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 2ox4_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLKITKIEIF HVHTRPQSGQ RPILVKVSTD EGIYGLGEAG IAYGVGGSAA DATA SEQUENCE AGILKDYAAL LIGEDPFNTE AIWEKLFKKT FWGQGGGTVI FSGISAFDIA DATA SEQUENCE FWDIKGKALN LPVYKLLGGK NREDLRVYAS QLQFGWGKER KSKGRKEEYA DATA SEQUENCE EEALKAVAEG YDAVKVDVLA HDRNGSREGV FLEGPLPSET IKIGVERVEA DATA SEQUENCE IRNAVGPDVD IIVENHGHTD LVSAIQFAKA IEEFNIFFYE EINTPLNPRL DATA SEQUENCE LKEAKKKIDI PLASGERIYS RWGFLPFLED RSIDVIQPDL GTCGGFTEFK DATA SEQUENCE KIADMAHIFE VTVQAHVAGT GVAEAASLHA EIAIPNFCIH EHHQKTLLPE DATA SEQUENCE YEELCVHNYQ PVKGRYKVPE LPGIGQDITE KLYQISDYVS IEA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.582 174.600 -0.030 0.000 1.055 0 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 0 S CB 0.000 63.140 63.200 -0.099 0.000 0.593 1 L N 2.872 124.080 121.223 -0.024 0.000 2.410 1 L HA 0.526 4.864 4.340 -0.003 0.000 0.273 1 L C -0.575 176.309 176.870 0.023 0.000 1.152 1 L CA 0.905 55.760 54.840 0.025 0.000 0.855 1 L CB 0.165 42.276 42.059 0.086 0.000 1.129 1 L HN 0.459 nan 8.230 nan 0.000 0.463 2 K N 5.621 126.040 120.400 0.031 0.000 2.427 2 K HA 0.465 4.783 4.320 -0.003 0.000 0.252 2 K C -0.942 175.686 176.600 0.046 0.000 0.931 2 K CA -0.858 55.441 56.287 0.022 0.000 0.793 2 K CB 2.101 34.610 32.500 0.016 0.000 1.211 2 K HN 0.447 nan 8.250 nan 0.000 0.426 3 I N 2.321 122.915 120.570 0.040 0.000 2.533 3 I HA -0.079 4.089 4.170 -0.003 0.000 0.284 3 I C 1.532 177.693 176.117 0.073 0.000 1.109 3 I CA 0.485 61.833 61.300 0.081 0.000 1.412 3 I CB 0.761 38.814 38.000 0.088 0.000 1.396 3 I HN 0.823 nan 8.210 nan 0.000 0.543 4 T N 1.852 116.462 114.554 0.094 0.000 2.978 4 T HA 0.203 4.552 4.350 -0.003 0.000 0.248 4 T C 0.450 175.202 174.700 0.086 0.000 1.018 4 T CA -0.131 62.017 62.100 0.080 0.000 1.026 4 T CB 0.405 69.321 68.868 0.080 0.000 1.032 4 T HN 0.522 nan 8.240 nan 0.000 0.485 5 K N 0.182 120.650 120.400 0.113 0.000 2.542 5 K HA 0.653 4.971 4.320 -0.003 0.000 0.259 5 K C -2.206 174.480 176.600 0.143 0.000 0.932 5 K CA -0.895 55.458 56.287 0.110 0.000 0.820 5 K CB 2.207 34.774 32.500 0.112 0.000 1.345 5 K HN 0.177 nan 8.250 nan 0.000 0.432 6 I N 2.763 123.405 120.570 0.119 0.000 2.499 6 I HA 0.292 4.460 4.170 -0.003 0.000 0.288 6 I C -0.957 175.172 176.117 0.020 0.000 1.048 6 I CA -0.592 60.799 61.300 0.150 0.000 1.062 6 I CB 2.243 40.388 38.000 0.241 0.000 1.238 6 I HN 0.542 nan 8.210 nan 0.000 0.426 7 E N 6.678 126.868 120.200 -0.015 0.000 2.210 7 E HA 0.622 4.971 4.350 -0.003 0.000 0.266 7 E C -1.249 175.124 176.600 -0.379 0.000 0.883 7 E CA -0.635 55.590 56.400 -0.292 0.000 0.761 7 E CB 2.911 32.524 29.700 -0.146 0.000 1.156 7 E HN 0.383 nan 8.360 nan 0.000 0.412 8 I N 2.965 123.164 120.570 -0.620 0.000 2.406 8 I HA 0.329 4.498 4.170 -0.003 0.000 0.290 8 I C -1.061 174.727 176.117 -0.549 0.000 0.999 8 I CA -0.647 60.408 61.300 -0.410 0.000 1.124 8 I CB 0.862 38.708 38.000 -0.257 0.000 1.289 8 I HN 0.397 nan 8.210 nan 0.000 0.441 9 F N 4.361 124.262 119.950 -0.082 0.000 2.382 9 F HA 0.303 4.829 4.527 -0.001 0.000 0.361 9 F C 0.390 176.203 175.800 0.021 0.000 1.109 9 F CA -0.554 57.424 58.000 -0.036 0.000 1.031 9 F CB 0.575 39.517 39.000 -0.096 0.000 1.234 9 F HN 0.465 nan 8.300 nan 0.000 0.445 10 H N 3.822 122.920 119.070 0.046 0.000 2.872 10 H HA 0.423 4.977 4.556 -0.003 0.000 0.273 10 H C -0.522 174.825 175.328 0.032 0.000 1.205 10 H CA -0.644 55.422 56.048 0.031 0.000 1.342 10 H CB 0.664 30.432 29.762 0.010 0.000 1.469 10 H HN 0.403 nan 8.280 nan 0.000 0.487 11 V N 5.569 125.546 119.914 0.104 0.000 2.673 11 V HA -0.076 4.043 4.120 -0.003 0.000 0.303 11 V C 0.658 176.704 176.094 -0.081 0.000 1.046 11 V CA 0.139 62.405 62.300 -0.055 0.000 1.126 11 V CB 0.238 32.029 31.823 -0.053 0.000 0.934 11 V HN 0.870 nan 8.190 nan 0.000 0.487 12 H N 1.837 120.837 119.070 -0.116 0.000 2.836 12 H HA 0.077 4.631 4.556 -0.003 0.000 0.368 12 H C 0.718 175.969 175.328 -0.128 0.000 1.164 12 H CA -0.436 55.529 56.048 -0.138 0.000 1.425 12 H CB 0.366 30.072 29.762 -0.094 0.000 1.414 12 H HN 0.687 nan 8.280 nan 0.000 0.614 13 T N 4.227 118.788 114.554 0.012 0.000 2.765 13 T HA -0.086 4.263 4.350 -0.003 0.000 0.275 13 T C 0.549 175.223 174.700 -0.044 0.000 1.007 13 T CA -0.012 62.072 62.100 -0.027 0.000 1.175 13 T CB -0.097 68.750 68.868 -0.035 0.000 0.993 13 T HN 0.286 nan 8.240 nan 0.000 0.510 14 R N 5.298 125.751 120.500 -0.078 0.000 2.296 14 R HA 0.130 4.468 4.340 -0.003 0.000 0.323 14 R C -1.791 174.473 176.300 -0.059 0.000 1.067 14 R CA -2.332 53.697 56.100 -0.118 0.000 0.946 14 R CB 0.219 30.377 30.300 -0.237 0.000 0.991 14 R HN 0.418 nan 8.270 nan 0.000 0.448 15 P HA -0.290 nan 4.420 nan 0.000 0.214 15 P C 1.169 178.456 177.300 -0.022 0.000 1.164 15 P CA 1.710 64.792 63.100 -0.031 0.000 0.942 15 P CB 0.198 31.881 31.700 -0.029 0.000 0.791 16 Q N -0.690 119.099 119.800 -0.018 0.000 2.354 16 Q HA -0.012 4.326 4.340 -0.003 0.000 0.203 16 Q C 1.903 177.889 176.000 -0.023 0.000 0.933 16 Q CA 1.495 57.288 55.803 -0.017 0.000 0.901 16 Q CB -0.550 28.179 28.738 -0.015 0.000 1.007 16 Q HN 0.248 nan 8.270 nan 0.000 0.495 17 S N -0.509 115.188 115.700 -0.005 0.000 2.446 17 S HA 0.215 4.683 4.470 -0.003 0.000 0.225 17 S C 1.650 176.250 174.600 0.000 0.000 1.016 17 S CA 0.633 58.829 58.200 -0.005 0.000 0.943 17 S CB -0.070 63.182 63.200 0.086 0.000 0.786 17 S HN 0.766 nan 8.310 nan 0.000 0.508 18 G N 0.625 109.428 108.800 0.005 0.000 2.184 18 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.264 18 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.264 18 G C -0.069 174.853 174.900 0.037 0.000 0.975 18 G CA 0.451 45.558 45.100 0.012 0.000 0.642 18 G HN 0.637 nan 8.290 nan 0.000 0.536 19 Q N -0.707 119.130 119.800 0.061 0.000 2.249 19 Q HA 0.722 5.061 4.340 -0.003 0.000 0.226 19 Q C 0.457 176.497 176.000 0.067 0.000 0.983 19 Q CA -0.436 55.437 55.803 0.117 0.000 0.930 19 Q CB 0.809 29.686 28.738 0.232 0.000 1.193 19 Q HN 0.321 nan 8.270 nan 0.000 0.508 20 R N 1.506 122.077 120.500 0.118 0.000 2.680 20 R HA 0.315 4.653 4.340 -0.003 0.000 0.278 20 R C -2.636 173.778 176.300 0.191 0.000 1.582 20 R CA -1.794 54.371 56.100 0.109 0.000 1.177 20 R CB 1.295 31.664 30.300 0.115 0.000 1.232 20 R HN 0.426 nan 8.270 nan 0.000 0.528 21 P HA 0.106 nan 4.420 nan 0.000 0.270 21 P C -0.505 176.893 177.300 0.163 0.000 1.223 21 P CA -0.075 63.123 63.100 0.163 0.000 0.785 21 P CB 0.702 32.495 31.700 0.155 0.000 0.923 22 I N 1.803 122.430 120.570 0.096 0.000 2.439 22 I HA 0.331 4.500 4.170 -0.003 0.000 0.283 22 I C -0.251 175.882 176.117 0.026 0.000 1.023 22 I CA -0.081 61.246 61.300 0.045 0.000 1.100 22 I CB 1.025 38.971 38.000 -0.090 0.000 1.238 22 I HN 0.066 nan 8.210 nan 0.000 0.445 23 L N 6.073 127.341 121.223 0.074 0.000 2.333 23 L HA 0.802 5.140 4.340 -0.003 0.000 0.269 23 L C -0.675 176.268 176.870 0.121 0.000 1.010 23 L CA -1.186 53.695 54.840 0.068 0.000 0.818 23 L CB 2.353 44.431 42.059 0.032 0.000 1.306 23 L HN 0.317 nan 8.230 nan 0.000 0.430 24 V N 2.260 122.200 119.914 0.042 0.000 2.686 24 V HA 0.441 4.559 4.120 -0.003 0.000 0.306 24 V C -1.007 175.151 176.094 0.107 0.000 1.065 24 V CA -0.548 61.757 62.300 0.008 0.000 0.894 24 V CB 2.089 33.723 31.823 -0.315 0.000 1.004 24 V HN 0.767 nan 8.190 nan 0.000 0.424 25 K N 5.377 125.909 120.400 0.219 0.000 2.307 25 K HA 0.734 5.052 4.320 -0.003 0.000 0.263 25 K C -1.712 175.034 176.600 0.243 0.000 0.973 25 K CA -0.520 55.914 56.287 0.245 0.000 0.846 25 K CB 1.866 34.541 32.500 0.291 0.000 1.100 25 K HN 0.531 nan 8.250 nan 0.000 0.438 26 V N 3.450 123.536 119.914 0.288 0.000 2.357 26 V HA 0.297 4.415 4.120 -0.003 0.000 0.284 26 V C -0.493 175.798 176.094 0.327 0.000 1.018 26 V CA -0.630 61.867 62.300 0.329 0.000 0.841 26 V CB 1.521 33.591 31.823 0.411 0.000 0.991 26 V HN 0.805 nan 8.190 nan 0.000 0.437 27 S N 3.121 118.985 115.700 0.274 0.000 2.549 27 S HA 0.775 5.244 4.470 -0.003 0.000 0.297 27 S C 0.210 174.937 174.600 0.210 0.000 1.115 27 S CA -0.598 57.760 58.200 0.263 0.000 1.059 27 S CB 1.917 65.244 63.200 0.211 0.000 1.046 27 S HN 0.955 nan 8.310 nan 0.000 0.506 28 T N -1.606 113.065 114.554 0.195 0.000 2.926 28 T HA 0.402 4.751 4.350 -0.003 0.000 0.289 28 T C 0.350 175.119 174.700 0.116 0.000 1.054 28 T CA -0.801 61.385 62.100 0.143 0.000 1.015 28 T CB 1.079 70.029 68.868 0.136 0.000 1.167 28 T HN 0.500 nan 8.240 nan 0.000 0.526 29 D N -0.556 119.896 120.400 0.086 0.000 2.392 29 D HA -0.065 4.573 4.640 -0.003 0.000 0.228 29 D C 0.888 177.226 176.300 0.064 0.000 1.003 29 D CA 0.573 54.613 54.000 0.068 0.000 0.917 29 D CB -0.194 40.635 40.800 0.048 0.000 0.890 29 D HN 0.822 nan 8.370 nan 0.000 0.532 30 E N -0.662 119.582 120.200 0.073 0.000 2.476 30 E HA 0.296 4.644 4.350 -0.003 0.000 0.196 30 E C 1.122 177.769 176.600 0.078 0.000 1.029 30 E CA 0.155 56.593 56.400 0.064 0.000 0.896 30 E CB 0.405 30.138 29.700 0.055 0.000 1.012 30 E HN 0.367 nan 8.360 nan 0.000 0.475 31 G N 1.797 110.660 108.800 0.105 0.000 2.184 31 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.264 31 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.264 31 G C 0.305 175.300 174.900 0.157 0.000 0.975 31 G CA 0.097 45.279 45.100 0.136 0.000 0.642 31 G HN 0.265 nan 8.290 nan 0.000 0.536 32 I N 1.128 121.768 120.570 0.117 0.000 2.441 32 I HA 0.513 4.682 4.170 -0.003 0.000 0.287 32 I C 0.680 176.889 176.117 0.153 0.000 1.049 32 I CA -1.023 60.313 61.300 0.060 0.000 1.381 32 I CB 0.496 38.526 38.000 0.050 0.000 1.409 32 I HN 0.298 nan 8.210 nan 0.000 0.523 33 Y N 3.829 124.202 120.300 0.123 0.000 2.602 33 Y HA 0.931 5.479 4.550 -0.002 0.000 0.342 33 Y C -0.084 175.903 175.900 0.143 0.000 1.029 33 Y CA -1.208 56.979 58.100 0.144 0.000 1.080 33 Y CB 1.408 39.960 38.460 0.154 0.000 1.284 33 Y HN 0.501 nan 8.280 nan 0.000 0.485 34 G N 2.130 111.161 108.800 0.385 0.000 2.519 34 G HA2 0.608 4.566 3.960 -0.003 0.000 0.307 34 G HA3 0.608 4.566 3.960 -0.003 0.000 0.307 34 G C -2.047 173.040 174.900 0.312 0.000 1.266 34 G CA -0.993 44.277 45.100 0.283 0.000 0.970 34 G HN 0.582 nan 8.290 nan 0.000 0.481 35 L N 0.907 122.277 121.223 0.244 0.000 2.329 35 L HA 0.793 5.132 4.340 -0.003 0.000 0.279 35 L C 0.667 177.606 176.870 0.116 0.000 1.014 35 L CA -0.225 54.722 54.840 0.180 0.000 0.814 35 L CB 1.253 43.416 42.059 0.173 0.000 1.257 35 L HN 0.758 nan 8.230 nan 0.000 0.424 36 G N 1.857 110.685 108.800 0.047 0.000 2.733 36 G HA2 0.632 4.591 3.960 -0.003 0.000 0.288 36 G HA3 0.632 4.591 3.960 -0.003 0.000 0.288 36 G C -1.625 173.254 174.900 -0.036 0.000 1.373 36 G CA -0.290 44.803 45.100 -0.011 0.000 0.895 36 G HN 0.509 nan 8.290 nan 0.000 0.479 37 E N -0.827 119.343 120.200 -0.050 0.000 2.290 37 E HA 0.577 4.925 4.350 -0.003 0.000 0.274 37 E C -0.591 175.983 176.600 -0.044 0.000 0.889 37 E CA -0.894 55.487 56.400 -0.032 0.000 0.760 37 E CB 2.017 31.724 29.700 0.012 0.000 1.206 37 E HN 0.753 nan 8.360 nan 0.000 0.419 38 A N 2.596 125.384 122.820 -0.054 0.000 2.328 38 A HA 0.529 4.848 4.320 -0.003 0.000 0.284 38 A C 0.710 178.294 177.584 0.000 0.000 1.160 38 A CA 0.103 52.111 52.037 -0.048 0.000 0.818 38 A CB 0.787 19.724 19.000 -0.103 0.000 1.087 38 A HN 0.683 nan 8.150 nan 0.000 0.504 39 G N 1.690 110.511 108.800 0.035 0.000 3.414 39 G HA2 0.380 4.339 3.960 -0.003 0.000 0.258 39 G HA3 0.380 4.339 3.960 -0.003 0.000 0.258 39 G C 0.177 175.101 174.900 0.039 0.000 1.348 39 G CA 0.001 45.159 45.100 0.097 0.000 1.319 39 G HN 0.562 nan 8.290 nan 0.000 0.555 40 I N 1.238 121.788 120.570 -0.032 0.000 3.517 40 I HA 0.224 4.393 4.170 -0.003 0.000 0.346 40 I C 1.664 177.735 176.117 -0.078 0.000 1.510 40 I CA -0.805 60.417 61.300 -0.131 0.000 1.090 40 I CB 0.015 37.931 38.000 -0.140 0.000 1.506 40 I HN 0.198 nan 8.210 nan 0.000 0.477 41 A N 1.195 124.044 122.820 0.048 0.000 2.066 41 A HA -0.028 4.290 4.320 -0.003 0.000 0.218 41 A C 0.890 178.615 177.584 0.236 0.000 1.157 41 A CA 0.962 53.109 52.037 0.184 0.000 0.670 41 A CB -0.256 18.916 19.000 0.288 0.000 0.804 41 A HN 0.509 nan 8.150 nan 0.000 0.453 42 Y N -4.236 116.120 120.300 0.092 0.000 2.659 42 Y HA 0.637 5.185 4.550 -0.002 0.000 0.333 42 Y C 0.869 176.811 175.900 0.071 0.000 1.064 42 Y CA -1.304 56.843 58.100 0.078 0.000 1.141 42 Y CB 0.203 38.706 38.460 0.072 0.000 1.316 42 Y HN 0.707 nan 8.280 nan 0.000 0.509 43 G N -0.002 108.879 108.800 0.136 0.000 2.601 43 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.261 43 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.261 43 G C -1.452 173.452 174.900 0.007 0.000 1.289 43 G CA -0.275 44.850 45.100 0.041 0.000 0.920 43 G HN 1.123 nan 8.290 nan 0.000 0.571 44 V N 0.728 120.637 119.914 -0.009 0.000 2.378 44 V HA 0.715 4.833 4.120 -0.003 0.000 0.288 44 V C 1.106 177.182 176.094 -0.031 0.000 1.016 44 V CA 1.011 63.309 62.300 -0.003 0.000 0.840 44 V CB 0.512 32.340 31.823 0.009 0.000 0.994 44 V HN 2.555 nan 8.190 nan 0.000 0.431 45 G N 3.359 112.139 108.800 -0.034 0.000 3.288 45 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.219 45 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.219 45 G C 0.965 175.807 174.900 -0.097 0.000 0.944 45 G CA 0.279 45.339 45.100 -0.067 0.000 0.854 45 G HN 1.007 nan 8.290 nan 0.000 0.632 46 G N 1.425 110.183 108.800 -0.070 0.000 2.469 46 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.220 46 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.220 46 G C 1.846 176.503 174.900 -0.406 0.000 1.136 46 G CA 2.194 47.193 45.100 -0.169 0.000 0.759 46 G HN 0.672 nan 8.290 nan 0.000 0.562 47 S N 0.865 116.463 115.700 -0.169 0.000 2.428 47 S HA 0.113 4.581 4.470 -0.003 0.000 0.230 47 S C 2.723 177.221 174.600 -0.171 0.000 1.014 47 S CA 0.931 59.046 58.200 -0.141 0.000 0.957 47 S CB -0.203 63.026 63.200 0.048 0.000 0.784 47 S HN 0.605 nan 8.310 nan 0.000 0.499 48 A N 1.800 124.527 122.820 -0.155 0.000 1.902 48 A HA 0.131 4.450 4.320 -0.003 0.000 0.217 48 A C 2.365 179.825 177.584 -0.208 0.000 1.181 48 A CA 1.594 53.533 52.037 -0.163 0.000 0.623 48 A CB -1.065 17.848 19.000 -0.144 0.000 0.818 48 A HN 0.505 nan 8.150 nan 0.000 0.443 49 A N -0.036 122.644 122.820 -0.233 0.000 1.902 49 A HA 0.144 4.462 4.320 -0.003 0.000 0.217 49 A C 2.520 179.945 177.584 -0.264 0.000 1.181 49 A CA 2.142 54.032 52.037 -0.245 0.000 0.623 49 A CB -1.080 17.784 19.000 -0.228 0.000 0.818 49 A HN 1.086 nan 8.150 nan 0.000 0.443 50 A N -0.503 122.127 122.820 -0.317 0.000 1.908 50 A HA 0.065 4.383 4.320 -0.003 0.000 0.218 50 A C 2.406 179.879 177.584 -0.185 0.000 1.181 50 A CA 2.085 53.968 52.037 -0.256 0.000 0.627 50 A CB -1.381 17.459 19.000 -0.267 0.000 0.818 50 A HN 0.744 nan 8.150 nan 0.000 0.445 51 G N -0.432 108.261 108.800 -0.178 0.000 2.402 51 G HA2 -0.126 3.833 3.960 -0.003 0.000 0.216 51 G HA3 -0.126 3.833 3.960 -0.003 0.000 0.216 51 G C 1.474 176.261 174.900 -0.189 0.000 1.162 51 G CA 1.086 46.096 45.100 -0.151 0.000 0.777 51 G HN 0.424 nan 8.290 nan 0.000 0.539 52 I N 0.676 121.087 120.570 -0.265 0.000 2.286 52 I HA -0.055 4.113 4.170 -0.003 0.000 0.248 52 I C 2.637 178.493 176.117 -0.435 0.000 1.115 52 I CA 0.851 61.883 61.300 -0.445 0.000 1.392 52 I CB -0.089 37.586 38.000 -0.542 0.000 1.065 52 I HN 0.122 nan 8.210 nan 0.000 0.418 53 L N 0.129 121.213 121.223 -0.231 0.000 2.046 53 L HA -0.259 4.080 4.340 -0.003 0.000 0.208 53 L C 2.558 179.502 176.870 0.123 0.000 1.077 53 L CA 1.761 56.587 54.840 -0.023 0.000 0.747 53 L CB -0.826 41.117 42.059 -0.192 0.000 0.896 53 L HN 0.236 nan 8.230 nan 0.000 0.432 54 K N 0.137 120.530 120.400 -0.011 0.000 2.063 54 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 54 K C 1.637 178.261 176.600 0.040 0.000 1.048 54 K CA 2.004 58.294 56.287 0.005 0.000 0.928 54 K CB -0.027 32.441 32.500 -0.052 0.000 0.713 54 K HN 0.234 nan 8.250 nan 0.000 0.442 55 D N -0.169 120.233 120.400 0.003 0.000 2.117 55 D HA -0.140 4.499 4.640 -0.003 0.000 0.198 55 D C 1.815 178.231 176.300 0.194 0.000 0.982 55 D CA 1.186 55.219 54.000 0.054 0.000 0.828 55 D CB -0.386 40.418 40.800 0.006 0.000 0.967 55 D HN 0.404 nan 8.370 nan 0.000 0.464 56 Y N 0.996 121.340 120.300 0.073 0.000 2.274 56 Y HA -0.148 4.400 4.550 -0.002 0.000 0.290 56 Y C 2.518 178.360 175.900 -0.097 0.000 1.145 56 Y CA 0.260 58.371 58.100 0.019 0.000 1.203 56 Y CB 0.003 38.530 38.460 0.112 0.000 0.984 56 Y HN -0.060 nan 8.280 nan 0.000 0.533 57 A N 0.641 123.554 122.820 0.155 0.000 1.940 57 A HA -0.241 4.077 4.320 -0.003 0.000 0.219 57 A C 2.406 179.993 177.584 0.005 0.000 1.176 57 A CA 1.677 53.741 52.037 0.046 0.000 0.631 57 A CB -0.959 18.143 19.000 0.170 0.000 0.814 57 A HN 0.444 nan 8.150 nan 0.000 0.446 58 A N -0.888 121.953 122.820 0.035 0.000 1.978 58 A HA -0.013 4.305 4.320 -0.003 0.000 0.220 58 A C 1.864 179.446 177.584 -0.004 0.000 1.170 58 A CA 1.682 53.731 52.037 0.019 0.000 0.636 58 A CB -0.411 18.608 19.000 0.031 0.000 0.810 58 A HN 0.419 nan 8.150 nan 0.000 0.448 59 L N -1.011 120.201 121.223 -0.018 0.000 2.492 59 L HA 0.128 4.467 4.340 -0.003 0.000 0.223 59 L C 1.926 178.750 176.870 -0.076 0.000 1.132 59 L CA 0.899 55.711 54.840 -0.046 0.000 0.850 59 L CB -0.153 41.868 42.059 -0.064 0.000 0.966 59 L HN 0.338 nan 8.230 nan 0.000 0.454 60 L N -1.511 119.653 121.223 -0.098 0.000 2.537 60 L HA 0.166 4.504 4.340 -0.003 0.000 0.224 60 L C 0.504 177.342 176.870 -0.054 0.000 1.065 60 L CA -0.435 54.337 54.840 -0.114 0.000 0.860 60 L CB 0.222 42.148 42.059 -0.222 0.000 1.086 60 L HN -0.047 nan 8.230 nan 0.000 0.482 61 I N 1.811 122.366 120.570 -0.024 0.000 2.821 61 I HA -0.027 4.141 4.170 -0.003 0.000 0.294 61 I C 1.488 177.601 176.117 -0.007 0.000 1.210 61 I CA 1.482 62.784 61.300 0.004 0.000 1.430 61 I CB -0.399 37.609 38.000 0.014 0.000 1.356 61 I HN 0.462 nan 8.210 nan 0.000 0.563 62 G N 5.112 113.912 108.800 -0.001 0.000 2.217 62 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.246 62 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.246 62 G C 0.333 175.217 174.900 -0.028 0.000 0.990 62 G CA -0.365 44.729 45.100 -0.009 0.000 0.627 62 G HN 0.569 nan 8.290 nan 0.000 0.522 63 E N 0.953 121.122 120.200 -0.052 0.000 2.374 63 E HA 0.357 4.705 4.350 -0.003 0.000 0.260 63 E C -0.671 175.867 176.600 -0.103 0.000 1.101 63 E CA -0.432 55.913 56.400 -0.091 0.000 0.907 63 E CB 0.971 30.583 29.700 -0.146 0.000 1.014 63 E HN 0.251 nan 8.360 nan 0.000 0.427 64 D N 1.779 122.112 120.400 -0.112 0.000 2.313 64 D HA 0.140 4.779 4.640 -0.003 0.000 0.239 64 D C -1.878 174.312 176.300 -0.183 0.000 1.142 64 D CA -2.267 51.685 54.000 -0.081 0.000 0.847 64 D CB 1.262 42.041 40.800 -0.035 0.000 1.082 64 D HN -0.046 nan 8.370 nan 0.000 0.480 65 P HA -0.033 nan 4.420 nan 0.000 0.228 65 P C 1.113 178.203 177.300 -0.350 0.000 1.151 65 P CA 0.509 63.355 63.100 -0.424 0.000 0.770 65 P CB -0.009 31.602 31.700 -0.148 0.000 0.786 66 F N -0.297 119.501 119.950 -0.253 0.000 2.365 66 F HA -0.042 4.484 4.527 -0.003 0.000 0.300 66 F C 1.175 176.831 175.800 -0.240 0.000 1.090 66 F CA 0.869 58.722 58.000 -0.245 0.000 1.408 66 F CB -0.809 38.090 39.000 -0.169 0.000 1.060 66 F HN -0.110 nan 8.300 nan 0.000 0.534 67 N N 0.255 118.907 118.700 -0.081 0.000 3.259 67 N HA 0.012 4.750 4.740 -0.003 0.000 0.308 67 N C 1.358 176.812 175.510 -0.093 0.000 1.334 67 N CA 0.411 53.419 53.050 -0.071 0.000 1.202 67 N CB -0.301 38.151 38.487 -0.058 0.000 1.485 67 N HN 0.248 nan 8.380 nan 0.000 0.549 68 T N -2.297 112.191 114.554 -0.111 0.000 2.821 68 T HA -0.062 4.286 4.350 -0.003 0.000 0.267 68 T C 1.473 176.296 174.700 0.205 0.000 1.046 68 T CA 0.823 62.940 62.100 0.029 0.000 1.139 68 T CB 0.224 69.063 68.868 -0.049 0.000 0.871 68 T HN 0.118 nan 8.240 nan 0.000 0.454 69 E N 1.835 122.123 120.200 0.146 0.000 2.047 69 E HA 0.012 4.360 4.350 -0.003 0.000 0.191 69 E C 2.678 179.411 176.600 0.221 0.000 0.987 69 E CA 1.379 57.891 56.400 0.187 0.000 0.799 69 E CB -0.698 29.075 29.700 0.121 0.000 0.752 69 E HN 0.651 nan 8.360 nan 0.000 0.449 70 A N 1.056 123.961 122.820 0.142 0.000 1.930 70 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 70 A C 2.325 179.991 177.584 0.138 0.000 1.175 70 A CA 0.999 53.110 52.037 0.124 0.000 0.627 70 A CB -0.585 18.450 19.000 0.059 0.000 0.815 70 A HN 0.159 nan 8.150 nan 0.000 0.443 71 I N -2.883 117.759 120.570 0.121 0.000 2.252 71 I HA -0.247 3.922 4.170 -0.003 0.000 0.245 71 I C 2.398 178.643 176.117 0.213 0.000 1.102 71 I CA 1.267 62.629 61.300 0.104 0.000 1.385 71 I CB -0.298 37.715 38.000 0.022 0.000 1.064 71 I HN 0.639 nan 8.210 nan 0.000 0.414 72 W N 1.967 123.366 121.300 0.166 0.000 2.333 72 W HA -0.295 4.365 4.660 -0.001 0.000 0.316 72 W C 2.655 179.295 176.519 0.202 0.000 1.215 72 W CA 2.082 59.552 57.345 0.209 0.000 1.278 72 W CB -0.001 29.602 29.460 0.239 0.000 1.154 72 W HN 0.063 nan 8.180 nan 0.000 0.486 73 E N 0.626 121.182 120.200 0.593 0.000 2.110 73 E HA -0.259 4.090 4.350 -0.003 0.000 0.193 73 E C 2.076 178.844 176.600 0.279 0.000 0.988 73 E CA 1.874 58.577 56.400 0.504 0.000 0.804 73 E CB -0.379 29.551 29.700 0.383 0.000 0.745 73 E HN 0.191 nan 8.360 nan 0.000 0.458 74 K N 0.007 120.498 120.400 0.152 0.000 2.026 74 K HA -0.134 4.185 4.320 -0.003 0.000 0.208 74 K C 2.107 178.672 176.600 -0.057 0.000 1.048 74 K CA 1.486 57.792 56.287 0.032 0.000 0.929 74 K CB -0.220 32.280 32.500 -0.000 0.000 0.713 74 K HN 0.215 nan 8.250 nan 0.000 0.439 75 L N 0.241 121.387 121.223 -0.129 0.000 2.131 75 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 75 L C 2.459 179.183 176.870 -0.242 0.000 1.092 75 L CA 0.755 55.384 54.840 -0.352 0.000 0.759 75 L CB -0.445 41.279 42.059 -0.557 0.000 0.903 75 L HN 0.205 nan 8.230 nan 0.000 0.435 76 F N 0.955 120.738 119.950 -0.279 0.000 2.113 76 F HA -0.152 4.374 4.527 -0.003 0.000 0.297 76 F C 2.342 178.043 175.800 -0.166 0.000 1.103 76 F CA 1.564 59.437 58.000 -0.212 0.000 1.248 76 F CB -0.012 39.005 39.000 0.027 0.000 0.999 76 F HN -0.134 nan 8.300 nan 0.000 0.475 77 K N -0.549 119.755 120.400 -0.161 0.000 2.367 77 K HA 0.130 4.449 4.320 -0.003 0.000 0.195 77 K C 1.302 177.781 176.600 -0.202 0.000 1.060 77 K CA 0.294 56.413 56.287 -0.279 0.000 1.022 77 K CB 0.321 32.750 32.500 -0.119 0.000 0.894 77 K HN 0.179 nan 8.250 nan 0.000 0.540 78 K N 0.606 120.925 120.400 -0.136 0.000 2.374 78 K HA 0.097 4.415 4.320 -0.003 0.000 0.202 78 K C 1.300 177.853 176.600 -0.079 0.000 1.040 78 K CA 0.449 56.680 56.287 -0.093 0.000 1.085 78 K CB 0.976 33.440 32.500 -0.060 0.000 0.873 78 K HN 0.139 nan 8.250 nan 0.000 0.539 79 T N -2.454 112.037 114.554 -0.105 0.000 3.081 79 T HA 0.087 4.436 4.350 -0.003 0.000 0.250 79 T C 1.136 175.812 174.700 -0.040 0.000 1.100 79 T CA -0.145 61.941 62.100 -0.024 0.000 1.038 79 T CB -0.318 68.556 68.868 0.010 0.000 0.962 79 T HN 0.138 nan 8.240 nan 0.000 0.516 80 F N 0.353 120.080 119.950 -0.372 0.000 2.555 80 F HA -0.369 4.157 4.527 -0.001 0.000 0.693 80 F C 0.776 176.158 175.800 -0.696 0.000 0.487 80 F CA 1.852 59.462 58.000 -0.650 0.000 0.748 80 F CB -1.453 36.972 39.000 -0.958 0.000 1.624 80 F HN 0.317 nan 8.300 nan 0.000 0.266 81 W N 0.691 122.019 121.300 0.048 0.000 2.519 81 W HA 0.203 4.861 4.660 -0.003 0.000 0.266 81 W C 2.380 178.793 176.519 -0.177 0.000 1.253 81 W CA 0.956 58.275 57.345 -0.042 0.000 1.274 81 W CB -1.171 28.307 29.460 0.029 0.000 1.114 81 W HN 0.391 nan 8.180 nan 0.000 0.596 82 G N 0.710 109.454 108.800 -0.094 0.000 2.469 82 G HA2 -0.308 3.651 3.960 -0.003 0.000 0.220 82 G HA3 -0.308 3.651 3.960 -0.003 0.000 0.220 82 G C 1.379 176.103 174.900 -0.293 0.000 1.136 82 G CA 0.983 45.960 45.100 -0.203 0.000 0.759 82 G HN 0.337 nan 8.290 nan 0.000 0.562 83 Q N -0.206 119.289 119.800 -0.507 0.000 2.435 83 Q HA 0.091 4.429 4.340 -0.003 0.000 0.207 83 Q C 2.610 178.438 176.000 -0.287 0.000 0.956 83 Q CA 0.566 56.016 55.803 -0.588 0.000 0.917 83 Q CB 0.076 28.387 28.738 -0.712 0.000 0.997 83 Q HN 0.468 nan 8.270 nan 0.000 0.497 84 G N -0.038 108.665 108.800 -0.161 0.000 2.603 84 G HA2 0.311 4.269 3.960 -0.003 0.000 0.214 84 G HA3 0.311 4.269 3.960 -0.003 0.000 0.214 84 G C 0.638 175.569 174.900 0.051 0.000 1.140 84 G CA 0.290 45.388 45.100 -0.003 0.000 0.800 84 G HN 0.490 nan 8.290 nan 0.000 0.533 85 G N -1.418 107.372 108.800 -0.016 0.000 2.782 85 G HA2 0.463 4.421 3.960 -0.003 0.000 0.228 85 G HA3 0.463 4.421 3.960 -0.003 0.000 0.228 85 G C 0.227 175.120 174.900 -0.012 0.000 1.372 85 G CA -0.022 45.074 45.100 -0.006 0.000 0.862 85 G HN 2.111 nan 8.290 nan 0.000 0.547 86 G N -3.294 105.584 108.800 0.131 0.000 2.339 86 G HA2 0.508 4.467 3.960 -0.003 0.000 0.381 86 G HA3 0.508 4.467 3.960 -0.003 0.000 0.381 86 G C 0.631 175.452 174.900 -0.131 0.000 1.400 86 G CA 0.603 45.758 45.100 0.092 0.000 1.002 86 G HN 1.755 nan 8.290 nan 0.000 0.633 87 T N 0.024 114.383 114.554 -0.325 0.000 2.597 87 T HA -0.188 4.160 4.350 -0.003 0.000 0.267 87 T C 2.567 177.030 174.700 -0.395 0.000 1.053 87 T CA 2.501 64.177 62.100 -0.706 0.000 1.165 87 T CB -0.354 68.350 68.868 -0.273 0.000 0.863 87 T HN 0.704 nan 8.240 nan 0.000 0.427 88 V N 1.504 121.277 119.914 -0.234 0.000 2.379 88 V HA -0.090 4.028 4.120 -0.003 0.000 0.245 88 V C 2.543 178.528 176.094 -0.182 0.000 1.044 88 V CA 0.969 63.151 62.300 -0.196 0.000 1.036 88 V CB -0.624 31.090 31.823 -0.182 0.000 0.664 88 V HN 0.400 nan 8.190 nan 0.000 0.453 89 I N -0.080 120.380 120.570 -0.184 0.000 2.118 89 I HA -0.256 3.913 4.170 -0.003 0.000 0.241 89 I C 2.417 178.436 176.117 -0.165 0.000 1.070 89 I CA 2.133 63.327 61.300 -0.177 0.000 1.327 89 I CB -1.274 36.558 38.000 -0.280 0.000 1.034 89 I HN 0.268 nan 8.210 nan 0.000 0.405 90 F N 1.361 121.289 119.950 -0.037 0.000 2.259 90 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 90 F C 2.900 178.697 175.800 -0.004 0.000 1.088 90 F CA 1.182 59.175 58.000 -0.013 0.000 1.358 90 F CB -0.423 38.597 39.000 0.034 0.000 1.040 90 F HN 0.141 nan 8.300 nan 0.000 0.505 91 S N 0.119 115.858 115.700 0.065 0.000 2.382 91 S HA -0.135 4.334 4.470 -0.003 0.000 0.228 91 S C 2.319 176.939 174.600 0.032 0.000 1.027 91 S CA 1.229 59.443 58.200 0.023 0.000 0.991 91 S CB -1.305 61.851 63.200 -0.073 0.000 0.823 91 S HN 0.354 nan 8.310 nan 0.000 0.469 92 G N 2.103 110.930 108.800 0.044 0.000 2.433 92 G HA2 -0.065 3.894 3.960 -0.003 0.000 0.216 92 G HA3 -0.065 3.894 3.960 -0.003 0.000 0.216 92 G C 1.467 176.612 174.900 0.407 0.000 1.186 92 G CA 1.011 46.193 45.100 0.138 0.000 0.779 92 G HN 0.574 nan 8.290 nan 0.000 0.543 93 I N 1.035 121.828 120.570 0.371 0.000 2.226 93 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 93 I C 3.028 179.269 176.117 0.207 0.000 1.100 93 I CA 1.180 62.581 61.300 0.168 0.000 1.374 93 I CB -0.384 37.502 38.000 -0.188 0.000 1.057 93 I HN 0.114 nan 8.210 nan 0.000 0.413 94 S N 0.991 116.818 115.700 0.210 0.000 2.353 94 S HA -0.189 4.280 4.470 -0.003 0.000 0.222 94 S C 2.296 176.944 174.600 0.081 0.000 1.035 94 S CA 1.519 59.836 58.200 0.194 0.000 1.025 94 S CB -0.425 62.875 63.200 0.167 0.000 0.902 94 S HN 0.560 nan 8.310 nan 0.000 0.440 95 A N 0.756 123.566 122.820 -0.017 0.000 1.902 95 A HA -0.011 4.308 4.320 -0.003 0.000 0.217 95 A C 1.918 179.360 177.584 -0.237 0.000 1.181 95 A CA 1.287 53.229 52.037 -0.159 0.000 0.623 95 A CB -0.949 17.881 19.000 -0.282 0.000 0.818 95 A HN 0.488 nan 8.150 nan 0.000 0.443 96 F N -0.136 119.720 119.950 -0.158 0.000 2.134 96 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 96 F C 2.182 177.452 175.800 -0.884 0.000 1.097 96 F CA 1.583 59.270 58.000 -0.522 0.000 1.264 96 F CB -0.331 38.432 39.000 -0.394 0.000 1.001 96 F HN 0.347 nan 8.300 nan 0.000 0.479 97 D N 0.637 120.987 120.400 -0.085 0.000 2.123 97 D HA -0.204 4.435 4.640 -0.003 0.000 0.196 97 D C 2.098 178.635 176.300 0.395 0.000 0.992 97 D CA 1.510 55.667 54.000 0.262 0.000 0.833 97 D CB -0.186 40.948 40.800 0.556 0.000 0.954 97 D HN 0.241 nan 8.370 nan 0.000 0.455 98 I N 0.490 121.196 120.570 0.227 0.000 2.163 98 I HA -0.289 3.880 4.170 -0.003 0.000 0.243 98 I C 2.512 178.817 176.117 0.314 0.000 1.085 98 I CA 1.210 62.672 61.300 0.269 0.000 1.347 98 I CB -0.406 37.576 38.000 -0.030 0.000 1.044 98 I HN 0.085 nan 8.210 nan 0.000 0.408 99 A N 0.694 123.569 122.820 0.092 0.000 1.933 99 A HA -0.190 4.129 4.320 -0.003 0.000 0.218 99 A C 2.217 179.935 177.584 0.224 0.000 1.175 99 A CA 1.435 53.541 52.037 0.116 0.000 0.628 99 A CB -1.089 17.938 19.000 0.045 0.000 0.814 99 A HN 0.409 nan 8.150 nan 0.000 0.444 100 F N -2.131 117.950 119.950 0.219 0.000 2.102 100 F HA -0.250 4.276 4.527 -0.003 0.000 0.298 100 F C 2.289 178.027 175.800 -0.104 0.000 1.105 100 F CA 0.754 58.774 58.000 0.033 0.000 1.239 100 F CB -0.476 38.506 39.000 -0.030 0.000 0.991 100 F HN 0.323 nan 8.300 nan 0.000 0.474 101 W N 0.830 122.256 121.300 0.211 0.000 2.363 101 W HA -0.197 4.461 4.660 -0.003 0.000 0.296 101 W C 2.180 178.646 176.519 -0.088 0.000 1.212 101 W CA 1.357 58.693 57.345 -0.015 0.000 1.260 101 W CB -0.684 28.725 29.460 -0.086 0.000 1.131 101 W HN -0.010 nan 8.180 nan 0.000 0.530 102 D N 0.445 120.985 120.400 