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 1d5r_1_A DATA FIRST_RESID 14 DATA SEQUENCE RRYQEDGFDL DLTYIYPNII AMGFPAERLE GVYRNNIDDV VRFLDSKHKN DATA SEQUENCE HYKIYNLCAE RHYDTAKFNC RVAQYPFEDH NPPQLELIKP FCEDLDQWLS DATA SEQUENCE EDDNHVAAIH CKAGKGRTGV MICAYLLHRG KFLKAQEALD FYGEVRTRDK DATA SEQUENCE KGVTIPSQRR YVYYYSYLLK NHLDYRPVAL LFHKMMFETI PMFSGGTCNP DATA SEQUENCE QFVVCQLKVK IYSSNSGPTR REDKFMYFEF PQPLPVCGDI KVEFFHKQNK DATA SEQUENCE MLKKDKMFHF WVNTFFIPXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK DATA SEQUENCE EYLVLTLTKN DLDKANKDKA NRYFSPNFKV KLYFTKTV 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.268 176.300 -0.053 0.000 0.893 14 R CA 0.000 56.050 56.100 -0.084 0.000 0.921 14 R CB 0.000 30.253 30.300 -0.078 0.000 0.687 15 R N -1.130 119.352 120.500 -0.030 0.000 2.730 15 R HA 0.431 4.771 4.340 0.000 0.000 0.228 15 R C -0.348 176.044 176.300 0.152 0.000 1.312 15 R CA -0.114 56.004 56.100 0.029 0.000 1.093 15 R CB 0.574 30.878 30.300 0.005 0.000 1.583 15 R HN 0.071 nan 8.270 nan 0.000 0.535 16 Y N -1.542 118.724 120.300 -0.057 0.000 2.980 16 Y HA 0.035 4.585 4.550 0.000 0.000 0.345 16 Y C -1.388 174.486 175.900 -0.043 0.000 0.904 16 Y CA 0.095 58.160 58.100 -0.057 0.000 0.897 16 Y CB 0.441 38.873 38.460 -0.047 0.000 1.369 16 Y HN 0.567 nan 8.280 nan 0.000 0.516 17 Q N 1.068 120.913 119.800 0.075 0.000 2.616 17 Q HA 0.291 4.631 4.340 0.000 0.000 0.254 17 Q C -1.682 174.331 176.000 0.022 0.000 0.975 17 Q CA -0.575 55.228 55.803 0.000 0.000 0.976 17 Q CB 1.447 30.182 28.738 -0.004 0.000 1.594 17 Q HN 0.071 nan 8.270 nan 0.000 0.425 18 E N 2.270 122.459 120.200 -0.019 0.000 2.265 18 E HA 0.108 4.459 4.350 0.000 0.000 0.272 18 E C -0.933 175.698 176.600 0.051 0.000 1.067 18 E CA 0.550 56.958 56.400 0.013 0.000 0.900 18 E CB 0.636 30.266 29.700 -0.117 0.000 1.017 18 E HN 0.461 nan 8.360 nan 0.000 0.431 19 D N 3.459 123.920 120.400 0.102 0.000 2.891 19 D HA 0.227 4.867 4.640 0.000 0.000 0.312 19 D C 0.837 177.229 176.300 0.154 0.000 1.354 19 D CA 0.083 54.153 54.000 0.117 0.000 0.838 19 D CB 0.792 41.637 40.800 0.076 0.000 1.117 19 D HN 0.639 nan 8.370 nan 0.000 0.473 20 G N -0.787 108.172 108.800 0.265 0.000 2.539 20 G HA2 0.002 3.962 3.960 0.000 0.000 0.215 20 G HA3 0.002 3.962 3.960 0.000 0.000 0.215 20 G C 0.700 175.735 174.900 0.226 0.000 1.141 20 G CA 0.383 45.639 45.100 0.261 0.000 0.806 20 G HN 0.108 nan 8.290 nan 0.000 0.533 21 F N -0.625 119.370 119.950 0.076 0.000 2.126 21 F HA 0.504 5.031 4.527 0.000 0.000 0.203 21 F C 0.094 175.905 175.800 0.018 0.000 1.230 21 F CA -0.342 57.690 58.000 0.053 0.000 1.271 21 F CB 0.579 39.618 39.000 0.065 0.000 1.758 21 F HN -0.057 nan 8.300 nan 0.000 0.304 22 D N 0.257 120.804 120.400 0.247 0.000 3.773 22 D HA 0.208 4.848 4.640 0.000 0.000 0.213 22 D C -1.563 174.742 176.300 0.009 0.000 1.452 22 D CA 0.262 54.318 54.000 0.093 0.000 1.257 22 D CB -0.498 40.350 40.800 0.079 0.000 1.229 22 D HN 0.112 nan 8.370 nan 0.000 0.805 23 L N 0.400 121.576 121.223 -0.078 0.000 2.342 23 L HA 0.493 4.833 4.340 0.000 0.000 0.271 23 L C 0.277 177.040 176.870 -0.179 0.000 1.008 23 L CA -1.085 53.651 54.840 -0.174 0.000 0.818 23 L CB 1.860 43.711 42.059 -0.346 0.000 1.296 23 L HN -0.040 nan 8.230 nan 0.000 0.427 24 D N 3.526 123.826 120.400 -0.168 0.000 2.551 24 D HA 0.408 5.048 4.640 0.000 0.000 0.223 24 D C -1.106 175.082 176.300 -0.187 0.000 1.144 24 D CA -0.130 53.772 54.000 -0.164 0.000 1.025 24 D CB -0.183 40.532 40.800 -0.142 0.000 1.085 24 D HN 0.309 nan 8.370 nan 0.000 0.506 25 L N -0.110 120.996 121.223 -0.196 0.000 2.540 25 L HA 0.795 5.135 4.340 0.000 0.000 0.256 25 L C -1.053 175.749 176.870 -0.114 0.000 1.001 25 L CA -0.678 54.046 54.840 -0.193 0.000 0.843 25 L CB 1.910 43.778 42.059 -0.318 0.000 1.436 25 L HN -0.113 nan 8.230 nan 0.000 0.410 26 T N 0.635 115.149 114.554 -0.066 0.000 3.071 26 T HA 0.499 4.849 4.350 0.000 0.000 0.311 26 T C -1.273 173.484 174.700 0.095 0.000 1.042 26 T CA -0.204 61.922 62.100 0.044 0.000 1.028 26 T CB 0.622 69.494 68.868 0.007 0.000 1.068 26 T HN 0.419 nan 8.240 nan 0.000 0.451 27 Y N 2.686 123.024 120.300 0.063 0.000 2.537 27 Y HA 0.256 4.806 4.550 0.000 0.000 0.339 27 Y C 1.569 177.522 175.900 0.087 0.000 1.066 27 Y CA -0.941 57.229 58.100 0.117 0.000 1.357 27 Y CB -0.111 38.437 38.460 0.146 0.000 1.175 27 Y HN 0.638 nan 8.280 nan 0.000 0.525 28 I N 2.488 123.210 120.570 0.252 0.000 2.584 28 I HA -0.131 4.039 4.170 0.000 0.000 0.255 28 I C -0.315 175.848 176.117 0.076 0.000 1.145 28 I CA 0.852 62.262 61.300 0.184 0.000 1.462 28 I CB 0.131 38.354 38.000 0.373 0.000 1.102 28 I HN 0.487 nan 8.210 nan 0.000 0.433 29 Y N -0.965 119.536 120.300 0.336 0.000 2.625 29 Y HA 0.262 4.812 4.550 0.000 0.000 0.338 29 Y C -1.768 174.336 175.900 0.340 0.000 1.123 29 Y CA -1.580 56.714 58.100 0.322 0.000 1.046 29 Y CB 1.084 39.727 38.460 0.306 0.000 1.299 29 Y HN -0.317 nan 8.280 nan 0.000 0.464 30 P HA -0.187 nan 4.420 nan 0.000 0.217 30 P C -0.010 177.563 177.300 0.456 0.000 1.148 30 P CA 2.265 65.605 63.100 0.401 0.000 0.828 30 P CB 0.194 32.035 31.700 0.235 0.000 0.783 31 N N -1.070 117.850 118.700 0.366 0.000 2.236 31 N HA 0.152 4.892 4.740 0.000 0.000 0.196 31 N C 0.359 176.030 175.510 0.269 0.000 1.114 31 N CA -0.232 53.002 53.050 0.307 0.000 0.859 31 N CB 0.051 38.676 38.487 0.231 0.000 0.982 31 N HN 0.144 nan 8.380 nan 0.000 0.493 32 I N 1.763 122.514 120.570 0.303 0.000 2.439 32 I HA 0.387 4.557 4.170 0.000 0.000 0.283 32 I C -0.878 175.335 176.117 0.160 0.000 1.023 32 I CA -0.719 60.715 61.300 0.224 0.000 1.100 32 I CB 1.808 39.997 38.000 0.316 0.000 1.238 32 I HN -0.006 nan 8.210 nan 0.000 0.445 33 I N 5.236 125.808 120.570 0.003 0.000 2.404 33 I HA 0.609 4.779 4.170 0.000 0.000 0.293 33 I C 0.177 176.281 176.117 -0.022 0.000 0.992 33 I CA -0.551 60.670 61.300 -0.131 0.000 1.149 33 I CB 2.000 39.785 38.000 -0.359 0.000 1.315 33 I HN 0.595 nan 8.210 nan 0.000 0.446 34 A N 8.320 131.149 122.820 0.015 0.000 2.288 34 A HA 0.882 5.202 4.320 0.000 0.000 0.320 34 A C -0.332 177.250 177.584 -0.003 0.000 1.217 34 A CA -0.523 51.556 52.037 0.069 0.000 0.840 34 A CB 0.905 20.029 19.000 0.207 0.000 1.179 34 A HN 0.812 nan 8.150 nan 0.000 0.504 35 M N 1.859 121.462 119.600 0.004 0.000 2.744 35 M HA 0.869 5.349 4.480 0.000 0.000 0.283 35 M C 0.216 176.510 176.300 -0.008 0.000 1.275 35 M CA -0.633 54.638 55.300 -0.048 0.000 0.796 35 M CB 1.371 33.906 32.600 -0.108 0.000 1.739 35 M HN 0.594 nan 8.290 nan 0.000 0.454 36 G N 0.194 108.951 108.800 -0.073 0.000 2.557 36 G HA2 0.549 4.509 3.960 0.000 0.000 0.302 36 G HA3 0.549 4.509 3.960 0.000 0.000 0.302 36 G C -1.601 173.228 174.900 -0.117 0.000 1.311 36 G CA -0.706 44.367 45.100 -0.044 0.000 1.030 36 G HN 0.647 nan 8.290 nan 0.000 0.509 37 F N 0.967 120.753 119.950 -0.274 0.000 2.541 37 F HA 0.380 4.908 4.527 0.000 0.000 0.378 37 F C -1.781 173.707 175.800 -0.521 0.000 1.068 37 F CA -2.129 55.579 58.000 -0.485 0.000 1.199 37 F CB 1.217 39.881 39.000 -0.560 0.000 1.091 37 F HN 0.023 nan 8.300 nan 0.000 0.555 38 P HA 0.161 nan 4.420 nan 0.000 0.263 38 P C -1.065 175.649 177.300 -0.977 0.000 1.601 38 P CA -0.006 62.571 63.100 -0.872 0.000 1.161 38 P CB 0.193 31.399 31.700 -0.823 0.000 1.730 39 A N 3.146 125.673 122.820 -0.488 0.000 2.409 39 A HA 0.101 4.421 4.320 0.000 0.000 0.262 39 A C 1.340 178.899 177.584 -0.041 0.000 1.113 39 A CA -0.137 51.832 52.037 -0.112 0.000 0.790 39 A CB 0.228 19.296 19.000 0.113 0.000 1.046 39 A HN 0.437 nan 8.150 nan 0.000 0.496 40 E N 1.239 121.484 120.200 0.076 0.000 2.046 40 E HA -0.084 4.266 4.350 0.000 0.000 0.190 40 E C 0.995 177.654 176.600 0.098 0.000 0.982 40 E CA 0.828 57.272 56.400 0.075 0.000 0.800 40 E CB 0.150 29.934 29.700 0.140 0.000 0.756 40 E HN 0.628 nan 8.360 nan 0.000 0.449 41 R N 1.948 122.547 120.500 0.165 0.000 2.585 41 R HA 0.104 4.444 4.340 0.000 0.000 0.278 41 R C -0.346 176.076 176.300 0.203 0.000 1.663 41 R CA -0.461 55.727 56.100 0.146 0.000 1.592 41 R CB 0.184 30.560 30.300 0.127 0.000 1.200 41 R HN 0.011 nan 8.270 nan 0.000 0.611 42 L N 0.099 121.436 121.223 0.190 0.000 2.558 42 L HA 0.208 4.548 4.340 0.000 0.000 0.301 42 L C -0.228 176.746 176.870 0.173 0.000 1.267 42 L CA 1.001 55.987 54.840 0.244 0.000 0.854 42 L CB -0.376 41.774 42.059 0.152 0.000 1.103 42 L HN 0.798 nan 8.230 nan 0.000 0.522 43 E N -0.381 119.912 120.200 0.155 0.000 2.412 43 E HA 0.405 4.756 4.350 0.000 0.000 0.283 43 E C 0.353 176.900 176.600 -0.088 0.000 1.160 43 E CA 0.041 56.446 56.400 0.008 0.000 0.918 43 E CB 0.689 30.365 29.700 -0.039 0.000 1.194 43 E HN 1.104 nan 8.360 nan 0.000 0.428 44 G N 1.310 110.064 108.800 -0.077 0.000 2.698 44 G HA2 -0.406 3.555 3.960 0.000 0.000 0.337 44 G HA3 -0.406 3.555 3.960 0.000 0.000 0.337 44 G C 0.972 175.846 174.900 -0.044 0.000 1.196 44 G CA 0.981 46.025 45.100 -0.092 0.000 0.965 44 G HN 0.812 nan 8.290 nan 0.000 0.550 45 V N 1.404 121.273 119.914 -0.075 0.000 2.951 45 V HA 0.152 4.272 4.120 0.000 0.000 0.255 45 V C 1.449 177.679 176.094 0.225 0.000 1.088 45 V CA 1.094 63.424 62.300 0.050 0.000 1.109 45 V CB -0.590 31.261 31.823 0.048 0.000 0.724 45 V HN 0.433 nan 8.190 nan 0.000 0.471 46 Y N 0.593 120.897 120.300 0.008 0.000 2.526 46 Y HA 0.166 4.716 4.550 0.000 0.000 0.330 46 Y C 1.555 177.472 175.900 0.029 0.000 1.156 46 Y CA -0.602 57.525 58.100 0.045 0.000 1.419 46 Y CB 0.606 39.113 38.460 0.078 0.000 1.250 46 Y HN 0.049 nan 8.280 nan 0.000 0.540 47 R N 0.938 121.531 120.500 0.155 0.000 2.622 47 R HA 0.059 4.399 4.340 0.000 0.000 0.180 47 R C -0.473 175.834 176.300 0.011 0.000 0.813 47 R CA -0.093 56.046 56.100 0.065 0.000 1.049 47 R CB -0.319 29.998 30.300 0.029 0.000 1.438 47 R HN 0.608 nan 8.270 nan 0.000 0.636 48 N N 2.668 121.343 118.700 -0.040 0.000 2.468 48 N HA 0.044 4.784 4.740 0.000 0.000 0.265 48 N C -0.714 174.729 175.510 -0.111 0.000 1.199 48 N CA 0.246 53.234 53.050 -0.104 0.000 0.928 48 N CB 0.216 38.596 38.487 -0.178 0.000 1.059 48 N HN 0.013 nan 8.380 nan 0.000 0.467 49 N N 1.602 120.245 118.700 -0.095 0.000 2.458 49 N HA 0.137 4.877 4.740 0.000 0.000 0.270 49 N C 1.093 176.511 175.510 -0.153 0.000 1.102 49 N CA -0.317 52.680 53.050 -0.089 0.000 0.967 49 N CB 0.907 39.365 38.487 -0.049 0.000 1.078 49 N HN 0.558 nan 8.380 nan 0.000 0.471 50 I N 1.312 121.771 120.570 -0.185 0.000 2.423 50 I HA -0.304 3.866 4.170 0.000 0.000 0.254 50 I C 0.707 176.663 176.117 -0.268 0.000 1.151 50 I CA 1.492 62.637 61.300 -0.257 0.000 1.421 50 I CB 0.203 38.052 38.000 -0.252 0.000 1.079 50 I HN 0.526 nan 8.210 nan 0.000 0.431 51 D N 0.847 121.143 120.400 -0.173 0.000 2.117 51 D HA -0.181 4.459 4.640 0.000 0.000 0.198 51 D C 1.684 