0.089 nan 8.280 nan 0.000 0.552 157 E N 0.603 120.383 120.200 -0.699 0.000 2.338 157 E HA -0.062 4.287 4.350 -0.001 0.000 0.197 157 E C 0.997 177.470 176.600 -0.212 0.000 1.007 157 E CA 0.606 56.677 56.400 -0.548 0.000 0.849 157 E CB -0.376 28.995 29.700 -0.550 0.000 0.774 157 E HN 0.475 nan 8.360 nan 0.000 0.506 158 C N 0.575 119.791 119.300 -0.139 0.000 2.550 158 C HA -0.092 4.368 4.460 -0.001 0.000 0.406 158 C C 1.401 176.368 174.990 -0.038 0.000 1.366 158 C CA -0.099 58.879 59.018 -0.067 0.000 1.712 158 C CB -0.287 27.433 27.740 -0.032 0.000 2.613 158 C HN 0.372 nan 8.230 nan 0.000 0.608 159 I N 5.049 125.603 120.570 -0.027 0.000 4.154 159 I HA 0.279 4.449 4.170 -0.001 0.000 0.334 159 I C 1.222 177.348 176.117 0.014 0.000 1.371 159 I CA 0.145 61.440 61.300 -0.008 0.000 1.110 159 I CB -0.777 37.215 38.000 -0.014 0.000 1.085 159 I HN 0.870 nan 8.210 nan 0.000 0.398 160 L N 0.485 121.720 121.223 0.020 0.000 3.678 160 L HA -0.304 4.036 4.340 -0.001 0.000 0.425 160 L C 1.797 178.717 176.870 0.083 0.000 1.240 160 L CA 0.373 55.279 54.840 0.110 0.000 0.876 160 L CB -2.304 39.807 42.059 0.088 0.000 1.766 160 L HN 0.466 nan 8.230 nan 0.000 0.917 161 C N -2.007 117.278 119.300 -0.025 0.000 2.468 161 C HA 0.523 4.983 4.460 -0.001 0.000 0.277 161 C C 2.053 176.875 174.990 -0.280 0.000 1.400 161 C CA 0.258 59.216 59.018 -0.099 0.000 1.770 161 C CB -0.230 27.466 27.740 -0.073 0.000 1.905 161 C HN 1.642 nan 8.230 nan 0.000 0.519 162 A N -1.261 121.314 122.820 -0.408 0.000 2.945 162 A HA -0.244 4.075 4.320 -0.001 0.000 0.251 162 A C 1.275 178.607 177.584 -0.421 0.000 1.355 162 A CA 0.895 52.463 52.037 -0.782 0.000 0.905 162 A CB -2.535 15.550 19.000 -1.525 0.000 1.104 162 A HN 0.796 nan 8.150 nan 0.000 0.733 163 C N -0.957 118.201 119.300 -0.237 0.000 2.476 163 C HA -0.141 4.319 4.460 -0.001 0.000 0.278 163 C C 2.957 177.868 174.990 -0.133 0.000 1.274 163 C CA 1.470 60.399 59.018 -0.149 0.000 1.713 163 C CB -1.512 26.170 27.740 -0.096 0.000 2.039 163 C HN 1.209 nan 8.230 nan 0.000 0.484 164 C N -0.128 119.091 119.300 -0.135 0.000 2.436 164 C HA -0.080 4.380 4.460 -0.001 0.000 0.277 164 C C 2.821 177.704 174.990 -0.178 0.000 1.241 164 C CA 1.351 60.293 59.018 -0.126 0.000 1.721 164 C CB -1.665 26.014 27.740 -0.102 0.000 2.043 164 C HN 0.543 nan 8.230 nan 0.000 0.472 165 S N 0.994 116.536 115.700 -0.263 0.000 2.400 165 S HA -0.134 4.336 4.470 -0.001 0.000 0.232 165 S C 1.848 176.218 174.600 -0.382 0.000 1.025 165 S CA 2.061 59.972 58.200 -0.481 0.000 0.993 165 S CB -0.632 62.093 63.200 -0.792 0.000 0.808 165 S HN 0.816 nan 8.310 nan 0.000 0.478 166 T N 1.083 115.518 114.554 -0.199 0.000 3.081 166 T HA 0.035 4.384 4.350 -0.001 0.000 0.255 166 T C 1.766 176.627 174.700 0.268 0.000 1.113 166 T CA 0.886 63.033 62.100 0.078 0.000 1.082 166 T CB -0.038 68.820 68.868 -0.016 0.000 0.939 166 T HN 0.540 nan 8.240 nan 0.000 0.506 167 S N -0.306 115.417 115.700 0.037 0.000 2.577 167 S HA 0.152 4.622 4.470 -0.001 0.000 0.219 167 S C 0.622 175.018 174.600 -0.339 0.000 0.962 167 S CA -0.741 57.464 58.200 0.008 0.000 0.921 167 S CB -0.681 62.498 63.200 -0.036 0.000 0.789 167 S HN 0.437 nan 8.310 nan 0.000 0.497 168 C N 3.017 122.018 119.300 -0.498 