0.232 0.000 2.104 102 D HA -0.202 4.436 4.640 -0.003 0.000 0.194 102 D C 1.908 178.233 176.300 0.041 0.000 0.994 102 D CA 1.677 55.744 54.000 0.111 0.000 0.830 102 D CB -0.415 40.480 40.800 0.158 0.000 0.959 102 D HN 0.098 nan 8.370 nan 0.000 0.452 103 I N 0.295 120.903 120.570 0.064 0.000 2.163 103 I HA -0.293 3.875 4.170 -0.003 0.000 0.243 103 I C 2.471 178.541 176.117 -0.079 0.000 1.085 103 I CA 1.238 62.552 61.300 0.022 0.000 1.347 103 I CB -0.208 37.846 38.000 0.090 0.000 1.044 103 I HN 0.021 nan 8.210 nan 0.000 0.408 104 K N 0.643 120.880 120.400 -0.272 0.000 2.032 104 K HA -0.150 4.169 4.320 -0.003 0.000 0.209 104 K C 2.214 178.729 176.600 -0.141 0.000 1.048 104 K CA 1.618 57.606 56.287 -0.498 0.000 0.927 104 K CB -0.630 31.393 32.500 -0.796 0.000 0.712 104 K HN 0.478 nan 8.250 nan 0.000 0.441 105 G N 1.961 110.703 108.800 -0.098 0.000 2.446 105 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.217 105 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.217 105 G C 1.346 176.225 174.900 -0.035 0.000 1.168 105 G CA 0.819 45.878 45.100 -0.069 0.000 0.771 105 G HN 0.236 nan 8.290 nan 0.000 0.551 106 K N 0.600 120.982 120.400 -0.030 0.000 2.057 106 K HA 0.062 4.381 4.320 -0.003 0.000 0.207 106 K C 2.951 179.560 176.600 0.015 0.000 1.049 106 K CA 0.929 57.204 56.287 -0.021 0.000 0.931 106 K CB -0.237 32.231 32.500 -0.052 0.000 0.714 106 K HN 0.264 nan 8.250 nan 0.000 0.440 107 A N 1.288 124.143 122.820 0.058 0.000 1.940 107 A HA -0.119 4.199 4.320 -0.003 0.000 0.219 107 A C 1.894 179.539 177.584 0.103 0.000 1.176 107 A CA 1.340 53.449 52.037 0.119 0.000 0.631 107 A CB -0.422 18.744 19.000 0.276 0.000 0.814 107 A HN 0.198 nan 8.150 nan 0.000 0.446 108 L N -1.478 119.804 121.223 0.099 0.000 2.607 108 L HA 0.155 4.494 4.340 -0.003 0.000 0.228 108 L C 0.599 177.483 176.870 0.024 0.000 1.123 108 L CA 0.094 54.977 54.840 0.071 0.000 0.890 108 L CB -0.325 41.791 42.059 0.095 0.000 1.103 108 L HN 0.466 nan 8.230 nan 0.000 0.468 109 N N 1.364 120.072 118.700 0.012 0.000 2.725 109 N HA -0.205 4.533 4.740 -0.003 0.000 0.251 109 N C -1.054 174.443 175.510 -0.021 0.000 1.031 109 N CA 0.675 53.723 53.050 -0.003 0.000 0.720 109 N CB -0.924 37.565 38.487 0.003 0.000 0.930 109 N HN 0.292 nan 8.380 nan 0.000 0.543 110 L N -0.317 120.880 121.223 -0.042 0.000 2.409 110 L HA 0.617 4.955 4.340 -0.003 0.000 0.262 110 L C -2.148 174.647 176.870 -0.126 0.000 0.992 110 L CA -1.907 52.879 54.840 -0.090 0.000 0.817 110 L CB 2.398 44.394 42.059 -0.104 0.000 1.350 110 L HN -0.079 nan 8.230 nan 0.000 0.411 111 P HA 0.032 nan 4.420 nan 0.000 0.269 111 P C 0.874 177.981 177.300 -0.322 0.000 1.209 111 P CA -0.208 62.799 63.100 -0.155 0.000 0.776 111 P CB 1.250 32.946 31.700 -0.008 0.000 0.876 112 V N 2.531 122.181 119.914 -0.440 0.000 2.392 112 V HA -0.292 3.826 4.120 -0.003 0.000 0.249 112 V C 2.364 178.257 176.094 -0.336 0.000 1.059 112 V CA 2.447 64.456 62.300 -0.486 0.000 1.051 112 V CB -1.857 29.461 31.823 -0.842 0.000 0.658 112 V HN 0.634 nan 8.190 nan 0.000 0.455 113 Y N 0.839 121.136 120.300 -0.005 0.000 2.256 113 Y HA -0.167 4.382 4.550 -0.003 0.000 0.288 113 Y C 2.180 178.044 175.900 -0.061 0.000 1.155 113 Y CA 1.288 59.373 58.100 -0.026 0.000 1.203 113 Y CB -0.754 37.720 38.460 0.024 0.000 0.980 113 Y HN 0.073 nan 8.280 nan 0.000 0.530 114 K N 0.871 120.860 120.400 -0.684 0.000 2.211 114 K HA -0.003 4.316 4.320 -0.003 0.000 0.203 114 K C 1.760 178.266 176.600 -0.157 0.000 1.050 114 K CA 1.212 57.255 56.287 -0.406 0.000 0.945 114 K CB -0.204 32.027 32.500 -0.448 0.000 0.732 114 K HN 0.500 nan 8.250 nan 0.000 0.451 115 L N 0.267 121.412 121.223 -0.130 0.000 2.529 115 L HA 0.073 4.412 4.340 -0.003 0.000 0.223 115 L C 1.706 178.584 176.870 0.012 0.000 1.113 115 L CA 0.154 55.011 54.840 0.028 0.000 0.861 115 L CB 0.008 42.167 42.059 0.167 0.000 1.012 115 L HN 0.012 nan 8.230 nan 0.000 0.461 116 L N -0.500 120.636 121.223 -0.146 0.000 2.607 116 L HA 0.295 4.633 4.340 -0.003 0.000 0.228 116 L C 1.226 178.055 176.870 -0.067 0.000 1.123 116 L CA 0.535 55.250 54.840 -0.208 0.000 0.890 116 L CB 0.187 42.050 42.059 -0.327 0.000 1.103 116 L HN 0.396 nan 8.230 nan 0.000 0.468 117 G N -0.879 107.911 108.800 -0.016 0.000 2.205 117 G HA2 0.044 4.003 3.960 -0.003 0.000 0.180 117 G HA3 0.044 4.003 3.960 -0.003 0.000 0.180 117 G C 0.537 175.461 174.900 0.039 0.000 1.004 117 G CA -0.294 44.813 45.100 0.013 0.000 0.670 117 G HN 0.719 nan 8.290 nan 0.000 0.496 118 G N -0.596 108.254 108.800 0.082 0.000 2.660 118 G HA2 0.059 4.017 3.960 -0.003 0.000 0.247 118 G HA3 0.059 4.017 3.960 -0.003 0.000 0.247 118 G C -0.286 174.722 174.900 0.180 0.000 1.328 118 G CA -0.003 45.201 45.100 0.173 0.000 0.884 118 G HN 0.798 nan 8.290 nan 0.000 0.531 119 K N 0.406 120.883 120.400 0.128 0.000 2.218 119 K HA 0.322 4.641 4.320 -0.003 0.000 0.276 119 K C 0.883 177.458 176.600 -0.041 0.000 1.022 119 K CA -0.457 55.798 56.287 -0.053 0.000 0.946 119 K CB 0.628 33.045 32.500 -0.137 0.000 1.000 119 K HN 0.484 nan 8.250 nan 0.000 0.468 120 N N 2.778 121.434 118.700 -0.073 0.000 2.205 120 N HA 0.018 4.756 4.740 -0.003 0.000 0.201 120 N C -0.425 175.059 175.510 -0.043 0.000 1.128 120 N CA 0.212 53.237 53.050 -0.042 0.000 0.867 120 N CB 0.590 39.059 38.487 -0.030 0.000 0.996 120 N HN 0.566 nan 8.380 nan 0.000 0.503 121 R N -0.904 119.545 120.500 -0.085 0.000 2.728 121 R HA 0.280 4.619 4.340 -0.003 0.000 0.274 121 R C -0.538 175.689 176.300 -0.121 0.000 1.032 121 R CA -0.631 55.425 56.100 -0.074 0.000 0.866 121 R CB 0.691 30.960 30.300 -0.051 0.000 1.263 121 R HN -0.310 nan 8.270 nan 0.000 0.475 122 E N 0.590 120.735 120.200 -0.092 0.000 2.318 122 E HA 0.038 4.386 4.350 -0.003 0.000 0.193 122 E C -0.274 176.246 176.600 -0.134 0.000 0.998 122 E CA 1.244 57.578 56.400 -0.110 0.000 0.859 122 E CB 0.134 29.793 29.700 -0.068 0.000 0.812 122 E HN 0.658 nan 8.360 nan 0.000 0.492 123 D N -1.144 119.186 120.400 -0.117 0.000 2.692 123 D HA 0.261 4.899 4.640 -0.003 0.000 0.303 123 D C -0.799 175.443 176.300 -0.096 0.000 1.278 123 D CA -0.690 53.240 54.000 -0.117 0.000 0.852 123 D CB 0.781 41.538 40.800 -0.072 0.000 1.375 123 D HN -0.145 nan 8.370 nan 0.000 0.453 124 L N 0.132 121.319 121.223 -0.061 0.000 2.356 124 L HA 0.517 4.856 4.340 -0.003 0.000 0.277 124 L C 0.541 177.531 176.870 0.201 0.000 0.996 124 L CA -1.059 53.803 54.840 0.036 0.000 0.822 124 L CB 2.058 44.039 42.059 -0.129 0.000 1.256 124 L HN 0.364 nan 8.230 nan 0.000 0.413 125 R N 2.042 122.740 120.500 0.331 0.000 2.585 125 R HA 0.380 4.718 4.340 -0.003 0.000 0.275 125 R C -1.143 175.363 176.300 0.344 0.000 1.018 125 R CA -0.087 56.172 56.100 0.265 0.000 1.072 125 R CB 0.693 31.133 30.300 0.233 0.000 0.953 125 R HN 0.456 nan 8.270 nan 0.000 0.419 126 V N 5.587 125.658 119.914 0.262 0.000 2.680 126 V HA 0.340 4.458 4.120 -0.003 0.000 0.309 126 V C -0.997 175.316 176.094 0.365 0.000 1.052 126 V CA -0.853 61.652 62.300 0.341 0.000 0.908 126 V CB 1.474 33.470 31.823 0.289 0.000 1.001 126 V HN 0.773 nan 8.190 nan 0.000 0.431 127 Y N 1.843 122.286 120.300 0.238 0.000 2.487 127 Y HA 0.889 5.438 4.550 -0.003 0.000 0.337 127 Y C 0.080 175.895 175.900 -0.141 0.000 1.076 127 Y CA -1.473 56.648 58.100 0.035 0.000 1.115 127 Y CB 1.397 39.816 38.460 -0.069 0.000 1.235 127 Y HN 0.713 nan 8.280 nan 0.000 0.468 128 A N 2.858 125.442 122.820 -0.393 0.000 2.310 128 A HA 0.466 4.785 4.320 -0.003 0.000 0.300 128 A C -0.064 177.300 177.584 -0.367 0.000 1.269 128 A CA -0.351 51.087 52.037 -0.999 0.000 0.909 128 A CB -0.308 17.407 19.000 -2.142 0.000 1.144 128 A HN 0.747 nan 8.150 nan 0.000 0.540 129 S N 2.360 118.020 115.700 -0.067 0.000 2.489 129 S HA 0.470 4.938 4.470 -0.003 0.000 0.291 129 S C -0.339 174.245 174.600 -0.027 0.000 1.151 129 S CA -0.259 57.979 58.200 0.064 0.000 1.082 129 S CB 0.187 63.394 63.200 0.011 0.000 1.019 129 S HN 0.770 nan 8.310 nan 0.000 0.492 130 Q N 2.876 122.655 119.800 -0.034 0.000 2.451 130 Q HA -0.128 4.211 4.340 -0.003 0.000 0.292 130 Q C 0.606 176.605 176.000 -0.001 0.000 1.390 130 Q CA 0.409 56.193 55.803 -0.032 0.000 0.753 130 Q CB -2.471 26.281 28.738 0.024 0.000 1.128 130 Q HN 0.839 nan 8.270 nan 0.000 0.402 131 L N 0.098 121.299 121.223 -0.037 0.000 2.187 131 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 131 L C 2.606 179.370 176.870 -0.176 0.000 1.100 131 L CA 1.986 56.798 54.840 -0.046 0.000 0.765 131 L CB -0.511 41.495 42.059 -0.089 0.000 0.904 131 L HN 0.479 nan 8.230 nan 0.000 0.437 132 Q N 0.149 119.790 119.800 -0.264 0.000 2.364 132 Q HA -0.190 4.148 4.340 -0.003 0.000 0.209 132 Q C 1.299 177.017 176.000 -0.471 0.000 0.977 132 Q CA 1.631 57.166 55.803 -0.447 0.000 0.885 132 Q CB -0.372 28.228 28.738 -0.231 0.000 0.941 132 Q HN 0.436 nan 8.270 nan 0.000 0.464 133 F N 1.028 120.946 119.950 -0.054 0.000 2.693 133 F HA 0.481 5.006 4.527 -0.002 0.000 0.303 133 F C 1.162 176.930 175.800 -0.053 0.000 1.097 133 F CA 0.150 58.123 58.000 -0.045 0.000 1.330 133 F CB 0.192 39.211 39.000 0.032 0.000 1.067 133 F HN 0.195 nan 8.300 nan 0.000 0.565 134 G N 0.063 108.897 108.800 0.057 0.000 2.777 134 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.686 134 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.686 134 G C -0.880 174.112 174.900 0.154 0.000 1.177 134 G CA -1.014 44.120 45.100 0.056 0.000 0.775 134 G HN 0.321 nan 8.290 nan 0.000 0.613 135 W N 2.957 124.223 121.300 -0.057 0.000 2.288 135 W HA 0.542 5.200 4.660 -0.002 0.000 0.325 135 W C 0.598 177.106 176.519 -0.018 0.000 1.019 135 W CA -0.325 56.991 57.345 -0.048 0.000 1.403 135 W CB 0.871 30.288 29.460 -0.071 0.000 1.226 135 W HN 1.419 nan 8.180 nan 0.000 0.391 136 