177.907 176.300 -0.128 0.000 0.982 51 D CA 1.327 55.239 54.000 -0.146 0.000 0.828 51 D CB -0.354 40.401 40.800 -0.073 0.000 0.967 51 D HN 0.458 nan 8.370 nan 0.000 0.464 52 D N 0.673 121.018 120.400 -0.092 0.000 2.144 52 D HA -0.092 4.548 4.640 0.000 0.000 0.199 52 D C 2.342 178.566 176.300 -0.126 0.000 0.984 52 D CA 0.449 54.424 54.000 -0.042 0.000 0.834 52 D CB -0.030 40.764 40.800 -0.011 0.000 0.955 52 D HN 0.079 nan 8.370 nan 0.000 0.465 53 V N 1.164 120.951 119.914 -0.213 0.000 2.343 53 V HA -0.202 3.918 4.120 0.000 0.000 0.247 53 V C 2.714 178.650 176.094 -0.265 0.000 1.051 53 V CA 0.983 63.138 62.300 -0.242 0.000 1.036 53 V CB -0.449 31.219 31.823 -0.257 0.000 0.654 53 V HN 0.040 nan 8.190 nan 0.000 0.451 54 V N -0.057 119.614 119.914 -0.405 0.000 2.261 54 V HA -0.270 3.850 4.120 0.000 0.000 0.246 54 V C 2.573 178.559 176.094 -0.180 0.000 1.047 54 V CA 2.170 64.208 62.300 -0.437 0.000 1.015 54 V CB -0.826 30.722 31.823 -0.458 0.000 0.642 54 V HN 0.445 nan 8.190 nan 0.000 0.446 55 R N -0.740 119.710 120.500 -0.084 0.000 2.112 55 R HA -0.248 4.092 4.340 0.000 0.000 0.242 55 R C 2.244 178.579 176.300 0.058 0.000 1.137 55 R CA 2.400 58.526 56.100 0.042 0.000 0.944 55 R CB -0.796 29.596 30.300 0.153 0.000 0.857 55 R HN 0.516 nan 8.270 nan 0.000 0.435 56 F N 1.673 121.507 119.950 -0.193 0.000 2.043 56 F HA -0.256 4.271 4.527 0.000 0.000 0.297 56 F C 2.020 177.739 175.800 -0.134 0.000 1.118 56 F CA 1.731 59.514 58.000 -0.362 0.000 1.202 56 F CB -0.442 38.154 39.000 -0.673 0.000 0.965 56 F HN -0.077 nan 8.300 nan 0.000 0.482 57 L N -0.114 120.978 121.223 -0.219 0.000 2.046 57 L HA -0.229 4.111 4.340 0.000 0.000 0.208 57 L C 2.250 179.049 176.870 -0.118 0.000 1.077 57 L CA 1.558 56.175 54.840 -0.371 0.000 0.747 57 L CB -0.892 40.667 42.059 -0.833 0.000 0.896 57 L HN 0.199 nan 8.230 nan 0.000 0.432 58 D N -0.367 120.029 120.400 -0.006 0.000 2.123 58 D HA -0.127 4.513 4.640 0.000 0.000 0.200 58 D C 2.388 178.745 176.300 0.096 0.000 0.976 58 D CA 1.752 55.853 54.000 0.168 0.000 0.831 58 D CB 0.042 40.920 40.800 0.130 0.000 0.974 58 D HN 0.359 nan 8.370 nan 0.000 0.469 59 S N 0.428 116.145 115.700 0.028 0.000 2.406 59 S HA -0.054 4.416 4.470 0.000 0.000 0.228 59 S C 1.667 176.244 174.600 -0.038 0.000 1.020 59 S CA 0.687 58.903 58.200 0.028 0.000 0.965 59 S CB -0.023 63.239 63.200 0.102 0.000 0.798 59 S HN 0.152 nan 8.310 nan 0.000 0.488 60 K N -0.114 120.206 120.400 -0.133 0.000 2.360 60 K HA 0.202 4.522 4.320 0.000 0.000 0.196 60 K C -0.579 175.776 176.600 -0.408 0.000 1.049 60 K CA 0.239 56.376 56.287 -0.250 0.000 1.049 60 K CB 0.365 32.654 32.500 -0.352 0.000 0.881 60 K HN 0.481 nan 8.250 nan 0.000 0.542 61 H N 0.113 119.194 119.070 0.018 0.000 2.852 61 H HA 0.214 4.770 4.556 0.000 0.000 0.274 61 H C -0.151 175.389 175.328 0.353 0.000 1.321 61 H CA -0.611 55.556 56.048 0.198 0.000 1.582 61 H CB 0.937 30.879 29.762 0.301 0.000 1.699 61 H HN -0.120 nan 8.280 nan 0.000 0.546 62 K N 1.249 121.855 120.400 0.343 0.000 1.980 62 K HA -0.174 4.146 4.320 0.000 0.000 0.231 62 K C -0.136 176.663 176.600 0.331 0.000 1.018 62 K CA 1.696 58.182 56.287 0.333 0.000 1.063 62 K CB -0.075 32.604 32.500 0.300 0.000 0.731 62 K HN 0.370 nan 8.250 nan 0.000 0.456 63 N N 0.241 119.110 118.700 0.282 0.000 2.696 63 N HA 0.147 4.887 4.740 0.000 0.000 0.308 63 N C -1.253 174.039 175.510 -0.364 0.000 1.915 63 N CA -0.039 52.946 53.050 -0.108 0.000 0.906 63 N CB 0.900 39.274 38.487 -0.189 0.000 1.284 63 N HN 0.275 nan 8.380 nan 0.000 0.488 64 H N -1.034 118.081 119.070 0.075 0.000 2.777 64 H HA 0.204 4.760 4.556 0.000 0.000 0.244 64 H C -1.110 174.483 175.328 0.442 0.000 1.185 64 H CA -0.621 55.467 56.048 0.067 0.000 0.945 64 H CB -0.288 29.374 29.762 -0.168 0.000 1.994 64 H HN 0.342 nan 8.280 nan 0.000 0.638 65 Y N -0.942 119.689 120.300 0.552 0.000 2.477 65 Y HA 0.718 5.268 4.550 0.000 0.000 0.347 65 Y C -1.029 174.981 175.900 0.184 0.000 0.981 65 Y CA -1.690 56.685 58.100 0.458 0.000 1.033 65 Y CB 1.659 40.261 38.460 0.236 0.000 1.245 65 Y HN -0.068 nan 8.280 nan 0.000 0.455 66 K N 4.535 124.983 120.400 0.079 0.000 2.443 66 K HA 0.601 4.921 4.320 0.000 0.000 0.252 66 K C -1.687 174.820 176.600 -0.155 0.000 0.933 66 K CA -0.731 55.284 56.287 -0.453 0.000 0.792 66 K CB 1.381 32.971 32.500 -1.516 0.000 1.185 66 K HN 0.767 nan 8.250 nan 0.000 0.425 67 I N 3.654 124.123 120.570 -0.169 0.000 2.498 67 I HA 0.293 4.463 4.170 0.000 0.000 0.301 67 I C -0.697 175.261 176.117 -0.264 0.000 0.984 67 I CA -0.705 60.545 61.300 -0.084 0.000 1.204 67 I CB 0.834 38.753 38.000 -0.135 0.000 1.362 67 I HN 0.586 nan 8.210 nan 0.000 0.471 68 Y N 2.995 123.257 120.300 -0.064 0.000 2.338 68 Y HA 0.298 4.848 4.550 0.000 0.000 0.328 68 Y C 0.252 176.016 175.900 -0.227 0.000 0.965 68 Y CA -0.913 57.166 58.100 -0.035 0.000 1.208 68 Y CB 1.174 39.684 38.460 0.084 0.000 1.132 68 Y HN 0.480 nan 8.280 nan 0.000 0.469 69 N N 3.722 122.328 118.700 -0.157 0.000 2.426 69 N HA 0.279 5.019 4.740 0.000 0.000 0.257 69 N C -0.251 175.113 175.510 -0.245 0.000 1.002 69 N CA -0.185 52.595 53.050 -0.450 0.000 0.942 69 N CB 0.792 39.101 38.487 -0.298 0.000 1.112 69 N HN 0.743 nan 8.380 nan 0.000 0.499 70 L N 1.503 122.514 121.223 -0.353 0.000 2.607 70 L HA 0.295 4.635 4.340 0.000 0.000 0.228 70 L C 0.068 176.732 176.870 -0.343 0.000 1.123 70 L CA -0.256 54.412 54.840 -0.287 0.000 0.890 70 L CB 0.058 41.854 42.059 -0.438 0.000 1.103 70 L HN 0.460 nan 8.230 nan 0.000 0.468 71 C N 1.631 120.799 119.300 -0.220 0.000 2.492 71 C HA 0.271 4.731 4.460 0.000 0.000 0.362 71 C C 2.008 176.943 174.990 -0.092 0.000 1.207 71 C CA -0.135 58.798 59.018 -0.142 0.000 1.626 71 C CB -0.268 27.470 27.740 -0.003 0.000 2.239 71 C HN 0.574 nan 8.230 nan 0.000 0.547 72 A N 2.758 125.510 122.820 -0.112 0.000 1.930 72 A HA -0.111 4.209 4.320 0.000 0.000 0.217 72 A C 1.888 179.457 177.584 -0.025 0.000 1.175 72 A CA 1.250 53.259 52.037 -0.046 0.000 0.627 72 A CB -0.246 18.731 19.000 -0.038 0.000 0.815 72 A HN 0.886 nan 8.150 nan 0.000 0.443 73 E N 0.000 120.171 120.200 -0.049 0.000 3.744 73 E HA -0.080 4.270 4.350 0.000 0.000 0.519 73 E C 0.324 176.916 176.600 -0.014 0.000 0.605 73 E CA -0.112 56.265 56.400 -0.038 0.000 3.302 73 E CB -0.050 29.611 29.700 -0.064 0.000 1.647 73 E HN 0.299 nan 8.360 nan 0.000 0.425 74 R N 0.275 120.746 120.500 -0.047 0.000 2.840 74 R HA 0.172 4.512 4.340 0.000 0.000 0.282 74 R C 0.614 176.985 176.300 0.118 0.000 1.133 74 R CA 0.263 56.365 56.100 0.005 0.000 1.208 74 R CB -0.086 30.168 30.300 -0.077 0.000 1.160 74 R HN 0.551 nan 8.270 nan 0.000 0.576 75 H N -1.132 118.018 119.070 0.133 0.000 2.932 75 H HA 0.291 4.847 4.556 0.000 0.000 0.307 75 H C -1.417 174.014 175.328 0.171 0.000 1.391 75 H CA -0.646 55.447 56.048 0.075 0.000 1.130 75 H CB 1.431 31.135 29.762 -0.097 0.000 1.836 75 H HN 0.483 nan 8.280 nan 0.000 0.522 76 Y N -0.850 119.749 120.300 0.498 0.000 2.562 76 Y HA 0.406 4.956 4.550 0.000 0.000 0.345 76 Y C -0.902 175.190 175.900 0.321 0.000 1.045 76 Y CA -1.304 56.970 58.100 0.290 0.000 1.028 76 Y CB 0.753 39.230 38.460 0.029 0.000 1.297 76 Y HN 0.238 nan 8.280 nan 0.000 0.463 77 D N 2.139 122.759 120.400 0.367 0.000 2.344 77 D HA 0.049 4.689 4.640 0.000 0.000 0.253 77 D C 0.747 177.248 176.300 0.335 0.000 1.255 77 D CA 0.397 54.544 54.000 0.246 0.000 0.894 77 D CB 1.220 42.112 40.800 0.153 0.000 1.067 77 D HN 0.813 nan 8.370 nan 0.000 0.492 78 T N -0.341 114.409 114.554 0.327 0.000 3.865 78 T HA 0.039 4.389 4.350 0.000 0.000 0.259 78 T C 1.452 176.318 174.700 0.277 0.000 1.143 78 T CA 0.131 62.440 62.100 0.348 0.000 0.975 78 T CB -0.041 68.949 68.868 0.204 0.000 1.058 78 T HN 0.319 nan 8.240 nan 0.000 0.599 79 A N 2.225 125.179 122.820 0.224 0.000 1.841 79 A HA 0.022 4.342 4.320 0.000 0.000 0.214 79 A C 2.346 180.018 177.584 0.147 0.000 1.195 79 A CA 1.124 53.249 52.037 0.147 0.000 0.611 79 A CB -0.557 18.506 19.000 0.105 0.000 0.835 79 A HN 0.466 nan 8.150 nan 0.000 0.443 80 K N -0.707 119.776 120.400 0.138 0.000 2.228 80 K HA -0.077 4.243 4.320 0.000 0.000 0.205 80 K C -0.428 176.134 176.600 -0.065 0.000 1.045 80 K CA 0.690 56.977 56.287 0.001 0.000 0.931 80 K CB -0.508 31.924 32.500 -0.114 0.000 0.727 80 K HN 0.445 nan 8.250 nan 0.000 0.458 81 F N 0.751 120.730 119.950 0.048 0.000 2.390 81 F HA 0.146 4.673 4.527 0.000 0.000 0.361 81 F C 0.722 176.580 175.800 0.096 0.000 1.124 81 F CA -1.191 56.879 58.000 0.117 0.000 1.149 81 F CB 0.436 39.514 39.000 0.131 0.000 1.160 81 F HN -0.119 nan 8.300 nan 0.000 0.501 82 N N 3.796 122.620 118.700 0.206 0.000 3.210 82 N HA 0.202 4.943 4.740 0.000 0.000 0.314 82 N C -0.837 174.614 175.510 -0.098 0.000 1.291 82 N CA -0.076 53.007 53.050 0.056 0.000 1.202 82 N CB -0.152 38.355 38.487 0.032 0.000 1.475 82 N HN 0.647 nan 8.380 nan 0.000 0.554 83 C N -1.525 117.754 119.300 -0.035 0.000 3.251 83 C HA 0.596 5.056 4.460 0.000 0.000 0.376 83 C C -0.673 174.258 174.990 -0.099 0.000 1.791 83 C CA -1.291 57.624 59.018 -0.171 0.000 1.163 83 C CB 0.994 28.519 27.740 -0.358 0.000 2.128 83 C HN 0.210 nan 8.230 nan 0.000 0.429 84 R N 0.448 120.823 120.500 -0.209 0.000 2.404 84 R HA 0.703 5.043 4.340 0.000 0.000 0.291 84 R C -1.345 174.799 176.300 -0.259 0.000 1.025 84 R CA -0.556 55.409 56.100 -0.225 0.000 0.991 84 R CB 1.200 31.312 30.300 -0.314 0.000 1.053 84 R HN 0.776 nan 8.270 nan 0.000 0.479 85 V N 4.140 123.932 119.914 -0.205 0.000 2.289 85 V HA 0.370 4.490 4.120 0.000 0.000 0.272 85 V C 0.112 176.065 176.094 -0.236 0.000 1.026 85 V CA -0.991 61.176 62.300 -0.222 0.000 0.807 85 V CB 1.042 32.788 31.823 -0.127 0.000 1.044 85 V HN 0.843 nan 8.190 nan 0.000 0.443 86 A N 4.486 127.083 122.820 -0.371 0.000 2.401 86 A HA 0.595 4.915 4.320 0.000 0.000 0.259 86 A C 0.060 177.591 177.584 -0.087 0.000 1.103 86 A CA -0.180 51.701 52.037 -0.260 0.000 0.789 86 A CB 0.341 19.146 19.000 -0.326 0.000 1.035 86 A HN 0.787 nan 8.150 nan 0.000 0.491 87 Q N 0.738 120.466 119.800 -0.120 0.000 2.325 87 Q HA 0.460 4.800 4.340 0.000 0.000 0.262 87 Q C -1.851 174.029 176.000 -0.200 0.000 0.968 87 Q CA 0.074 55.830 55.803 -0.079 0.000 0.877 87 Q CB 1.431 30.125 28.738 -0.073 0.000 1.253 87 Q HN 0.723 nan 8.270 nan 0.000 0.448 88 Y N 2.728 123.055 120.300 0.044 0.000 2.490 88 Y HA 0.237 4.787 4.550 0.000 0.000 0.346 88 Y C -2.218 173.738 175.900 0.092 0.000 1.023 88 Y CA -2.156 55.993 58.100 0.081 0.000 1.142 88 Y CB 0.866 39.404 38.460 0.131 0.000 1.126 88 Y HN 0.470 nan 8.280 nan 0.000 0.647 89 P HA 0.281 nan 4.420 nan 0.000 0.275 89 P C -0.713 176.712 177.300 0.208 0.000 1.227 89 P CA 0.152 63.299 63.100 0.077 0.000 0.781 89 P CB 1.180 32.890 31.700 0.016 0.000 0.906 90 F N -1.075 118.813 119.950 -0.103 0.000 2.686 90 F HA 0.506 5.033 4.527 0.000 0.000 0.311 90 F C -0.516 175.210 175.800 -0.124 0.000 1.128 90 F CA -1.459 56.459 58.000 -0.136 0.000 0.946 90 F CB 0.734 39.612 39.000 -0.202 0.000 1.336 90 F HN 0.029 nan 8.300 nan 0.000 0.457 91 E N 1.236 121.465 120.200 0.049 0.000 2.392 91 E HA 0.025 4.375 4.350 0.000 0.000 0.264 91 E C -0.825 175.735 176.600 -0.066 0.000 1.024 91 E CA -0.126 56.265 56.400 -0.016 0.000 0.903 91 E CB 0.536 30.265 29.700 0.048 0.000 0.963 91 E HN 0.589 nan 8.360 nan 0.000 0.432 92 D N 1.115 121.478 120.400 -0.062 0.000 2.570 92 D HA -0.131 4.509 4.640 0.000 0.000 0.243 92 D C -0.070 176.276 176.300 0.076 0.000 1.171 92 D CA 0.774 54.727 54.000 -0.078 0.000 0.879 92 D CB -0.088 40.731 40.800 0.032 0.000 1.143 92 D HN 0.510 nan 8.370 nan 0.000 0.511 93 H N 0.635 119.699 119.070 -0.009 0.000 3.237 93 H HA -0.202 4.354 4.556 0.000 0.000 0.231 93 H C -0.097 175.282 175.328 0.084 0.000 1.148 93 H CA 1.187 57.265 56.048 0.051 0.000 1.155 93 H CB -1.732 28.081 29.762 0.085 0.000 1.210 93 H HN 0.466 nan 8.280 nan 0.000 0.317 94 N N 0.912 119.674 118.700 0.103 0.000 2.471 94 N HA 0.328 5.068 4.740 0.000 0.000 0.288 94 N C -2.651 172.771 175.510 -0.147 0.000 1.220 94 N CA -1.650 51.383 53.050 -0.028 0.000 0.893 94 N CB 2.450 40.850 38.487 -0.145 0.000 1.256 94 N HN -0.040 nan 8.380 nan 0.000 0.534 95 P HA 0.291 nan 4.420 nan 0.000 0.278 95 P C -2.814 173.964 177.300 -0.871 0.000 1.266 95 P CA -1.203 61.493 63.100 -0.673 0.000 0.807 95 P CB 1.047 32.085 31.700 -1.104 0.000 1.094 96 P HA 0.233 nan 4.420 nan 0.000 0.281 96 P C -0.395 176.436 177.300 -0.781 0.000 1.281 96 P CA -0.433 61.912 63.100 -1.258 0.000 0.811 96 P CB 0.819 31.385 31.700 -1.889 0.000 1.154 97 Q N 0.333 119.847 119.800 -0.476 0.000 2.361 97 Q HA 0.020 4.360 4.340 0.000 0.000 0.276 97 Q C 1.259 177.178 176.000 -0.135 0.000 1.022 97 Q CA -0.375 55.295 55.803 -0.223 0.000 0.898 97 Q CB 0.450 29.115 28.738 -0.120 0.000 1.246 97 Q HN 0.374 nan 8.270 nan 0.000 0.410 98 L N 3.284 124.546 121.223 0.064 0.000 2.021 98 L HA -0.243 4.097 4.340 0.000 0.000 0.215 98 L C 1.248 178.010 176.870 -0.181 0.000 1.074 98 L CA 2.137 56.985 54.840 0.012 0.000 0.760 98 L CB -0.517 41.463 42.059 -0.131 0.000 0.889 98 L HN 0.811 nan 8.230 nan 0.000 0.433 99 E N -0.322 119.728 120.200 -0.251 0.000 2.515 99 E HA -0.202 4.148 4.350 0.000 0.000 0.201 99 E C 1.942 178.493 176.600 -0.081 0.000 1.071 99 E CA 0.294 56.582 56.400 -0.186 0.000 0.880 99 E CB -0.017 29.606 29.700 -0.128 0.000 0.828 99 E HN 0.374 nan 8.360 nan 0.000 0.540 100 L N 0.644 121.807 121.223 -0.101 0.000 2.179 100 L HA -0.070 4.270 4.340 0.000 0.000 0.208 100 L C 1.867 178.703 176.870 -0.057 0.000 1.096 100 L CA 1.123 55.935 54.840 -0.045 0.000 0.779 100 L CB -0.003 41.972 42.059 -0.140 0.000 0.922 100 L HN 0.074 nan 8.230 nan 0.000 0.443 101 I N -0.452 120.009 120.570 -0.182 0.000 2.090 101 I HA -0.354 3.816 4.170 0.000 0.000 0.236 101 I C 2.534 178.480 176.117 -0.284 0.000 1.064 101 I CA 1.756 62.877 61.300 -0.298 0.000 1.324 101 I CB -0.553 37.176 38.000 -0.451 0.000 1.044 101 I HN 0.245 nan 8.210 nan 0.000 0.399 102 K N 1.407 121.681 120.400 -0.209 0.000 2.001 102 K HA -0.184 4.136 4.320 0.000 0.000 0.214 102 K C -0.472 176.106 176.600 -0.038 0.000 1.050 102 K CA 2.147 58.405 56.287 -0.049 0.000 0.934 102 K CB -1.099 31.505 32.500 0.173 0.000 0.718 102 K HN 0.200 nan 8.250 nan 0.000 0.443 103 P HA -0.203 nan 4.420 nan 0.000 0.216 103 P C 1.458 178.788 177.300 0.051 0.000 1.150 103 P CA 1.244 64.394 63.100 0.084 0.000 0.837 103 P CB -0.216 31.580 31.700 0.161 0.000 0.786 104 F N 1.029 120.875 119.950 -0.174 0.000 2.134 104 F HA -0.195 4.332 4.527 0.000 0.000 0.299 104 F C 2.202 177.754 175.800 -0.413 0.000 1.097 104 F CA 1.491 59.169 58.000 -0.537 0.000 1.264 104 F CB -1.044 37.519 39.000 -0.730 0.000 1.001 104 F HN -0.061 nan 8.300 nan 0.000 0.479 105 C N 0.878 119.965 119.300 -0.355 0.000 2.425 105 C HA -0.141 4.319 4.460 0.000 0.000 0.277 105 C C 2.626 177.361 174.990 -0.424 0.000 1.280 105 C CA 1.353 60.120 59.018 -0.419 0.000 1.744 105 C CB -1.219 26.214 27.740 -0.512 0.000 1.989 105 C HN 0.550 nan 8.230 nan 0.000 0.491 106 E N 0.482 120.487 120.200 -0.325 0.000 2.107 106 E HA -0.183 4.167 4.350 0.000 0.000 0.191 106 E C 1.782 178.336 176.600 -0.078 0.000 0.982 106 E CA 0.926 57.254 56.400 -0.121 0.000 0.809 106 E CB -0.265 29.425 29.700 -0.016 0.000 0.756 106 E HN 0.583 nan 8.360 nan 0.000 0.459 107 D N 1.592 121.913 120.400 -0.131 0.000 2.087 107 D HA -0.184 4.456 4.640 0.000 0.000 0.192 107 D C 2.076 178.314 176.300 -0.103 0.000 0.993 107 D CA 0.935 54.903 54.000 -0.054 0.000 0.828 107 D CB -0.193 40.611 40.800 0.007 0.000 0.968 107 D HN 0.115 nan 8.370 nan 0.000 0.448 108 L N 0.377 121.323 121.223 -0.461 0.000 2.012 108 L HA -0.229 4.111 4.340 0.000 0.000 0.210 108 L C 2.132 178.850 176.870 -0.253 0.000 1.073 108 L CA 2.084 56.576 54.840 -0.580 0.000 0.748 108 L CB -0.396 40.870 42.059 -1.321 0.000 0.891 108 L HN 0.061 nan 8.230 nan 0.000 0.431 109 D N -1.193 119.142 120.400 -0.109 0.000 2.219 109 D HA -0.253 4.387 4.640 0.000 0.000 0.205 109 D C 2.055 178.434 176.300 0.132 0.000 0.970 109 D CA 0.916 55.022 54.000 0.177 0.000 0.851 109 D CB 0.198 41.199 40.800 0.335 0.000 0.943 109 D HN 0.287 nan 8.370 nan 0.000 0.488 110 Q N -0.327 119.536 119.800 0.104 0.000 1.990 110 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 110 Q C 2.008 178.110 176.000 0.170 0.000 0.980 110 Q CA 1.602 57.481 55.803 0.126 0.000 0.832 110 Q CB -0.930 27.883 28.738 0.125 0.000 0.897 110 Q HN 0.572 nan 8.270 nan 0.000 0.427 111 W N 0.532 121.839 121.300 0.012 0.000 2.358 111 W HA -0.158 4.502 4.660 0.000 0.000 0.303 111 W C 1.259 177.809 176.519 0.052 0.000 1.208 111 W CA 1.214 58.577 57.345 0.031 0.000 1.274 111 W CB -0.103 29.389 29.460 0.053 0.000 1.138 111 W HN 0.259 nan 8.180 nan 0.000 0.515 112 L N 1.565 122.888 121.223 0.165 0.000 2.291 112 L HA -0.131 4.209 4.340 0.000 0.000 0.214 112 L C 2.128 179.022 176.870 0.040 0.000 1.120 112 L CA 1.333 56.224 54.840 0.086 0.000 0.799 112 L CB -0.887 41.255 42.059 0.137 0.000 0.925 112 L HN -0.057 nan 8.230 nan 0.000 0.446 113 S N -0.673 115.053 115.700 0.044 0.000 2.871 113 S HA 0.017 4.487 4.470 0.000 0.000 0.254 113 S C 0.436 175.026 174.600 -0.017 0.000 1.088 113 S CA -0.326 57.893 58.200 0.032 0.000 1.166 113 S CB -0.422 62.810 63.200 0.053 0.000 0.826 113 S HN 0.320 nan 8.310 nan 0.000 0.471 114 E N 1.715 121.872 120.200 -0.071 0.000 2.238 114 E HA -0.213 4.137 4.350 0.000 0.000 0.219 114 E C 0.451 176.975 176.600 -0.128 0.000 1.275 114 E CA 1.094 57.420 56.400 -0.123 0.000 0.714 114 E CB -1.714 27.964 29.700 -0.037 0.000 1.154 114 E HN 0.981 nan 8.360 nan 0.000 0.363 115 D N -0.881 119.438 120.400 -0.135 0.000 2.249 115 D HA -0.084 4.556 4.640 0.000 0.000 0.205 115 D C 0.810 177.040 176.300 -0.117 0.000 0.962 115 D CA 1.022 54.979 54.000 -0.071 0.000 0.860 115 D CB 0.250 41.053 40.800 0.006 0.000 0.955 115 D HN 0.250 nan 8.370 nan 0.000 0.505 116 D N -1.377 118.853 120.400 -0.284 0.000 2.259 116 D HA 0.167 4.807 4.640 0.000 0.000 0.301 116 D C 0.429 176.317 176.300 -0.685 0.000 1.149 116 D CA -0.088 53.698 54.000 -0.357 0.000 1.012 116 D CB 0.656 41.369 40.800 -0.145 0.000 1.797 116 D HN -0.055 nan 8.370 nan 0.000 0.513 117 N N -1.179 116.767 118.700 -1.256 0.000 3.633 117 N HA 0.189 4.929 4.740 0.000 0.000 0.344 117 N C -1.003 173.964 175.510 -0.905 0.000 1.627 117 N CA -0.193 52.172 53.050 -1.143 0.000 0.754 117 N CB 0.961 38.737 38.487 -1.185 0.000 2.450 117 N HN 0.113 nan 8.380 nan 0.000 0.592 118 H N -1.789 117.050 119.070 -0.384 0.000 3.233 118 H HA 0.624 5.180 4.556 0.000 0.000 0.252 118 H C -1.227 174.209 175.328 0.180 0.000 1.175 118 H CA -0.285 55.694 56.048 -0.114 0.000 1.018 118 H CB -0.333 29.422 29.762 -0.011 0.000 2.006 118 H HN 0.078 nan 8.280 nan 0.000 0.714 119 V N 0.756 121.060 119.914 0.650 0.000 2.841 119 V HA 0.872 4.992 4.120 0.000 0.000 0.310 119 V C -0.623 175.819 176.094 0.581 0.000 1.090 119 V CA -0.431 62.209 62.300 0.567 0.000 0.930 119 V CB 1.816 33.919 31.823 0.467 0.000 1.014 119 V HN 0.671 nan 8.190 nan 0.000 0.425 120 A N 2.960 125.974 122.820 0.323 0.000 2.374 120 A HA 0.937 5.258 4.320 0.000 0.000 0.305 120 A C -0.384 177.264 177.584 0.107 0.000 1.053 120 A CA -0.271 51.901 52.037 0.226 0.000 0.726 120 A CB 1.702 20.791 19.000 0.148 0.000 1.229 120 A HN 1.498 nan 8.150 nan 0.000 0.431 121 A N 2.764 125.658 122.820 0.123 0.000 2.277 121 A HA 0.663 4.983 4.320 0.000 0.000 0.318 121 A C -0.712 176.953 177.584 0.136 0.000 1.339 121 A CA -0.262 51.812 52.037 0.061 0.000 0.875 121 A CB -0.275 18.732 19.000 0.012 0.000 1.158 121 A HN 0.643 nan 8.150 nan 0.000 0.514 122 I N 3.160 123.785 120.570 0.091 0.000 2.385 122 I HA 0.530 4.700 4.170 0.000 0.000 0.294 122 I C 0.263 176.420 176.117 0.067 0.000 0.988 122 I CA 0.093 61.440 61.300 0.078 0.000 1.265 122 I CB 1.307 39.317 38.000 0.016 0.000 1.388 122 I HN 0.833 nan 8.210 nan 0.000 0.480 123 H N 4.196 123.266 119.070 0.001 0.000 3.016 123 H HA 0.799 5.356 4.556 0.000 0.000 0.362 123 H C -0.557 174.746 175.328 -0.041 0.000 1.233 123 H CA -1.096 54.933 56.048 -0.032 0.000 1.124 123 H CB 1.045 30.774 29.762 -0.054 0.000 1.850 123 H HN 0.694 nan 8.280 nan 0.000 0.549 124 C N 1.348 120.721 119.300 0.122 0.000 3.911 124 C HA 0.566 5.026 4.460 0.000 0.000 0.140 124 C C 1.595 176.721 174.990 0.228 0.000 2.815 124 C CA 0.100 59.135 59.018 0.028 0.000 1.876 124 C CB 0.367 28.002 27.740 -0.176 0.000 3.563 124 C HN 0.990 nan 8.230 nan 0.000 0.435 125 K N 0.868 121.296 120.400 0.047 0.000 2.054 125 K HA 0.349 4.669 4.320 0.000 0.000 0.207 125 K C 1.681 178.328 176.600 0.079 0.000 1.031 125 K CA 1.267 57.590 56.287 0.059 0.000 0.952 125 K CB -0.349 32.156 32.500 0.009 0.000 0.775 125 K HN 0.698 nan 8.250 nan 0.000 0.447 126 A N 0.018 122.853 122.820 0.026 0.000 2.430 126 A HA 0.326 4.646 4.320 0.000 0.000 0.243 126 A C 0.610 178.185 177.584 -0.015 0.000 1.254 126 A CA 0.389 52.431 52.037 0.009 0.000 0.914 126 A CB 0.299 19.300 19.000 0.001 0.000 0.998 126 A HN 0.581 nan 8.150 nan 0.000 0.515 127 G N 0.277 109.081 108.800 0.006 0.000 2.333 127 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 127 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 127 G C 0.346 175.279 174.900 0.056 0.000 1.059 127 G CA 1.079 46.195 45.100 0.026 0.000 1.050 127 G HN 0.718 nan 8.290 nan 0.000 0.508 128 K N -1.137 119.289 120.400 0.045 0.000 4.450 128 K HA 0.511 4.831 4.320 0.000 0.000 0.247 128 K C 2.561 179.243 176.600 0.137 0.000 1.242 128 K CA 0.475 56.823 56.287 0.102 