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 2wuy_1_A DATA FIRST_RESID 8 DATA SEQUENCE PTIGRTYVYD NKYYKNLGAV IKNAXXXXXX XXXXXXXXXX XPLDNYLVAE DATA SEQUENCE DPFLGPGKNQ KLTLFKEIRN VKPDTMKLVV GWKGKEFYRE TWTRFMEDSF DATA SEQUENCE PIVNDQEVMD VFLVVNMRPT RPNRCYKFLA QHALRCDPDY VPHDVIRIVE DATA SEQUENCE PSWVGSNNEY RISLAKXXXX XXXXXXXXXY TNSFEQFIDR VIWENFYKPI DATA SEQUENCE VYIGTDSAEE EEILLEVSLV FKVKEFAPDA PLFTGPAY 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.312 177.300 0.019 0.000 1.155 8 P CA 0.000 63.110 63.100 0.016 0.000 0.800 8 P CB 0.000 31.708 31.700 0.013 0.000 0.726 9 T N 2.261 116.829 114.554 0.023 0.000 2.882 9 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 9 T C 0.284 175.000 174.700 0.026 0.000 0.992 9 T CA -0.641 61.475 62.100 0.028 0.000 1.076 9 T CB 0.232 69.120 68.868 0.034 0.000 0.961 9 T HN 0.466 nan 8.240 nan 0.000 0.490 10 I N 1.583 122.170 120.570 0.029 0.000 2.412 10 I HA 0.819 4.989 4.170 -0.000 0.000 0.296 10 I C 0.505 176.643 176.117 0.034 0.000 0.987 10 I CA -1.014 60.301 61.300 0.026 0.000 1.180 10 I CB 1.469 39.480 38.000 0.019 0.000 1.340 10 I HN 0.640 nan 8.210 nan 0.000 0.455 11 G N 5.699 114.518 108.800 0.031 0.000 2.390 11 G HA2 0.556 4.516 3.960 -0.000 0.000 0.270 11 G HA3 0.556 4.516 3.960 -0.000 0.000 0.270 11 G C -0.532 174.388 174.900 0.033 0.000 1.211 11 G CA -0.809 44.316 45.100 0.040 0.000 0.842 11 G HN 0.986 nan 8.290 nan 0.000 0.519 12 R N 0.192 120.723 120.500 0.051 0.000 2.698 12 R HA 0.738 5.078 4.340 -0.000 0.000 0.275 12 R C -0.978 175.351 176.300 0.049 0.000 1.001 12 R CA -0.776 55.334 56.100 0.017 0.000 0.896 12 R CB 1.770 32.078 30.300 0.014 0.000 1.218 12 R HN 0.567 nan 8.270 nan 0.000 0.462 13 T N -0.504 114.021 114.554 -0.048 0.000 2.907 13 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 13 T C -0.986 173.629 174.700 -0.142 0.000 1.043 13 T CA -0.660 61.468 62.100 0.045 0.000 1.003 13 T CB 1.321 70.244 68.868 0.092 0.000 1.084 13 T HN 0.535 nan 8.240 nan 0.000 0.483 14 Y N -0.209 120.190 120.300 0.164 0.000 2.553 14 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 14 Y C -0.686 175.280 175.900 0.110 0.000 1.019 14 Y CA -1.173 56.969 58.100 0.071 0.000 1.032 14 Y CB 2.621 41.107 38.460 0.043 0.000 1.284 14 Y HN 0.632 nan 8.280 nan 0.000 0.466 15 V N 2.523 122.469 119.914 0.053 0.000 2.444 15 V HA 0.372 4.492 4.120 -0.000 0.000 0.294 15 V C -1.483 174.499 176.094 -0.188 0.000 1.022 15 V CA -1.165 61.069 62.300 -0.109 0.000 0.850 15 V CB 1.227 32.866 31.823 -0.306 0.000 0.992 15 V HN 0.603 nan 8.190 nan 0.000 0.426 16 Y N 2.299 122.627 120.300 0.045 0.000 2.388 16 Y HA 0.405 4.955 4.550 -0.000 0.000 0.328 16 Y C 0.556 176.477 175.900 0.034 0.000 0.963 16 Y CA -0.669 57.456 58.100 0.041 0.000 1.240 16 Y CB 1.205 39.694 38.460 0.049 0.000 1.118 16 Y HN 0.865 nan 8.280 nan 0.000 0.484 17 D N 3.277 123.743 120.400 0.110 0.000 2.740 17 D HA -0.293 4.346 4.640 -0.000 0.000 0.231 17 D C 0.107 176.445 176.300 0.063 0.000 1.194 17 D CA 1.401 55.451 54.000 0.083 0.000 0.673 17 D CB -0.913 39.955 40.800 0.113 0.000 0.995 17 D HN 0.827 nan 8.370 nan 0.000 0.411 18 N N -1.080 117.602 118.700 -0.030 0.000 2.778 18 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 18 N C -0.613 174.885 175.510 -0.020 0.000 1.069 18 N CA 1.365 54.380 53.050 -0.058 0.000 0.831 18 N CB -0.765 37.791 38.487 0.114 0.000 1.142 18 N HN 0.623 nan 8.380 nan 0.000 0.573 19 K N 0.523 120.925 120.400 0.003 0.000 2.240 19 K HA 0.319 4.639 4.320 -0.000 0.000 0.271 19 K C -0.507 176.113 176.600 0.033 0.000 1.018 19 K CA -0.292 56.057 56.287 0.104 0.000 0.874 19 K CB 0.694 33.328 32.500 0.224 0.000 1.098 19 K HN 0.051 nan 8.250 nan 0.000 0.458 20 Y N 1.876 122.220 120.300 0.073 0.000 2.342 20 Y HA 0.310 4.859 4.550 -0.000 0.000 0.334 20 Y C -0.299 175.591 175.900 -0.016 0.000 1.067 20 Y CA -0.574 57.609 58.100 0.139 0.000 1.128 20 Y CB 0.951 39.465 38.460 0.090 0.000 1.200 20 Y HN 0.432 nan 8.280 nan 0.000 0.464 21 Y N 1.300 121.789 120.300 0.314 0.000 2.536 21 Y HA 0.536 5.086 4.550 -0.000 0.000 0.347 21 Y C -0.302 175.748 175.900 0.250 0.000 1.000 21 Y CA -1.286 56.971 58.100 0.262 0.000 1.051 21 Y CB 2.342 40.971 38.460 0.281 0.000 1.259 21 Y HN 0.407 nan 8.280 nan 0.000 0.468 22 K N 1.975 122.578 120.400 0.338 0.000 2.435 22 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 22 K C -1.253 175.487 176.600 0.234 0.000 0.954 22 K CA -1.028 55.408 56.287 0.248 0.000 0.820 22 K CB 1.178 33.772 32.500 0.157 0.000 1.292 22 K HN 0.840 nan 8.250 nan 0.000 0.436 23 N N 4.282 123.102 118.700 0.200 0.000 2.483 23 N HA -0.059 4.680 4.740 -0.000 0.000 0.264 23 N C 0.839 176.434 175.510 0.142 0.000 1.197 23 N CA -0.042 53.111 53.050 0.173 0.000 0.927 23 N CB 0.882 39.456 38.487 0.145 0.000 1.065 23 N HN 0.648 nan 8.380 nan 0.000 0.461 24 L N 3.192 124.506 121.223 0.151 0.000 2.043 24 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 24 L C 2.240 179.168 176.870 0.097 0.000 1.075 24 L CA 2.323 57.237 54.840 0.124 0.000 0.752 24 L CB -0.962 41.181 42.059 0.140 0.000 0.891 24 L HN 0.825 nan 8.230 nan 0.000 0.432 25 G N -1.415 107.447 108.800 0.102 0.000 2.442 25 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 25 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 25 G C 1.534 176.472 174.900 0.063 0.000 1.141 25 G CA 0.752 45.900 45.100 0.079 0.000 0.763 25 G HN 0.623 nan 8.290 nan 0.000 0.554 26 A N -0.294 122.567 122.820 0.068 0.000 2.016 26 A HA 0.315 4.634 4.320 -0.000 0.000 0.217 26 A C 2.491 180.106 177.584 0.051 0.000 1.162 26 A CA 1.275 53.346 52.037 0.056 0.000 0.662 26 A CB -0.157 18.879 19.000 0.060 0.000 0.812 26 A HN 0.220 nan 8.150 nan 0.000 0.450 27 V N -0.311 119.638 119.914 0.059 0.000 2.407 27 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 27 V C 2.324 178.441 176.094 0.039 0.000 1.041 27 V CA 1.665 63.994 62.300 0.049 0.000 1.040 27 V CB -0.533 31.324 31.823 0.058 0.000 0.671 27 V HN 0.484 nan 8.190 nan 0.000 0.455 28 I N 0.086 120.680 120.570 0.041 0.000 2.142 28 I HA -0.207 3.963 4.170 -0.000 0.000 0.240 28 I C 2.415 178.548 176.117 0.028 0.000 1.078 28 I CA 1.581 62.901 61.300 0.033 0.000 1.343 28 I CB -0.621 37.400 38.000 0.035 0.000 1.046 28 I HN 0.176 nan 8.210 nan 0.000 0.405 29 K N 1.012 121.430 120.400 0.030 0.000 2.286 29 K HA -0.271 4.049 4.320 -0.000 0.000 0.203 29 K C 1.699 178.311 176.600 0.020 0.000 1.045 29 K CA 1.439 57.741 56.287 0.025 0.000 0.935 29 K CB -0.417 32.099 32.500 0.027 0.000 0.737 29 K HN 0.504 nan 8.250 nan 0.000 0.460 30 N N 0.856 119.569 118.700 0.020 0.000 2.323 30 N HA -0.240 4.500 4.740 -0.000 0.000 0.199 30 N C 0.427 175.945 175.510 0.012 0.000 0.986 30 N CA 1.577 54.637 53.050 0.016 0.000 0.912 30 N CB -0.732 37.764 38.487 0.016 0.000 0.984 30 N HN 0.207 nan 8.380 nan 0.000 0.461 50 L N 0.836 122.158 121.223 0.166 0.000 2.127 50 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 50 L C 1.880 178.885 176.870 0.225 0.000 1.089 50 L CA 2.121 57.078 54.840 0.194 0.000 0.757 50 L CB -0.844 41.275 42.059 0.101 0.000 0.899 50 L HN 0.545 nan 8.230 nan 0.000 0.434 51 D N -0.761 119.724 120.400 0.143 0.000 2.182 51 