0.000 2.264 168 C HA 0.637 5.096 4.460 -0.001 0.000 0.324 168 C C -1.520 172.727 174.990 -1.238 0.000 1.267 168 C CA -1.984 56.655 59.018 -0.632 0.000 1.618 168 C CB 0.823 28.419 27.740 -0.240 0.000 2.278 168 C HN 0.303 nan 8.230 nan 0.000 0.499 169 P HA -0.094 nan 4.420 nan 0.000 0.218 169 P C 1.734 178.446 177.300 -0.981 0.000 1.148 169 P CA 1.406 63.642 63.100 -1.440 0.000 0.822 169 P CB 0.209 31.476 31.700 -0.721 0.000 0.784 170 S N -2.112 113.322 115.700 -0.444 0.000 2.402 170 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 170 S C 1.707 176.289 174.600 -0.030 0.000 1.021 170 S CA 0.752 58.838 58.200 -0.190 0.000 0.974 170 S CB -0.973 62.047 63.200 -0.300 0.000 0.800 170 S HN 0.186 nan 8.310 nan 0.000 0.484 171 Y N 0.302 120.541 120.300 -0.101 0.000 2.516 171 Y HA -0.057 4.492 4.550 -0.001 0.000 0.291 171 Y C 1.532 177.377 175.900 -0.092 0.000 1.131 171 Y CA 0.678 58.806 58.100 0.047 0.000 1.281 171 Y CB -0.008 38.471 38.460 0.031 0.000 1.013 171 Y HN 0.288 nan 8.280 nan 0.000 0.554 172 W N -0.708 120.289 121.300 -0.504 0.000 2.418 172 W HA -0.123 4.537 4.660 -0.001 0.000 0.319 172 W C 2.008 178.040 176.519 -0.812 0.000 1.183 172 W CA 0.704 57.398 57.345 -1.085 0.000 1.327 172 W CB -1.688 26.933 29.460 -1.398 0.000 1.163 172 W HN 0.158 nan 8.180 nan 0.000 0.479 173 W N -0.062 121.236 121.300 -0.002 0.000 2.425 173 W HA -0.115 4.545 4.660 -0.001 0.000 0.277 173 W C 0.676 177.216 176.519 0.036 0.000 1.231 173 W CA 0.644 58.011 57.345 0.037 0.000 1.248 173 W CB -0.778 28.728 29.460 0.077 0.000 1.117 173 W HN -0.087 nan 8.180 nan 0.000 0.568 174 N N -0.954 117.854 118.700 0.180 0.000 2.536 174 N HA 0.131 4.870 4.740 -0.001 0.000 0.286 174 N C 1.258 176.785 175.510 0.029 0.000 1.577 174 N CA 0.094 53.246 53.050 0.171 0.000 0.883 174 N CB 0.709 39.386 38.487 0.317 0.000 1.390 174 N HN 0.020 nan 8.380 nan 0.000 0.491 175 G N 0.872 109.549 108.800 -0.205 0.000 2.501 175 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.220 175 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.220 175 G C 1.311 176.021 174.900 -0.315 0.000 1.114 175 G CA 1.234 45.968 45.100 -0.610 0.000 0.757 175 G HN 0.456 nan 8.290 nan 0.000 0.559 176 D N 0.978 121.315 120.400 -0.105 0.000 2.110 176 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 176 D C 1.980 178.258 176.300 -0.036 0.000 0.975 176 D CA 0.955 54.927 54.000 -0.047 0.000 0.839 176 D CB -0.453 40.333 40.800 -0.023 0.000 0.996 176 D HN 0.330 nan 8.370 nan 0.000 0.464 177 K N -1.488 118.895 120.400 -0.030 0.000 2.352 177 K HA 0.051 4.371 4.320 -0.001 0.000 0.194 177 K C -0.081 176.641 176.600 0.204 0.000 1.038 177 K CA -0.222 56.054 56.287 -0.018 0.000 1.023 177 K CB 0.425 32.705 32.500 -0.367 0.000 0.840 177 K HN 0.137 nan 8.250 nan 0.000 0.519 178 Y N 1.076 121.438 120.300 0.103 0.000 2.341 178 Y HA 0.190 4.739 4.550 -0.001 0.000 0.337 178 Y C 0.637 176.640 175.900 0.171 0.000 1.014 178 Y CA -1.054 57.140 58.100 0.156 0.000 1.111 178 Y CB 0.749 39.313 38.460 0.174 0.000 1.194 178 Y HN -0.161 nan 8.280 nan 0.000 0.462 179 L N 5.150 126.156 121.223 -0.362 0.000 2.217 179 L HA 0.172 4.512 4.340 -0.001 0.000 0.211 179 L C 1.192 177.835 176.870 -0.378 0.000 1.107 179 L CA 0.810 