0.000 1.820 128 K CB -0.559 31.964 32.500 0.039 0.000 2.701 128 K HN 0.337 nan 8.250 nan 0.000 0.569 129 G N 1.313 110.141 108.800 0.046 0.000 2.459 129 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 129 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 129 G C 1.521 176.402 174.900 -0.032 0.000 1.183 129 G CA 0.848 45.964 45.100 0.026 0.000 0.776 129 G HN 0.341 nan 8.290 nan 0.000 0.552 130 R N -0.427 120.009 120.500 -0.107 0.000 2.073 130 R HA -0.032 4.308 4.340 0.000 0.000 0.234 130 R C 2.912 179.144 176.300 -0.113 0.000 1.134 130 R CA 1.697 57.711 56.100 -0.143 0.000 0.952 130 R CB -0.790 29.180 30.300 -0.550 0.000 0.850 130 R HN 0.282 nan 8.270 nan 0.000 0.433 131 T N -0.020 114.443 114.554 -0.153 0.000 2.759 131 T HA -0.126 4.225 4.350 0.000 0.000 0.269 131 T C 1.860 176.360 174.700 -0.334 0.000 1.042 131 T CA 1.464 63.464 62.100 -0.168 0.000 1.140 131 T CB -0.478 68.364 68.868 -0.044 0.000 0.864 131 T HN 0.550 nan 8.240 nan 0.000 0.455 132 G N 0.924 109.429 108.800 -0.492 0.000 2.418 132 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 132 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 132 G C 1.699 176.289 174.900 -0.516 0.000 1.158 132 G CA 0.762 45.224 45.100 -1.063 0.000 0.771 132 G HN 0.429 nan 8.290 nan 0.000 0.545 133 V N 1.416 121.176 119.914 -0.257 0.000 2.255 133 V HA -0.205 3.915 4.120 0.000 0.000 0.247 133 V C 2.992 178.960 176.094 -0.210 0.000 1.051 133 V CA 1.941 64.139 62.300 -0.169 0.000 1.018 133 V CB -0.361 31.390 31.823 -0.119 0.000 0.641 133 V HN 0.281 nan 8.190 nan 0.000 0.445 134 M N -0.901 118.526 119.600 -0.288 0.000 2.132 134 M HA -0.088 4.392 4.480 0.000 0.000 0.263 134 M C 2.189 178.420 176.300 -0.115 0.000 1.065 134 M CA 1.859 56.905 55.300 -0.423 0.000 1.122 134 M CB -1.091 30.953 32.600 -0.927 0.000 1.365 134 M HN 0.276 nan 8.290 nan 0.000 0.411 135 I N -0.348 120.159 120.570 -0.104 0.000 2.202 135 I HA -0.308 3.862 4.170 0.000 0.000 0.242 135 I C 2.493 178.695 176.117 0.142 0.000 1.091 135 I CA 0.983 62.330 61.300 0.077 0.000 1.368 135 I CB -0.461 37.546 38.000 0.012 0.000 1.058 135 I HN 0.284 nan 8.210 nan 0.000 0.410 136 C N 0.876 120.176 119.300 0.000 0.000 2.422 136 C HA -0.109 4.351 4.460 0.000 0.000 0.279 136 C C 3.193 178.231 174.990 0.080 0.000 1.305 136 C CA 0.799 59.843 59.018 0.042 0.000 1.757 136 C CB -1.258 26.460 27.740 -0.037 0.000 1.962 136 C HN 0.594 nan 8.230 nan 0.000 0.499 137 A N -0.497 122.357 122.820 0.056 0.000 1.902 137 A HA -0.236 4.084 4.320 0.000 0.000 0.217 137 A C 1.992 179.694 177.584 0.198 0.000 1.181 137 A CA 1.866 53.957 52.037 0.089 0.000 0.623 137 A CB -0.930 17.994 19.000 -0.126 0.000 0.818 137 A HN 0.655 nan 8.150 nan 0.000 0.443 138 Y N 0.704 121.057 120.300 0.088 0.000 2.163 138 Y HA -0.138 4.412 4.550 0.000 0.000 0.288 138 Y C 1.944 177.930 175.900 0.143 0.000 1.136 138 Y CA 1.629 59.788 58.100 0.099 0.000 1.147 138 Y CB -0.422 38.061 38.460 0.040 0.000 0.987 138 Y HN 0.212 nan 8.280 nan 0.000 0.509 139 L N -0.417 120.821 121.223 0.025 0.000 2.081 139 L HA -0.289 4.051 4.340 0.000 0.000 0.212 139 L C 2.397 179.267 176.870 -0.000 0.000 1.080 139 L CA 1.496 56.339 54.840 0.005 0.000 0.754 139 L CB -0.739 41.479 42.059 0.265 0.000 0.893 139 L HN 0.320 nan 8.230 nan 0.000 0.433 140 L N -1.569 119.697 121.223 0.071 0.000 2.131 140 L HA -0.173 4.167 4.340 0.000 0.000 0.206 140 L C 2.748 179.633 176.870 0.024 0.000 1.087 140 L CA 0.788 55.671 54.840 0.071 0.000 0.767 140 L CB -0.749 41.384 42.059 0.123 0.000 0.917 140 L HN 0.346 nan 8.230 nan 0.000 0.441 141 H N 0.350 119.425 119.070 0.008 0.000 2.357 141 H HA -0.120 4.436 4.556 0.000 0.000 0.301 141 H C 2.344 177.578 175.328 -0.157 0.000 1.082 141 H CA 1.269 57.322 56.048 0.008 0.000 1.342 141 H CB 0.259 30.128 29.762 0.178 0.000 1.389 141 H HN 0.051 nan 8.280 nan 0.000 0.511 142 R N 0.675 121.021 120.500 -0.257 0.000 2.092 142 R HA -0.071 4.269 4.340 0.000 0.000 0.231 142 R C 1.073 177.219 176.300 -0.256 0.000 1.119 142 R CA 1.212 57.101 56.100 -0.351 0.000 0.970 142 R CB -0.582 29.282 30.300 -0.728 0.000 0.864 142 R HN 0.670 nan 8.270 nan 0.000 0.440 143 G N 0.232 108.896 108.800 -0.225 0.000 2.143 143 G HA2 -0.225 3.735 3.960 0.000 0.000 0.175 143 G HA3 -0.225 3.735 3.960 0.000 0.000 0.175 143 G C 0.776 175.555 174.900 -0.202 0.000 1.004 143 G CA 0.486 45.479 45.100 -0.179 0.000 0.671 143 G HN 0.313 nan 8.290 nan 0.000 0.512 144 K N -0.458 119.798 120.400 -0.239 0.000 2.057 144 K HA 0.318 4.638 4.320 0.000 0.000 0.206 144 K C 0.584 176.833 176.600 -0.586 0.000 1.050 144 K CA 1.160 57.210 56.287 -0.396 0.000 0.935 144 K CB -0.146 32.131 32.500 -0.371 0.000 0.715 144 K HN 0.392 nan 8.250 nan 0.000 0.439 145 F N -1.272 118.594 119.950 -0.140 0.000 2.618 145 F HA 0.308 4.835 4.527 0.000 0.000 0.332 145 F C 0.874 176.619 175.800 -0.092 0.000 1.061 145 F CA -1.048 56.888 58.000 -0.107 0.000 0.974 145 F CB 1.265 40.207 39.000 -0.097 0.000 1.310 145 F HN -0.332 nan 8.300 nan 0.000 0.491 146 L N 0.162 121.456 121.223 0.119 0.000 2.717 146 L HA 0.295 4.636 4.340 0.000 0.000 0.239 146 L C -0.202 176.684 176.870 0.027 0.000 1.086 146 L CA 0.663 55.524 54.840 0.035 0.000 0.897 146 L CB -0.147 41.918 42.059 0.010 0.000 1.214 146 L HN 0.498 nan 8.230 nan 0.000 0.508 147 K N -0.551 119.877 120.400 0.047 0.000 2.292 147 K HA 0.521 4.841 4.320 0.000 0.000 0.257 147 K C 0.870 177.400 176.600 -0.118 0.000 0.940 147 K CA 0.068 56.343 56.287 -0.021 0.000 0.811 147 K CB 2.656 35.163 32.500 0.012 0.000 1.120 147 K HN -0.140 nan 8.250 nan 0.000 0.428 148 A N 2.363 125.009 122.820 -0.291 0.000 1.884 148 A HA -0.295 4.025 4.320 0.000 0.000 0.219 148 A C 2.095 179.427 177.584 -0.420 0.000 1.197 148 A CA 1.922 53.643 52.037 -0.527 0.000 0.637 148 A CB -0.541 17.655 19.000 -1.339 0.000 0.827 148 A HN 0.902 nan 8.150 nan 0.000 0.450 149 Q N -0.708 118.892 119.800 -0.335 0.000 2.234 149 Q HA -0.215 4.125 4.340 0.000 0.000 0.206 149 Q C 1.892 177.843 176.000 -0.082 0.000 0.980 149 Q CA 1.712 57.462 55.803 -0.089 0.000 0.869 149 Q CB -0.109 28.668 28.738 0.066 0.000 0.912 149 Q HN 0.829 nan 8.270 nan 0.000 0.436 150 E N -0.428 119.704 120.200 -0.112 0.000 2.072 150 E HA -0.153 4.197 4.350 0.000 0.000 0.190 150 E C 1.895 178.169 176.600 -0.542 0.000 0.982 150 E CA 0.873 57.182 56.400 -0.150 0.000 0.803 150 E CB -0.097 29.640 29.700 0.062 0.000 0.755 150 E HN 0.431 nan 8.360 nan 0.000 0.453 151 A N 1.000 123.468 122.820 -0.586 0.000 1.898 151 A HA -0.151 4.169 4.320 0.000 0.000 0.216 151 A C 2.093 179.555 177.584 -0.203 0.000 1.181 151 A CA 1.022 52.680 52.037 -0.632 0.000 0.620 151 A CB -0.423 18.407 19.000 -0.283 0.000 0.819 151 A HN 0.072 nan 8.150 nan 0.000 0.442 152 L N 0.423 121.580 121.223 -0.110 0.000 2.017 152 L HA -0.178 4.162 4.340 0.000 0.000 0.208 152 L C 1.925 178.838 176.870 0.073 0.000 1.073 152 L CA 2.086 56.942 54.840 0.025 0.000 0.745 152 L CB -0.898 41.179 42.059 0.030 0.000 0.894 152 L HN 0.320 nan 8.230 nan 0.000 0.432 153 D N -1.344 119.069 120.400 0.021 0.000 2.144 153 D HA -0.206 4.434 4.640 0.000 0.000 0.200 153 D C 2.089 178.423 176.300 0.057 0.000 0.978 153 D CA 0.921 54.945 54.000 0.040 0.000 0.833 153 D CB -0.257 40.565 40.800 0.037 0.000 0.961 153 D HN 0.207 nan 8.370 nan 0.000 0.470 154 F N 0.758 120.631 119.950 -0.129 0.000 2.046 154 F HA -0.273 4.254 4.527 0.000 0.000 0.297 154 F C 2.342 178.146 175.800 0.007 0.000 1.123 154 F CA 1.260 59.210 58.000 -0.083 0.000 1.199 154 F CB -0.683 38.167 39.000 -0.249 0.000 0.972 154 F HN -0.068 nan 8.300 nan 0.000 0.474 155 Y N 0.944 121.284 120.300 0.065 0.000 2.081 155 Y HA -0.181 4.369 4.550 0.000 0.000 0.280 155 Y C 2.473 178.339 175.900 -0.056 0.000 1.163 155 Y CA 1.853 59.962 58.100 0.014 0.000 1.135 155 Y CB -1.188 37.315 38.460 0.072 0.000 0.970 155 Y HN 0.111 nan 8.280 nan 0.000 0.498 156 G N -0.325 108.411 108.800 -0.106 0.000 2.491 156 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 156 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 156 G C 1.507 176.287 174.900 -0.200 0.000 1.180 156 G CA 1.153 46.148 45.100 -0.175 0.000 0.774 156 G HN 0.558 nan 8.290 nan 0.000 0.562 157 E N -0.222 119.873 120.200 -0.175 0.000 2.077 157 E HA -0.078 4.273 4.350 0.000 0.000 0.193 157 E C 2.718 179.177 176.600 -0.234 0.000 0.989 157 E CA 1.103 57.397 56.400 -0.176 0.000 0.800 157 E CB -0.091 29.518 29.700 -0.152 0.000 0.746 157 E HN 0.359 nan 8.360 nan 0.000 0.452 158 V N 0.858 120.557 119.914 -0.357 0.000 2.535 158 V HA -0.123 3.997 4.120 0.000 0.000 0.246 158 V C 2.223 178.168 176.094 -0.249 0.000 1.045 158 V CA 1.404 63.500 62.300 -0.341 0.000 1.058 158 V CB -0.265 31.247 31.823 -0.519 0.000 0.689 158 V HN 0.074 nan 8.190 nan 0.000 0.461 159 R N 1.784 122.068 120.500 -0.359 0.000 2.100 159 R HA -0.012 4.328 4.340 0.000 0.000 0.220 159 R C 1.226 177.444 176.300 -0.136 0.000 1.091 159 R CA 1.491 57.383 56.100 -0.346 0.000 0.986 159 R CB -0.526 29.279 30.300 -0.826 0.000 0.888 159 R HN 0.645 nan 8.270 nan 0.000 0.444 160 T N -2.775 111.725 114.554 -0.091 0.000 2.949 160 T HA 0.448 4.798 4.350 0.000 0.000 0.287 160 T C 0.595 175.314 174.700 0.031 0.000 1.034 160 T CA -0.892 61.313 62.100 0.175 0.000 1.018 160 T CB 1.815 70.748 68.868 0.109 0.000 1.135 160 T HN 0.155 nan 8.240 nan 0.000 0.532 161 R N 0.038 120.424 120.500 -0.190 0.000 2.280 161 R HA 0.136 4.476 4.340 0.000 0.000 0.195 161 R C 0.171 176.338 176.300 -0.223 0.000 0.935 161 R CA 0.597 56.480 56.100 -0.362 0.000 1.033 161 R CB 0.077 29.925 30.300 -0.753 0.000 0.964 161 R HN 0.776 nan 8.270 nan 0.000 0.489 162 D N -0.454 119.865 120.400 -0.136 0.000 2.538 162 D HA 0.058 4.698 4.640 0.000 0.000 0.231 162 D C -0.315 175.963 176.300 -0.038 0.000 1.229 162 D CA -0.464 53.490 54.000 -0.076 0.000 0.828 162 D CB 0.080 40.849 40.800 -0.051 0.000 1.035 162 D HN -0.159 nan 8.370 nan 0.000 0.495 163 K N 0.376 120.749 120.400 -0.044 0.000 3.035 163 K HA -0.225 4.095 4.320 0.000 0.000 0.262 163 K C -0.587 176.011 176.600 -0.004 0.000 1.024 163 K CA 0.630 56.897 56.287 -0.033 0.000 0.748 163 K CB -1.369 31.115 32.500 -0.026 0.000 1.247 163 K HN 0.325 nan 8.250 nan 0.000 0.482 164 K N 0.257 120.663 120.400 0.009 0.000 2.606 164 K HA 0.177 4.497 4.320 0.000 0.000 0.196 164 K C 0.962 177.594 176.600 0.053 0.000 1.048 164 K CA -0.094 56.216 56.287 0.039 0.000 1.017 164 K CB 1.424 33.953 32.500 0.049 0.000 1.413 164 K HN 0.317 nan 8.250 nan 0.000 0.568 165 G N 0.497 109.337 108.800 0.067 0.000 2.568 165 G HA2 0.008 3.969 3.960 0.000 0.000 0.212 165 G HA3 0.008 3.969 3.960 0.000 0.000 0.212 165 G C -0.021 175.010 174.900 0.218 0.000 1.821 165 G CA -0.147 45.043 45.100 0.149 0.000 0.904 165 