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 51 D C 1.657 178.000 176.300 0.072 0.000 0.986 51 D CA 0.868 54.929 54.000 0.103 0.000 0.847 51 D CB -0.050 40.792 40.800 0.069 0.000 0.942 51 D HN 0.266 nan 8.370 nan 0.000 0.467 52 N N -1.030 117.676 118.700 0.010 0.000 2.609 52 N HA -0.055 4.685 4.740 -0.000 0.000 0.190 52 N C -0.669 174.563 175.510 -0.463 0.000 1.157 52 N CA 0.478 53.393 53.050 -0.226 0.000 0.918 52 N CB 0.038 38.317 38.487 -0.347 0.000 0.978 52 N HN 0.330 nan 8.380 nan 0.000 0.448 53 Y N -0.457 119.867 120.300 0.040 0.000 2.468 53 Y HA 0.525 5.075 4.550 -0.000 0.000 0.342 53 Y C 0.157 176.099 175.900 0.069 0.000 1.021 53 Y CA -0.980 57.142 58.100 0.036 0.000 1.079 53 Y CB 1.546 40.024 38.460 0.029 0.000 1.226 53 Y HN -0.276 nan 8.280 nan 0.000 0.460 54 L N 2.774 124.129 121.223 0.219 0.000 2.334 54 L HA 0.772 5.112 4.340 -0.000 0.000 0.273 54 L C -0.824 176.208 176.870 0.271 0.000 1.013 54 L CA -1.225 53.757 54.840 0.237 0.000 0.816 54 L CB 1.896 44.089 42.059 0.223 0.000 1.278 54 L HN 0.380 nan 8.230 nan 0.000 0.431 55 V N 1.487 121.559 119.914 0.263 0.000 2.680 55 V HA 0.796 4.916 4.120 -0.000 0.000 0.309 55 V C -0.127 176.044 176.094 0.129 0.000 1.052 55 V CA -0.418 61.993 62.300 0.185 0.000 0.908 55 V CB 1.926 33.814 31.823 0.108 0.000 1.001 55 V HN 0.886 nan 8.190 nan 0.000 0.431 56 A N 4.765 127.547 122.820 -0.063 0.000 2.316 56 A HA 0.583 4.903 4.320 -0.000 0.000 0.284 56 A C 0.091 177.572 177.584 -0.172 0.000 1.115 56 A CA -0.448 51.343 52.037 -0.410 0.000 0.812 56 A CB 0.277 18.922 19.000 -0.592 0.000 1.064 56 A HN 0.894 nan 8.150 nan 0.000 0.489 57 E N 1.155 121.276 120.200 -0.131 0.000 2.354 57 E HA 0.035 4.385 4.350 -0.000 0.000 0.269 57 E C -0.578 175.988 176.600 -0.056 0.000 1.036 57 E CA -0.393 55.982 56.400 -0.041 0.000 0.876 57 E CB 0.788 30.498 29.700 0.016 0.000 1.009 57 E HN 0.703 nan 8.360 nan 0.000 0.416 58 D N 3.724 124.090 120.400 -0.056 0.000 2.487 58 D HA -0.040 4.600 4.640 -0.000 0.000 0.243 58 D C -1.704 174.561 176.300 -0.058 0.000 1.154 58 D CA -1.333 52.612 54.000 -0.091 0.000 0.876 58 D CB 1.083 41.832 40.800 -0.086 0.000 1.161 58 D HN 0.127 nan 8.370 nan 0.000 0.478 59 P HA -0.088 nan 4.420 nan 0.000 0.217 59 P C 1.362 178.782 177.300 0.200 0.000 1.150 59 P CA 1.066 64.191 63.100 0.042 0.000 0.832 59 P CB -0.027 31.638 31.700 -0.058 0.000 0.787 60 F N -1.359 118.489 119.950 -0.171 0.000 2.456 60 F HA 0.010 4.536 4.527 -0.000 0.000 0.298 60 F C 1.924 177.671 175.800 -0.089 0.000 1.104 60 F CA 0.262 58.180 58.000 -0.138 0.000 1.435 60 F CB -0.218 38.682 39.000 -0.167 0.000 1.078 60 F HN -0.173 nan 8.300 nan 0.000 0.546 61 L N -0.785 120.496 121.223 0.098 0.000 2.513 61 L HA 0.210 4.550 4.340 -0.000 0.000 0.222 61 L C 1.635 178.499 176.870 -0.010 0.000 1.096 61 L CA -0.163 54.694 54.840 0.028 0.000 0.857 61 L CB -0.677 41.385 42.059 0.006 0.000 1.026 61 L HN -0.029 nan 8.230 nan 0.000 0.469 62 G N 0.231 109.025 108.800 -0.010 0.000 2.535 62 G HA2 0.332 4.292 3.960 -0.000 0.000 0.282 62 G HA3 0.332 4.292 3.960 -0.000 0.000 0.282 62 G C -2.437 172.379 174.900 -0.139 0.000 1.350 62 G CA -0.854 44.197 45.100 -0.082 0.000 1.039 62 G HN -0.086 nan 8.290 nan 0.000 0.509 63 P HA 0.373 nan 4.420 nan 0.000 0.269 63 P C 0.455 177.678 177.300 -0.129 0.000 1.217 63 P CA 1.373 64.276 63.100 -0.329 0.000 0.783 63 P CB 0.473 31.737 31.700 -0.726 0.000 0.898 64 G N 0.446 109.191 108.800 -0.092 0.000 2.692 64 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.686 64 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.686 64 G C -0.974 173.912 174.900 -0.024 0.000 1.243 64 G CA -0.911 44.171 45.100 -0.029 0.000 0.782 64 G HN 0.530 nan 8.290 nan 0.000 0.625 65 K N 0.966 121.354 120.400 -0.020 0.000 2.202 65 K HA 0.296 4.616 4.320 -0.000 0.000 0.264 65 K C 0.052 176.644 176.600 -0.014 0.000 1.010 65 K CA -0.641 55.630 56.287 -0.027 0.000 0.940 65 K CB 0.499 32.982 32.500 -0.028 0.000 0.983 65 K HN 0.475 nan 8.250 nan 0.000 0.475 66 N N 2.381 121.046 118.700 -0.058 0.000 2.430 66 N HA 0.104 4.844 4.740 -0.000 0.000 0.292 66 N C -1.016 174.452 175.510 -0.069 0.000 1.051 66 N CA -0.352 52.628 53.050 -0.117 0.000 0.917 66 N CB 1.690 40.038 38.487 -0.230 0.000 1.164 66 N HN 0.463 nan 8.380 nan 0.000 0.484 67 Q N 1.405 121.197 119.800 -0.013 0.000 2.414 67 Q HA 0.180 4.520 4.340 -0.000 0.000 0.256 67 Q C -1.320 174.735 176.000 0.092 0.000 0.974 67 Q CA -0.609 55.219 55.803 0.042 0.000 0.723 67 Q CB 1.082 29.878 28.738 0.098 0.000 1.281 67 Q HN 0.402 nan 8.270 nan 0.000 0.470 68 K N 5.284 125.689 120.400 0.008 0.000 2.262 68 K HA 0.342 4.661 4.320 -0.000 0.000 0.282 68 K C -1.094 175.545 176.600 0.065 0.000 1.066 68 K CA -0.338 55.961 56.287 0.021 0.000 0.901 68 K CB 0.488 32.960 32.500 -0.046 0.000 1.089 68 K HN 0.604 nan 8.250 nan 0.000 0.476 69 L N 5.116 126.423 121.223 0.140 0.000 2.283 69 L HA 0.242 4.581 4.340 -0.000 0.000 0.281 69 L C -0.291 176.642 176.870 0.104 0.000 1.033 69 L CA -0.799 54.122 54.840 0.135 0.000 0.848 69 L CB 1.343 43.546 42.059 0.241 0.000 1.226 69 L HN 0.648 nan 8.230 nan 0.000 0.429 70 T N 3.773 118.359 114.554 0.053 0.000 2.779 70 T HA 0.240 4.590 4.350 -0.000 0.000 0.296 70 T C 1.449 176.177 174.700 0.046 0.000 0.938 70 T CA -0.225 61.888 62.100 0.021 0.000 1.119 70 T CB 1.279 70.147 68.868 -0.001 0.000 0.891 70 T HN 0.420 nan 8.240 nan 0.000 0.526 71 L N 2.356 123.593 121.223 0.024 0.000 2.130 71 L HA 0.349 4.689 4.340 -0.000 0.000 0.200 71 L C 0.368 177.377 176.870 0.232 0.000 1.075 71 L CA 0.557 55.488 54.840 0.151 0.000 0.768 71 L CB -0.056 42.172 42.059 0.282 0.000 0.933 71 L HN 0.714 nan 8.230 nan 0.000 0.451 72 F N -3.109 116.871 119.950 0.051 0.000 2.817 72 F HA 0.614 5.140 4.527 -0.000 0.000 0.317 72 F C -1.355 174.448 175.800 0.006 0.000 1.168 72 F CA -1.562 56.450 58.000 0.021 0.000 0.911 72 F CB 0.906 39.908 39.000 0.004 0.000 1.337 72 F HN -0.389 nan 8.300 nan 0.000 0.464 73 K N 0.888 121.422 120.400 0.223 0.000 2.281 73 K HA 0.634 4.954 4.320 -0.000 0.000 0.242 73 K C -1.545 175.204 176.600 0.249 0.000 0.971 73 K CA -0.663 55.701 56.287 0.129 0.000 0.834 73 K CB 2.449 34.993 32.500 0.073 0.000 1.181 73 K HN 0.922 nan 8.250 nan 0.000 0.435 74 E N 1.780 122.078 120.200 0.163 0.000 2.354 74 E HA 0.294 4.644 4.350 -0.000 0.000 0.283 74 E C -1.474 175.172 176.600 0.076 0.000 0.938 74 E CA -0.518 55.965 56.400 0.138 0.000 0.777 74 E CB 1.481 31.304 29.700 0.206 0.000 1.222 74 E HN 0.469 nan 8.360 nan 0.000 0.423 75 I N 3.565 124.168 120.570 0.054 0.000 2.359 75 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 75 I C -0.088 176.052 176.117 0.038 0.000 0.987 75 I CA -0.738 60.590 61.300 0.046 0.000 1.225 75 I CB 1.142 39.165 38.000 0.039 0.000 1.366 75 I HN 0.256 nan 8.210 nan 0.000 0.466 76 R N 4.375 124.901 120.500 0.044 0.000 2.686 76 R HA 0.375 4.714 4.340 -0.000 0.000 0.283 76 R C -0.980 175.342 176.300 0.036 0.000 0.978 76 R CA -0.815 55.305 56.100 0.034 0.000 0.897 76 R CB 2.025 32.345 30.300 0.034 0.000 1.192 76 R HN 0.583 nan 8.270 nan 0.000 0.457 77 N N 2.300 121.012 118.700 0.020 0.000 2.469 77 N HA 0.207 4.946 4.740 -0.000 0.000 0.253 77 N C -0.829 174.678 175.510 -0.005 0.000 0.970 77 N CA -0.223 52.832 53.050 0.009 0.000 0.940 77 N CB 1.449 39.939 38.487 0.004 0.000 1.128 77 N HN 0.353 nan 8.380 nan 0.000 0.503 78 V N 1.591 121.492 119.914 -0.022 0.000 2.398 78 V HA 0.556 4.675 4.120 -0.000 0.000 0.286 78 V C 0.011 176.062 176.094 -0.071 0.000 1.026 78 V CA -0.951 61.326 62.300 -0.038 0.000 0.868 78 V CB 1.242 33.044 31.823 -0.034 0.000 0.982 78 V HN 0.351 nan 8.190 nan 0.000 0.443 79 K N 4.420 124.785 120.400 -0.058 0.000 2.154 79 K HA 0.489 4.809 4.320 -0.000 0.000 0.264 79 K C -2.590 173.959 176.600 -0.086 0.000 1.008 79 K CA -2.267 53.981 56.287 -0.066 0.000 0.937 79 K CB 0.605 33.076 32.500 -0.048 0.000 1.002 79 K HN 0.480 nan 8.250 nan 0.000 0.469 80 P HA -0.052 nan 4.420 nan 0.000 0.266 80 P C -0.095 177.156 177.300 -0.083 0.000 1.193 80 P CA 0.557 63.598 63.100 -0.097 0.000 0.770 80 P CB 0.280 31.932 31.700 -0.079 0.000 0.836 81 D N -1.016 119.330 120.400 -0.091 0.000 3.059 81 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 81 D C -0.244 176.005 176.300 -0.086 0.000 1.169 81 D CA 1.998 55.948 54.000 -0.083 0.000 0.902 81 D CB -1.310 39.453 40.800 -0.063 0.000 1.116 81 D HN 0.568 nan 8.370 nan 0.000 0.417 82 T N -3.166 111.336 114.554 -0.087 0.000 2.887 82 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 82 T C 0.033 174.695 174.700 -0.064 0.000 1.087 82 T CA -0.973 61.083 62.100 -0.074 0.000 1.009 82 T CB 1.946 70.782 68.868 -0.054 0.000 1.203 82 T HN 0.082 nan 8.240 nan 0.000 0.518 83 M N 0.992 120.573 119.600 -0.032 0.000 2.446 83 M HA 0.515 4.995 4.480 -0.000 0.000 0.294 83 M C -0.859 175.531 176.300 0.151 0.000 1.158 83 M CA -0.838 54.483 55.300 0.036 0.000 0.899 83 M CB 2.985 35.603 32.600 0.030 0.000 1.687 83 M HN 0.496 nan 8.290 nan 0.000 0.455 84 K N 1.466 121.963 120.400 0.162 0.000 2.156 84 K HA 0.587 4.907 4.320 -0.000 0.000 0.254 84 K C -1.119 175.554 176.600 0.121 0.000 0.950 84 K CA -1.027 55.361 56.287 0.167 0.000 0.849 84 K CB 2.300 34.840 32.500 0.066 0.000 1.100 84 K HN 0.532 nan 8.250 nan 0.000 0.434 85 L N 3.284 124.492 121.223 -0.026 0.000 2.462 85 L HA -0.028 4.312 4.340 -0.000 0.000 0.272 85 L C 0.617 177.344 176.870 -0.239 0.000 1.166 85 L CA 0.556 55.139 54.840 -0.429 0.000 0.880 85 L CB 0.928 42.755 42.059 -0.387 0.000 1.142 85 L HN 0.547 nan 8.230 nan 0.000 0.473 86 V N 5.064 124.828 119.914 -0.251 0.000 2.500 86 V HA 0.108 4.228 4.120 -0.000 0.000 0.243 86 V C 0.389 176.389 176.094 -0.156 0.000 1.039 86 V CA 1.022 63.251 62.300 -0.118 0.000 1.053 86 V CB 0.449 32.237 31.823 -0.057 0.000 0.695 86 V HN 0.613 nan 8.190 nan 0.000 0.463 87 V N -0.459 119.284 119.914 -0.286 0.000 2.733 87 V HA 0.801 4.921 4.120 -0.000 0.000 0.306 87 V C 0.256 176.065 176.094 -0.475 0.000 1.084 87 V CA 0.314 62.320 62.300 -0.490 0.000 0.905 87 V CB 1.735 33.109 31.823 -0.749 0.000 1.010 87 V HN 0.234 nan 8.190 nan 0.000 0.424 88 G N 5.540 114.100 108.800 -0.400 0.000 4.250 88 G HA2 0.236 4.196 3.960 -0.000 0.000 0.295 88 G HA3 0.236 4.196 3.960 -0.000 0.000 0.295 88 G C -0.270 174.634 174.900 0.006 0.000 1.081 88 G CA -0.372 44.623 45.100 -0.176 0.000 0.854 88 G HN 0.813 nan 8.290 nan 0.000 0.524 89 W N 1.086 122.379 121.300 -0.012 0.000 2.209 89 W HA 0.550 5.210 4.660 -0.000 0.000 0.344 89 W C 0.078 176.615 176.519 0.031 0.000 1.285 89 W CA -2.152 55.207 57.345 0.023 0.000 1.267 89 W CB 0.193 29.711 29.460 0.098 0.000 1.167 89 W HN -0.120 nan 8.180 nan 0.000 0.574 90 K N 1.740 122.311 120.400 0.285 0.000 2.219 90 K HA 0.324 4.644 4.320 -0.000 0.000 0.258 90 K C 1.618 178.298 176.600 0.134 0.000 1.008 90 K CA 0.280 56.670 56.287 0.172 0.000 0.928 90 K CB 0.433 33.003 32.500 0.117 0.000 0.983 90 K HN 0.685 nan 8.250 nan 0.000 0.484 91 G N 1.326 110.181 108.800 0.093 0.000 2.476 91 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 91 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 91 G C 1.405 176.408 174.900 0.172 0.000 1.164 91 G CA 1.065 46.214 45.100 0.081 0.000 0.768 91 G HN 0.653 nan 8.290 nan 0.000 0.560 92 K N 0.127 120.625 120.400 0.162 0.000 2.063 92 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 92 K C 2.411 179.139 176.600 0.213 0.000 1.048 92 K CA 1.716 58.137 56.287 0.224 0.000 0.928 92 K CB -0.119 32.464 32.500 0.138 0.000 0.713 92 K HN 0.319 nan 8.250 nan 0.000 0.442 93 E N 0.097 120.375 120.200 0.131 0.000 2.072 93 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 93 E C 1.681 178.302 176.600 0.036 0.000 0.985 93 E CA 1.255 57.716 56.400 0.102 0.000 0.801 93 E CB -0.339 29.465 29.700 0.173 0.000 0.750 93 E HN 0.395 nan 8.360 nan 0.000 0.452 94 F N -0.374 119.404 119.950 -0.287 0.000 2.095 94 F HA -0.258 4.268 4.527 -0.000 0.000 0.298 94 F C 1.709 177.231 175.800 -0.463 0.000 1.104 94 F CA 1.698 59.200 58.000 -0.830 0.000 1.232 94 F CB -0.357 37.778 39.000 -1.441 0.000 0.987 94 F HN 0.093 nan 8.300 nan 0.000 0.475 95 Y N 0.110 120.260 120.300 -0.250 0.000 2.224 95 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 95 Y C 2.786 178.652 175.900 -0.057 0.000 1.146 95 Y CA 1.511 59.587 58.100 -0.040 0.000 1.182 95 Y CB -0.595 38.104 38.460 0.398 0.000 0.983 95 Y HN 0.017 nan 8.280 nan 0.000 0.524 96 R N 0.803 121.187 120.500 -0.195 0.000 2.080 96 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 96 R C 2.146 178.257 176.300 -0.313 0.000 1.137 96 R CA 2.095 57.712 56.100 -0.806 0.000 0.943 96 R CB -0.270 29.642 30.300 -0.646 0.000 0.846 96 R HN 0.269 nan 8.270 nan 0.000 0.431 97 E N -0.166 119.943 120.200 -0.153 0.000 2.077 97 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 97 E C 1.712 178.303 176.600 -0.014 0.000 0.989 97 E CA 2.334 58.724 56.400 -0.017 0.000 0.800 97 E CB -0.289 29.494 29.700 0.139 0.000 0.746 97 E HN 0.333 nan 8.360 nan 0.000 0.452 98 T N -0.424 114.046 114.554 -0.140 0.000 2.674 98 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 98 T C 1.279 176.018 174.700 0.066 0.000 1.039 98 T CA 1.437 63.505 62.100 -0.054 0.000 1.150 98 T CB -0.756 67.959 68.868 -0.255 0.000 0.864 98 T HN 0.454 nan 8.240 nan 0.000 0.427 99 W N 1.752 122.958 121.300 -0.157 0.000 2.335 99 W HA -0.205 4.455 4.660 -0.000 0.000 0.311 99 W C 2.402 178.887 176.519 -0.056 0.000 1.213 99 W CA 1.820 59.054 57.345 -0.184 0.000 1.274 99 W CB -0.771 28.492 29.460 -0.328 0.000 1.148 99 W HN 0.139 nan 8.180 nan 0.000 0.498 100 T N 1.193 115.843 114.554 0.159 0.000 2.652 100 T HA -0.225 4.124 4.350 -0.000 0.000 0.267 100 T C 1.820 176.442 174.700 -0.129 0.000 1.039 100 T CA 1.707 63.819 62.100 0.020 0.000 1.153 100 T CB -0.336 68.584 68.868 0.086 0.000 0.863 100 T HN 0.022 nan 8.240 nan 0.000 0.428 101 R N 0.402 120.880 120.500 -0.038 0.000 2.081 101 R HA 0.058 4.397 4.340 -0.000 0.000 0.235 101 R C 2.151 178.396 176.300 -0.092 0.000 1.131 101 R CA 0.990 57.075 56.100 -0.024 0.000 0.960 101 R CB -1.264 29.080 30.300 0.074 0.000 0.856 101 R HN 0.473 nan 8.270 nan 0.000 0.436 102 F N 1.093 120.884 119.950 -0.265 0.000 2.075 102 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 102 F C 2.223 177.762 175.800 -0.435 0.000 1.113 102 F CA 1.416 59.155 58.000 -0.433 0.000 1.218 102 F CB -0.050 38.588 39.000 -0.603 0.000 0.984 102 F HN -0.155 