55.492 54.840 -0.265 0.000 0.783 179 L CB -0.903 41.061 42.059 -0.159 0.000 0.919 179 L HN 1.033 nan 8.230 nan 0.000 0.442 180 G N -0.119 108.035 108.800 -1.078 0.000 2.755 180 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.686 180 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.686 180 G C -1.969 172.738 174.900 -0.322 0.000 1.427 180 G CA -0.377 44.336 45.100 -0.644 0.000 0.873 180 G HN 0.009 nan 8.290 nan 0.000 0.580 181 P HA -0.187 nan 4.420 nan 0.000 0.216 181 P C 2.127 179.385 177.300 -0.070 0.000 1.153 181 P CA 2.948 65.995 63.100 -0.089 0.000 0.858 181 P CB -0.162 31.493 31.700 -0.075 0.000 0.789 182 A N 0.177 122.961 122.820 -0.060 0.000 1.849 182 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 182 A C 2.546 180.126 177.584 -0.007 0.000 1.202 182 A CA 2.725 54.772 52.037 0.017 0.000 0.629 182 A CB -1.741 17.385 19.000 0.211 0.000 0.834 182 A HN 0.076 nan 8.150 nan 0.000 0.447 183 V N 0.030 119.903 119.914 -0.068 0.000 2.343 183 V HA -0.251 3.868 4.120 -0.001 0.000 0.247 183 V C 2.575 178.677 176.094 0.013 0.000 1.051 183 V CA 1.913 64.195 62.300 -0.030 0.000 1.036 183 V CB -0.854 30.907 31.823 -0.104 0.000 0.654 183 V HN 0.534 nan 8.190 nan 0.000 0.451 184 L N -1.106 120.093 121.223 -0.040 0.000 2.083 184 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 184 L C 2.522 179.418 176.870 0.043 0.000 1.083 184 L CA 1.847 56.675 54.840 -0.020 0.000 0.752 184 L CB -0.403 41.620 42.059 -0.061 0.000 0.899 184 L HN 0.337 nan 8.230 nan 0.000 0.433 185 M N -1.023 118.604 119.600 0.044 0.000 2.213 185 M HA -0.215 4.265 4.480 -0.001 0.000 0.263 185 M C 2.171 178.556 176.300 0.141 0.000 1.062 185 M CA 1.471 56.827 55.300 0.094 0.000 1.105 185 M CB 0.029 32.660 32.600 0.051 0.000 1.385 185 M HN 0.257 nan 8.290 nan 0.000 0.417 186 Q N -0.412 119.471 119.800 0.138 0.000 2.187 186 Q HA 0.035 4.375 4.340 -0.001 0.000 0.199 186 Q C 2.063 178.207 176.000 0.240 0.000 0.957 186 Q CA 1.481 57.398 55.803 0.190 0.000 0.857 186 Q CB -0.539 28.403 28.738 0.341 0.000 0.929 186 Q HN 0.613 nan 8.270 nan 0.000 0.453 187 A N -0.006 122.927 122.820 0.187 0.000 1.933 187 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 187 A C 1.976 179.666 177.584 0.177 0.000 1.175 187 A CA 1.339 53.472 52.037 0.160 0.000 0.628 187 A CB -0.752 18.293 19.000 0.075 0.000 0.814 187 A HN 0.385 nan 8.150 nan 0.000 0.444 188 Y N 0.327 120.645 120.300 0.030 0.000 2.200 188 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 188 Y C 2.489 178.383 175.900 -0.009 0.000 1.137 188 Y CA 1.836 59.938 58.100 0.004 0.000 1.163 188 Y CB -0.375 38.076 38.460 -0.015 0.000 0.988 188 Y HN 0.258 nan 8.280 nan 0.000 0.518 189 R N -0.374 120.062 120.500 -0.107 0.000 2.119 189 R HA -0.256 4.084 4.340 -0.001 0.000 0.246 189 R C 1.749 177.804 176.300 -0.407 0.000 1.146 189 R CA 2.455 58.366 56.100 -0.315 0.000 0.962 189 R CB -0.998 29.116 30.300 -0.310 0.000 0.863 189 R HN 0.556 nan 8.270 nan 0.000 0.442 190 W N -0.420 120.816 121.300 -0.106 0.000 2.863 190 W HA 0.134 4.794 4.660 -0.001 0.000 0.258 190 W C 2.252 178.700 176.519 -0.119 0.000 1.298 190 W CA -0.116 57.166 57.345 -0.104 0.000 1.451 190 W CB -0.054 29.340 29.460 -0.111 0.000 1.107 190 W HN 0.026 nan 