G HN 0.223 nan 8.290 nan 0.000 0.566 166 V N 2.014 122.075 119.914 0.245 0.000 2.387 166 V HA 0.303 4.423 4.120 0.000 0.000 0.260 166 V C 1.290 177.454 176.094 0.118 0.000 1.054 166 V CA 0.883 63.275 62.300 0.153 0.000 0.967 166 V CB 0.515 32.405 31.823 0.111 0.000 1.036 166 V HN 0.747 nan 8.190 nan 0.000 0.481 167 T N 1.547 116.163 114.554 0.103 0.000 2.969 167 T HA 0.327 4.677 4.350 0.000 0.000 0.250 167 T C 0.575 175.319 174.700 0.074 0.000 1.021 167 T CA -0.011 62.139 62.100 0.083 0.000 1.003 167 T CB 0.083 68.998 68.868 0.078 0.000 1.040 167 T HN 0.314 nan 8.240 nan 0.000 0.492 168 I N 4.718 125.342 120.570 0.090 0.000 2.581 168 I HA 0.135 4.305 4.170 0.000 0.000 0.285 168 I C -1.006 175.155 176.117 0.074 0.000 1.129 168 I CA -1.906 59.449 61.300 0.091 0.000 1.397 168 I CB 1.093 39.174 38.000 0.135 0.000 1.399 168 I HN 0.073 nan 8.210 nan 0.000 0.537 169 P HA -0.190 nan 4.420 nan 0.000 0.216 169 P C 1.413 178.751 177.300 0.063 0.000 1.150 169 P CA 1.360 64.475 63.100 0.026 0.000 0.843 169 P CB 0.247 31.937 31.700 -0.018 0.000 0.787 170 S N -0.101 115.679 115.700 0.133 0.000 2.382 170 S HA -0.173 4.297 4.470 0.000 0.000 0.228 170 S C 2.144 176.821 174.600 0.128 0.000 1.027 170 S CA 1.220 59.548 58.200 0.213 0.000 0.991 170 S CB -0.634 62.788 63.200 0.370 0.000 0.823 170 S HN 0.357 nan 8.310 nan 0.000 0.469 171 Q N 0.537 120.379 119.800 0.071 0.000 2.049 171 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 171 Q C 2.420 178.463 176.000 0.072 0.000 0.971 171 Q CA 0.935 56.751 55.803 0.022 0.000 0.833 171 Q CB -0.181 28.575 28.738 0.030 0.000 0.896 171 Q HN 0.448 nan 8.270 nan 0.000 0.434 172 R N 0.585 121.136 120.500 0.086 0.000 2.105 172 R HA -0.150 4.190 4.340 0.000 0.000 0.239 172 R C 2.351 178.746 176.300 0.159 0.000 1.135 172 R CA 1.359 57.538 56.100 0.132 0.000 0.967 172 R CB -0.345 30.032 30.300 0.128 0.000 0.861 172 R HN 0.178 nan 8.270 nan 0.000 0.442 173 R N 0.252 120.766 120.500 0.024 0.000 2.091 173 R HA -0.203 4.137 4.340 0.000 0.000 0.238 173 R C 1.561 177.669 176.300 -0.320 0.000 1.136 173 R CA 1.683 57.655 56.100 -0.213 0.000 0.959 173 R CB -0.280 29.844 30.300 -0.293 0.000 0.856 173 R HN 0.220 nan 8.270 nan 0.000 0.437 174 Y N -0.074 120.070 120.300 -0.260 0.000 2.421 174 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 174 Y C 2.120 178.015 175.900 -0.008 0.000 1.136 174 Y CA 0.746 58.762 58.100 -0.141 0.000 1.255 174 Y CB 0.066 38.464 38.460 -0.103 0.000 0.991 174 Y HN -0.070 nan 8.280 nan 0.000 0.552 175 V N -1.821 118.172 119.914 0.132 0.000 2.591 175 V HA -0.265 3.855 4.120 0.000 0.000 0.249 175 V C 1.599 177.747 176.094 0.090 0.000 1.053 175 V CA 1.456 63.814 62.300 0.097 0.000 1.068 175 V CB -0.779 31.058 31.823 0.023 0.000 0.689 175 V HN 0.300 nan 8.190 nan 0.000 0.462 176 Y N -1.287 118.997 120.300 -0.026 0.000 2.263 176 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 176 Y C 2.340 178.275 175.900 0.059 0.000 1.130 176 Y CA 1.235 59.331 58.100 -0.006 0.000 1.179 176 Y CB -0.563 37.846 38.460 -0.085 0.000 0.998 176 Y HN 0.193 nan 8.280 nan 0.000 0.532 177 Y N -2.272 117.972 120.300 -0.095 0.000 2.128 177 Y HA -0.410 4.140 4.550 0.000 0.000 0.284 177 Y C 2.410 178.308 175.900 -0.002 0.000 1.154 177 Y CA 1.212 59.028 58.100 -0.474 0.000 1.149 177 Y CB -0.498 37.359 38.460 -1.004 0.000 0.976 177 Y HN 0.120 nan 8.280 nan 0.000 0.505 178 Y N 0.195 120.570 120.300 0.125 0.000 2.163 178 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 178 Y C 2.870 178.860 175.900 0.149 0.000 1.136 178 Y CA 1.400 59.583 58.100 0.139 0.000 1.147 178 Y CB -0.857 37.653 38.460 0.084 0.000 0.987 178 Y HN 0.010 nan 8.280 nan 0.000 0.509 179 S N -0.856 114.900 115.700 0.093 0.000 2.387 179 S HA -0.311 4.159 4.470 0.000 0.000 0.230 179 S C 2.040 176.660 174.600 0.033 0.000 1.035 179 S CA 1.650 59.843 58.200 -0.011 0.000 1.014 179 S CB -0.920 62.278 63.200 -0.002 0.000 0.836 179 S HN 0.653 nan 8.310 nan 0.000 0.466 180 Y N 1.750 122.096 120.300 0.077 0.000 2.145 180 Y HA -0.031 4.519 4.550 0.000 0.000 0.286 180 Y C 1.924 177.905 175.900 0.135 0.000 1.145 180 Y CA 1.786 59.984 58.100 0.164 0.000 1.148 180 Y CB -0.457 38.205 38.460 0.338 0.000 0.981 180 Y HN 0.257 nan 8.280 nan 0.000 0.507 181 L N -0.683 120.630 121.223 0.150 0.000 2.046 181 L HA -0.247 4.093 4.340 0.000 0.000 0.208 181 L C 2.448 179.172 176.870 -0.243 0.000 1.077 181 L CA 1.196 56.029 54.840 -0.012 0.000 0.747 181 L CB -0.732 41.372 42.059 0.075 0.000 0.896 181 L HN 0.292 nan 8.230 nan 0.000 0.432 182 L N 0.300 121.302 121.223 -0.368 0.000 1.955 182 L HA -0.255 4.085 4.340 0.000 0.000 0.213 182 L C 2.785 179.373 176.870 -0.471 0.000 1.072 182 L CA 1.982 56.548 54.840 -0.456 0.000 0.755 182 L CB -0.692 41.095 42.059 -0.453 0.000 0.888 182 L HN 0.327 nan 8.230 nan 0.000 0.432 183 K N -0.452 119.777 120.400 -0.286 0.000 2.103 183 K HA -0.177 4.143 4.320 0.000 0.000 0.207 183 K C 1.501 178.074 176.600 -0.045 0.000 1.048 183 K CA 1.897 58.089 56.287 -0.158 0.000 0.930 183 K CB -0.414 32.039 32.500 -0.079 0.000 0.716 183 K HN 0.308 nan 8.250 nan 0.000 0.444 184 N N 0.494 119.100 118.700 -0.158 0.000 2.412 184 N HA -0.041 4.699 4.740 0.000 0.000 0.184 184 N C -0.658 174.900 175.510 0.079 0.000 1.101 184 N CA 0.431 53.431 53.050 -0.084 0.000 0.881 184 N CB -0.050 38.239 38.487 -0.330 0.000 0.969 184 N HN 0.329 nan 8.380 nan 0.000 0.459 185 H N -0.376 118.617 119.070 -0.128 0.000 2.677 185 H HA -0.120 4.436 4.556 0.000 0.000 0.321 185 H C -0.582 174.715 175.328 -0.052 0.000 1.171 185 H CA 0.402 56.400 56.048 -0.084 0.000 1.139 185 H CB -2.047 27.675 29.762 -0.067 0.000 1.515 185 H HN 0.214 nan 8.280 nan 0.000 0.423 186 L N 0.185 121.410 121.223 0.004 0.000 2.334 186 L HA 0.523 4.863 4.340 0.000 0.000 0.270 186 L C 0.320 177.215 176.870 0.042 0.000 1.018 186 L CA -0.956 53.917 54.840 0.056 0.000 0.811 186 L CB 1.405 43.536 42.059 0.120 0.000 1.271 186 L HN 0.086 nan 8.230 nan 0.000 0.443 187 D N -0.184 120.244 120.400 0.047 0.000 2.256 187 D HA 0.251 4.891 4.640 0.000 0.000 0.246 187 D C -0.726 175.526 176.300 -0.080 0.000 1.042 187 D CA -0.272 53.739 54.000 0.017 0.000 0.841 187 D CB 1.525 42.344 40.800 0.033 0.000 1.223 187 D HN 0.202 nan 8.370 nan 0.000 0.470 188 Y N 2.144 122.257 120.300 -0.312 0.000 2.550 188 Y HA 0.230 4.780 4.550 0.000 0.000 0.343 188 Y C 0.002 175.708 175.900 -0.324 0.000 1.245 188 Y CA 0.500 58.212 58.100 -0.646 0.000 1.462 188 Y CB 0.555 38.735 38.460 -0.466 0.000 1.340 188 Y HN 0.238 nan 8.280 nan 0.000 0.604 189 R N 5.102 124.917 120.500 -1.143 0.000 2.522 189 R HA 0.232 4.572 4.340 0.000 0.000 0.273 189 R C -2.898 172.919 176.300 -0.805 0.000 1.133 189 R CA -1.975 53.762 56.100 -0.606 0.000 0.969 189 R CB 1.747 31.927 30.300 -0.200 0.000 1.235 189 R HN 0.485 nan 8.270 nan 0.000 0.433 190 P HA 0.001 nan 4.420 nan 0.000 0.263 190 P C -0.447 176.775 177.300 -0.129 0.000 1.195 190 P CA 0.005 62.966 63.100 -0.232 0.000 0.762 190 P CB 0.923 32.618 31.700 -0.009 0.000 0.799 191 V N 4.071 123.938 119.914 -0.079 0.000 2.357 191 V HA 0.428 4.548 4.120 0.000 0.000 0.284 191 V C 0.692 176.772 176.094 -0.023 0.000 1.018 191 V CA -0.769 61.496 62.300 -0.058 0.000 0.841 191 V CB 1.187 32.951 31.823 -0.100 0.000 0.991 191 V HN 0.695 nan 8.190 nan 0.000 0.437 192 A N 6.853 129.670 122.820 -0.005 0.000 2.363 192 A HA 0.858 5.178 4.320 0.000 0.000 0.270 192 A C -0.521 177.084 177.584 0.035 0.000 1.121 192 A CA -0.105 51.947 52.037 0.026 0.000 0.800 192 A CB 0.368 19.389 19.000 0.034 0.000 1.052 192 A HN 0.804 nan 8.150 nan 0.000 0.493 193 L N 1.049 122.315 121.223 0.071 0.000 2.397 193 L HA 0.562 4.902 4.340 0.000 0.000 0.251 193 L C -0.991 176.010 176.870 0.217 0.000 1.064 193 L CA -0.744 54.178 54.840 0.136 0.000 0.859 193 L CB 1.853 43.975 42.059 0.104 0.000 1.468 193 L HN 0.559 nan 8.230 nan 0.000 0.411 194 L N 1.038 122.458 121.223 0.328 0.000 2.333 194 L HA 0.452 4.792 4.340 0.000 0.000 0.280 194 L C -1.051 176.124 176.870 0.509 0.000 1.004 194 L CA -0.186 54.839 54.840 0.309 0.000 0.820 194 L CB 2.027 44.240 42.059 0.257 0.000 1.247 194 L HN 0.402 nan 8.230 nan 0.000 0.416 195 F N 2.473 122.479 119.950 0.093 0.000 2.371 195 F HA 0.224 4.752 4.527 0.000 0.000 0.363 195 F C 0.805 176.591 175.800 -0.023 0.000 1.122 195 F CA -0.517 57.463 58.000 -0.033 0.000 1.129 195 F CB 0.840 39.722 39.000 -0.196 0.000 1.173 195 F HN 0.672 nan 8.300 nan 0.000 0.489 196 H N 4.166 123.401 119.070 0.274 0.000 2.399 196 H HA 0.118 4.674 4.556 0.000 0.000 0.300 196 H C -0.362 175.064 175.328 0.165 0.000 1.048 196 H CA 0.926 57.092 56.048 0.197 0.000 1.370 196 H CB 0.343 30.156 29.762 0.086 0.000 1.428 196 H HN 0.516 nan 8.280 nan 0.000 0.534 197 K N -1.481 119.010 120.400 0.152 0.000 2.809 197 K HA 0.378 4.698 4.320 0.000 0.000 0.293 197 K C -1.685 174.943 176.600 0.048 0.000 1.061 197 K CA -0.788 55.424 56.287 -0.124 0.000 0.837 197 K CB 1.404 33.832 32.500 -0.120 0.000 1.524 197 K HN -0.091 nan 8.250 nan 0.000 0.370 198 M N 1.370 120.986 119.600 0.027 0.000 2.518 198 M HA 0.499 4.979 4.480 0.000 0.000 0.300 198 M C -1.442 175.024 176.300 0.277 0.000 1.175 198 M CA -0.831 54.616 55.300 0.244 0.000 0.890 198 M CB 2.665 35.371 32.600 0.177 0.000 1.710 198 M HN 0.752 nan 8.290 nan 0.000 0.453 199 M N 2.344 122.131 119.600 0.310 0.000 2.263 199 M HA 0.534 5.014 4.480 0.000 0.000 0.295 199 M C -1.878 174.585 176.300 0.273 0.000 1.028 199 M CA -0.548 54.841 55.300 0.149 0.000 0.921 199 M CB 1.655 34.308 32.600 0.089 0.000 1.601 199 M HN 0.504 nan 8.290 nan 0.000 0.440 200 F N 2.539 122.500 119.950 0.019 0.000 2.410 200 F HA 0.247 4.774 4.527 0.000 0.000 0.348 200 F C 1.146 176.885 175.800 -0.102 0.000 1.106 200 F CA -0.505 57.459 58.000 -0.060 0.000 1.163 200 F CB 1.186 40.298 39.000 0.187 0.000 1.129 200 F HN 0.707 nan 8.300 nan 0.000 0.516 201 E N 1.673 121.800 120.200 -0.122 0.000 2.008 201 E HA -0.066 4.284 4.350 0.000 0.000 0.191 201 E C 0.773 177.153 176.600 -0.365 0.000 0.986 201 E CA 1.325 57.610 56.400 -0.193 0.000 0.807 201 E CB 0.072 29.642 29.700 -0.218 0.000 0.766 201 E HN 0.672 nan 8.360 nan 0.000 0.450 202 T N -1.830 112.670 114.554 -0.090 0.000 2.889 202 T HA 0.510 4.860 4.350 0.000 0.000 0.278 202 T C 0.218 175.059 174.700 0.235 0.000 0.995 202 T CA -0.933 61.173 62.100 0.010 0.000 0.966 202 T CB 0.855 69.778 68.868 0.093 0.000 1.237 202 T HN -0.008 nan 8.240 nan 0.000 0.591 203 I N 2.116 122.787 120.570 0.169 0.000 2.312 203 I HA 0.380 4.550 4.170 0.000 0.000 0.290 203 I C -2.452 173.729 176.117 0.106 0.000 1.008 203 I CA -2.872 58.554 61.300 0.210 0.000 1.226 203 I CB 0.525 38.605 38.000 0.133 0.000 1.371 203 I HN 0.483 nan 8.210 nan 0.000 