nan 8.300 nan 0.000 0.472 103 M N 0.282 119.561 119.600 -0.534 0.000 2.132 103 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 103 M C 2.202 178.292 176.300 -0.350 0.000 1.065 103 M CA 1.504 56.484 55.300 -0.534 0.000 1.122 103 M CB -1.531 30.490 32.600 -0.964 0.000 1.365 103 M HN 0.346 nan 8.290 nan 0.000 0.411 104 E N 0.366 120.367 120.200 -0.332 0.000 2.085 104 E HA -0.266 4.083 4.350 -0.000 0.000 0.194 104 E C 1.572 178.058 176.600 -0.189 0.000 0.994 104 E CA 1.815 58.091 56.400 -0.206 0.000 0.801 104 E CB 0.024 29.636 29.700 -0.146 0.000 0.743 104 E HN 0.420 nan 8.360 nan 0.000 0.453 105 D N -0.525 119.722 120.400 -0.254 0.000 2.103 105 D HA -0.074 4.566 4.640 -0.000 0.000 0.199 105 D C 1.976 178.094 176.300 -0.305 0.000 0.978 105 D CA 1.598 55.446 54.000 -0.253 0.000 0.829 105 D CB -0.047 40.593 40.800 -0.265 0.000 0.981 105 D HN 0.044 nan 8.370 nan 0.000 0.464 106 S N -0.732 114.678 115.700 -0.484 0.000 2.362 106 S HA 0.008 4.477 4.470 -0.000 0.000 0.221 106 S C 0.636 175.053 174.600 -0.305 0.000 1.032 106 S CA -0.134 57.760 58.200 -0.510 0.000 0.973 106 S CB -0.452 62.195 63.200 -0.921 0.000 0.849 106 S HN 0.229 nan 8.310 nan 0.000 0.465 107 F N 3.667 123.425 119.950 -0.321 0.000 2.604 107 F HA 0.089 4.615 4.527 -0.000 0.000 0.393 107 F C -1.935 173.775 175.800 -0.150 0.000 1.043 107 F CA -1.475 56.403 58.000 -0.203 0.000 1.227 107 F CB -0.137 38.758 39.000 -0.176 0.000 1.016 107 F HN 0.100 nan 8.300 nan 0.000 0.556 108 P HA 0.279 nan 4.420 nan 0.000 0.284 108 P C -0.588 176.468 177.300 -0.406 0.000 1.253 108 P CA -0.299 62.642 63.100 -0.266 0.000 0.800 108 P CB 0.777 32.422 31.700 -0.092 0.000 0.961 109 I N 2.947 123.130 120.570 -0.646 0.000 2.278 109 I HA 0.008 4.178 4.170 -0.000 0.000 0.296 109 I C 1.669 177.638 176.117 -0.246 0.000 1.121 109 I CA -0.384 60.675 61.300 -0.401 0.000 1.267 109 I CB 0.788 38.552 38.000 -0.394 0.000 1.447 109 I HN 0.212 nan 8.210 nan 0.000 0.509 110 V N 2.569 122.387 119.914 -0.160 0.000 2.951 110 V HA 0.144 4.264 4.120 -0.000 0.000 0.255 110 V C 0.768 176.831 176.094 -0.052 0.000 1.088 110 V CA 0.908 63.150 62.300 -0.097 0.000 1.109 110 V CB -0.558 31.216 31.823 -0.083 0.000 0.724 110 V HN 0.663 nan 8.190 nan 0.000 0.471 111 N N 0.493 119.172 118.700 -0.036 0.000 2.312 111 N HA 0.371 5.110 4.740 -0.000 0.000 0.296 111 N C -1.369 174.171 175.510 0.050 0.000 1.193 111 N CA -0.589 52.468 53.050 0.013 0.000 0.773 111 N CB 1.317 39.817 38.487 0.022 0.000 1.435 111 N HN 0.209 nan 8.380 nan 0.000 0.484 112 D N 1.364 121.816 120.400 0.088 0.000 2.458 112 D HA 0.052 4.691 4.640 -0.000 0.000 0.243 112 D C 0.392 176.829 176.300 0.228 0.000 1.146 112 D CA 0.738 54.808 54.000 0.117 0.000 0.877 112 D CB 0.577 41.420 40.800 0.072 0.000 1.176 112 D HN 0.427 nan 8.370 nan 0.000 0.461 113 Q N -0.104 119.822 119.800 0.210 0.000 2.511 113 Q HA 0.543 4.882 4.340 -0.000 0.000 0.289 113 Q C -1.248 174.895 176.000 0.239 0.000 1.021 113 Q CA -1.106 54.856 55.803 0.264 0.000 0.785 113 Q CB 2.371 31.198 28.738 0.148 0.000 1.472 113 Q HN 0.344 nan 8.270 nan 0.000 0.411 114 E N 1.233 121.591 120.200 0.263 0.000 2.224 114 E HA 0.398 4.748 4.350 -0.000 0.000 0.265 114 E C -1.403 175.299 176.600 0.170 0.000 0.878 114 E CA -0.918 55.608 56.400 0.210 0.000 0.759 114 E CB 2.198 32.056 29.700 0.263 0.000 1.164 114 E HN 0.490 nan 8.360 nan 0.000 0.414 115 V N 6.981 126.975 119.914 0.134 0.000 2.387 115 V HA 0.029 4.149 4.120 -0.000 0.000 0.260 115 V C 1.201 177.367 176.094 0.119 0.000 1.054 115 V CA 0.257 62.633 62.300 0.127 0.000 0.967 115 V CB 0.504 32.370 31.823 0.071 0.000 1.036 115 V HN 0.930 nan 8.190 nan 0.000 0.481 116 M N 2.106 121.793 119.600 0.144 0.000 2.156 116 M HA 0.070 4.549 4.480 -0.000 0.000 0.264 116 M C 0.665 177.025 176.300 0.101 0.000 1.067 116 M CA 1.581 56.968 55.300 0.145 0.000 1.131 116 M CB 0.129 32.846 32.600 0.195 0.000 1.368 116 M HN 0.654 nan 8.290 nan 0.000 0.416 117 D N -1.654 118.793 120.400 0.077 0.000 2.710 117 D HA 0.399 5.039 4.640 -0.000 0.000 0.276 117 D C -1.846 174.373 176.300 -0.135 0.000 1.267 117 D CA -0.310 53.653 54.000 -0.061 0.000 0.772 117 D CB 2.241 42.971 40.800 -0.118 0.000 1.299 117 D HN -0.195 nan 8.370 nan 0.000 0.421 118 V N 1.707 121.410 119.914 -0.351 0.000 2.638 118 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 118 V C -0.695 175.148 176.094 -0.417 0.000 1.052 118 V CA -0.702 61.312 62.300 -0.475 0.000 0.885 118 V CB 1.550 32.913 31.823 -0.766 0.000 0.999 118 V HN 0.381 nan 8.190 nan 0.000 0.424 119 F N 4.084 123.958 119.950 -0.128 0.000 2.458 119 F HA 0.516 5.043 4.527 -0.000 0.000 0.336 119 F C 0.001 175.799 175.800 -0.004 0.000 1.114 119 F CA -0.777 57.220 58.000 -0.005 0.000 0.987 119 F CB 1.725 40.816 39.000 0.151 0.000 1.130 119 F HN 0.253 nan 8.300 nan 0.000 0.458 120 L N 5.539 126.863 121.223 0.168 0.000 2.278 120 L HA 0.464 4.804 4.340 -0.000 0.000 0.287 120 L C -0.865 176.095 176.870 0.150 0.000 1.072 120 L CA -0.225 54.720 54.840 0.175 0.000 0.819 120 L CB 0.696 42.869 42.059 0.189 0.000 1.176 120 L HN 0.330 nan 8.230 nan 0.000 0.435 121 V N 6.293 126.291 119.914 0.140 0.000 2.398 121 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 121 V C -0.005 176.122 176.094 0.055 0.000 1.026 121 V CA -0.710 61.654 62.300 0.106 0.000 0.868 121 V CB 1.996 33.902 31.823 0.138 0.000 0.982 121 V HN 0.518 nan 8.190 nan 0.000 0.443 122 V N 4.949 124.902 119.914 0.066 0.000 2.357 122 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 122 V C 0.067 176.150 176.094 -0.018 0.000 1.018 122 V CA -0.662 61.649 62.300 0.019 0.000 0.841 122 V CB 1.522 33.383 31.823 0.065 0.000 0.991 122 V HN 0.893 nan 8.190 nan 0.000 0.437 123 N N 6.832 125.490 118.700 -0.071 0.000 2.421 123 N HA 0.592 5.332 4.740 -0.000 0.000 0.285 123 N C -0.826 174.579 175.510 -0.175 0.000 1.027 123 N CA -0.408 52.582 53.050 -0.101 0.000 0.918 123 N CB 1.633 40.080 38.487 -0.066 0.000 1.152 123 N HN 0.798 nan 8.380 nan 0.000 0.485 124 M N 2.076 121.492 119.600 -0.306 0.000 2.530 124 M HA 0.596 5.076 4.480 -0.000 0.000 0.307 124 M C -0.943 175.124 176.300 -0.388 0.000 1.161 124 M CA -0.924 54.092 55.300 -0.473 0.000 0.903 124 M CB 2.789 34.786 32.600 -1.005 0.000 1.711 124 M HN 0.438 nan 8.290 nan 0.000 0.451 125 R N 0.800 121.235 120.500 -0.108 0.000 2.707 125 R HA 0.772 5.112 4.340 -0.000 0.000 0.272 125 R C -3.522 172.943 176.300 0.276 0.000 1.011 125 R CA -1.545 54.628 56.100 0.121 0.000 0.893 125 R CB 1.639 31.972 30.300 0.055 0.000 1.233 125 R HN 0.375 nan 8.270 nan 0.000 0.464 126 P HA 0.108 nan 4.420 nan 0.000 0.274 126 P C 0.613 178.005 177.300 0.153 0.000 1.231 126 P CA -0.221 63.038 63.100 0.265 0.000 0.790 126 P CB 0.928 32.730 31.700 0.170 0.000 0.951 127 T N -1.317 113.317 114.554 0.134 0.000 3.081 127 T HA 0.131 4.480 4.350 -0.000 0.000 0.255 127 T C 0.671 175.412 174.700 0.069 0.000 1.113 127 T CA 0.240 62.392 62.100 0.086 0.000 1.082 127 T CB -0.074 68.839 68.868 0.075 0.000 0.939 127 T HN 0.190 nan 8.240 nan 0.000 0.506 128 R N 2.070 122.617 120.500 0.078 0.000 2.711 128 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 128 R C -2.784 173.545 176.300 0.049 0.000 0.968 