G N 4.864 113.396 108.800 -0.448 0.000 5.542 136 G HA2 -0.115 3.844 3.960 -0.003 0.000 0.207 136 G HA3 -0.115 3.844 3.960 -0.003 0.000 0.207 136 G C 0.737 175.474 174.900 -0.272 0.000 0.764 136 G CA -0.330 44.569 45.100 -0.335 0.000 0.692 136 G HN 0.453 nan 8.290 nan 0.000 0.330 137 K N 0.743 121.022 120.400 -0.203 0.000 2.167 137 K HA 0.056 4.375 4.320 -0.003 0.000 0.203 137 K C 0.148 176.703 176.600 -0.075 0.000 1.052 137 K CA 0.572 56.781 56.287 -0.131 0.000 0.956 137 K CB 0.277 32.717 32.500 -0.100 0.000 0.735 137 K HN 0.384 nan 8.250 nan 0.000 0.451 138 E N 1.211 121.376 120.200 -0.058 0.000 2.171 138 E HA 0.113 4.461 4.350 -0.003 0.000 0.271 138 E C -1.201 175.388 176.600 -0.019 0.000 0.916 138 E CA -0.693 55.688 56.400 -0.032 0.000 0.774 138 E CB 1.392 31.080 29.700 -0.021 0.000 1.128 138 E HN 0.074 nan 8.360 nan 0.000 0.403 139 R N 4.351 124.844 120.500 -0.012 0.000 2.248 139 R HA 0.203 4.541 4.340 -0.003 0.000 0.328 139 R C -0.788 175.525 176.300 0.022 0.000 1.067 139 R CA 0.072 56.176 56.100 0.007 0.000 0.924 139 R CB 0.454 30.729 30.300 -0.040 0.000 1.013 139 R HN 0.368 nan 8.270 nan 0.000 0.454 140 K N 2.519 122.956 120.400 0.063 0.000 2.571 140 K HA 0.150 4.469 4.320 -0.003 0.000 0.252 140 K C -1.266 175.362 176.600 0.047 0.000 0.956 140 K CA -0.517 55.799 56.287 0.048 0.000 0.822 140 K CB 2.106 34.612 32.500 0.010 0.000 1.286 140 K HN 0.564 nan 8.250 nan 0.000 0.439 141 S N 3.056 118.775 115.700 0.032 0.000 2.549 141 S HA 0.168 4.636 4.470 -0.003 0.000 0.283 141 S C -0.266 174.198 174.600 -0.227 0.000 1.320 141 S CA -0.229 57.874 58.200 -0.162 0.000 1.058 141 S CB 0.458 63.480 63.200 -0.296 0.000 0.882 141 S HN 0.275 nan 8.310 nan 0.000 0.498 142 K N 1.640 121.829 120.400 -0.352 0.000 2.123 142 K HA 0.491 4.810 4.320 -0.003 0.000 0.259 142 K C 1.040 177.628 176.600 -0.020 0.000 0.960 142 K CA -0.553 55.568 56.287 -0.278 0.000 0.872 142 K CB 1.540 33.666 32.500 -0.623 0.000 1.079 142 K HN 0.722 nan 8.250 nan 0.000 0.440 143 G N 1.516 110.379 108.800 0.104 0.000 2.884 143 G HA2 0.020 3.979 3.960 -0.003 0.000 0.198 143 G HA3 0.020 3.979 3.960 -0.003 0.000 0.198 143 G C 0.193 175.226 174.900 0.221 0.000 1.083 143 G CA -0.093 45.121 45.100 0.189 0.000 0.740 143 G HN 0.252 nan 8.290 nan 0.000 0.690 144 R N 1.229 121.830 120.500 0.168 0.000 2.490 144 R HA 0.217 4.555 4.340 -0.003 0.000 0.278 144 R C 1.322 177.746 176.300 0.207 0.000 1.069 144 R CA -0.183 55.996 56.100 0.131 0.000 1.080 144 R CB 1.463 31.808 30.300 0.076 0.000 1.030 144 R HN 0.485 nan 8.270 nan 0.000 0.491 145 K N 1.732 122.199 120.400 0.112 0.000 2.209 145 K HA -0.150 4.168 4.320 -0.003 0.000 0.204 145 K C 0.973 177.650 176.600 0.129 0.000 1.048 145 K CA 1.342 57.683 56.287 0.089 0.000 0.940 145 K CB 0.141 32.630 32.500 -0.018 0.000 0.729 145 K HN 0.485 nan 8.250 nan 0.000 0.451 146 E N 1.970 122.223 120.200 0.088 0.000 2.150 146 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 146 E C 1.611 178.249 176.600 0.062 0.000 0.985 146 E CA 1.136 57.572 56.400 0.060 0.000 0.814 146 E CB -0.278 29.443 29.700 0.035 0.000 0.752 146 E HN 0.590 nan 8.360 nan 0.000 0.466 147 E N 0.249 120.493 120.200 0.073 0.000 2.110 147 E HA -0.148 4.201 4.350 -0.003 0.000 0.193 147 E C 1.872 178.435 176.600 -0.061 0.000 0.988 147 E CA 0.966 57.363 56.400 -0.005 0.000 0.804 147 E CB -0.289 29.380 29.700 -0.052 0.000 0.745 147 E HN 0.341 nan 8.360 nan 0.000 0.458 148 Y N 0.711 120.990 120.300 -0.034 0.000 2.145 148 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 148 Y C 2.522 178.390 175.900 -0.053 0.000 1.145 148 Y CA 1.035 59.106 58.100 -0.049 0.000 1.148 148 Y CB -0.380 38.044 38.460 -0.059 0.000 0.981 148 Y HN 0.049 nan 8.280 nan 0.000 0.507 149 A N 0.305 123.187 122.820 0.104 0.000 1.883 149 A HA -0.276 4.043 4.320 -0.003 0.000 0.217 149 A C 2.000 179.588 177.584 0.006 0.000 1.186 149 A CA 2.159 54.214 52.037 0.029 0.000 0.624 149 A CB -0.755 18.256 19.000 0.018 0.000 0.822 149 A HN 0.547 nan 8.150 nan 0.000 0.444 150 E N -0.563 119.641 120.200 0.007 0.000 2.077 150 E HA -0.186 4.163 4.350 -0.003 0.000 0.193 150 E C 2.073 178.674 176.600 0.002 0.000 0.989 150 E CA 1.252 57.654 56.400 0.003 0.000 0.800 150 E CB -0.104 29.597 29.700 0.002 0.000 0.746 150 E HN 0.523 nan 8.360 nan 0.000 0.452 151 E N 0.364 120.553 120.200 -0.018 0.000 2.106 151 E HA -0.142 4.206 4.350 -0.003 0.000 0.192 151 E C 2.033 178.614 176.600 -0.031 0.000 0.984 151 E CA 0.988 57.389 56.400 0.003 0.000 0.806 151 E CB -0.317 29.359 29.700 -0.041 0.000 0.750 151 E HN 0.259 nan 8.360 nan 0.000 0.458 152 A N 1.331 124.111 122.820 -0.065 0.000 1.902 152 A HA -0.149 4.170 4.320 -0.003 0.000 0.217 152 A C 2.401 179.930 177.584 -0.092 0.000 1.181 152 A CA 1.185 53.154 52.037 -0.112 0.000 0.623 152 A CB -0.779 18.169 19.000 -0.086 0.000 0.818 152 A HN 0.198 nan 8.150 nan 0.000 0.443 153 L N -0.798 120.401 121.223 -0.040 0.000 2.083 153 L HA -0.224 4.115 4.340 -0.003 0.000 0.209 153 L C 2.561 179.439 176.870 0.014 0.000 1.083 153 L CA 1.721 56.552 54.840 -0.015 0.000 0.752 153 L CB -0.446 41.613 42.059 -0.001 0.000 0.899 153 L HN 0.378 nan 8.230 nan 0.000 0.433 154 K N -0.003 120.423 120.400 0.043 0.000 2.097 154 K HA -0.162 4.157 4.320 -0.003 0.000 0.206 154 K C 2.246 178.937 176.600 0.152 0.000 1.049 154 K CA 1.387 57.754 56.287 0.133 0.000 0.933 154 K CB -0.251 32.379 32.500 0.216 0.000 0.717 154 K HN 0.305 nan 8.250 nan 0.000 0.442 155 A N 0.951 123.717 122.820 -0.089 0.000 1.873 155 A HA -0.109 4.210 4.320 -0.003 0.000 0.215 155 A C 2.367 179.968 177.584 0.029 0.000 1.186 155 A CA 1.318 53.160 52.037 -0.324 0.000 0.616 155 A CB -0.662 17.836 19.000 -0.837 0.000 0.823 155 A HN 0.064 nan 8.150 nan 0.000 0.442 156 V N 0.088 119.990 119.914 -0.020 0.000 2.392 156 V HA -0.271 3.848 4.120 -0.003 0.000 0.249 156 V C 3.010 179.127 176.094 0.039 0.000 1.059 156 V CA 1.888 64.196 62.300 0.013 0.000 1.051 156 V CB -1.242 30.569 31.823 -0.021 0.000 0.658 156 V HN 0.611 nan 8.190 nan 0.000 0.455 157 A N -0.425 122.429 122.820 0.056 0.000 2.019 157 A HA -0.222 4.097 4.320 -0.003 0.000 0.219 157 A C 2.066 179.696 177.584 0.078 0.000 1.164 157 A CA 1.677 53.751 52.037 0.061 0.000 0.644 157 A CB -0.402 18.640 19.000 0.071 0.000 0.805 157 A HN 0.657 nan 8.150 nan 0.000 0.449 158 E N -1.698 118.588 120.200 0.143 0.000 2.502 158 E HA 0.257 4.606 4.350 -0.003 0.000 0.194 158 E C 1.061 177.629 176.600 -0.053 0.000 1.062 158 E CA 0.278 56.753 56.400 0.125 0.000 0.867 158 E CB -0.043 29.865 29.700 0.347 0.000 0.888 158 E HN 0.740 nan 8.360 nan 0.000 0.510 159 G N 0.783 109.555 108.800 -0.048 0.000 2.159 159 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.227 159 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.227 159 G C -0.269 174.513 174.900 -0.197 0.000 0.986 159 G CA -0.457 44.564 45.100 -0.133 0.000 0.651 159 G HN 0.207 nan 8.290 nan 0.000 0.523 160 Y N 1.561 121.817 120.300 -0.074 0.000 2.425 160 Y HA 0.388 4.936 4.550 -0.003 0.000 0.331 160 Y C 1.329 177.162 175.900 -0.112 0.000 1.157 160 Y CA 0.293 58.331 58.100 -0.104 0.000 1.372 160 Y CB 0.883 39.236 38.460 -0.178 0.000 1.253 160 Y HN 0.252 nan 8.280 nan 0.000 0.536 161 D N 0.381 120.803 120.400 0.037 0.000 2.501 161 D HA 0.425 5.064 4.640 -0.003 0.000 0.226 161 D C -0.479 175.758 176.300 -0.105 0.000 1.198 161 D CA -0.153 53.822 54.000 -0.041 0.000 0.830 161 D CB 0.047 40.813 40.800 -0.056 0.000 1.014 161 D HN 0.438 nan 8.370 nan 0.000 0.496 162 A N -0.091 122.681 122.820 -0.080 0.000 2.566 162 A HA 0.647 4.965 4.320 -0.003 0.000 0.297 162 A C -0.975 176.509 177.584 -0.166 0.000 1.059 162 A CA -0.511 51.412 52.037 -0.191 0.000 0.691 162 A CB 1.674 20.537 19.000 -0.228 0.000 1.282 162 A HN 0.472 nan 8.150 nan 0.000 0.401 163 V N -1.058 118.700 119.914 -0.260 0.000 3.040 163 V HA 0.899 5.017 4.120 -0.003 0.000 0.312 163 V C -0.633 175.268 176.094 -0.321 0.000 1.115 163 V CA -0.915 61.224 62.300 -0.269 0.000 0.998 163 V CB 1.850 33.509 31.823 -0.273 0.000 1.042 163 V HN 1.100 nan 8.190 nan 0.000 0.433 164 K N 1.422 121.680 120.400 -0.236 0.000 2.378 164 K HA 0.848 5.167 4.320 -0.003 0.000 0.252 164 K C -2.056 174.470 176.600 -0.123 0.000 0.931 164 K CA -0.711 55.427 56.287 -0.248 0.000 0.794 164 K CB 2.393 34.728 32.500 -0.275 0.000 1.181 164 K HN 0.896 nan 8.250 nan 0.000 0.425 165 V N 2.798 122.655 119.914 -0.094 0.000 2.888 165 V HA 0.317 4.435 4.120 -0.003 0.000 0.309 165 V C -1.807 174.293 176.094 0.011 0.000 1.114 165 V CA -0.726 61.562 62.300 -0.020 0.000 0.940 165 V CB 2.014 33.861 31.823 0.040 0.000 1.021 165 V HN 0.937 nan 8.190 nan 0.000 0.426 166 D N 4.103 124.524 120.400 0.035 0.000 2.359 166 D HA 0.281 4.919 4.640 -0.003 0.000 0.230 166 D C 0.707 177.083 176.300 0.127 0.000 1.118 166 D CA 0.189 54.235 54.000 0.076 0.000 0.844 166 D CB 1.798 42.672 40.800 0.124 0.000 1.059 166 D HN 0.531 nan 8.370 nan 0.000 0.493 167 V N 2.131 122.083 119.914 0.064 0.000 3.650 167 V HA 0.180 4.298 4.120 -0.003 0.000 0.271 167 V C 1.530 177.555 176.094 -0.115 0.000 1.281 167 V CA 0.253 62.521 62.300 -0.054 0.000 1.120 167 V CB -0.361 31.420 31.823 -0.071 0.000 0.856 167 V HN 0.477 nan 8.190 nan 0.000 0.443 168 L N 0.273 121.435 121.223 -0.102 0.000 2.515 168 L HA 0.441 4.780 4.340 -0.003 0.000 0.223 168 L C 2.745 179.565 176.870 -0.082 0.000 1.079 168 L CA 0.860 55.593 54.840 -0.177 0.000 0.857 168 L CB -0.333 41.553 42.059 -0.288 0.000 1.050 168 L HN 0.312 nan 8.230 nan 0.000 0.476 169 A N -0.505 122.303 122.820 -0.020 0.000 1.930 169 A HA -0.103 4.215 4.320 -0.003 0.000 0.217 169 A C 0.406 177.801 177.584 -0.315 0.000 1.175 169 A CA 1.064 53.011 52.037 -0.150 0.000 