0.468 204 P HA 0.180 nan 4.420 nan 0.000 0.266 204 P C -0.472 176.820 177.300 -0.013 0.000 1.195 204 P CA 0.054 63.053 63.100 -0.168 0.000 0.768 204 P CB 0.481 32.071 31.700 -0.184 0.000 0.838 205 M N 3.221 122.751 119.600 -0.116 0.000 2.208 205 M HA 0.294 4.775 4.480 0.000 0.000 0.352 205 M C -0.415 175.761 176.300 -0.206 0.000 1.137 205 M CA 0.057 55.270 55.300 -0.146 0.000 1.091 205 M CB 0.254 32.679 32.600 -0.291 0.000 1.309 205 M HN 0.314 nan 8.290 nan 0.000 0.408 206 F N -0.683 119.077 119.950 -0.316 0.000 2.789 206 F HA 0.302 4.829 4.527 0.000 0.000 0.320 206 F C 0.877 176.474 175.800 -0.338 0.000 1.079 206 F CA -0.337 57.466 58.000 -0.328 0.000 1.205 206 F CB 0.894 39.587 39.000 -0.512 0.000 1.046 206 F HN 0.373 nan 8.300 nan 0.000 0.586 207 S N -0.374 115.265 115.700 -0.101 0.000 2.680 207 S HA 0.469 4.939 4.470 0.000 0.000 0.262 207 S C 0.072 174.681 174.600 0.013 0.000 1.138 207 S CA -0.127 58.075 58.200 0.003 0.000 1.072 207 S CB 0.366 63.664 63.200 0.163 0.000 1.097 207 S HN 0.641 nan 8.310 nan 0.000 0.468 208 G N 2.996 111.789 108.800 -0.012 0.000 2.386 208 G HA2 0.051 4.011 3.960 0.000 0.000 0.295 208 G HA3 0.051 4.011 3.960 0.000 0.000 0.295 208 G C 1.396 176.286 174.900 -0.016 0.000 0.979 208 G CA 1.012 46.105 45.100 -0.011 0.000 1.193 208 G HN 2.233 nan 8.290 nan 0.000 0.508 209 G N -1.707 107.062 108.800 -0.052 0.000 2.284 209 G HA2 0.002 3.962 3.960 0.000 0.000 0.261 209 G HA3 0.002 3.962 3.960 0.000 0.000 0.261 209 G C 1.085 175.977 174.900 -0.014 0.000 0.997 209 G CA 1.864 46.935 45.100 -0.047 0.000 0.621 209 G HN 2.618 nan 8.290 nan 0.000 0.534 210 T N -2.373 112.192 114.554 0.019 0.000 2.676 210 T HA 0.758 5.108 4.350 0.000 0.000 0.269 210 T C 0.300 175.049 174.700 0.081 0.000 0.952 210 T CA 0.227 62.368 62.100 0.068 0.000 1.040 210 T CB 2.170 71.096 68.868 0.096 0.000 1.352 210 T HN 1.780 nan 8.240 nan 0.000 0.554 211 C N -0.345 119.046 119.300 0.152 0.000 3.291 211 C HA 0.791 5.251 4.460 0.000 0.000 0.316 211 C C -1.240 173.968 174.990 0.364 0.000 1.391 211 C CA -0.979 58.163 59.018 0.207 0.000 1.394 211 C CB 0.756 28.558 27.740 0.103 0.000 1.744 211 C HN 0.871 nan 8.230 nan 0.000 0.461 212 N N 2.139 121.166 118.700 0.545 0.000 2.918 212 N HA 0.351 5.092 4.740 0.000 0.000 0.270 212 N C -2.747 172.930 175.510 0.277 0.000 1.536 212 N CA -0.715 52.502 53.050 0.279 0.000 0.877 212 N CB 1.191 39.729 38.487 0.085 0.000 1.190 212 N HN 0.648 nan 8.380 nan 0.000 0.492 213 P HA -0.024 nan 4.420 nan 0.000 0.267 213 P C -0.371 177.165 177.300 0.395 0.000 1.200 213 P CA 0.228 63.594 63.100 0.444 0.000 0.772 213 P CB 1.365 33.439 31.700 0.624 0.000 0.855 214 Q N 2.268 122.282 119.800 0.358 0.000 2.353 214 Q HA 0.469 4.809 4.340 0.000 0.000 0.275 214 Q C -1.787 174.286 176.000 0.121 0.000 1.029 214 Q CA -0.633 55.280 55.803 0.184 0.000 0.848 214 Q CB 1.961 30.741 28.738 0.071 0.000 1.390 214 Q HN 0.505 nan 8.270 nan 0.000 0.401 215 F N 0.147 119.926 119.950 -0.286 0.000 2.643 215 F HA 0.867 5.394 4.527 0.000 0.000 0.314 215 F C -1.645 173.986 175.800 -0.282 0.000 1.096 215 F CA -0.910 56.761 58.000 -0.549 0.000 0.953 215 F CB 1.213 39.275 39.000 -1.564 0.000 1.345 215 F HN 0.125 nan 8.300 nan 0.000 0.468 216 V N 2.211 122.110 119.914 -0.024 0.000 2.656 216 V HA 0.651 4.771 4.120 0.000 0.000 0.307 216 V C -0.927 175.227 176.094 0.100 0.000 1.051 216 V CA -0.888 61.392 62.300 -0.034 0.000 0.893 216 V CB 1.800 33.638 31.823 0.025 0.000 0.999 216 V HN 0.805 nan 8.190 nan 0.000 0.426 217 V N 2.811 122.832 119.914 0.179 0.000 2.417 217 V HA 0.515 4.635 4.120 0.000 0.000 0.291 217 V C -0.280 175.875 176.094 0.103 0.000 1.024 217 V CA -0.344 62.086 62.300 0.218 0.000 0.861 217 V CB 1.570 33.664 31.823 0.451 0.000 0.985 217 V HN 1.015 nan 8.190 nan 0.000 0.436 218 C N 3.745 123.043 119.300 -0.003 0.000 2.561 218 C HA 0.607 5.067 4.460 0.000 0.000 0.319 218 C C -0.076 174.922 174.990 0.013 0.000 1.198 218 C CA -0.759 58.253 59.018 -0.011 0.000 1.665 218 C CB 1.554 29.249 27.740 -0.075 0.000 2.258 218 C HN 0.904 nan 8.230 nan 0.000 0.493 219 Q N 2.456 122.306 119.800 0.084 0.000 2.381 219 Q HA 0.620 4.960 4.340 0.000 0.000 0.263 219 Q C -0.191 175.914 176.000 0.175 0.000 1.030 219 Q CA -0.158 55.730 55.803 0.140 0.000 0.772 219 Q CB 0.515 29.333 28.738 0.133 0.000 1.232 219 Q HN 0.817 nan 8.270 nan 0.000 0.476 220 L N 1.780 123.174 121.223 0.284 0.000 7.140 220 L HA -0.425 3.915 4.340 0.000 0.000 0.053 220 L C 0.441 177.470 176.870 0.264 0.000 1.700 220 L CA 1.274 56.300 54.840 0.310 0.000 1.567 220 L CB -0.788 41.386 42.059 0.193 0.000 2.821 220 L HN 0.673 nan 8.230 nan 0.000 1.118 221 K N 0.069 120.577 120.400 0.181 0.000 2.437 221 K HA 0.292 4.612 4.320 0.000 0.000 0.198 221 K C -0.711 175.943 176.600 0.091 0.000 1.024 221 K CA -0.021 56.349 56.287 0.139 0.000 1.148 221 K CB 0.347 32.913 32.500 0.110 0.000 0.860 221 K HN 0.173 nan 8.250 nan 0.000 0.515 222 V N 3.169 123.136 119.914 0.088 0.000 2.370 222 V HA 0.097 4.217 4.120 0.000 0.000 0.283 222 V C -0.078 176.049 176.094 0.056 0.000 1.023 222 V CA -1.078 61.261 62.300 0.064 0.000 0.857 222 V CB 1.111 32.974 31.823 0.066 0.000 0.985 222 V HN 0.226 nan 8.190 nan 0.000 0.443 223 K N 5.721 126.143 120.400 0.036 0.000 2.292 223 K HA 0.354 4.674 4.320 0.000 0.000 0.290 223 K C 0.657 177.285 176.600 0.048 0.000 1.083 223 K CA -0.225 56.080 56.287 0.029 0.000 0.918 223 K CB 0.578 33.076 32.500 -0.003 0.000 1.089 223 K HN 0.776 nan 8.250 nan 0.000 0.473 224 I N -0.712 119.910 120.570 0.087 0.000 3.226 224 I HA 0.165 4.335 4.170 0.000 0.000 0.277 224 I C -0.409 175.830 176.117 0.203 0.000 1.243 224 I CA -0.082 61.288 61.300 0.116 0.000 1.459 224 I CB -0.089 37.979 38.000 0.114 0.000 1.093 224 I HN 0.548 nan 8.210 nan 0.000 0.453 225 Y N 0.774 121.091 120.300 0.027 0.000 2.480 225 Y HA 0.588 5.138 4.550 0.000 0.000 0.329 225 Y C -1.336 174.528 175.900 -0.059 0.000 1.127 225 Y CA -1.348 56.764 58.100 0.020 0.000 1.037 225 Y CB 1.953 40.489 38.460 0.128 0.000 1.320 225 Y HN -0.056 nan 8.280 nan 0.000 0.446 226 S N 3.941 119.033 115.700 -1.014 0.000 2.733 226 S HA 0.633 5.104 4.470 0.000 0.000 0.294 226 S C -1.118 172.756 174.600 -1.208 0.000 1.149 226 S CA -0.275 57.402 58.200 -0.871 0.000 1.034 226 S CB 0.424 63.351 63.200 -0.455 0.000 1.015 226 S HN 0.929 nan 8.310 nan 0.000 0.486 227 S N 4.163 119.157 115.700 -1.176 0.000 2.646 227 S HA 0.515 4.985 4.470 0.000 0.000 0.276 227 S C 0.230 174.571 174.600 -0.431 0.000 1.222 227 S CA -0.829 56.865 58.200 -0.842 0.000 1.014 227 S CB 0.586 63.168 63.200 -1.031 0.000 0.991 227 S HN 0.864 nan 8.310 nan 0.000 0.533 228 N N 0.956 119.515 118.700 -0.234 0.000 2.347 228 N HA 0.116 4.856 4.740 0.000 0.000 0.253 228 N C -0.211 175.257 175.510 -0.070 0.000 1.274 228 N CA -0.463 52.507 53.050 -0.134 0.000 0.941 228 N CB 0.549 38.992 38.487 -0.074 0.000 1.200 228 N HN 0.588 nan 8.380 nan 0.000 0.514 229 S N -1.362 114.316 115.700 -0.037 0.000 2.562 229 S HA 0.476 4.946 4.470 0.000 0.000 0.281 229 S C 0.434 175.079 174.600 0.075 0.000 1.333 229 S CA 0.638 58.851 58.200 0.022 0.000 1.052 229 S CB -1.097 62.100 63.200 -0.005 0.000 0.884 229 S HN 1.089 nan 8.310 nan 0.000 0.506 230 G N 4.517 113.412 108.800 0.159 0.000 2.705 230 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 230 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 230 G C -3.046 171.936 174.900 0.137 0.000 1.285 230 G CA -0.552 44.641 45.100 0.156 0.000 0.800 230 G HN 0.658 nan 8.290 nan 0.000 0.611 231 P HA 0.208 nan 4.420 nan 0.000 0.274 231 P C 1.269 178.410 177.300 -0.265 0.000 1.237 231 P CA 0.594 63.402 63.100 -0.486 0.000 0.793 231 P CB 1.059 32.326 31.700 -0.721 0.000 0.977 232 T N -0.479 113.897 114.554 -0.296 0.000 2.915 232 T HA -0.081 4.270 4.350 0.000 0.000 0.269 232 T C 0.820 175.446 174.700 -0.123 0.000 1.071 232 T CA 0.661 62.676 62.100 -0.141 0.000 1.132 232 T CB -0.063 68.739 68.868 -0.111 0.000 0.878 232 T HN 0.564 nan 8.240 nan 0.000 0.479 233 R N -0.152 120.262 120.500 -0.144 0.000 2.522 233 R HA 0.539 4.879 4.340 0.000 0.000 0.273 233 R C -1.906 174.414 176.300 0.034 0.000 1.133 233 R CA -0.791 55.283 56.100 -0.044 0.000 0.969 233 R CB 1.290 31.555 30.300 -0.058 0.000 1.235 233 R HN 0.098 nan 8.270 nan 0.000 0.433 234 R N 2.393 122.918 120.500 0.041 0.000 2.255 234 R HA 0.248 4.588 4.340 0.000 0.000 0.326 234 R C -1.088 175.293 176.300 0.135 0.000 0.986 234 R CA -0.236 55.914 56.100 0.082 0.000 0.847 234 R CB 1.185 31.518 30.300 0.054 0.000 1.111 234 R HN 0.703 nan 8.270 nan 0.000 0.452 235 E N 4.341 124.672 120.200 0.218 0.000 3.651 235 E HA 0.090 4.440 4.350 0.000 0.000 0.220 235 E C -1.260 175.499 176.600 0.264 0.000 1.222 235 E CA -0.466 56.081 56.400 0.245 0.000 1.114 235 E CB 0.124 30.037 29.700 0.356 0.000 1.278 235 E HN 0.824 nan 8.360 nan 0.000 0.412 236 D N 3.427 123.928 120.400 0.168 0.000 5.608 236 D HA -0.256 4.384 4.640 0.000 0.000 0.192 236 D C 0.074 176.439 176.300 0.109 0.000 0.974 236 D CA 2.036 56.113 54.000 0.128 0.000 1.048 236 D CB 0.019 40.887 40.800 0.114 0.000 1.155 236 D HN 0.745 nan 8.370 nan 0.000 0.650 237 K N 0.191 120.608 120.400 0.027 0.000 3.575 237 K HA -0.263 4.057 4.320 0.000 0.000 0.272 237 K C 0.032 176.465 176.600 -0.278 0.000 1.019 237 K CA 1.521 57.728 56.287 -0.133 0.000 1.123 237 K CB -1.354 31.000 32.500 -0.243 0.000 1.364 237 K HN 0.388 nan 8.250 nan 0.000 0.482 238 F N 0.821 120.808 119.950 0.061 0.000 2.480 238 F HA 0.567 5.094 4.527 0.000 0.000 0.329 238 F C 0.289 176.041 175.800 -0.079 0.000 1.091 238 F CA -0.637 57.340 58.000 -0.039 0.000 0.972 238 F CB 1.489 40.446 39.000 -0.071 0.000 1.150 238 F HN -0.164 nan 8.300 nan 0.000 0.467 239 M N 3.248 122.840 119.600 -0.014 0.000 2.393 239 M HA 0.449 4.929 4.480 0.000 0.000 0.299 239 M C -1.689 174.325 176.300 -0.477 0.000 1.103 239 M CA -0.669 54.533 55.300 -0.162 0.000 0.910 239 M CB 2.480 35.034 32.600 -0.076 0.000 1.659 239 M HN 0.483 nan 8.290 nan 0.000 0.445 240 Y N 1.438 121.501 120.300 -0.395 0.000 2.485 240 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 240 Y C -0.996 174.450 175.900 -0.756 0.000 0.998 240 Y CA -0.650 57.242 58.100 -0.347 0.000 1.059 240 Y CB 1.586 39.917 38.460 -0.216 0.000 1.234 240 Y HN 0.433 nan 8.280 nan 0.000 0.461 241 F N 1.187 121.102 119.950 -0.059 0.000 2.610 241 F HA 0.416 4.943 4.527 0.000 0.000 0.355 241 F C -0.530 175.095 175.800 -0.292 0.000 1.140 241 F CA -1.038 56.883 58.000 -0.133 0.000 1.037 241 F CB 1.271 40.142 39.000 -0.215 0.000 1.287 241 F HN 0.365 nan 8.300 nan 0.000 0.457 242 E N 2.839 122.955 120.200 -0.140 0.000 2.166 242 E HA 0.438 4.788 4.350 0.000 0.000 0.275 242 E C -1.006 175.451 176.600 -0.239 0.000 0.941 242 E CA -0.925 55.350 56.400 -0.208 0.000 0.784 242 E CB 1.702 31.343 29.700 -0.098 0.000 1.115 242 E HN 0.239 nan 8.360 nan 0.000 0.399 243 F N 2.795 122.663 119.950 -0.138 0.000 2.471 243 F HA 0.129 4.656 4.527 0.000 0.000 0.353 243 F C -1.181 174.520 175.800 -0.164 0.000 1.113 243 F CA -1.710 56.134 58.000 -0.259 0.000 1.262 243 F CB 0.158 38.907 39.000 -0.418 0.000 1.146 243 F HN 0.455 nan 8.300 nan 0.000 0.578 244 P HA -0.142 nan 4.420 nan 0.000 0.215 244 P C -0.462 176.843 177.300 0.008 0.000 1.153 244 P CA 1.457 64.575 63.100 0.030 0.000 0.853 244 P CB 0.220 31.952 31.700 0.053 0.000 0.788 245 Q N -1.683 118.107 119.800 -0.015 0.000 2.375 245 Q HA 0.416 4.756 4.340 0.000 0.000 0.271 245 Q C -2.648 173.281 176.000 -0.118 0.000 1.074 245 Q CA -2.337 53.435 55.803 -0.052 0.000 0.808 245 Q CB 0.747 29.460 28.738 -0.041 0.000 1.327 245 Q HN -0.130 nan 8.270 nan 0.000 0.441 246 P HA -0.064 nan 4.420 nan 0.000 0.261 246 P C -0.904 176.234 177.300 -0.271 0.000 1.183 246 P CA 0.104 63.016 63.100 -0.314 0.000 0.761 246 P CB 0.369 31.807 31.700 -0.437 0.000 0.785 247 L N 6.899 127.858 121.223 -0.441 0.000 2.315 247 L HA 0.305 4.645 4.340 0.000 0.000 0.283 247 L C -1.982 174.813 176.870 -0.125 0.000 1.089 247 L CA -2.231 52.365 54.840 -0.408 0.000 0.833 247 L CB 0.829 42.351 42.059 -0.895 0.000 1.170 247 L HN 0.229 nan 8.230 nan 0.000 0.442 248 P HA 0.032 nan 4.420 nan 0.000 0.271 248 P C -1.028 176.316 177.300 0.074 0.000 1.220 248 P CA 0.126 63.247 63.100 0.035 0.000 0.768 248 P CB 1.846 33.561 31.700 0.026 0.000 0.848 249 V N 4.736 124.721 119.914 0.119 0.000 2.971 249 V HA 0.630 4.750 4.120 0.000 0.000 0.309 249 V C -1.472 174.686 176.094 0.105 0.000 1.130 249 V CA -0.524 61.856 62.300 0.132 0.000 0.964 249 V CB 2.216 34.154 31.823 0.193 0.000 1.029 249 V HN 0.908 nan 8.190 nan 0.000 0.427 250 C N 5.294 124.660 119.300 0.110 0.000 2.931 250 C HA 0.843 5.303 4.460 0.000 0.000 0.370 250 C C 0.524 175.606 174.990 0.154 0.000 1.071 250 C CA 0.801 59.882 59.018 0.105 0.000 1.266 250 C CB 0.337 28.129 27.740 0.086 0.000 1.691 250 C HN 2.557 nan 8.230 nan 0.000 0.511 251 G N 5.349 114.264 108.800 0.193 0.000 2.503 251 G HA2 -0.073 3.887 3.960 0.000 0.000 0.235 251 G HA3 -0.073 3.887 3.960 0.000 0.000 0.235 251 G C -0.989 174.093 174.900 0.302 0.000 1.179 251 G CA 0.197 45.466 45.100 0.281 0.000 0.944 251 G HN 0.890 nan 8.290 nan 0.000 0.580 252 D N 1.216 121.819 120.400 0.339 0.000 2.295 252 D HA 0.547 5.187 4.640 0.000 0.000 0.248 252 D C 0.118 176.705 176.300 0.478 0.000 1.154 252 D CA 0.289 54.576 54.000 0.477 0.000 0.857 252 D CB 1.807 42.897 40.800 0.484 0.000 1.117 252 D HN 0.644 nan 8.370 nan 0.000 0.468 253 I N 0.769 121.609 120.570 0.450 0.000 2.608 253 I HA 0.348 4.518 4.170 0.000 0.000 0.295 253 I C -1.151 174.949 176.117 -0.029 0.000 1.049 253 I CA -0.860 60.572 61.300 0.219 0.000 1.063 253 I CB 2.256 40.374 38.000 0.198 0.000 1.248 253 I HN 0.065 nan 8.210 nan 0.000 0.424 254 K N 6.487 126.598 120.400 -0.482 0.000 2.270 254 K HA 0.702 5.022 4.320 0.000 0.000 0.255 254 K C -2.033 174.237 176.600 -0.550 0.000 0.936 254 K CA -0.594 55.134 56.287 -0.931 0.000 0.809 254 K CB 2.082 33.554 32.500 -1.714 0.000 1.131 254 K HN 0.500 nan 8.250 nan 0.000 0.427 255 V N 3.294 122.775 119.914 -0.722 0.000 2.531 255 V HA 0.349 4.469 4.120 0.000 0.000 0.301 255 V C -0.977 174.797 176.094 -0.533 0.000 1.034 255 V CA -0.777 61.168 62.300 -0.591 0.000 0.865 255 V CB 1.487 32.850 31.823 -0.766 0.000 0.995 255 V HN 0.900 nan 8.190 nan 0.000 0.424 256 E N 3.745 123.710 120.200 -0.392 0.000 2.224 256 E HA 0.613 4.963 4.350 0.000 0.000 0.265 256 E C -1.893 174.311 176.600 -0.660 0.000 0.878 256 E CA -0.530 55.596 56.400 -0.456 0.000 0.759 256 E CB 1.539 30.967 29.700 -0.453 0.000 1.164 256 E HN 0.466 nan 8.360 nan 0.000 0.414 257 F N 3.561 123.022 119.950 -0.815 0.000 2.458 257 F HA 0.556 5.083 4.527 0.000 0.000 0.330 257 F C -0.485 174.881 175.800 -0.723 0.000 1.082 257 F CA -0.313 57.312 58.000 -0.625 0.000 0.995 257 F CB 0.989 39.583 39.000 -0.677 0.000 1.170 257 F HN 0.389 nan 8.300 nan 0.000 0.478 258 F N -0.170 119.812 119.950 0.054 0.000 2.620 258 F HA 0.385 4.912 4.527 0.000 0.000 0.320 258 F C -0.677 175.157 175.800 0.057 0.000 1.069 258 F CA -1.148 56.869 58.000 0.028 0.000 0.953 258 F CB 1.244 40.238 39.000 -0.010 0.000 1.322 258 F HN 0.351 nan 8.300 nan 0.000 0.479 259 H N 1.407 120.563 119.070 0.142 0.000 2.504 259 H HA 0.420 4.976 4.556 0.000 0.000 0.322 259 H C -1.042 174.353 175.328 0.111 0.000 1.055 259 H CA -0.882 55.204 56.048 0.062 0.000 1.231 259 H CB 0.896 30.645 29.762 -0.021 0.000 1.417 259 H HN 0.214 nan 8.280 nan 0.000 0.472 260 K N 4.539 124.710 120.400 -0.382 0.000 2.292 260 K HA 0.080 4.400 4.320 0.000 0.000 0.290 260 K C -0.272 176.009 176.600 -0.532 0.000 1.083 260 K CA -0.412 55.682 56.287 -0.323 0.000 0.918 260 K CB 0.788 33.190 32.500 -0.163 0.000 1.089 260 K HN 0.651 nan 8.250 nan 0.000 0.473 261 Q N 2.841 122.440 119.800 -0.335 0.000 2.256 261 Q HA 0.081 4.421 4.340 0.000 0.000 0.254 261 Q C -0.655 175.305 176.000 -0.066 0.000 0.916 261 Q CA -0.474 55.228 55.803 -0.168 0.000 0.932 261 Q CB 0.592 29.349 28.738 0.031 0.000 1.207 261 Q HN 0.504 nan 8.270 nan 0.000 0.426 262 N N 3.572 122.258 118.700 -0.022 0.000 2.293 262 N HA -0.061 4.680 4.740 0.000 0.000 0.253 262 N C -0.748 174.762 175.510 0.000 0.000 1.248 262 N CA 0.037 53.083 53.050 -0.006 0.000 0.845 262 N CB 0.368 38.867 38.487 0.020 0.000 1.073 262 N HN 0.570 nan 8.380 nan 0.000 0.464 263 K N -0.164 120.231 120.400 -0.008 0.000 3.035 263 K HA -0.213 4.107 4.320 0.000 0.000 0.262 263 K C -0.862 175.735 176.600 -0.006 0.000 1.024 263 K CA 1.061 57.344 56.287 -0.006 0.000 0.748 263 K CB -1.785 30.716 32.500 0.002 0.000 1.247 263 K HN 0.837 nan 8.250 nan 0.000 0.482 264 M N -0.054 119.538 119.600 -0.013 0.000 2.255 264 M HA 0.217 4.697 4.480 0.000 0.000 0.275 264 M C 1.267 177.552 176.300 -0.026 0.000 1.050 264 M CA -0.540 54.754 55.300 -0.010 0.000 0.978 264 M CB 1.862 34.467 32.600 0.008 0.000 1.761 264 M HN -0.149 nan 8.290 nan 0.000 0.479 265 L N 1.875 123.081 121.223 -0.028 0.000 1.956 265 L HA -0.174 4.166 4.340 0.000 0.000 0.216 265 L C 1.485 178.324 176.870 -0.052 0.000 1.073 265 L CA 1.289 56.102 54.840 -0.044 0.000 0.762 265 L CB -0.775 41.260 42.059 -0.039 0.000 0.889 265 L HN 0.643 nan 8.230 nan 0.000 0.433 266 K N 3.296 123.678 120.400 -0.031 0.000 2.447 266 K HA 0.029 4.349 4.320 0.000 0.000 0.281 266 K C -0.534 176.061 176.600 -0.009 0.000 1.031 266 K CA 0.175 56.449 56.287 -0.022 0.000 1.019 266 K CB 0.300 32.804 32.500 0.007 0.000 0.918 266 K HN 0.342 nan 8.250 nan 0.000 0.476 267 K N 2.263 122.649 120.400 -0.024 0.000 2.106 267 K HA 0.328 4.649 4.320 0.000 0.000 0.246 267 K C -0.775 175.912 176.600 0.144 0.000 0.987 267 K CA -0.858 55.440 56.287 0.018 0.000 0.904 267 K CB 0.999 33.456 32.500 -0.072 0.000 1.071 267 K HN 0.431 nan 8.250 nan 0.000 0.453 268 D N 1.736 122.276 120.400 0.233 0.000 2.225 268 D HA 0.117 4.758 4.640 0.000 0.000 0.248 268 D C -0.623 175.881 176.300 0.341 0.000 1.096 268 D CA -0.299 53.885 54.000 0.307 0.000 0.863 268 D CB 1.320 42.377 40.800 0.429 0.000 1.156 268 D HN 0.318 nan 8.370 nan 0.000 0.450 269 K N 2.428 123.005 120.400 0.295 0.000 2.379 269 K HA 0.157 4.477 4.320 0.000 0.000 0.284 269 K C 1.114 177.833 176.600 0.198 0.000 1.044 269 K CA 0.108 56.514 56.287 0.199 0.000 0.974 269 K CB 1.319 33.911 32.500 0.154 0.000 0.962 269 K HN 0.327 nan 8.250 nan 0.000 0.474 270 M N 2.445 122.080 119.600 0.058 0.000 2.369 270 M HA 0.155 4.635 4.480 0.000 0.000 0.254 270 M C 0.144 176.708 176.300 0.441 0.000 1.136 270 M CA 1.047 56.462 55.300 0.192 0.000 1.190 270 M CB 0.228 32.767 32.600 -0.100 0.000 1.289 270 M HN 0.615 nan 8.290 nan 0.000 0.468 271 F N -1.212 118.811 119.950 0.121 0.000 2.926 271 F HA 0.563 5.090 4.527 0.000 0.000 0.321 271 F C -1.223 174.645 175.800 0.112 0.000 1.168 271 F CA -1.609 56.425 58.000 0.055 0.000 0.890 271 F CB 0.812 39.759 39.000 -0.087 0.000 1.357 271 F HN 0.308 nan 8.300 nan 0.000 0.468 272 H N -0.420 118.831 119.070 0.302 0.000 3.014 272 H HA 0.800 5.356 4.556 0.000 0.000 0.337 272 H C -1.847 173.672 175.328 0.319 0.000 1.320 272 H CA -1.324 54.779 56.048 0.091 0.000 1.128 272 H CB 2.204 31.902 29.762 -0.106 0.000 1.862 272 H HN 1.245 nan 8.280 nan 0.000 0.536 273 F N -1.658 118.446 119.950 0.256 0.000 2.688 273 F HA 0.612 5.139 4.527 0.000 0.000 0.308 273 F C -2.345 173.569 175.800 0.190 0.000 1.117 273 F CA -1.615 56.526 58.000 0.234 0.000 0.976 273 F CB 0.884 40.012 39.000 0.212 0.000 1.291 273 F HN 0.604 nan 8.300 nan 0.000 0.439 274 W N 2.682 124.258 121.300 0.459 0.000 2.551 274 W HA 0.830 5.490 4.660 0.000 0.000 0.330 274 W C -1.136 175.704 176.519 0.535 0.000 1.063 274 W CA -0.872 56.721 57.345 0.413 0.000 1.222 274 W CB 2.123 31.770 29.460 0.312 0.000 1.349 274 W HN 0.537 nan 8.180 nan 0.000 0.536 275 V N 2.470 122.830 119.914 0.745 0.000 3.147 275 V HA 0.417 4.537 4.120 0.000 0.000 0.306 275 V C -0.928 175.494 176.094 0.546 0.000 1.209 275 V CA -1.256 61.408 62.300 0.607 0.000 1.023 275 V CB 2.327 34.420 31.823 0.452 0.000 1.059 275 V HN 0.518 nan 8.190 nan 0.000 0.435 276 N N 0.555 119.519 118.700 0.440 0.000 2.354 276 N HA 0.192 4.933 4.740 0.000 0.000 0.287 276 N C 1.028 176.658 175.510 0.199 0.000 1.016 276 N CA 0.392 53.627 53.050 0.308 0.000 0.871 276 N CB 2.381 40.994 38.487 0.211 0.000 1.299 276 N HN 0.905 nan 8.380 nan 0.000 0.482 277 T N 1.307 115.926 114.554 0.110 0.000 2.822 277 T HA -0.183 4.167 4.350 0.000 0.000 0.270 277 T C 1.658 176.303 174.700 -0.091 0.000 1.064 277 T CA 0.866 62.920 62.100 -0.078 0.000 1.131 277 T CB -0.501 68.314 68.868 -0.087 0.000 0.858 277 T HN 0.512 nan 8.240 nan 0.000 0.483 278 F N 1.797 121.642 119.950 -0.174 0.000 2.161 278 F HA 0.071 4.598 4.527 0.000 0.000 0.300 278 F C 1.295 176.747 175.800 -0.580 0.000 1.089 278 F CA 0.854 58.592 58.000 -0.436 0.000 1.282 278 F CB -0.385 38.253 39.000 -0.603 0.000 1.010 278 F HN 0.183 nan 8.300 nan 0.000 0.485 279 F N -0.727 119.119 119.950 -0.173 0.000 2.797 279 F HA 0.098 4.625 4.527 0.000 0.000 0.302 279 F C 1.571 177.198 175.800 -0.289 0.000 1.130 279 F CA -0.086 57.726 58.000 -0.314 0.000 1.387 279 F CB -0.658 38.112 39.000 -0.383 0.000 1.107 279 F HN -0.057 nan 8.300 nan 0.000 0.577 280 I N -0.211 120.255 120.570 -0.174 0.000 2.277 280 I HA -0.011 4.159 4.170 0.000 0.000 0.243 280 I C -0.817 175.188 176.117 -0.186 0.000 1.094 280 I CA 0.133 61.318 61.300 -0.191 0.000 1.393 280 I CB -1.872 35.908 38.000 -0.367 0.000 1.078 280 I HN -0.051 nan 8.210 nan 0.000 0.417 