128 R CA -2.586 53.548 56.100 0.058 0.000 0.924 128 R CB 0.927 31.262 30.300 0.059 0.000 1.162 128 R HN 0.221 nan 8.270 nan 0.000 0.465 129 P HA 0.262 nan 4.420 nan 0.000 0.282 129 P C -0.780 176.528 177.300 0.013 0.000 1.287 129 P CA -0.466 62.645 63.100 0.018 0.000 0.792 129 P CB 0.470 32.178 31.700 0.014 0.000 1.163 130 N N -2.805 115.895 118.700 -0.001 0.000 2.741 130 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 130 N C -0.557 174.953 175.510 -0.000 0.000 1.115 130 N CA 0.741 53.789 53.050 -0.003 0.000 0.724 130 N CB -0.986 37.504 38.487 0.005 0.000 1.090 130 N HN 0.353 nan 8.380 nan 0.000 0.558 131 R N -0.054 120.435 120.500 -0.017 0.000 2.460 131 R HA 0.620 4.960 4.340 -0.000 0.000 0.303 131 R C -0.624 175.594 176.300 -0.137 0.000 0.968 131 R CA -0.497 55.597 56.100 -0.010 0.000 0.889 131 R CB 1.197 31.543 30.300 0.076 0.000 1.123 131 R HN 0.156 nan 8.270 nan 0.000 0.455 132 C N 4.397 123.650 119.300 -0.077 0.000 2.407 132 C HA 0.620 5.079 4.460 -0.000 0.000 0.328 132 C C -1.171 173.798 174.990 -0.034 0.000 1.137 132 C CA -0.713 58.225 59.018 -0.133 0.000 1.390 132 C CB -0.700 27.006 27.740 -0.056 0.000 1.989 132 C HN 0.862 nan 8.230 nan 0.000 0.432 133 Y N 0.460 120.699 120.300 -0.102 0.000 2.689 133 Y HA 0.688 5.238 4.550 -0.000 0.000 0.333 133 Y C -1.080 174.720 175.900 -0.166 0.000 1.208 133 Y CA -1.431 56.590 58.100 -0.131 0.000 1.055 133 Y CB 0.711 39.052 38.460 -0.197 0.000 1.304 133 Y HN 0.297 nan 8.280 nan 0.000 0.455 134 K N 0.982 121.473 120.400 0.150 0.000 2.156 134 K HA 0.530 4.850 4.320 -0.000 0.000 0.250 134 K C -1.603 175.026 176.600 0.049 0.000 0.955 134 K CA -0.775 55.585 56.287 0.120 0.000 0.855 134 K CB 1.499 34.174 32.500 0.291 0.000 1.101 134 K HN 0.536 nan 8.250 nan 0.000 0.434 135 F N 1.857 121.901 119.950 0.158 0.000 2.375 135 F HA 0.368 4.895 4.527 -0.000 0.000 0.333 135 F C 0.311 176.053 175.800 -0.097 0.000 1.104 135 F CA -0.489 57.550 58.000 0.065 0.000 1.149 135 F CB 0.672 39.718 39.000 0.078 0.000 1.190 135 F HN 0.081 nan 8.300 nan 0.000 0.533 136 L N 2.225 123.445 121.223 -0.005 0.000 2.370 136 L HA 0.906 5.246 4.340 -0.000 0.000 0.266 136 L C -0.631 176.111 176.870 -0.213 0.000 1.002 136 L CA -0.937 53.754 54.840 -0.249 0.000 0.818 136 L CB 2.021 43.816 42.059 -0.440 0.000 1.325 136 L HN 0.725 nan 8.230 nan 0.000 0.418 137 A N 1.917 124.535 122.820 -0.336 0.000 2.587 137 A HA 0.875 5.195 4.320 -0.000 0.000 0.293 137 A C -1.618 175.754 177.584 -0.353 0.000 1.087 137 A CA -0.463 51.295 52.037 -0.465 0.000 0.692 137 A CB 2.325 20.669 19.000 -1.093 0.000 1.291 137 A HN 0.518 nan 8.150 nan 0.000 0.407 138 Q N 0.591 120.296 119.800 -0.159 0.000 2.353 138 Q HA 0.499 4.839 4.340 -0.000 0.000 0.275 138 Q C -1.369 174.787 176.000 0.260 0.000 1.029 138 Q CA -0.515 55.319 55.803 0.051 0.000 0.848 138 Q CB 1.463 30.192 28.738 -0.014 0.000 1.390 138 Q HN 1.080 nan 8.270 nan 0.000 0.401 139 H N 0.167 119.383 119.070 0.244 0.000 2.908 139 H HA 1.007 5.562 4.556 -0.000 0.000 0.350 139 H C -1.538 173.898 175.328 0.180 0.000 1.217 139 H CA -0.992 55.212 56.048 0.259 0.000 1.168 139 H CB 1.494 31.441 29.762 0.309 0.000 1.891 139 H HN 0.623 nan 8.280 nan 0.000 0.566 140 A N 1.352 124.264 122.820 0.153 0.000 2.459 140 A HA 0.419 4.739 4.320 -0.000 0.000 0.296 140 A C -0.060 177.596 177.584 0.120 0.000 1.039 140 A CA -0.738 51.317 52.037 0.030 0.000 0.698 140 A CB 1.076 20.102 19.000 0.043 0.000 1.261 140 A HN 0.649 nan 8.150 nan 0.000 0.405 141 L N 0.569 121.805 121.223 0.022 0.000 2.221 141 L HA 0.307 4.646 4.340 -0.000 0.000 0.202 141 L C 1.007 177.857 176.870 -0.034 0.000 1.074 141 L CA 0.822 55.622 54.840 -0.068 0.000 0.795 141 L CB 0.106 41.923 42.059 -0.404 0.000 0.960 141 L HN 0.688 nan 8.230 nan 0.000 0.458 142 R N -0.701 119.751 120.500 -0.079 0.000 2.531 142 R HA 0.373 4.712 4.340 -0.000 0.000 0.293 142 R C -1.188 175.091 176.300 -0.034 0.000 1.124 142 R CA -0.384 55.744 56.100 0.048 0.000 0.945 142 R CB 1.793 32.233 30.300 0.233 0.000 1.195 142 R HN 0.192 nan 8.270 nan 0.000 0.433 143 C N 1.511 120.756 119.300 -0.092 0.000 0.168 143 C HA -0.193 4.267 4.460 -0.000 0.000 0.017 143 C C -0.688 174.326 174.990 0.039 0.000 0.171 143 C CA 0.300 59.277 59.018 -0.068 0.000 0.499 143 C CB -0.309 27.444 27.740 0.021 0.000 3.212 143 C HN 1.051 nan 8.230 nan 0.000 1.118 144 D N -1.068 119.389 120.400 0.095 0.000 2.926 144 D HA 0.270 4.910 4.640 -0.000 0.000 0.272 144 D C -2.402 173.986 176.300 0.147 0.000 1.172 144 D CA -0.364 53.708 54.000 0.120 0.000 0.731 144 D CB 0.407 41.263 40.800 0.094 0.000 1.282 144 D HN 0.340 nan 8.370 nan 0.000 0.430 145 P HA -0.074 nan 4.420 nan 0.000 0.220 145 P C 0.275 177.641 177.300 0.109 0.000 1.148 145 P CA 1.075 64.239 63.100 0.106 0.000 0.803 145 P CB 0.069 31.808 31.700 0.066 0.000 0.782 146 D N -0.787 119.678 120.400 0.109 0.000 2.845 146 D HA 0.094 4.734 4.640 -0.000 0.000 0.235 146 D C -1.029 175.379 176.300 0.179 0.000 1.158 146 D CA -0.578 53.484 54.000 0.104 0.000 0.990 146 D CB -1.089 39.756 40.800 0.074 0.000 1.094 146 D HN 0.028 nan 8.370 nan 0.000 0.486 147 Y N 0.627 120.939 120.300 0.021 0.000 2.424 147 Y HA 0.350 4.900 4.550 -0.000 0.000 0.323 147 Y C -2.059 173.842 175.900 0.003 0.000 1.174 147 Y CA -1.074 57.031 58.100 0.009 0.000 1.060 147 Y CB 0.931 39.400 38.460 0.015 0.000 1.314 147 Y HN -0.141 nan 8.280 nan 0.000 0.439 148 V N 8.100 127.598 119.914 -0.694 0.000 2.328 148 V HA 0.494 4.614 4.120 -0.000 0.000 0.278 148 V C -2.187 173.301 176.094 -1.010 0.000 1.021 148 V CA -1.605 60.318 62.300 -0.628 0.000 0.838 148 V CB 0.987 32.632 31.823 -0.297 0.000 0.999 148 V HN 0.652 nan 8.190 nan 0.000 0.447 149 P HA 0.299 nan 4.420 nan 0.000 0.277 149 P C -0.339 176.825 177.300 -0.226 0.000 1.240 149 P CA -0.439 62.379 63.100 -0.470 0.000 0.798 149 P CB 0.408 32.085 31.700 -0.038 0.000 0.979 150 H N 0.898 120.022 119.070 0.091 0.000 2.897 150 H HA -0.006 4.550 4.556 -0.000 0.000 0.347 150 H C 0.593 176.023 175.328 0.170 0.000 1.068 150 H CA 0.571 56.679 56.048 0.100 0.000 1.426 150 H CB 0.381 30.201 29.762 0.097 0.000 1.410 150 H HN 0.473 nan 8.280 nan 0.000 0.597 151 D N 1.578 122.105 120.400 0.210 0.000 2.234 151 D HA -0.001 4.638 4.640 -0.000 0.000 0.205 151 D C -0.010 176.418 176.300 0.213 0.000 0.962 151 D CA 0.732 54.819 54.000 0.145 0.000 0.855 151 D CB 0.564 41.397 40.800 0.054 0.000 0.951 151 D HN 0.176 nan 8.370 nan 0.000 0.500 152 V N 1.713 121.743 119.914 0.194 0.000 2.577 152 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 152 V C 0.036 176.155 176.094 0.041 0.000 1.042 152 V CA -0.981 61.393 62.300 0.123 0.000 0.872 152 V CB 1.980 33.830 31.823 0.045 0.000 0.998 152 V HN 0.015 nan 8.190 nan 0.000 0.423 153 I N 1.194 121.741 120.570 -0.038 0.000 3.108 153 I HA 0.800 4.970 4.170 -0.000 0.000 0.312 153 I C -0.433 175.595 176.117 -0.149 0.000 1.095 153 I CA -1.178 60.016 61.300 -0.177 0.000 1.000 153 I CB 2.133 39.900 38.000 -0.389 0.000 1.229 153 I HN 0.340 nan 8.210 nan 0.000 0.454 154 R N 2.321 122.727 120.500 -0.155 0.000 2.500 154 R HA 0.553 4.893 4.340 -0.000 0.000 0.275 154 R C -0.614 175.607 176.300 -0.132 0.000 1.051 154 R CA -0.842 