8.180 nan 0.000 0.641 191 M N 0.430 120.052 119.600 0.035 0.000 2.086 191 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 191 M C 1.836 178.079 176.300 -0.094 0.000 1.067 191 M CA 1.369 56.655 55.300 -0.023 0.000 1.116 191 M CB -0.449 32.141 32.600 -0.017 0.000 1.348 191 M HN -0.060 nan 8.290 nan 0.000 0.407 192 I N -1.916 118.505 120.570 -0.249 0.000 3.891 192 I HA 0.167 4.337 4.170 -0.001 0.000 0.331 192 I C -0.138 175.879 176.117 -0.166 0.000 1.406 192 I CA 0.172 61.336 61.300 -0.227 0.000 1.139 192 I CB -1.231 36.560 38.000 -0.347 0.000 1.056 192 I HN -0.032 nan 8.210 nan 0.000 0.399 193 D N 2.302 122.630 120.400 -0.120 0.000 2.338 193 D HA 0.030 4.669 4.640 -0.001 0.000 0.255 193 D C 1.477 177.765 176.300 -0.019 0.000 1.237 193 D CA 0.448 54.401 54.000 -0.079 0.000 0.883 193 D CB 1.488 42.258 40.800 -0.050 0.000 1.087 193 D HN 0.408 nan 8.370 nan 0.000 0.485 194 S N 4.059 119.739 115.700 -0.032 0.000 2.465 194 S HA -0.168 4.301 4.470 -0.001 0.000 0.241 194 S C 1.475 176.064 174.600 -0.017 0.000 1.000 194 S CA 0.659 58.846 58.200 -0.021 0.000 0.964 194 S CB -0.024 63.162 63.200 -0.022 0.000 0.763 194 S HN 0.525 nan 8.310 nan 0.000 0.512 195 R N 0.782 121.280 120.500 -0.003 0.000 2.275 195 R HA 0.243 4.582 4.340 -0.001 0.000 0.199 195 R C 0.060 176.343 176.300 -0.029 0.000 0.989 195 R CA 0.562 56.638 56.100 -0.039 0.000 1.016 195 R CB -0.249 30.060 30.300 0.015 0.000 0.918 195 R HN 0.475 nan 8.270 nan 0.000 0.473 196 D N 0.039 120.470 120.400 0.052 0.000 2.302 196 D HA 0.026 4.665 4.640 -0.001 0.000 0.248 196 D C 0.047 176.390 176.300 0.071 0.000 1.094 196 D CA -0.041 54.020 54.000 0.100 0.000 0.897 196 D CB 1.108 42.012 40.800 0.173 0.000 1.200 196 D HN -0.137 nan 8.370 nan 0.000 0.429 197 D N 1.865 122.343 120.400 0.130 0.000 2.441 197 D HA 0.058 4.698 4.640 -0.001 0.000 0.210 197 D C 0.179 176.479 176.300 -0.001 0.000 1.102 197 D CA 0.088 54.122 54.000 0.056 0.000 0.840 197 D CB 0.180 40.995 40.800 0.026 0.000 0.990 197 D HN 0.346 nan 8.370 nan 0.000 0.505 198 F N 0.748 120.676 119.950 -0.037 0.000 2.730 198 F HA 0.158 4.685 4.527 -0.001 0.000 0.295 198 F C 1.833 177.601 175.800 -0.052 0.000 1.143 198 F CA 0.038 58.010 58.000 -0.046 0.000 1.367 198 F CB 0.158 39.117 39.000 -0.067 0.000 0.970 198 F HN -0.223 nan 8.300 nan 0.000 0.514 199 T N -0.907 113.680 114.554 0.054 0.000 2.746 199 T HA -0.245 4.104 4.350 -0.001 0.000 0.267 199 T C 2.031 176.693 174.700 -0.064 0.000 1.039 199 T CA 1.751 63.855 62.100 0.006 0.000 1.142 199 T CB -0.095 68.771 68.868 -0.002 0.000 0.866 199 T HN 0.457 nan 8.240 nan 0.000 0.444 200 E N 1.025 121.187 120.200 -0.063 0.000 2.031 200 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 200 E C 2.270 178.802 176.600 -0.112 0.000 0.994 200 E CA 1.294 57.635 56.400 -0.099 0.000 0.800 200 E CB 0.001 29.727 29.700 0.043 0.000 0.752 200 E HN 0.586 nan 8.360 nan 0.000 0.447 201 E N 0.525 120.716 120.200 -0.016 0.000 2.347 201 E HA -0.171 4.178 4.350 -0.001 0.000 0.196 201 E C 1.962 178.577 176.600 0.025 0.000 1.008 201 E CA 0.563 56.988 56.400 0.041 0.000 0.852 201 E CB -0.291 29.483 29.700 0.123 0.000 0.783 201 E HN 0.276 nan 8.360 nan 0.000 0.505 202 R N 0.259 120.759 120.500 -0.000 