314 E N -0.582 119.496 120.200 -0.203 0.000 2.783 314 E HA 0.039 4.389 4.350 0.000 0.000 0.205 314 E C -0.105 176.425 176.600 -0.116 0.000 0.955 314 E CA -0.310 55.948 56.400 -0.237 0.000 1.594 314 E CB -0.000 29.457 29.700 -0.405 0.000 1.686 314 E HN 0.109 nan 8.360 nan 0.000 0.902 315 Y N 1.559 121.878 120.300 0.031 0.000 2.392 315 Y HA 0.605 5.155 4.550 0.000 0.000 0.323 315 Y C 0.002 175.951 175.900 0.081 0.000 1.291 315 Y CA -2.017 56.109 58.100 0.044 0.000 1.345 315 Y CB 0.066 38.534 38.460 0.013 0.000 1.320 315 Y HN -0.162 nan 8.280 nan 0.000 0.518 316 L N 1.731 123.136 121.223 0.302 0.000 2.331 316 L HA 0.470 4.810 4.340 0.000 0.000 0.278 316 L C -0.266 176.704 176.870 0.166 0.000 1.106 316 L CA -0.361 54.590 54.840 0.185 0.000 0.824 316 L CB 0.706 42.848 42.059 0.138 0.000 1.142 316 L HN 0.457 nan 8.230 nan 0.000 0.443 317 V N 4.291 124.231 119.914 0.044 0.000 2.555 317 V HA 0.522 4.642 4.120 0.000 0.000 0.302 317 V C -0.483 175.562 176.094 -0.081 0.000 1.038 317 V CA -0.705 61.517 62.300 -0.130 0.000 0.887 317 V CB 2.218 33.892 31.823 -0.247 0.000 0.991 317 V HN 0.499 nan 8.190 nan 0.000 0.434 318 L N 5.255 126.426 121.223 -0.087 0.000 2.376 318 L HA 0.688 5.029 4.340 0.000 0.000 0.275 318 L C -0.160 176.638 176.870 -0.119 0.000 0.987 318 L CA -0.000 54.810 54.840 -0.050 0.000 0.828 318 L CB 1.864 43.958 42.059 0.058 0.000 1.249 318 L HN 0.918 nan 8.230 nan 0.000 0.409 319 T N 3.628 118.103 114.554 -0.131 0.000 2.771 319 T HA 0.654 5.004 4.350 0.000 0.000 0.281 319 T C -0.325 174.261 174.700 -0.190 0.000 0.982 319 T CA -0.648 61.357 62.100 -0.158 0.000 0.978 319 T CB 1.202 69.993 68.868 -0.129 0.000 0.930 319 T HN 0.496 nan 8.240 nan 0.000 0.447 320 L N 4.326 125.395 121.223 -0.256 0.000 2.305 320 L HA 0.492 4.832 4.340 0.000 0.000 0.284 320 L C 1.114 177.797 176.870 -0.311 0.000 1.013 320 L CA -0.972 53.684 54.840 -0.307 0.000 0.819 320 L CB 1.797 43.583 42.059 -0.454 0.000 1.227 320 L HN 0.941 nan 8.230 nan 0.000 0.417 321 T N -1.699 112.705 114.554 -0.251 0.000 2.816 321 T HA 0.153 4.503 4.350 0.000 0.000 0.282 321 T C 1.048 175.610 174.700 -0.230 0.000 0.993 321 T CA -0.679 61.286 62.100 -0.226 0.000 0.994 321 T CB 1.612 70.385 68.868 -0.159 0.000 1.025 321 T HN 0.632 nan 8.240 nan 0.000 0.529 322 K N 0.639 120.938 120.400 -0.167 0.000 2.113 322 K HA -0.225 4.095 4.320 0.000 0.000 0.208 322 K C 1.686 178.167 176.600 -0.198 0.000 1.047 322 K CA 2.103 58.286 56.287 -0.174 0.000 0.928 322 K CB -0.458 31.988 32.500 -0.090 0.000 0.716 322 K HN 0.665 nan 8.250 nan 0.000 0.446 323 N N 1.010 119.623 118.700 -0.145 0.000 2.381 323 N HA -0.106 4.634 4.740 0.000 0.000 0.182 323 N C 0.606 176.034 175.510 -0.137 0.000 1.025 323 N CA 1.249 54.225 53.050 -0.123 0.000 0.888 323 N CB 0.053 38.483 38.487 -0.096 0.000 0.965 323 N HN 0.235 nan 8.380 nan 0.000 0.438 324 D N -0.005 120.292 120.400 -0.171 0.000 2.340 324 D HA 0.077 4.717 4.640 0.000 0.000 0.220 324 D C -0.087 176.127 176.300 -0.144 0.000 1.039 324 D CA 0.268 54.166 54.000 -0.171 0.000 0.866 324 D CB 0.307 40.981 40.800 -0.210 0.000 0.913 324 D HN 0.272 nan 8.370 nan 0.000 0.523 325 L N 0.985 122.102 121.223 -0.176 0.000 2.295 325 L HA 0.205 4.545 4.340 0.000 0.000 0.285 325 L C 1.187 177.987 176.870 -0.116 0.000 1.035 325 L CA -0.853 53.904 54.840 -0.138 0.000 0.806 325 L CB 1.668 43.503 42.059 -0.373 0.000 1.214 325 L HN -0.362 nan 8.230 nan 0.000 0.426 326 D N 1.191 121.540 120.400 -0.085 0.000 2.133 326 D HA -0.229 4.411 4.640 0.000 0.000 0.192 326 D C 1.725 177.922 176.300 -0.172 0.000 1.001 326 D CA 1.812 55.690 54.000 -0.204 0.000 0.844 326 D CB 0.253 40.705 40.800 -0.580 0.000 0.944 326 D HN 0.525 nan 8.370 nan 0.000 0.447 327 K N -0.535 119.778 120.400 -0.145 0.000 2.350 327 K HA 0.232 4.552 4.320 0.000 0.000 0.196 327 K C 1.924 178.501 176.600 -0.039 0.000 1.084 327 K CA 0.496 56.764 56.287 -0.032 0.000 0.967 327 K CB 0.274 32.815 32.500 0.068 0.000 0.950 327 K HN -0.001 nan 8.250 nan 0.000 0.512 328 A N 2.239 124.974 122.820 -0.143 0.000 1.972 328 A HA -0.229 4.091 4.320 0.000 0.000 0.219 328 A C 1.637 179.089 177.584 -0.220 0.000 1.169 328 A CA 1.958 53.794 52.037 -0.335 0.000 0.635 328 A CB -1.063 17.287 19.000 -1.083 0.000 0.810 328 A HN 0.719 nan 8.150 nan 0.000 0.446 329 N N -0.562 118.027 118.700 -0.184 0.000 2.348 329 N HA -0.179 4.561 4.740 0.000 0.000 0.185 329 N C 1.172 176.649 175.510 -0.055 0.000 1.019 329 N CA 1.458 54.438 53.050 -0.117 0.000 0.880 329 N CB -0.144 38.287 38.487 -0.095 0.000 0.965 329 N HN 0.207 nan 8.380 nan 0.000 0.437 330 K N 0.004 120.384 120.400 -0.033 0.000 2.487 330 K HA -0.028 4.292 4.320 0.000 0.000 0.192 330 K C -0.027 176.585 176.600 0.020 0.000 1.027 330 K CA 0.337 56.622 56.287 -0.002 0.000 1.054 330 K CB -0.173 32.329 32.500 0.004 0.000 0.824 330 K HN 0.380 nan 8.250 nan 0.000 0.510 331 D N 1.550 121.975 120.400 0.041 0.000 2.994 331 D HA 0.019 4.659 4.640 0.000 0.000 0.240 331 D C 0.849 177.183 176.300 0.057 0.000 1.195 331 D CA 0.049 54.105 54.000 0.093 0.000 0.957 331 D CB 0.278 41.205 40.800 0.212 0.000 1.105 331 D HN -0.230 nan 8.370 nan 0.000 0.477 332 K N 0.649 121.067 120.400 0.030 0.000 2.113 332 K HA -0.136 4.185 4.320 0.000 0.000 0.208 332 K C 1.595 178.202 176.600 0.011 0.000 1.047 332 K CA 1.074 57.369 56.287 0.014 0.000 0.928 332 K CB -0.644 31.861 32.500 0.009 0.000 0.716 332 K HN 0.353 nan 8.250 nan 0.000 0.446 333 A N 1.853 124.681 122.820 0.013 0.000 2.250 333 A HA -0.043 4.277 4.320 0.000 0.000 0.208 333 A C -0.125 177.446 177.584 -0.020 0.000 1.254 333 A CA -0.085 51.948 52.037 -0.005 0.000 0.858 333 A CB -0.687 18.308 19.000 -0.009 0.000 0.820 333 A HN 0.359 nan 8.150 nan 0.000 0.484 334 N N -0.277 118.422 118.700 -0.002 0.000 2.702 334 N HA -0.215 4.525 4.740 0.000 0.000 0.255 334 N C 0.778 176.241 175.510 -0.078 0.000 0.983 334 N CA 1.241 54.282 53.050 -0.013 0.000 0.768 334 N CB -0.643 37.834 38.487 -0.017 0.000 0.918 334 N HN 0.737 nan 8.380 nan 0.000 0.540 335 R N -1.051 119.383 120.500 -0.109 0.000 2.206 335 R HA 0.075 4.415 4.340 0.000 0.000 0.198 335 R C 0.978 176.927 176.300 -0.585 0.000 0.986 335 R CA 0.733 56.647 56.100 -0.310 0.000 1.029 335 R CB 0.129 30.229 30.300 -0.333 0.000 0.966 335 R HN 0.324 nan 8.270 nan 0.000 0.487 336 Y N -1.224 118.863 120.300 -0.355 0.000 2.535 336 Y HA 0.263 4.814 4.550 0.000 0.000 0.266 336 Y C 0.078 175.428 175.900 -0.916 0.000 1.088 336 Y CA 0.063 57.722 58.100 -0.736 0.000 1.285 336 Y CB 0.745 38.651 38.460 -0.923 0.000 1.166 336 Y HN -0.205 nan 8.280 nan 0.000 0.525 337 F N -0.679 119.186 119.950 -0.141 0.000 2.569 337 F HA 0.398 4.925 4.527 0.000 0.000 0.312 337 F C 0.118 175.820 175.800 -0.162 0.000 1.109 337 F CA -1.639 56.187 58.000 -0.290 0.000 0.919 337 F CB 1.360 40.038 39.000 -0.538 0.000 1.211 337 F HN -0.324 nan 8.300 nan 0.000 0.446 338 S N 3.188 118.919 115.700 0.051 0.000 2.617 338 S HA 0.598 5.069 4.470 0.000 0.000 0.269 338 S C -2.607 172.044 174.600 0.085 0.000 1.292 338 S CA -1.203 57.024 58.200 0.044 0.000 1.010 338 S CB 1.168 64.385 63.200 0.030 0.000 0.944 338 S HN 0.393 nan 8.310 nan 0.000 0.536 339 P HA 0.219 nan 4.420 nan 0.000 0.272 339 P C -0.209 177.117 177.300 0.044 0.000 1.240 339 P CA -0.037 63.084 63.100 0.035 0.000 0.791 339 P CB 0.176 31.882 31.700 0.010 0.000 0.978 340 N N -2.762 115.952 118.700 0.023 0.000 2.946 340 N HA -0.205 4.535 4.740 0.000 0.000 0.207 340 N C 0.133 175.644 175.510 0.002 0.000 0.906 340 N CA 0.706 53.757 53.050 0.000 0.000 1.035 340 N CB -2.113 36.373 38.487 -0.003 0.000 0.998 340 N HN 0.464 nan 8.380 nan 0.000 0.595 341 F N 3.159 123.050 119.950 -0.098 0.000 2.629 341 F HA 0.170 4.698 4.527 0.000 0.000 0.377 341 F C 0.670 176.356 175.800 -0.191 0.000 1.101 341 F CA 0.689 58.607 58.000 -0.136 0.000 1.301 341 F CB 0.408 39.330 39.000 -0.130 0.000 1.062 341 F HN -0.066 nan 8.300 nan 0.000 0.583 342 K N 4.170 123.997 120.400 -0.954 0.000 2.532 342 K HA 0.642 4.962 4.320 0.000 0.000 0.265 342 K C -1.805 174.247 176.600 -0.912 0.000 0.948 342 K CA -1.106 54.740 56.287 -0.735 0.000 0.842 342 K CB 2.580 34.877 32.500 -0.338 0.000 1.392 342 K HN 0.307 nan 8.250 nan 0.000 0.436 343 V N 2.482 122.041 119.914 -0.592 0.000 2.409 343 V HA 0.301 4.421 4.120 0.000 0.000 0.290 343 V C -0.761 175.248 176.094 -0.141 0.000 1.017 343 V CA -0.907 61.211 62.300 -0.304 0.000 0.841 343 V CB 1.399 33.091 31.823 -0.219 0.000 1.003 343 V HN 0.595 nan 8.190 nan 0.000 0.426 344 K N 5.487 125.885 120.400 -0.003 0.000 2.156 344 K HA 0.718 5.038 4.320 0.000 0.000 0.271 344 K C -1.100 175.530 176.600 0.049 0.000 0.995 344 K CA -0.546 55.717 56.287 -0.040 0.000 0.890 344 K CB 2.012 34.494 32.500 -0.030 0.000 1.073 344 K HN 0.487 nan 8.250 nan 0.000 0.454 345 L N 3.437 124.612 121.223 -0.080 0.000 2.329 345 L HA 0.453 4.793 4.340 0.000 0.000 0.279 345 L C -1.029 175.682 176.870 -0.265 0.000 1.014 345 L CA -1.130 53.750 54.840 0.067 0.000 0.814 345 L CB 0.675 42.848 42.059 0.190 0.000 1.257 345 L HN 0.486 nan 8.230 nan 0.000 0.424 346 Y N 2.350 122.532 120.300 -0.195 0.000 2.328 346 Y HA 0.619 5.169 4.550 0.000 0.000 0.336 346 Y C -0.421 175.241 175.900 -0.396 0.000 0.960 346 Y CA -0.698 57.209 58.100 -0.321 0.000 1.134 346 Y CB 1.342 39.430 38.460 -0.620 0.000 1.166 346 Y HN 0.264 nan 8.280 nan 0.000 0.464 347 F N 0.046 120.084 119.950 0.147 0.000 2.631 347 F HA 0.811 5.338 4.527 0.000 0.000 0.328 347 F C 0.060 175.964 175.800 0.174 0.000 1.067 347 F CA -1.061 57.066 58.000 0.212 0.000 0.969 347 F CB 2.275 41.342 39.000 0.113 0.000 1.332 347 F HN 0.344 nan 8.300 nan 0.000 0.490 348 T N -2.129 112.677 114.554 0.420 0.000 2.896 348 T HA 0.529 4.879 4.350 0.000 0.000 0.297 348 T C -1.281 173.559 174.700 0.233 0.000 1.108 348 T CA -1.296 60.971 62.100 0.278 0.000 1.004 348 T CB 1.813 70.831 68.868 0.251 0.000 1.159 348 T HN 0.488 nan 8.240 nan 0.000 0.499 349 K N 2.253 122.740 120.400 0.145 0.000 2.285 349 K HA 0.295 4.615 4.320 0.000 0.000 0.286 349 K C 1.730 178.387 176.600 0.094 0.000 1.072 349 K CA -0.153 56.190 56.287 0.092 0.000 0.913 349 K CB 1.024 33.550 32.500 0.043 0.000 1.067 349 K HN 0.882 nan 8.250 nan 0.000 0.479 350 T N -0.442 114.165 114.554 0.089 0.000 2.624 350 T HA -0.187 4.163 4.350 0.000 0.000 0.268 350 T C 1.428 176.161 174.700 0.055 0.000 1.041 350 T CA 1.477 63.624 62.100 0.078 0.000 1.159 350 T CB -0.801 68.104 68.868 0.061 0.000 0.863 350 T HN 0.403 nan 8.240 nan 0.000 0.434 351 V N 0.000 119.936 119.914 0.037 0.000 2.409 351 V HA 0.000 4.120 4.120 0.000 0.000 0.244 351 V CA 0.000 62.315 62.300 0.025 0.000 1.235 351 V CB 0.000 31.829 31.823 0.010 0.000 1.184 351 V HN 0.000 nan 8.190 nan 0.000 0.556