0.627 169 A CB -0.550 18.364 19.000 -0.143 0.000 0.815 169 A HN 0.394 nan 8.150 nan 0.000 0.443 170 H N -0.251 118.844 119.070 0.042 0.000 2.492 170 H HA 0.425 4.979 4.556 -0.003 0.000 0.345 170 H C -0.340 175.007 175.328 0.031 0.000 1.136 170 H CA -0.617 55.464 56.048 0.056 0.000 1.202 170 H CB 1.087 30.913 29.762 0.107 0.000 1.524 170 H HN 0.464 nan 8.280 nan 0.000 0.506 171 D N 0.901 121.384 120.400 0.138 0.000 2.380 171 D HA 0.006 4.645 4.640 -0.003 0.000 0.254 171 D C 0.883 177.243 176.300 0.100 0.000 1.288 171 D CA -0.551 53.499 54.000 0.083 0.000 1.008 171 D CB 0.771 41.607 40.800 0.059 0.000 1.099 171 D HN 0.464 nan 8.370 nan 0.000 0.537 172 R N -1.058 119.481 120.500 0.064 0.000 2.316 172 R HA 0.013 4.352 4.340 -0.003 0.000 0.202 172 R C 0.723 177.066 176.300 0.071 0.000 1.029 172 R CA 0.630 56.769 56.100 0.064 0.000 1.018 172 R CB -0.454 29.869 30.300 0.038 0.000 0.888 172 R HN 0.526 nan 8.270 nan 0.000 0.471 173 N N -0.700 118.043 118.700 0.072 0.000 2.280 173 N HA 0.068 4.806 4.740 -0.003 0.000 0.192 173 N C 0.497 176.050 175.510 0.072 0.000 1.109 173 N CA 0.347 53.435 53.050 0.063 0.000 0.855 173 N CB 1.238 39.757 38.487 0.052 0.000 0.974 173 N HN 0.189 nan 8.380 nan 0.000 0.482 174 G N 0.672 109.533 108.800 0.102 0.000 2.147 174 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.244 174 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.244 174 G C -0.087 174.917 174.900 0.175 0.000 1.005 174 G CA 0.278 45.428 45.100 0.084 0.000 0.713 174 G HN 0.348 nan 8.290 nan 0.000 0.515 175 S N -1.252 114.569 115.700 0.202 0.000 2.509 175 S HA 0.654 5.123 4.470 -0.003 0.000 0.297 175 S C 1.473 176.183 174.600 0.185 0.000 1.118 175 S CA -0.570 57.749 58.200 0.198 0.000 1.074 175 S CB 1.027 64.292 63.200 0.108 0.000 1.038 175 S HN 0.348 nan 8.310 nan 0.000 0.498 176 R N 1.239 121.822 120.500 0.138 0.000 2.276 176 R HA 0.123 4.462 4.340 -0.003 0.000 0.196 176 R C -0.092 176.209 176.300 0.002 0.000 0.961 176 R CA 0.064 56.160 56.100 -0.005 0.000 1.024 176 R CB 0.016 30.288 30.300 -0.047 0.000 0.940 176 R HN 0.562 nan 8.270 nan 0.000 0.480 177 E N 0.505 120.726 120.200 0.036 0.000 2.417 177 E HA 0.024 4.372 4.350 -0.003 0.000 0.261 177 E C 0.804 177.418 176.600 0.024 0.000 1.000 177 E CA 1.100 57.517 56.400 0.028 0.000 0.919 177 E CB 0.378 30.098 29.700 0.034 0.000 0.955 177 E HN 0.378 nan 8.360 nan 0.000 0.455 178 G N 2.822 111.635 108.800 0.021 0.000 2.168 178 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.263 178 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.263 178 G C 0.058 174.983 174.900 0.043 0.000 0.977 178 G CA 0.241 45.357 45.100 0.026 0.000 0.659 178 G HN 0.494 nan 8.290 nan 0.000 0.533 179 V N 0.741 120.672 119.914 0.029 0.000 2.432 179 V HA 0.667 4.785 4.120 -0.003 0.000 0.271 179 V C -0.122 176.016 176.094 0.073 0.000 1.046 179 V CA -0.241 62.069 62.300 0.017 0.000 0.945 179 V CB 1.115 32.902 31.823 -0.060 0.000 0.992 179 V HN 0.373 nan 8.190 nan 0.000 0.471 180 F N 5.509 125.417 119.950 -0.069 0.000 2.561 180 F HA 0.624 5.149 4.527 -0.003 0.000 0.313 180 F C -0.091 175.684 175.800 -0.041 0.000 1.126 180 F CA -0.672 57.294 58.000 -0.056 0.000 0.918 180 F CB 1.844 40.824 39.000 -0.034 0.000 1.199 180 F HN 0.296 nan 8.300 nan 0.000 0.444 181 L N 4.401 125.228 121.223 -0.660 0.000 3.298 181 L HA 0.315 4.654 4.340 -0.003 0.000 0.296 181 L C -0.483 176.147 176.870 -0.399 0.000 1.237 181 L CA -0.025 54.596 54.840 -0.364 0.000 1.038 181 L CB 0.636 42.569 42.059 -0.211 0.000 1.423 181 L HN 0.526 nan 8.230 nan 0.000 0.605 182 E N 0.548 120.312 120.200 -0.726 0.000 2.277 182 E HA 0.590 4.938 4.350 -0.003 0.000 0.274 182 E C 0.499 177.064 176.600 -0.059 0.000 1.022 182 E CA 0.093 56.281 56.400 -0.353 0.000 0.853 182 E CB 1.473 30.948 29.700 -0.374 0.000 1.086 182 E HN 0.147 nan 8.360 nan 0.000 0.397 183 G N 2.774 111.578 108.800 0.007 0.000 2.828 183 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.463 183 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.463 183 G C -2.673 172.259 174.900 0.054 0.000 1.394 183 G CA -1.306 43.831 45.100 0.061 0.000 0.862 183 G HN 0.411 nan 8.290 nan 0.000 0.540 184 P HA 0.359 nan 4.420 nan 0.000 0.265 184 P C 0.266 177.601 177.300 0.059 0.000 1.193 184 P CA 0.011 63.145 63.100 0.057 0.000 0.765 184 P CB 0.396 32.127 31.700 0.053 0.000 0.823 185 L N 5.674 126.928 121.223 0.052 0.000 2.343 185 L HA 0.439 4.777 4.340 -0.003 0.000 0.275 185 L C -1.895 175.002 176.870 0.045 0.000 1.056 185 L CA -2.335 52.530 54.840 0.043 0.000 0.804 185 L CB 0.745 42.819 42.059 0.026 0.000 1.203 185 L HN 0.198 nan 8.230 nan 0.000 0.440 186 P HA -0.010 nan 4.420 nan 0.000 0.267 186 P C 0.578 177.899 177.300 0.035 0.000 1.200 186 P CA 0.061 63.182 63.100 0.035 0.000 0.772 186 P CB 0.820 32.538 31.700 0.030 0.000 0.855 187 S N 1.709 117.431 115.700 0.036 0.000 2.380 187 S HA -0.270 4.198 4.470 -0.003 0.000 0.229 187 S C 1.785 176.407 174.600 0.037 0.000 1.043 187 S CA 1.990 60.215 58.200 0.040 0.000 1.038 187 S CB -0.497 62.724 63.200 0.034 0.000 0.872 187 S HN 0.545 nan 8.310 nan 0.000 0.456 188 E N 0.267 120.483 120.200 0.026 0.000 2.150 188 E HA -0.053 4.295 4.350 -0.003 0.000 0.193 188 E C 2.080 178.686 176.600 0.009 0.000 0.985 188 E CA 1.733 58.144 56.400 0.019 0.000 0.814 188 E CB -0.703 29.006 29.700 0.015 0.000 0.752 188 E HN 0.585 nan 8.360 nan 0.000 0.466 189 T N 1.187 115.742 114.554 0.001 0.000 2.777 189 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 189 T C 1.719 176.393 174.700 -0.044 0.000 1.040 189 T CA 1.163 63.243 62.100 -0.034 0.000 1.141 189 T CB -0.133 68.709 68.868 -0.044 0.000 0.868 189 T HN 0.113 nan 8.240 nan 0.000 0.444 190 I N 1.477 122.062 120.570 0.024 0.000 2.151 190 I HA -0.182 3.986 4.170 -0.003 0.000 0.243 190 I C 2.446 178.656 176.117 0.155 0.000 1.080 190 I CA 1.606 62.989 61.300 0.138 0.000 1.339 190 I CB -1.016 37.085 38.000 0.169 0.000 1.039 190 I HN 0.274 nan 8.210 nan 0.000 0.409 191 K N 1.023 121.473 120.400 0.083 0.000 2.032 191 K HA -0.174 4.144 4.320 -0.003 0.000 0.209 191 K C 2.207 178.827 176.600 0.033 0.000 1.048 191 K CA 1.424 57.748 56.287 0.062 0.000 0.927 191 K CB -0.127 32.396 32.500 0.037 0.000 0.712 191 K HN 0.196 nan 8.250 nan 0.000 0.441 192 I N 0.354 120.924 120.570 -0.001 0.000 2.151 192 I HA -0.274 3.894 4.170 -0.003 0.000 0.243 192 I C 2.431 178.504 176.117 -0.074 0.000 1.080 192 I CA 1.628 62.899 61.300 -0.048 0.000 1.339 192 I CB -0.696 37.269 38.000 -0.059 0.000 1.039 192 I HN 0.421 nan 8.210 nan 0.000 0.409 193 G N 0.292 109.071 108.800 -0.035 0.000 2.421 193 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.216 193 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.216 193 G C 1.706 176.729 174.900 0.205 0.000 1.171 193 G CA 0.956 46.094 45.100 0.065 0.000 0.775 193 G HN 0.246 nan 8.290 nan 0.000 0.543 194 V N 2.091 122.145 119.914 0.232 0.000 2.295 194 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 194 V C 2.823 178.847 176.094 -0.117 0.000 1.049 194 V CA 2.470 64.804 62.300 0.057 0.000 1.024 194 V CB -0.664 31.237 31.823 0.129 0.000 0.648 194 V HN 0.812 nan 8.190 nan 0.000 0.447 195 E N 0.635 120.793 120.200 -0.071 0.000 2.160 195 E HA -0.289 4.059 4.350 -0.003 0.000 0.195 195 E C 2.237 178.728 176.600 -0.182 0.000 0.991 195 E CA 1.624 57.959 56.400 -0.109 0.000 0.810 195 E CB -0.327 29.336 29.700 -0.062 0.000 0.742 195 E HN 0.558 nan 8.360 nan 0.000 0.466 196 R N 0.596 120.956 120.500 -0.233 0.000 2.062 196 R HA -0.034 4.305 4.340 -0.003 0.000 0.229 196 R C 2.585 178.722 176.300 -0.272 0.000 1.128 196 R CA 1.322 57.230 56.100 -0.320 0.000 0.960 196 R CB -0.301 29.633 30.300 -0.610 0.000 0.855 196 R HN 0.057 nan 8.270 nan 0.000 0.432 197 V N 1.308 121.035 119.914 -0.311 0.000 2.287 197 V HA -0.276 3.843 4.120 -0.003 0.000 0.248 197 V C 2.293 178.009 176.094 -0.630 0.000 1.053 197 V CA 2.045 64.095 62.300 -0.417 0.000 1.027 197 V CB -0.506 31.037 31.823 -0.466 0.000 0.646 197 V HN 0.399 nan 8.190 nan 0.000 0.447 198 E N 0.162 119.844 120.200 -0.862 0.000 2.058 198 E HA -0.272 4.076 4.350 -0.003 0.000 0.194 198 E C 2.250 178.681 176.600 -0.281 0.000 0.997 198 E CA 1.565 57.541 56.400 -0.707 0.000 0.801 198 E CB -0.266 29.174 29.700 -0.435 0.000 0.746 198 E HN 0.565 nan 8.360 nan 0.000 0.450 199 A N 0.817 123.516 122.820 -0.201 0.000 1.908 199 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 199 A C 2.149 179.684 177.584 -0.081 0.000 1.181 199 A CA 1.456 53.434 52.037 -0.097 0.000 0.627 199 A CB -0.606 18.360 19.000 -0.056 0.000 0.818 199 A HN 0.331 nan 8.150 nan 0.000 0.445 200 I N -1.163 119.344 120.570 -0.105 0.000 2.163 200 I HA -0.238 3.930 4.170 -0.003 0.000 0.240 200 I C 2.661 178.725 176.117 -0.088 0.000 1.081 200 I CA 1.695 62.946 61.300 -0.081 0.000 1.353 200 I CB -0.286 37.665 38.000 -0.082 0.000 1.054 200 I HN 0.287 nan 8.210 nan 0.000 0.407 201 R N 1.763 122.191 120.500 -0.120 0.000 2.083 201 R HA -0.193 4.146 4.340 -0.003 0.000 0.237 201 R C 1.923 178.209 176.300 -0.025 0.000 1.137 201 R CA 1.893 57.956 56.100 -0.062 0.000 0.951 201 R CB -0.771 29.514 30.300 -0.024 0.000 0.851 201 R HN 0.309 nan 8.270 nan 0.000 0.434 202 N N 0.212 118.896 118.700 -0.027 0.000 2.104 202 N HA -0.130 4.609 4.740 -0.003 0.000 0.190 202 N C 1.468 176.971 175.510 -0.013 0.000 1.024 202 N CA 1.805 54.851 53.050 -0.006 0.000 0.853 202 N CB -0.495 37.989 38.487 -0.005 0.000 1.008 202 N HN 0.409 nan 8.380 nan 0.000 0.424 203 A N 0.354 123.159 122.820 -0.024 0.000 1.897 203 A HA -0.041 4.277 4.320 -0.003 0.000 0.215 203 A C 2.281 179.851 177.584 -0.024 0.000 1.181 203 A CA 1.695 53.719 52.037 -0.021 0.000 0.620 203 A CB -0.537 18.451 19.000 -0.021 0.000 0.821 203 A HN 0.214 nan 8.150 nan 0.000 0.443 204 V N -3.562 116.331 119.914 -0.035 0.000 3.354 204 V HA 0.506 4.624 4.120 -0.003 0.000 0.258 204 V C 1.248 177.322 176.094 -0.034 0.000 1.159 204 V CA 0.528 62.803 62.300 -0.041 0.000 1.125 204 V CB -1.349 30.436 31.823 -0.063 0.000 0.774 204 V HN 1.707 nan 8.190 nan 0.000 0.464 205 G N 1.331 110.117 108.800 -0.024 0.000 2.782 205 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.228 205 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.228 205 G C -1.165 173.724 174.900 -0.019 0.000 1.372 205 G CA -0.021 45.070 45.100 -0.016 0.000 0.862 205 G HN 0.385 nan 8.290 nan 0.000 0.547 206 P HA 0.097 nan 4.420 nan 0.000 0.225 206 P C 0.527 177.813 177.300 -0.024 0.000 1.156 206 P CA 1.475 64.568 63.100 -0.011 0.000 0.787 206 P CB 0.172 31.869 31.700 -0.006 0.000 0.802 207 D N -0.340 120.040 120.400 -0.032 0.000 2.342 207 D HA 0.112 4.751 4.640 -0.003 0.000 0.221 207 D C 0.104 176.363 176.300 -0.068 0.000 1.101 207 D CA 0.155 54.131 54.000 -0.041 0.000 0.837 207 D CB 0.856 41.638 40.800 -0.030 0.000 0.938 207 D HN 0.062 nan 8.370 nan 0.000 0.508 208 V N 1.723 121.588 119.914 -0.082 0.000 2.409 208 V HA 0.145 4.264 4.120 -0.003 0.000 0.291 208 V C 0.077 176.071 176.094 -0.167 0.000 1.020 208 V CA -0.942 61.287 62.300 -0.119 0.000 0.848 208 V CB 2.452 34.215 31.823 -0.099 0.000 0.990 208 V HN -0.094 nan 8.190 nan 0.000 0.430 209 D N 4.223 124.457 120.400 -0.275 0.000 2.341 209 D HA 0.472 5.110 4.640 -0.003 0.000 0.245 209 D C -0.353 175.749 176.300 -0.331 0.000 1.106 209 D CA 0.175 53.947 54.000 -0.380 0.000 0.905 209 D CB 2.131 42.397 40.800 -0.890 0.000 1.202 209 D HN 0.327 nan 8.370 nan 0.000 0.426 210 I N 2.521 122.947 120.570 -0.240 0.000 2.418 210 I HA 0.300 4.468 4.170 -0.003 0.000 0.287 210 I C -0.111 175.863 176.117 -0.238 0.000 1.008 210 I CA -0.605 60.562 61.300 -0.222 0.000 1.104 210 I CB 1.478 39.391 38.000 -0.145 0.000 1.264 210 I HN 0.065 nan 8.210 nan 0.000 0.438 211 I N 6.613 126.962 120.570 -0.368 0.000 2.359 211 I HA 0.351 4.519 4.170 -0.003 0.000 0.294 211 I C -0.355 175.626 176.117 -0.228 0.000 0.987 211 I CA -0.825 60.208 61.300 -0.445 0.000 1.225 211 I CB 1.798 39.274 38.000 -0.873 0.000 1.366 211 I HN 0.175 nan 8.210 nan 0.000 0.466 212 V N 5.979 125.850 119.914 -0.072 0.000 2.398 212 V HA 0.298 4.417 4.120 -0.003 0.000 0.286 212 V C 0.012 176.199 176.094 0.156 0.000 1.026 212 V CA -0.557 61.789 62.300 0.076 0.000 0.868 212 V CB 1.447 33.360 31.823 0.149 0.000 0.982 212 V HN 0.696 nan 8.190 nan 0.000 0.443 213 E N 3.686 123.920 120.200 0.057 0.000 2.158 213 E HA 0.367 4.716 4.350 -0.003 0.000 0.271 213 E C 0.066 176.639 176.600 -0.045 0.000 0.911 213 E CA -0.291 56.086 56.400 -0.039 0.000 0.767 213 E CB 1.276 30.864 29.700 -0.187 0.000 1.120 213 E HN 0.728 nan 8.360 nan 0.000 0.405 214 N N 2.215 120.868 118.700 -0.079 0.000 2.282 214 N HA 0.000 4.739 4.740 -0.003 0.000 0.185 214 N C -0.391 175.033 175.510 -0.142 0.000 1.099 214 N CA -0.036 52.980 53.050 -0.056 0.000 0.878 214 N CB 0.200 38.639 38.487 -0.080 0.000 0.993 214 N HN 0.649 nan 8.380 nan 0.000 0.481 215 H N -0.783 118.154 119.070 -0.221 0.000 2.899 215 H HA -0.166 4.389 4.556 -0.002 0.000 0.282 215 H C 1.052 176.118 175.328 -0.435 0.000 1.198 215 H CA 0.237 56.064 56.048 -0.368 0.000 1.140 215 H CB -1.311 28.082 29.762 -0.615 0.000 1.317 215 H HN 0.465 nan 8.280 nan 0.000 0.375 216 G N -0.859 107.846 108.800 -0.157 0.000 2.187 216 G HA2 -0.423 3.536 3.960 -0.003 0.000 0.261 216 G HA3 -0.423 3.536 3.960 -0.003 0.000 0.261 216 G C 0.562 175.441 174.900 -0.035 0.000 1.000 216 G CA 1.025 46.070 45.100 -0.092 0.000 0.718 216 G HN 0.819 nan 8.290 nan 0.000 0.519 217 H N 0.066 119.129 119.070 -0.011 0.000 2.470 217 H HA 0.119 4.673 4.556 -0.003 0.000 0.289 217 H C 2.148 177.387 175.328 -0.148 0.000 1.033 217 H CA 0.919 56.922 56.048 -0.075 0.000 1.331 217 H CB 0.293 30.016 29.762 -0.065 0.000 1.414 217 H HN 0.602 nan 8.280 nan 0.000 0.545 218 T N -0.238 114.314 114.554 -0.004 0.000 2.824 218 T HA 0.244 4.593 4.350 -0.003 0.000 0.277 218 T C 0.087 174.751 174.700 -0.060 0.000 0.975 218 T CA -0.866 61.200 62.100 -0.057 0.000 0.966 218 T CB 1.923 70.775 68.868 -0.027 0.000 1.054 218 T HN 0.232 nan 8.240 nan 0.000 0.533 219 D N -0.394 119.977 120.400 -0.049 0.000 2.689 219 D HA 0.310 4.948 4.640 -0.003 0.000 0.255 219 D C 1.379 177.676 176.300 -0.004 0.000 1.113 219 D CA -0.948 53.036 54.000 -0.026 0.000 1.115 219 D CB 0.112 40.901 40.800 -0.018 0.000 1.334 219 D HN 0.546 nan 8.370 nan 0.000 0.621 220 L N -0.728 120.500 121.223 0.008 0.000 2.079 220 L HA -0.044 4.295 4.340 -0.003 0.000 0.210 220 L C 1.618 178.513 176.870 0.043 0.000 1.081 220 L CA 1.369 56.223 54.840 0.023 0.000 0.752 220 L CB -0.915 41.158 42.059 0.022 0.000 0.896 220 L HN 0.286 nan 8.230 nan 0.000 0.433 221 V N 0.871 120.808 119.914 0.038 0.000 2.270 221 V HA -0.233 3.886 4.120 -0.003 0.000 0.245 221 V C 2.931 179.065 176.094 0.066 0.000 1.043 221 V CA 2.004 64.334 62.300 0.048 0.000 1.014 221 V CB -1.037 30.810 31.823 0.041 0.000 0.645 221 V HN 0.786 nan 8.190 nan 0.000 0.447 222 S N 1.154 116.886 115.700 0.055 0.000 2.402 222 S HA -0.111 4.357 4.470 -0.003 0.000 0.229 222 S C 2.108 176.797 174.600 0.147 0.000 1.021 222 S CA 1.225 59.469 58.200 0.073 0.000 0.974 222 S CB -0.596 62.614 63.200 0.016 0.000 0.800 222 S HN 0.567 nan 8.310 nan 0.000 0.484 223 A N 2.121 125.022 122.820 0.135 0.000 1.908 223 A HA 0.039 4.358 4.320 -0.003 0.000 0.218 223 A C 2.220 179.996 177.584 0.320 0.000 1.181 223 A CA 1.540 53.718 52.037 0.234 0.000 0.627 223 A CB -0.843 18.200 19.000 0.070 0.000 0.818 223 A HN 0.568 nan 8.150 nan 0.000 0.445 224 I N -0.878 119.807 120.570 0.192 0.000 2.252 224 I HA -0.283 3.885 4.170 -0.003 0.000 0.245 224 I C 2.821 179.019 176.117 0.135 0.000 1.102 224 I CA 1.717 63.109 61.300 0.152 0.000 1.385 224 I CB -0.330 37.726 38.000 0.094 0.000 1.064 224 I HN 0.525 nan 8.210 nan 0.000 0.414 225 Q N 0.457 120.342 119.800 0.142 0.000 2.096 225 Q HA -0.266 4.073 4.340 -0.003 0.000 0.204 225 Q C 2.267 178.378 176.000 0.184 0.000 0.982 225 Q CA 1.939 57.822 55.803 0.133 0.000 0.850 225 Q CB -0.123 28.690 28.738 0.126 0.000 0.901 225 Q HN 0.424 nan 8.270 nan 0.000 0.422 226 F N 0.528 120.517 119.950 0.065 0.000 2.206 226 F HA 0.023 4.549 4.527 -0.002 0.000 0.298 226 F C 2.046 177.831 175.800 -0.025 0.000 1.090 226 F CA 1.035 59.062 58.000 0.045 0.000 1.323 226 F CB -0.690 38.369 39.000 0.098 0.000 1.028 226 F HN 0.140 nan 8.300 nan 0.000 0.492 227 A N 0.313 123.078 122.820 -0.092 0.000 1.908 227 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 227 A C 2.289 179.721 177.584 -0.254 0.000 1.181 227 A CA 2.041 53.885 52.037 -0.323 0.000 0.627 227 A CB -0.761 18.179 19.000 -0.100 0.000 0.818 227 A HN 0.424 nan 8.150 nan 0.000 0.445 228 K N -0.486 119.842 120.400 -0.119 0.000 2.103 228 K HA -0.099 4.219 4.320 -0.003 0.000 0.207 228 K C 2.132 178.654 176.600 -0.131 0.000 1.048 228 K CA 1.257 57.486 56.287 -0.096 0.000 0.930 228 K CB -0.291 32.189 32.500 -0.034 0.000 0.716 228 K HN 0.474 nan 8.250 nan 0.000 0.444 229 A N 1.060 123.789 122.820 -0.152 0.000 2.067 229 A HA -0.024 4.294 4.320 -0.003 0.000 0.217 229 A C 1.911 179.398 177.584 -0.161 0.000 1.156 229 A CA 0.943 52.905 52.037 -0.125 0.000 0.683 229 A CB -0.450 18.527 19.000 -0.039 0.000 0.808 229 A HN 0.469 nan 8.150 nan 0.000 0.455 230 I N -3.623 116.756 120.570 -0.318 0.000 4.082 230 I HA 0.286 4.454 4.170 -0.003 0.000 0.337 230 I C 1.558 177.592 176.117 -0.139 0.000 1.352 230 I CA 0.856 62.062 61.300 -0.157 0.000 1.097 230 I CB 0.105 37.824 38.000 -0.468 0.000 1.048 230 I HN 0.186 nan 8.210 nan 0.000 0.393 231 E N 3.273 123.336 120.200 -0.228 0.000 2.097 231 E HA -0.322 4.027 4.350 -0.003 0.000 0.196 231 E C 2.011 178.482 176.600 -0.216 0.000 1.000 231 E CA 2.411 58.692 56.400 -0.198 0.000 0.804 231 E CB -0.310 29.288 29.700 -0.169 0.000 0.740 231 E HN 0.771 nan 8.360 nan 0.000 0.454 232 E N -0.465 119.522 120.200 -0.354 0.000 2.331 232 E HA -0.209 4.139 4.350 -0.003 0.000 0.199 232 E C 1.121 177.410 176.600 -0.518 0.000 1.008 232 E CA 0.935 57.046 56.400 -0.481 0.000 0.843 232 E CB -0.493 28.818 29.700 -0.649 0.000 0.761 232 E HN 0.467 nan 8.360 nan 0.000 0.507 233 F N 1.466 121.346 119.950 -0.118 0.000 2.732 233 F HA 0.168 4.693 4.527 -0.002 0.000 0.303 233 F C 0.529 176.276 175.800 -0.090 0.000 1.110 233 F CA 0.005 57.943 58.000 -0.104 0.000 1.355 233 F CB -0.255 38.672 39.000 -0.123 0.000 1.081 233 F HN -0.001 nan 8.300 nan 0.000 0.565 234 N N 2.148 120.861 118.700 0.021 0.000 2.648 234 N HA -0.182 4.557 4.740 -0.003 0.000 0.265 234 N C -0.727 174.803 175.510 0.034 0.000 1.100 234 N CA -0.398 52.661 53.050 0.016 0.000 0.715 234 N CB -0.540 37.960 38.487 0.023 0.000 0.881 234 N HN -0.021 nan 8.380 nan 0.000 0.548 235 I N 2.657 123.228 120.570 0.001 0.000 2.496 235 I HA -0.015 4.153 4.170 -0.003 0.000 0.285 235 I C 1.660 177.804 176.117 0.045 0.000 1.080 235 I CA -0.055 61.237 61.300 -0.012 0.000 1.404 235 I CB 0.155 38.098 38.000 -0.096 0.000 1.403 235 I HN 0.287 nan 8.210 nan 0.000 0.539 236 F N 7.519 127.375 119.950 -0.157 0.000 2.060 236 F HA -0.082 4.443 4.527 -0.003 0.000 0.295 236 F C 0.637 176.430 175.800 -0.013 0.000 1.120 236 F CA 1.128 59.039 58.000 -0.147 0.000 1.205 236 F CB 0.119 38.926 39.000 -0.322 0.000 0.986 236 F HN 0.459 nan 8.300 nan 0.000 0.470 237 F N -3.334 116.626 119.950 0.017 0.000 2.745 237 F HA 0.465 4.991 4.527 -0.003 0.000 0.316 237 F C -1.952 173.905 175.800 0.094 0.000 1.155 237 F CA -2.080 55.903 58.000 -0.029 0.000 