0.000 2.148 202 R HA 0.114 4.453 4.340 -0.001 0.000 0.223 202 R C 2.440 178.693 176.300 -0.079 0.000 1.088 202 R CA 0.683 56.764 56.100 -0.031 0.000 0.985 202 R CB -0.114 30.177 30.300 -0.014 0.000 0.880 202 R HN 0.170 nan 8.270 nan 0.000 0.451 203 L N -0.524 120.592 121.223 -0.180 0.000 2.209 203 L HA 0.048 4.387 4.340 -0.001 0.000 0.207 203 L C 2.442 179.218 176.870 -0.156 0.000 1.094 203 L CA 0.652 55.329 54.840 -0.272 0.000 0.790 203 L CB -0.261 41.388 42.059 -0.683 0.000 0.932 203 L HN 0.160 nan 8.230 nan 0.000 0.447 204 A N -0.183 122.581 122.820 -0.093 0.000 2.015 204 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 204 A C 2.174 179.796 177.584 0.064 0.000 1.163 204 A CA 1.406 53.486 52.037 0.071 0.000 0.646 204 A CB -0.292 18.773 19.000 0.109 0.000 0.806 204 A HN 0.153 nan 8.150 nan 0.000 0.448 205 K N -0.240 120.175 120.400 0.024 0.000 2.515 205 K HA 0.121 4.440 4.320 -0.001 0.000 0.196 205 K C 0.933 177.554 176.600 0.035 0.000 1.038 205 K CA 0.739 57.041 56.287 0.025 0.000 0.967 205 K CB -0.402 32.096 32.500 -0.004 0.000 0.780 205 K HN 0.518 nan 8.250 nan 0.000 0.483 206 L N 0.200 121.447 121.223 0.039 0.000 2.766 206 L HA 0.204 4.543 4.340 -0.001 0.000 0.242 206 L C 0.275 177.222 176.870 0.128 0.000 1.136 206 L CA -0.227 54.641 54.840 0.046 0.000 0.933 206 L CB 0.291 42.332 42.059 -0.030 0.000 1.241 206 L HN -0.064 nan 8.230 nan 0.000 0.522 207 Q N 2.539 122.434 119.800 0.159 0.000 3.223 207 Q HA 0.102 4.441 4.340 -0.001 0.000 0.299 207 Q C -0.909 175.207 176.000 0.194 0.000 1.385 207 Q CA 0.326 56.258 55.803 0.215 0.000 0.942 207 Q CB -0.203 28.650 28.738 0.191 0.000 1.748 207 Q HN 0.554 nan 8.270 nan 0.000 0.523 208 D N -2.796 117.746 120.400 0.236 0.000 2.615 208 D HA 0.289 4.929 4.640 -0.001 0.000 0.267 208 D C -2.447 174.015 176.300 0.270 0.000 1.236 208 D CA -1.592 52.541 54.000 0.221 0.000 0.839 208 D CB 0.941 41.868 40.800 0.212 0.000 1.380 208 D HN -0.234 nan 8.370 nan 0.000 0.433 209 P HA 0.163 nan 4.420 nan 0.000 0.241 209 P C 0.005 177.254 177.300 -0.086 0.000 1.191 209 P CA 0.454 63.575 63.100 0.035 0.000 0.771 209 P CB 0.033 31.655 31.700 -0.129 0.000 0.929 210 F N -0.893 119.156 119.950 0.165 0.000 2.490 210 F HA 0.081 4.607 4.527 -0.001 0.000 0.280 210 F C 2.458 178.397 175.800 0.233 0.000 1.030 210 F CA 0.576 58.673 58.000 0.162 0.000 1.367 210 F CB -0.857 38.226 39.000 0.138 0.000 1.131 210 F HN -0.285 nan 8.300 nan 0.000 0.632 211 S N 0.822 116.742 115.700 0.367 0.000 2.368 211 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 211 S C 1.810 176.546 174.600 0.227 0.000 1.044 211 S CA 2.207 60.555 58.200 0.246 0.000 1.062 211 S CB -0.542 62.740 63.200 0.138 0.000 0.931 211 S HN 0.336 nan 8.310 nan 0.000 0.440 212 L N -1.279 120.002 121.223 0.096 0.000 2.526 212 L HA 0.371 4.711 4.340 -0.001 0.000 0.210 212 L C 0.836 177.640 176.870 -0.109 0.000 1.048 212 L CA 0.745 55.553 54.840 -0.054 0.000 0.852 212 L CB -0.173 41.663 42.059 -0.371 0.000 1.128 212 L HN 0.142 nan 8.230 nan 0.000 0.482 213 Y N -0.085 120.230 120.300 0.025 0.000 2.473 213 Y HA 0.174 4.724 4.550 -0.001 0.000 0.329 213 Y C 1.692 177.410 175.900 -0.303 0.000 1.207 213 Y CA 0.127 58.159 58.100 -0.114 0.000 1.266 213 Y CB -0.396 38.013 38.460 -0.085 0.000 1.091 213 Y HN 0.143 nan 8.280 nan 0.000 0.501 214 R N -0.871 119.437 120.500 -0.320 0.000 2.362 214 R HA 0.208 4.547 4.340 -0.001 0.000 0.227 214 R C -0.393 175.294 176.300 -1.022 0.000 0.905 214 R CA -0.042 55.645 56.100 -0.688 0.000 1.067 214 R CB -0.277 29.588 30.300 -0.724 0.000 1.078 214 R HN 0.250 nan 8.270 nan 0.000 0.516 215 C N 1.296 120.167 119.300 -0.716 0.000 2.347 215 C HA 0.304 4.763 4.460 -0.001 0.000 0.353 215 C C 0.488 175.164 174.990 -0.524 0.000 1.273 215 C CA -0.572 58.140 59.018 -0.511 0.000 1.861 215 C CB -0.002 27.649 27.740 -0.148 0.000 2.420 215 C HN 0.560 nan 8.230 nan 0.000 0.542 216 H N 3.002 122.015 119.070 -0.095 0.000 2.488 216 H HA 0.126 4.682 4.556 -0.001 0.000 0.294 216 H C 0.663 175.964 175.328 -0.045 0.000 1.088 216 H CA 0.291 56.305 56.048 -0.057 0.000 1.086 216 H CB -0.232 29.495 29.762 -0.057 0.000 1.569 216 H HN 0.882 nan 8.280 nan 0.000 0.548 217 T N 1.223 115.777 114.554 0.001 0.000 3.501 217 T HA -0.154 4.195 4.350 -0.001 0.000 0.411 217 T C 1.257 175.954 174.700 -0.005 0.000 0.766 217 T CA 0.363 62.458 62.100 -0.009 0.000 2.129 217 T CB -1.914 66.951 68.868 -0.004 0.000 1.711 217 T HN 0.452 nan 8.240 nan 0.000 0.712 218 I N 0.450 121.007 120.570 -0.023 0.000 3.030 218 I HA 0.019 4.189 4.170 -0.001 0.000 0.270 218 I C 1.824 177.912 176.117 -0.048 0.000 1.211 218 I CA 0.170 61.447 61.300 -0.038 0.000 1.479 218 I CB -0.074 37.883 38.000 -0.072 0.000 1.105 218 I HN 0.490 nan 8.210 nan 0.000 0.447 219 M N 0.031 119.601 119.600 -0.050 0.000 2.843 219 M HA -0.346 4.133 4.480 -0.001 0.000 0.171 219 M C 1.207 177.473 176.300 -0.057 0.000 0.656 219 M CA 0.821 56.092 55.300 -0.048 0.000 0.629 219 M CB -2.506 30.073 32.600 -0.036 0.000 2.287 219 M HN 0.465 nan 8.290 nan 0.000 0.348 220 N N 0.254 118.908 118.700 -0.077 0.000 2.381 220 N HA -0.108 4.631 4.740 -0.001 0.000 0.182 220 N C 1.650 177.109 175.510 -0.086 0.000 1.025 220 N CA 1.752 54.751 53.050 -0.084 0.000 0.888 220 N CB 0.207 38.619 38.487 -0.124 0.000 0.965 220 N HN 0.833 nan 8.380 nan 0.000 0.438 221 C N -0.830 118.414 119.300 -0.094 0.000 2.432 221 C HA 0.021 4.480 4.460 -0.001 0.000 0.277 221 C C 2.686 177.636 174.990 -0.066 0.000 1.249 221 C CA 0.772 59.737 59.018 -0.088 0.000 1.725 221 C CB -1.336 26.352 27.740 -0.086 0.000 2.028 221 C HN 0.252 nan 8.230 nan 0.000 0.477 222 T N 1.148 115.668 114.554 -0.057 0.000 2.777 222 T HA 0.063 4.413 4.350 -0.001 0.000 0.266 222 T C 2.103 176.779 174.700 -0.041 0.000 1.040 222 T CA 1.980 64.052 62.100 -0.047 0.000 1.141 222 T CB -0.922 67.920 68.868 -0.043 0.000 0.868 222 T HN 0.779 nan 8.240 nan 0.000 0.444 223 G N 0.080 108.857 108.800 -0.038 0.000 2.462 223 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.220 223 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.220 223 G C 1.629 176.512 174.900 -0.028 0.000 1.121 223 G CA 1.500 46.582 45.100 -0.030 0.000 0.758 223 G HN 0.484 nan 8.290 nan 0.000 0.559 224 T N -0.829 113.704 114.554 -0.035 0.000 3.057 224 T HA 0.037 4.387 4.350 -0.001 0.000 0.254 224 T C 1.354 176.032 174.700 -0.036 0.000 1.094 224 T CA 0.135 62.216 62.100 -0.032 0.000 1.088 224 T CB -0.568 68.281 68.868 -0.032 0.000 0.934 