55.185 56.100 -0.122 0.000 1.088 154 R CB 1.103 31.341 30.300 -0.104 0.000 1.063 154 R HN 0.649 nan 8.270 nan 0.000 0.511 155 I N 2.064 122.565 120.570 -0.115 0.000 2.452 155 I HA 0.055 4.224 4.170 -0.000 0.000 0.287 155 I C -0.136 175.924 176.117 -0.095 0.000 1.079 155 I CA -0.052 61.175 61.300 -0.122 0.000 1.387 155 I CB 0.613 38.532 38.000 -0.134 0.000 1.404 155 I HN 0.003 nan 8.210 nan 0.000 0.522 156 V N 6.272 126.130 119.914 -0.093 0.000 2.462 156 V HA 0.204 4.324 4.120 -0.000 0.000 0.288 156 V C -0.170 175.901 176.094 -0.038 0.000 1.020 156 V CA -0.727 61.539 62.300 -0.058 0.000 0.857 156 V CB 1.218 33.005 31.823 -0.060 0.000 1.013 156 V HN 0.759 nan 8.190 nan 0.000 0.431 157 E N 2.753 122.954 120.200 0.001 0.000 2.197 157 E HA -0.163 4.187 4.350 -0.000 0.000 0.184 157 E C -1.949 174.669 176.600 0.029 0.000 1.439 157 E CA 0.372 56.800 56.400 0.047 0.000 0.688 157 E CB -0.871 28.855 29.700 0.044 0.000 1.090 157 E HN 0.680 nan 8.360 nan 0.000 0.341 158 P HA 0.157 nan 4.420 nan 0.000 0.279 158 P C -0.095 177.194 177.300 -0.018 0.000 1.282 158 P CA -0.490 62.550 63.100 -0.099 0.000 0.788 158 P CB 0.921 32.456 31.700 -0.275 0.000 1.139 159 S N -0.414 115.274 115.700 -0.020 0.000 2.513 159 S HA 0.303 4.773 4.470 -0.000 0.000 0.276 159 S C -1.040 173.573 174.600 0.022 0.000 1.254 159 S CA -0.680 57.596 58.200 0.127 0.000 1.053 159 S CB -0.356 62.993 63.200 0.248 0.000 0.958 159 S HN 0.259 nan 8.310 nan 0.000 0.491 160 W N 4.451 125.799 121.300 0.081 0.000 2.335 160 W HA 0.413 5.073 4.660 -0.001 0.000 0.306 160 W C -0.295 176.292 176.519 0.114 0.000 1.216 160 W CA -0.666 56.728 57.345 0.080 0.000 1.237 160 W CB 0.513 30.012 29.460 0.065 0.000 1.243 160 W HN 0.306 nan 8.180 nan 0.000 0.493 161 V N 4.741 124.814 119.914 0.265 0.000 2.614 161 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 161 V C 1.068 177.316 176.094 0.258 0.000 1.049 161 V CA -0.559 61.893 62.300 0.253 0.000 1.038 161 V CB 0.211 32.165 31.823 0.219 0.000 0.980 161 V HN 0.705 nan 8.190 nan 0.000 0.481 162 G N 2.642 111.560 108.800 0.197 0.000 2.683 162 G HA2 0.236 4.195 3.960 -0.000 0.000 0.260 162 G HA3 0.236 4.195 3.960 -0.000 0.000 0.260 162 G C 1.157 176.140 174.900 0.139 0.000 1.238 162 G CA 0.240 45.429 45.100 0.148 0.000 0.934 162 G HN 0.982 nan 8.290 nan 0.000 0.534 163 S N -0.344 115.417 115.700 0.102 0.000 2.507 163 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 163 S C 1.769 176.412 174.600 0.073 0.000 0.988 163 S CA 1.248 59.501 58.200 0.089 0.000 0.944 163 S CB -0.345 62.890 63.200 0.058 0.000 0.762 163 S HN 0.730 nan 8.310 nan 0.000 0.526 164 N N 1.886 120.621 118.700 0.058 0.000 2.515 164 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 164 N C -0.227 175.303 175.510 0.033 0.000 1.109 164 N CA 0.617 53.689 53.050 0.036 0.000 0.903 164 N CB -1.153 37.345 38.487 0.018 0.000 0.969 164 N HN 0.290 nan 8.380 nan 0.000 0.450 165 N N 0.462 119.199 118.700 0.063 0.000 2.727 165 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 165 N C -1.286 174.183 175.510 -0.069 0.000 1.048 165 N CA 0.873 53.930 53.050 0.011 0.000 0.714 165 N CB -1.413 37.066 38.487 -0.014 0.000 0.959 165 N HN 0.667 nan 8.380 nan 0.000 0.544 166 E N -0.280 119.924 120.200 0.006 0.000 2.256 166 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 166 E C -1.182 175.480 176.600 0.104 0.000 0.877 166 E CA -0.615 55.796 56.400 0.020 0.000 0.757 166 E CB 1.921 31.626 29.700 0.008 0.000 1.183 166 E HN 0.244 nan 8.360 nan 0.000 0.418 167 Y N 2.790 123.068 120.300 -0.036 0.000 2.342 167 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 167 Y C -0.648 175.250 175.900 -0.003 0.000 0.965 167 Y CA -0.761 57.334 58.100 -0.009 0.000 1.159 167 Y CB 0.812 39.277 38.460 0.009 0.000 1.157 167 Y HN 0.357 nan 8.280 nan 0.000 0.486 168 R N 7.490 127.794 120.500 -0.327 0.000 2.360 168 R HA 0.490 4.829 4.340 -0.000 0.000 0.318 168 R C -1.463 174.687 176.300 -0.249 0.000 0.950 168 R CA -0.587 55.386 56.100 -0.213 0.000 0.837 168 R CB 1.494 31.622 30.300 -0.287 0.000 1.165 168 R HN 0.651 nan 8.270 nan 0.000 0.458 169 I N 1.566 122.051 120.570 -0.142 0.000 2.355 169 I HA 0.167 4.337 4.170 -0.000 0.000 0.288 169 I C 0.427 176.493 176.117 -0.085 0.000 0.999 169 I CA -0.575 60.582 61.300 -0.239 0.000 1.163 169 I CB 1.933 39.701 38.000 -0.387 0.000 1.316 169 I HN 0.477 nan 8.210 nan 0.000 0.454 170 S N 6.189 121.769 115.700 -0.199 0.000 2.531 170 S HA 0.330 4.800 4.470 -0.000 0.000 0.279 170 S C 0.787 175.246 174.600 -0.236 0.000 1.305 170 S CA -0.324 57.540 58.200 -0.560 0.000 1.058 170 S CB 0.506 63.424 63.200 -0.470 0.000 0.899 170 S HN 0.611 nan 8.310 nan 0.000 0.493 171 L N 3.837 124.951 121.223 -0.183 0.000 2.590 171 L HA 0.360 4.700 4.340 -0.000 0.000 0.227 171 L C 1.404 178.422 176.870 0.247 0.000 1.099 171 L CA -0.199 54.711 54.840 0.117 0.000 0.872 171 L CB -0.605 41.582 42.059 0.213 0.000 1.088 171 L HN 0.732 nan 8.230 nan 0.000 0.479 172 A N 1.980 124.845 122.820 0.074 0.000 2.520 172 A HA 0.227 4.547 4.320 -0.000 0.000 0.235 172 A C 0.658 178.348 177.584 0.178 0.000 1.065 172 A CA 0.377 52.483 52.037 0.114 0.000 0.764 172 A CB 0.155 19.163 19.000 0.013 0.000 1.002 172 A HN 0.422 nan 8.150 nan 0.000 0.502 188 T N -0.804 113.971 114.554 0.368 0.000 2.767 188 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 188 T C 0.532 175.528 174.700 0.493 0.000 0.973 188 T CA -0.495 61.845 62.100 0.400 0.000 0.996 188 T CB 1.400 70.611 68.868 0.571 0.000 0.927 188 T HN 0.177 nan 8.240 nan 0.000 0.456 189 N N 1.674 120.545 118.700 0.286 0.000 2.354 189 N HA 0.052 4.792 4.740 -0.000 0.000 0.179 189 N C 0.677 176.371 175.510 0.307 0.000 1.021 189 N CA 0.626 53.818 53.050 0.236 0.000 0.887 189 N CB 0.144 38.682 38.487 0.085 0.000 0.974 189 N HN 0.886 nan 8.380 nan 0.000 0.437 190 S N -1.668 114.169 115.700 0.227 0.000 2.618 190 S HA 0.320 4.790 4.470 -0.000 0.000 0.277 190 S C 0.421 174.606 174.600 -0.692 0.000 1.138 190 S CA -0.801 57.343 58.200 -0.093 0.000 0.844 190 S CB 0.838 63.995 63.200 -0.071 0.000 1.127 190 S HN -0.022 nan 8.310 nan 0.000 0.474 191 F N 1.348 120.468 119.950 -1.384 0.000 2.186 191 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 191 F C 2.303 177.837 175.800 -0.443 0.000 1.090 191 F CA 2.013 59.250 58.000 -1.271 0.000 1.307 191 F CB -0.318 38.163 39.000 -0.865 0.000 1.019 191 F HN 0.951 nan 8.300 nan 0.000 0.489 192 E N -0.150 119.830 120.200 -0.368 0.000 2.085 192 E HA -0.281 4.069 4.350 -0.000 0.000 0.194 192 E C 2.134 178.596 176.600 -0.230 0.000 0.994 192 E CA 1.631 57.859 56.400 -0.287 0.000 0.801 192 E CB -0.180 29.437 29.700 -0.139 0.000 0.743 192 E HN 0.599 nan 8.360 nan 0.000 0.453 193 Q N -0.592 119.114 119.800 -0.156 0.000 2.119 193 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 193 Q C 2.026 178.008 176.000 -0.030 0.000 0.972 193 Q CA 1.325 57.093 55.803 -0.058 0.000 0.847 193 Q CB -0.209 28.536 28.738 0.011 0.000 0.903 193 Q HN 0.321 nan 8.270 nan 0.000 0.433 194 F N 1.231 121.046 119.950 -0.225 0.000 2.126 194 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 194 F C 1.765 177.496 175.800 -0.114 0.000 1.096 194 F CA 1.104 59.026 58.000 -0.131 0.000 1.255 194 F CB 0.015 38.863 39.000 -0.253 0.000 0.997 194 F HN -0.005 nan 8.300 nan 0.000 0.479 195 I N 0.393 120.812 120.570 -0.252 0.000 2.286 195 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 195 I C 1.926 178.028 176.117 -0.024 0.000 1.104 195 I CA 1.197 62.402 61.300 -0.158 0.000 1.397 195 I CB -1.512 36.239 38.000 -0.415 0.000 1.072 195 I HN 0.124 nan 8.210 nan 0.000 0.417 196 D N 1.027 121.366 120.400 -0.102 0.000 2.178 196 D HA -0.142 4.497 4.640 -0.000 0.000 0.201 196 D C 2.057 178.305 176.300 -0.088 0.000 0.980 196 D CA 0.986 54.947 54.000 -0.066 0.000 0.842 196 D CB -0.165 40.598 40.800 -0.062 0.000 0.948 196 D HN 0.322 nan 8.370 nan 0.000 0.472 197 R N 0.048 120.469 120.500 -0.133 0.000 2.335 197 R HA 0.129 4.468 4.340 -0.000 0.000 0.223 197 R C 0.429 176.520 176.300 -0.348 0.000 0.940 197 R CA -0.091 55.907 56.100 -0.170 0.000 1.086 197 R CB 0.462 30.709 30.300 -0.088 0.000 1.073 197 R HN -0.148 nan 8.270 nan 0.000 0.504 198 V N 1.620 121.264 119.914 -0.449 0.000 4.614 198 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 198 V C 1.221 176.540 176.094 -1.291 0.000 0.564 198 V CA 1.162 62.829 62.300 -1.055 0.000 0.790 198 V CB -1.879 29.435 31.823 -0.847 0.000 0.747 198 V HN 0.469 nan 8.190 nan 0.000 1.119 199 I N -0.260 119.706 120.570 -1.007 0.000 2.614 199 I HA -0.180 3.990 4.170 -0.000 0.000 0.258 199 I C 2.255 177.964 176.117 -0.681 0.000 1.189 199 I CA 1.798 62.655 61.300 -0.738 0.000 1.462 199 I CB -0.269 37.403 38.000 -0.546 0.000 1.092 199 I HN 0.813 nan 8.210 nan 0.000 0.442 200 W N 1.605 122.373 121.300 -0.886 0.000 2.421 200 W HA -0.098 4.561 4.660 -0.000 0.000 0.270 200 W C 1.410 177.503 176.519 -0.709 0.000 1.233 200 W CA 0.445 57.173 57.345 -1.027 0.000 1.226 200 W CB -1.204 27.265 29.460 -1.651 0.000 1.121 200 W HN 0.250 nan 8.180 nan 0.000 0.579 201 E N 0.910 120.589 120.200 -0.868 0.000 2.409 201 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 201 E C 1.449 177.856 176.600 -0.321 0.000 1.024 201 E CA 0.520 56.570 56.400 -0.583 0.000 0.861 201 E CB -0.104 29.125 29.700 -0.784 0.000 0.788 201 E HN 0.252 nan 8.360 nan 0.000 0.521 202 N N 0.259 118.852 118.700 -0.180 0.000 2.457 202 N HA -0.027 4.713 4.740 -0.000 0.000 0.180 202 N C -0.080 175.576 175.510 0.244 0.000 1.050 202 N CA 0.651 53.739 53.050 0.063 0.000 0.906 202 N CB 0.155 38.758 38.487 0.193 0.000 0.968 202 N HN 0.118 nan 8.380 nan 0.000 0.445 203 F N -2.634 117.342 119.950 0.042 0.000 2.641 203 F HA 0.468 4.995 4.527 -0.000 0.000 0.308 203 F C -0.967 174.951 175.800 0.197 0.000 1.105 203 F CA -2.025 56.038 58.000 0.106 0.000 0.964 203 F CB 0.176 39.306 39.000 0.217 0.000 1.294 203 F HN -0.272 nan 8.300 nan 0.000 0.442 204 Y N 1.407 121.875 120.300 0.279 0.000 2.326 204 Y HA 0.297 4.847 4.550 -0.000 0.000 0.333 204 Y C 0.710 176.582 175.900 -0.047 0.000 1.240 204 Y CA -0.323 57.854 58.100 0.129 0.000 1.365 204 Y CB 0.818 39.334 38.460 0.094 0.000 1.289 204 Y HN 0.618 nan 8.280 nan 0.000 0.548 205 K N 5.713 126.086 120.400 -0.046 0.000 2.284 205 K HA 0.269 4.588 4.320 -0.000 0.000 0.287 205 K C -2.803 173.627 176.600 -0.284 0.000 1.081 205 K CA -1.803 54.101 56.287 -0.637 0.000 0.910 205 K CB 0.469 32.689 32.500 -0.466 0.000 1.088 205 K HN 0.342 nan 8.250 nan 0.000 0.478 206 P HA 0.293 nan 4.420 nan 0.000 0.287 206 P C -0.742 176.707 177.300 0.249 0.000 1.270 206 P CA -0.665 62.478 63.100 0.072 0.000 0.844 206 P CB 1.002 32.768 31.700 0.110 0.000 1.068 207 I N -0.538 120.156 120.570 0.208 0.000 2.545 207 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 207 I C -1.202 174.995 176.117 0.133 0.000 1.040 207 I CA -1.168 60.212 61.300 0.132 0.000 1.068 207 I CB 2.393 40.464 38.000 0.119 0.000 1.251 207 I HN -0.026 nan 8.210 nan 0.000 0.424 208 V N 5.320 125.231 119.914 -0.004 0.000 2.789 208 V HA 0.512 4.632 4.120 -0.000 0.000 0.311 208 V C -1.173 174.837 176.094 -0.140 0.000 1.073 208 V CA -0.608 61.741 62.300 0.082 0.000 0.921 208 V CB 1.907 33.825 31.823 0.157 0.000 1.009 208 V HN 0.668 nan 8.190 nan 0.000 0.426 209 Y N 3.438 123.766 120.300 0.047 0.000 2.429 209 Y HA 0.719 5.269 4.550 -0.000 0.000 0.342 209 Y C -0.182 175.686 175.900 -0.054 0.000 1.004 209 Y CA -0.939 57.161 58.100 -0.001 0.000 1.075 209 Y CB 2.008 40.466 38.460 -0.004 0.000 1.214 209 Y HN 0.337 nan 8.280 nan 0.000 0.455 210 I N 2.079 122.711 120.570 0.103 0.000 2.545 210 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 210 I C 0.219 176.370 176.117 0.056 0.000 1.040 210 I CA -0.435 60.889 61.300 0.039 0.000 1.068 210 I CB 1.484 39.501 38.000 0.028 0.000 1.251 210 I HN 0.776 nan 8.210 nan 0.000 0.424 211 G N 3.301 112.117 108.800 0.026 0.000 2.975 211 G HA2 0.799 4.759 3.960 -0.000 0.000 0.291 211 G HA3 0.799 4.759 3.960 -0.000 0.000 0.291 211 G C -1.016 173.861 174.900 -0.038 0.000 1.334 211 G CA -0.283 44.804 45.100 -0.021 0.000 0.843 211 G HN 0.643 nan 8.290 nan 0.000 0.548 212 T N -2.832 111.617 114.554 -0.174 0.000 2.865 212 T HA 0.502 4.851 4.350 -0.000 0.000 0.294 212 T C -0.453 174.089 174.700 -0.263 0.000 1.119 212 T CA 0.141 62.075 62.100 -0.277 0.000 1.007 212 T CB 2.173 70.666 68.868 -0.625 0.000 1.225 212 T HN 0.541 nan 8.240 nan 0.000 0.515 213 D N -0.098 120.176 120.400 -0.211 0.000 2.336 213 D HA 0.168 4.808 4.640 -0.000 0.000 0.228 213 D C 0.629 176.879 176.300 -0.083 0.000 1.120 213 D CA -0.293 53.629 54.000 -0.129 0.000 0.839 213 D CB -0.175 40.618 40.800 -0.011 0.000 0.932 213 D HN 0.412 nan 8.370 nan 0.000 0.509 214 S N -0.600 114.986 115.700 -0.191 0.000 2.585 214 S HA 0.460 4.930 4.470 -0.000 0.000 0.273 214 S C 1.000 175.526 174.600 -0.124 0.000 1.339 214 S CA -0.074 58.021 58.200 -0.175 0.000 1.028 214 S CB 1.069 64.035 63.200 -0.389 0.000 0.906 214 S HN 0.301 nan 8.310 nan 0.000 0.528 215 A N 2.861 125.637 122.820 -0.074 0.000 2.345 215 A HA 0.328 4.648 4.320 -0.000 0.000 0.225 215 A C 0.394 177.942 177.584 -0.059 0.000 1.243 215 A CA -0.164 51.840 52.037 -0.054 0.000 0.875 215 A CB -0.362 18.623 19.000 -0.025 0.000 0.929 215 A HN 0.885 nan 8.150 nan 0.000 0.502 216 E N -0.078 120.071 120.200 -0.084 0.000 2.410 216 E HA 0.470 4.820 4.350 -0.000 0.000 0.269 216 E C -0.601 175.934 176.600 -0.108 0.000 0.937 216 E CA -1.071 55.285 56.400 -0.074 0.000 0.793 216 E CB 0.452 30.122 29.700 -0.049 0.000 1.314 216 E HN 0.333 nan 8.360 nan 0.000 0.447 217 E N 1.126 121.278 120.200 -0.081 0.000 2.392 217 E HA 0.112 4.462 4.350 -0.000 0.000 0.264 217 E C -0.646 175.889 176.600 -0.107 0.000 1.024 217 E CA -0.269 56.078 56.400 -0.088 0.000 0.903 217 E CB 0.650 30.319 29.700 -0.052 0.000 0.963 217 E HN 0.351 nan 8.360 nan 0.000 0.432 218 E N 2.485 122.601 120.200 -0.139 0.000 2.224 218 E HA 0.157 4.507 4.350 -0.000 0.000 0.265 218 E C -1.163 175.416 176.600 -0.035 0.000 0.878 218 E CA -0.634 55.683 56.400 -0.138 0.000 0.759 218 E CB 1.859 31.310 29.700 -0.414 0.000 1.164 218 E HN 0.635 nan 8.360 nan 0.000 0.414 219 E N 3.818 124.036 120.200 0.030 0.000 2.229 219 E HA 0.359 4.709 4.350 -0.000 0.000 0.283 219 E C -0.324 176.351 176.600 0.125 0.000 1.030 219 E CA -0.377 56.060 56.400 0.062 0.000 0.836 219 E CB 0.635 30.367 29.700 