224 T HN 0.296 nan 8.240 nan 0.000 0.497 225 C N 4.328 123.602 119.300 -0.043 0.000 2.517 225 C HA 0.186 4.645 4.460 -0.001 0.000 0.403 225 C C -0.765 174.202 174.990 -0.040 0.000 1.467 225 C CA -1.445 57.546 59.018 -0.046 0.000 1.542 225 C CB 0.479 28.190 27.740 -0.048 0.000 2.482 225 C HN 0.359 nan 8.230 nan 0.000 0.610 226 P HA -0.006 nan 4.420 nan 0.000 0.229 226 P C 1.031 178.310 177.300 -0.036 0.000 1.160 226 P CA 1.226 64.306 63.100 -0.033 0.000 0.777 226 P CB -0.016 31.664 31.700 -0.033 0.000 0.814 227 K N -1.222 119.152 120.400 -0.044 0.000 2.404 227 K HA 0.253 4.572 4.320 -0.001 0.000 0.194 227 K C 1.328 177.896 176.600 -0.054 0.000 1.023 227 K CA 0.654 56.910 56.287 -0.052 0.000 1.094 227 K CB -0.342 32.118 32.500 -0.067 0.000 0.841 227 K HN 0.205 nan 8.250 nan 0.000 0.523 228 G N 1.500 110.273 108.800 -0.045 0.000 2.176 228 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.253 228 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.253 228 G C 0.209 175.082 174.900 -0.044 0.000 0.979 228 G CA 0.139 45.215 45.100 -0.041 0.000 0.641 228 G HN 0.209 nan 8.290 nan 0.000 0.530 229 L N -0.299 120.893 121.223 -0.052 0.000 2.476 229 L HA 0.410 4.749 4.340 -0.001 0.000 0.255 229 L C 0.988 177.834 176.870 -0.040 0.000 1.218 229 L CA -0.213 54.596 54.840 -0.051 0.000 0.819 229 L CB 0.576 42.599 42.059 -0.061 0.000 1.119 229 L HN 0.227 nan 8.230 nan 0.000 0.485 230 N N 0.079 118.758 118.700 -0.034 0.000 2.841 230 N HA 0.257 4.997 4.740 -0.001 0.000 0.257 230 N C -2.110 173.377 175.510 -0.038 0.000 1.396 230 N CA -1.304 51.726 53.050 -0.034 0.000 0.823 230 N CB 1.005 39.474 38.487 -0.029 0.000 1.162 230 N HN 0.314 nan 8.380 nan 0.000 0.503 231 P HA -0.029 nan 4.420 nan 0.000 0.218 231 P C 1.466 178.729 177.300 -0.062 0.000 1.149 231 P CA 0.802 63.876 63.100 -0.044 0.000 0.817 231 P CB 0.220 31.894 31.700 -0.043 0.000 0.785 232 G N 0.972 109.737 108.800 -0.059 0.000 2.514 232 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.217 232 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.217 232 G C 1.666 176.517 174.900 -0.082 0.000 1.198 232 G CA 1.602 46.665 45.100 -0.062 0.000 0.780 232 G HN 0.260 nan 8.290 nan 0.000 0.565 233 K N 1.149 121.502 120.400 -0.079 0.000 2.074 233 K HA 0.027 4.346 4.320 -0.001 0.000 0.209 233 K C 2.558 179.053 176.600 -0.175 0.000 1.048 233 K CA 1.942 58.172 56.287 -0.095 0.000 0.926 233 K CB -0.684 31.778 32.500 -0.063 0.000 0.713 233 K HN 0.224 nan 8.250 nan 0.000 0.444 234 A N 0.268 122.964 122.820 -0.206 0.000 2.015 234 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 234 A C 2.201 179.489 177.584 -0.494 0.000 1.163 234 A CA 1.390 53.163 52.037 -0.439 0.000 0.646 234 A CB -0.526 18.343 19.000 -0.219 0.000 0.806 234 A HN 0.378 nan 8.150 nan 0.000 0.448 235 I N -0.299 120.121 120.570 -0.249 0.000 2.202 235 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 235 I C 2.908 178.916 176.117 -0.182 0.000 1.091 235 I CA 1.112 62.302 61.300 -0.184 0.000 1.368 235 I CB -0.220 37.723 38.000 -0.096 0.000 1.058 235 I HN 0.325 nan 8.210 nan 0.000 0.410 236 A N -0.168 122.561 122.820 -0.152 0.000 2.019 236 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 236 A C 2.143 179.648 177.584 -0.132 0.000 1.164 236 A CA 1.755 53.727 52.037 -0.108 0.000 0.644 236 A CB -0.455 18.499 19.000 -0.077 0.000 0.805 236 A HN 0.367 nan 8.150 nan 0.000 0.449 237 E N 0.037 120.090 120.200 -0.245 0.000 2.107 237 E HA -0.041 4.309 4.350 -0.001 0.000 0.191 237 E C 1.730 178.192 176.600 -0.230 0.000 0.982 237 E CA 0.835 57.068 56.400 -0.278 0.000 0.809 237 E CB -0.284 29.113 29.700 -0.504 0.000 0.756 237 E HN 0.670 nan 8.360 nan 0.000 0.459 238 I N 0.619 121.009 120.570 -0.300 0.000 2.127 238 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 238 I C 2.161 178.252 176.117 -0.042 0.000 1.075 238 I CA 1.350 62.583 61.300 -0.111 0.000 1.334 238 I CB -0.285 37.646 38.000 -0.115 0.000 1.040 238 I HN 0.056 nan 8.210 nan 0.000 0.405 239 K N 0.841 121.206 120.400 -0.059 0.000 2.113 239 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 239 K C 2.116 178.766 176.600 0.084 0.000 1.047 239 K CA 1.459 57.759 56.287 0.023 0.000 0.928 239 K CB -0.167 32.356 32.500 0.038 0.000 0.716 239 K HN 0.317 nan 8.250 nan 0.000 0.446 240 K N 0.351 120.779 120.400 0.047 0.000 2.097 240 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 240 K C 2.169 178.831 176.600 0.103 0.000 1.050 240 K CA 1.348 57.675 56.287 0.066 0.000 0.938 240 K CB -0.073 32.450 32.500 0.039 0.000 0.718 240 K HN 0.188 nan 8.250 nan 0.000 0.442 241 M N 0.105 119.770 119.600 0.108 0.000 2.132 241 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 241 M C 2.251 178.701 176.300 0.250 0.000 1.065 241 M CA 1.248 56.637 55.300 0.149 0.000 1.122 241 M CB -0.265 32.404 32.600 0.115 0.000 1.365 241 M HN 0.098 nan 8.290 nan 0.000 0.411 242 M N 0.250 119.982 119.600 0.221 0.000 2.108 242 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 242 M C 2.372 178.902 176.300 0.384 0.000 1.066 242 M CA 1.795 57.310 55.300 0.358 0.000 1.107 242 M CB -1.194 31.569 32.600 0.272 0.000 1.356 242 M HN 0.363 nan 8.290 nan 0.000 0.406 243 A N -0.364 122.596 122.820 0.232 0.000 2.067 243 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 243 A C 2.103 179.735 177.584 0.080 0.000 1.156 243 A CA 1.766 53.882 52.037 0.132 0.000 0.683 243 A CB -0.630 18.428 19.000 0.097 0.000 0.808 243 A HN 0.605 nan 8.150 nan 0.000 0.455 244 T N -3.642 110.989 114.554 0.128 0.000 2.990 244 T HA 0.168 4.517 4.350 -0.001 0.000 0.249 244 T C 0.683 175.434 174.700 0.084 0.000 1.039 244 T CA 0.177 62.327 62.100 0.083 0.000 1.036 244 T CB -0.679 68.243 68.868 0.089 0.000 0.994 244 T HN 0.512 nan 8.240 nan 0.000 0.489 245 Y N 3.039 123.362 120.300 0.038 0.000 2.569 245 Y HA 0.547 5.097 4.550 -0.001 0.000 0.332 245 Y C -0.043 175.872 175.900 0.025 0.000 1.120 245 Y CA -1.470 56.649 58.100 0.032 0.000 1.416 245 Y CB 0.428 38.911 38.460 0.038 0.000 1.210 245 Y HN -0.254 nan 8.280 nan 0.000 0.528 246 K N 3.907 124.272 120.400 -0.058 0.000 2.090 246 K HA 0.224 4.543 4.320 -0.001 0.000 0.249 246 K C -0.093 176.458 176.600 -0.082 0.000 0.995 246 K CA -0.509 55.702 56.287 -0.127 0.000 0.914 246 K CB 1.032 33.501 32.500 -0.052 0.000 1.057 246 K HN 1.073 nan 8.250 nan 0.000 0.462 247 E N 0.000 120.146 120.200 -0.090 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 247 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440