0.053 0.000 1.068 219 E HN 0.474 nan 8.360 nan 0.000 0.401 220 I N 2.520 123.169 120.570 0.133 0.000 2.647 220 I HA 0.421 4.590 4.170 -0.000 0.000 0.295 220 I C -1.414 174.772 176.117 0.116 0.000 1.078 220 I CA -1.131 60.285 61.300 0.194 0.000 1.048 220 I CB 1.762 39.953 38.000 0.319 0.000 1.239 220 I HN 0.409 nan 8.210 nan 0.000 0.421 221 L N 6.853 128.135 121.223 0.098 0.000 2.272 221 L HA 0.580 4.920 4.340 -0.000 0.000 0.289 221 L C -1.212 175.664 176.870 0.009 0.000 1.032 221 L CA -0.516 54.355 54.840 0.051 0.000 0.810 221 L CB 1.395 43.482 42.059 0.046 0.000 1.205 221 L HN 0.724 nan 8.230 nan 0.000 0.422 222 L N 4.804 126.029 121.223 0.002 0.000 2.331 222 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 222 L C -0.136 176.695 176.870 -0.066 0.000 1.022 222 L CA -0.429 54.385 54.840 -0.044 0.000 0.812 222 L CB 1.997 44.040 42.059 -0.027 0.000 1.257 222 L HN 0.579 nan 8.230 nan 0.000 0.435 223 E N 2.062 122.191 120.200 -0.118 0.000 2.218 223 E HA 0.480 4.829 4.350 -0.000 0.000 0.263 223 E C -1.790 174.663 176.600 -0.244 0.000 0.879 223 E CA -0.595 55.706 56.400 -0.165 0.000 0.762 223 E CB 2.177 31.818 29.700 -0.098 0.000 1.166 223 E HN 0.339 nan 8.360 nan 0.000 0.415 224 V N 3.440 123.065 119.914 -0.482 0.000 2.398 224 V HA 0.456 4.576 4.120 -0.000 0.000 0.286 224 V C -0.254 175.654 176.094 -0.310 0.000 1.026 224 V CA -0.381 61.625 62.300 -0.491 0.000 0.868 224 V CB 1.492 32.755 31.823 -0.933 0.000 0.982 224 V HN 0.659 nan 8.190 nan 0.000 0.443 225 S N 4.670 120.313 115.700 -0.094 0.000 2.667 225 S HA 0.771 5.241 4.470 -0.000 0.000 0.292 225 S C -0.915 173.743 174.600 0.097 0.000 1.126 225 S CA -0.731 57.476 58.200 0.010 0.000 0.881 225 S CB 1.955 65.162 63.200 0.011 0.000 1.132 225 S HN 0.493 nan 8.310 nan 0.000 0.492 226 L N 1.740 123.041 121.223 0.129 0.000 2.333 226 L HA 0.626 4.965 4.340 -0.000 0.000 0.280 226 L C -1.210 175.704 176.870 0.073 0.000 1.004 226 L CA -0.799 54.093 54.840 0.087 0.000 0.820 226 L CB 1.667 43.774 42.059 0.080 0.000 1.247 226 L HN 0.320 nan 8.230 nan 0.000 0.416 227 V N 3.756 123.685 119.914 0.025 0.000 2.334 227 V HA 0.364 4.484 4.120 -0.000 0.000 0.281 227 V C -0.282 175.816 176.094 0.007 0.000 1.016 227 V CA -0.385 61.916 62.300 0.002 0.000 0.832 227 V CB 1.132 32.814 31.823 -0.236 0.000 0.999 227 V HN 0.379 nan 8.190 nan 0.000 0.439 228 F N 4.124 124.111 119.950 0.061 0.000 2.394 228 F HA 0.489 5.016 4.527 -0.000 0.000 0.340 228 F C 0.818 176.664 175.800 0.077 0.000 1.105 228 F CA -0.493 57.554 58.000 0.080 0.000 1.124 228 F CB 1.155 40.219 39.000 0.106 0.000 1.145 228 F HN 0.197 nan 8.300 nan 0.000 0.505 229 K N 3.542 124.110 120.400 0.280 0.000 2.281 229 K HA 0.473 4.793 4.320 -0.000 0.000 0.272 229 K C -1.006 175.717 176.600 0.205 0.000 1.048 229 K CA -0.374 56.048 56.287 0.226 0.000 0.898 229 K CB 1.524 34.201 32.500 0.294 0.000 1.128 229 K HN 0.325 nan 8.250 nan 0.000 0.460 230 V N 3.222 123.228 119.914 0.153 0.000 2.448 230 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 230 V C 0.093 176.220 176.094 0.055 0.000 1.025 230 V CA -0.994 61.382 62.300 0.127 0.000 0.859 230 V CB 1.889 33.789 31.823 0.127 0.000 0.988 230 V HN 0.520 nan 8.190 nan 0.000 0.431 231 K N 3.950 124.380 120.400 0.050 0.000 2.281 231 K HA 0.406 4.726 4.320 -0.000 0.000 0.272 231 K C -0.350 176.150 176.600 -0.166 0.000 1.048 231 K CA -0.353 55.887 56.287 -0.078 0.000 0.898 231 K CB 1.035 33.536 32.500 0.001 0.000 1.128 231 K HN 0.857 nan 8.250 nan 0.000 0.460 232 E N 4.182 124.225 120.200 -0.261 0.000 2.197 232 E HA 0.183 4.533 4.350 -0.000 0.000 0.281 232 E C -1.308 175.064 176.600 -0.381 0.000 0.995 232 E CA -0.661 55.627 56.400 -0.185 0.000 0.808 232 E CB 0.624 30.264 29.700 -0.101 0.000 1.093 232 E HN 0.446 nan 8.360 nan 0.000 0.394 233 F N 3.295 123.247 119.950 0.005 0.000 2.334 233 F HA 0.381 4.908 4.527 -0.000 0.000 0.343 233 F C 0.220 176.014 175.800 -0.009 0.000 1.136 233 F CA -0.621 57.380 58.000 0.001 0.000 1.237 233 F CB 1.137 40.142 39.000 0.007 0.000 1.525 233 F HN 0.386 nan 8.300 nan 0.000 0.528 234 A N 3.301 126.159 122.820 0.062 0.000 2.309 234 A HA 0.665 4.984 4.320 -0.000 0.000 0.290 234 A C -2.044 175.558 177.584 0.029 0.000 1.206 234 A CA -1.378 50.676 52.037 0.028 0.000 0.850 234 A CB -0.202 18.787 19.000 -0.018 0.000 1.118 234 A HN 0.317 nan 8.150 nan 0.000 0.523 235 P HA 0.173 nan 4.420 nan 0.000 0.272 235 P C -0.646 176.649 177.300 -0.007 0.000 1.223 235 P CA -0.216 62.894 63.100 0.017 0.000 0.784 235 P CB 0.512 32.218 31.700 0.010 0.000 0.923 236 D N 0.693 121.091 120.400 -0.003 0.000 2.551 236 D HA 0.400 5.040 4.640 -0.000 0.000 0.223 236 D C -0.956 175.328 176.300 -0.027 0.000 1.144 236 D CA -0.091 53.900 54.000 -0.014 0.000 1.025 236 D CB -0.961 39.837 40.800 -0.003 0.000 1.085 236 D HN 0.450 nan 8.370 nan 0.000 0.506 237 A N 3.379 126.164 122.820 -0.058 0.000 2.488 237 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 237 A C -2.511 174.962 177.584 -0.185 0.000 1.044 237 A CA -1.126 50.850 52.037 -0.102 0.000 0.693 237 A CB 1.144 20.096 19.000 -0.080 0.000 1.272 237 A HN 0.415 nan 8.150 nan 0.000 0.402 238 P HA 0.556 nan 4.420 nan 0.000 0.278 238 P C -1.039 175.949 177.300 -0.521 0.000 1.266 238 P CA -0.499 62.352 63.100 -0.415 0.000 0.807 238 P CB 0.821 32.189 31.700 -0.554 0.000 1.094 239 L N 0.975 121.980 121.223 -0.364 0.000 2.264 239 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 239 L C -0.956 175.792 176.870 -0.204 0.000 1.044 239 L CA -0.313 54.373 54.840 -0.257 0.000 0.807 239 L CB -0.368 41.621 42.059 -0.116 0.000 1.192 239 L HN 0.205 nan 8.230 nan 0.000 0.425 240 F N 2.332 122.240 119.950 -0.069 0.000 2.470 240 F HA 0.441 4.968 4.527 -0.000 0.000 0.329 240 F C 0.880 176.638 175.800 -0.070 0.000 1.072 240 F CA -1.097 56.845 58.000 -0.096 0.000 0.989 240 F CB 1.826 40.730 39.000 -0.161 0.000 1.193 240 F HN 0.348 nan 8.300 nan 0.000 0.481 241 T N 1.585 116.229 114.554 0.150 0.000 2.884 241 T HA 0.246 4.596 4.350 -0.000 0.000 0.298 241 T C 0.434 175.157 174.700 0.039 0.000 0.998 241 T CA -0.436 61.699 62.100 0.059 0.000 1.124 241 T CB 0.924 69.805 68.868 0.021 0.000 0.931 241 T HN 0.759 nan 8.240 nan 0.000 0.531 242 G N 4.057 112.877 108.800 0.034 0.000 2.442 242 G HA2 0.484 4.444 3.960 -0.000 0.000 0.249 242 G HA3 0.484 4.444 3.960 -0.000 0.000 0.249 242 G C -1.904 172.998 174.900 0.003 0.000 1.263 242 G CA -0.967 44.148 45.100 0.025 0.000 0.846 242 G HN 0.549 nan 8.290 nan 0.000 0.555 243 P HA 0.488 nan 4.420 nan 0.000 0.282 243 P C -0.250 177.032 177.300 -0.030 0.000 1.249 243 P CA -0.332 62.772 63.100 0.005 0.000 0.806 243 P CB 1.533 33.239 31.700 0.010 0.000 0.984 244 A N 3.073 125.891 122.820 -0.004 0.000 2.388 244 A HA 0.488 4.808 4.320 -0.000 0.000 0.257 244 A C -0.433 177.090 177.584 -0.102 0.000 1.095 244 A CA -0.109 51.848 52.037 -0.133 0.000 0.791 244 A CB -0.668 18.379 19.000 0.078 0.000 1.029 244 A HN 0.598 nan 8.150 nan 0.000 0.489 245 Y N 0.000 120.145 120.300 -0.259 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 57.987 58.100 -0.189 0.000 1.940 245 Y CB 0.000 38.395 38.460 -0.108 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758