0.937 237 F CB 0.582 39.509 39.000 -0.122 0.000 1.361 237 F HN -0.219 nan 8.300 nan 0.000 0.472 238 Y N 1.842 122.313 120.300 0.285 0.000 2.327 238 Y HA 0.459 5.007 4.550 -0.002 0.000 0.325 238 Y C -0.979 175.011 175.900 0.151 0.000 0.999 238 Y CA -1.617 56.569 58.100 0.143 0.000 1.195 238 Y CB 1.191 39.697 38.460 0.076 0.000 1.132 238 Y HN 0.876 nan 8.280 nan 0.000 0.455 239 E N 4.559 124.847 120.200 0.148 0.000 2.179 239 E HA 0.295 4.643 4.350 -0.003 0.000 0.275 239 E C -0.689 175.830 176.600 -0.135 0.000 0.945 239 E CA -0.357 56.068 56.400 0.040 0.000 0.792 239 E CB 0.775 30.565 29.700 0.149 0.000 1.125 239 E HN 0.716 nan 8.360 nan 0.000 0.397 240 E N 3.128 123.239 120.200 -0.149 0.000 2.222 240 E HA -0.196 4.153 4.350 -0.003 0.000 0.189 240 E C 0.794 177.270 176.600 -0.206 0.000 1.415 240 E CA 0.697 56.999 56.400 -0.163 0.000 0.689 240 E CB -1.331 28.298 29.700 -0.118 0.000 1.107 240 E HN 0.629 nan 8.360 nan 0.000 0.350 241 I N -1.867 118.542 120.570 -0.268 0.000 3.578 241 I HA -0.004 4.164 4.170 -0.003 0.000 0.295 241 I C 0.837 176.859 176.117 -0.158 0.000 1.280 241 I CA 0.318 61.426 61.300 -0.318 0.000 1.347 241 I CB -0.062 37.632 38.000 -0.510 0.000 1.051 241 I HN 0.236 nan 8.210 nan 0.000 0.460 242 N N 0.163 118.798 118.700 -0.109 0.000 3.526 242 N HA 0.178 4.917 4.740 -0.003 0.000 0.328 242 N C -0.917 174.571 175.510 -0.036 0.000 1.601 242 N CA -0.569 52.448 53.050 -0.055 0.000 0.834 242 N CB 0.628 39.098 38.487 -0.028 0.000 1.983 242 N HN -0.140 nan 8.380 nan 0.000 0.579 243 T N 1.780 116.329 114.554 -0.008 0.000 2.780 243 T HA 0.374 4.723 4.350 -0.003 0.000 0.294 243 T C -1.649 173.069 174.700 0.029 0.000 0.949 243 T CA -0.807 61.297 62.100 0.007 0.000 1.074 243 T CB 1.201 70.081 68.868 0.020 0.000 0.910 243 T HN 0.421 nan 8.240 nan 0.000 0.501 244 P HA 0.151 nan 4.420 nan 0.000 0.245 244 P C 1.230 178.619 177.300 0.148 0.000 1.212 244 P CA 0.213 63.380 63.100 0.111 0.000 0.774 244 P CB 0.206 31.876 31.700 -0.051 0.000 0.999 245 L N -0.772 120.493 121.223 0.070 0.000 2.291 245 L HA -0.007 4.331 4.340 -0.003 0.000 0.214 245 L C 1.055 177.938 176.870 0.022 0.000 1.120 245 L CA 0.837 55.709 54.840 0.052 0.000 0.799 245 L CB -0.430 41.658 42.059 0.048 0.000 0.925 245 L HN 0.048 nan 8.230 nan 0.000 0.446 246 N N -0.082 118.623 118.700 0.008 0.000 2.816 246 N HA 0.170 4.908 4.740 -0.003 0.000 0.236 246 N C -1.949 173.504 175.510 -0.094 0.000 1.076 246 N CA -2.047 50.980 53.050 -0.038 0.000 0.902 246 N CB 1.295 39.771 38.487 -0.018 0.000 1.149 246 N HN -0.177 nan 8.380 nan 0.000 0.506 247 P HA -0.132 nan 4.420 nan 0.000 0.216 247 P C 1.267 178.334 177.300 -0.389 0.000 1.150 247 P CA 0.924 63.660 63.100 -0.606 0.000 0.837 247 P CB 0.314 31.363 31.700 -1.084 0.000 0.786 248 R N 0.063 120.417 120.500 -0.243 0.000 2.159 248 R HA -0.116 4.222 4.340 -0.003 0.000 0.237 248 R C 2.009 178.264 176.300 -0.076 0.000 1.131 248 R CA 0.990 57.002 56.100 -0.146 0.000 0.982 248 R CB -0.792 29.447 30.300 -0.102 0.000 0.868 248 R HN 0.203 nan 8.270 nan 0.000 0.453 249 L N 0.325 121.517 121.223 -0.051 0.000 2.127 249 L HA -0.214 4.124 4.340 -0.003 0.000 0.211 249 L C 2.337 179.216 176.870 0.015 0.000 1.089 249 L CA 0.648 55.482 54.840 -0.009 0.000 0.757 249 L CB -0.428 41.633 42.059 0.004 0.000 0.899 249 L HN 0.251 nan 8.230 nan 0.000 0.434 250 L N 0.234 121.483 121.223 0.043 0.000 2.093 250 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 250 L C 2.580 179.480 176.870 0.050 0.000 1.085 250 L CA 1.677 56.565 54.840 0.082 0.000 0.755 250 L CB -0.577 41.611 42.059 0.216 0.000 0.904 250 L HN 0.136 nan 8.230 nan 0.000 0.435 251 K N -0.766 119.645 120.400 0.018 0.000 2.063 251 K HA -0.200 4.119 4.320 -0.003 0.000 0.208 251 K C 1.873 178.478 176.600 0.008 0.000 1.048 251 K CA 1.490 57.779 56.287 0.004 0.000 0.928 251 K CB 0.020 32.504 32.500 -0.026 0.000 0.713 251 K HN 0.314 nan 8.250 nan 0.000 0.442 252 E N 0.373 120.576 120.200 0.004 0.000 2.077 252 E HA -0.171 4.178 4.350 -0.003 0.000 0.193 252 E C 1.986 178.599 176.600 0.021 0.000 0.989 252 E CA 1.174 57.580 56.400 0.010 0.000 0.800 252 E CB -0.331 29.373 29.700 0.006 0.000 0.746 252 E HN 0.427 nan 8.360 nan 0.000 0.452 253 A N 1.728 124.565 122.820 0.028 0.000 1.883 253 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 253 A C 2.173 179.786 177.584 0.048 0.000 1.186 253 A CA 2.050 54.112 52.037 0.041 0.000 0.624 253 A CB -0.508 18.515 19.000 0.039 0.000 0.822 253 A HN 0.193 nan 8.150 nan 0.000 0.444 254 K N 0.019 120.444 120.400 0.041 0.000 2.209 254 K HA -0.161 4.157 4.320 -0.003 0.000 0.204 254 K C 1.844 178.462 176.600 0.030 0.000 1.048 254 K CA 1.542 57.853 56.287 0.040 0.000 0.940 254 K CB -0.150 32.369 32.500 0.032 0.000 0.729 254 K HN 0.496 nan 8.250 nan 0.000 0.451 255 K N 0.151 120.566 120.400 0.024 0.000 2.160 255 K HA -0.123 4.196 4.320 -0.003 0.000 0.206 255 K C 1.178 177.789 176.600 0.019 0.000 1.047 255 K CA 1.184 57.481 56.287 0.017 0.000 0.930 255 K CB 0.109 32.617 32.500 0.014 0.000 0.720 255 K HN 0.048 nan 8.250 nan 0.000 0.450 256 K N 0.056 120.473 120.400 0.028 0.000 2.387 256 K HA 0.268 4.586 4.320 -0.003 0.000 0.203 256 K C 0.033 176.653 176.600 0.034 0.000 1.030 256 K CA 0.135 56.438 56.287 0.027 0.000 1.099 256 K CB 0.929 33.447 32.500 0.032 0.000 0.863 256 K HN 0.101 nan 8.250 nan 0.000 0.529 257 I N 1.482 122.078 120.570 0.044 0.000 2.466 257 I HA 0.179 4.347 4.170 -0.003 0.000 0.289 257 I C -0.450 175.687 176.117 0.032 0.000 1.026 257 I CA -0.473 60.860 61.300 0.055 0.000 1.078 257 I CB 1.999 40.076 38.000 0.127 0.000 1.249 257 I HN -0.156 nan 8.210 nan 0.000 0.429 258 D N 7.262 127.664 120.400 0.003 0.000 2.643 258 D HA 0.377 5.015 4.640 -0.003 0.000 0.244 258 D C -0.027 176.261 176.300 -0.021 0.000 1.257 258 D CA 0.272 54.266 54.000 -0.010 0.000 0.831 258 D CB 0.621 41.405 40.800 -0.025 0.000 1.043 258 D HN 0.294 nan 8.370 nan 0.000 0.488 259 I N 0.933 121.501 120.570 -0.002 0.000 2.441 259 I HA 0.282 4.451 4.170 -0.003 0.000 0.295 259 I C -2.327 173.824 176.117 0.056 0.000 0.994 259 I CA -2.474 58.828 61.300 0.003 0.000 1.144 259 I CB 2.104 40.079 38.000 -0.041 0.000 1.314 259 I HN -0.389 nan 8.210 nan 0.000 0.445 260 P HA 0.109 nan 4.420 nan 0.000 0.266 260 P C -0.948 176.409 177.300 0.095 0.000 1.195 260 P CA 0.165 63.282 63.100 0.029 0.000 0.768 260 P CB 0.415 32.099 31.700 -0.028 0.000 0.838 261 L N 1.932 123.173 121.223 0.030 0.000 2.322 261 L HA 0.754 5.093 4.340 -0.003 0.000 0.279 261 L C 0.372 177.176 176.870 -0.110 0.000 1.036 261 L CA -0.770 54.081 54.840 0.018 0.000 0.807 261 L CB 1.582 43.642 42.059 0.002 0.000 1.226 261 L HN 0.355 nan 8.230 nan 0.000 0.433 262 A N 1.960 124.708 122.820 -0.120 0.000 2.401 262 A HA 0.863 5.181 4.320 -0.003 0.000 0.310 262 A C -0.738 176.740 177.584 -0.176 0.000 1.075 262 A CA -0.467 51.418 52.037 -0.252 0.000 0.746 262 A CB 2.130 20.867 19.000 -0.438 0.000 1.277 262 A HN 0.562 nan 8.150 nan 0.000 0.425 263 S N -0.885 114.699 115.700 -0.194 0.000 2.586 263 S HA 0.655 5.123 4.470 -0.003 0.000 0.277 263 S C 0.062 174.580 174.600 -0.136 0.000 1.131 263 S CA 0.593 58.670 58.200 -0.205 0.000 0.848 263 S CB 1.228 64.213 63.200 -0.359 0.000 1.091 263 S HN 2.391 nan 8.310 nan 0.000 0.453 264 G N 2.051 110.774 108.800 -0.129 0.000 3.990 264 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.213 264 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.213 264 G C 0.607 175.479 174.900 -0.046 0.000 0.849 264 G CA 0.555 45.669 45.100 0.022 0.000 0.857 264 G HN 0.774 nan 8.290 nan 0.000 0.484 265 E N 0.575 120.703 120.200 -0.120 0.000 2.347 265 E HA 0.040 4.388 4.350 -0.003 0.000 0.196 265 E C 1.574 178.084 176.600 -0.150 0.000 1.008 265 E CA 0.346 56.622 56.400 -0.206 0.000 0.852 265 E CB -0.028 29.275 29.700 -0.662 0.000 0.783 265 E HN 0.369 nan 8.360 nan 0.000 0.505 266 R N 0.594 120.928 120.500 -0.277 0.000 2.700 266 R HA 0.418 4.756 4.340 -0.003 0.000 0.377 266 R C -0.565 175.192 176.300 -0.905 0.000 1.130 266 R CA -0.169 55.696 56.100 -0.392 0.000 1.055 266 R CB 0.599 30.813 30.300 -0.143 0.000 1.387 266 R HN 0.133 nan 8.270 nan 0.000 0.580 267 I N 0.607 120.535 120.570 -1.069 0.000 2.498 267 I HA 0.361 4.530 4.170 -0.003 0.000 0.290 267 I C -1.154 174.339 176.117 -1.040 0.000 1.032 267 I CA -1.092 59.497 61.300 -1.185 0.000 1.073 267 I CB 1.659 38.825 38.000 -1.389 0.000 1.251 267 I HN -0.046 nan 8.210 nan 0.000 0.426 268 Y N 3.713 123.895 120.300 -0.198 0.000 2.442 268 Y HA 0.616 5.165 4.550 -0.002 0.000 0.344 268 Y C 0.388 176.181 175.900 -0.179 0.000 0.976 268 Y CA -1.085 56.973 58.100 -0.070 0.000 1.040 268 Y CB 1.832 40.319 38.460 0.044 0.000 1.228 268 Y HN 0.785 nan 8.280 nan 0.000 0.451 269 S N 0.927 116.633 115.700 0.011 0.000 3.799 269 S HA -0.233 4.235 4.470 -0.003 0.000 0.726 269 S C 0.765 175.496 174.600 0.218 0.000 1.480 269 S CA 0.286 58.490 58.200 0.008 0.000 1.488 269 S CB -0.323 62.681 63.200 -0.327 0.000 0.408 269 S HN 0.919 nan 8.310 nan 0.000 0.868 270 R N 0.078 120.639 120.500 0.101 0.000 2.119 270 R HA -0.121 4.217 4.340 -0.003 0.000 0.246 270 R C 2.080 178.367 176.300 -0.022 0.000 1.146 270 R CA 2.603 58.651 56.100 -0.087 0.000 0.962 270 R CB -0.352 29.655 30.300 -0.487 0.000 0.863 270 R HN 0.757 nan 8.270 nan 0.000 0.442 271 W N -0.463 120.867 121.300 0.051 0.000 2.402 271 W HA -0.001 4.658 4.660 -0.002 0.000 0.286 271 W C 2.162 178.724 176.519 0.072 0.000 1.221 271 W CA 1.026 58.425 57.345 0.090 0.000 1.257 271 W CB -0.513 29.046 29.460 0.165 0.000 1.120 271 W HN 0.304 nan 8.180 nan 0.000 0.551 272 G N -0.080 108.876 108.800 0.260 0.000 2.402 272 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.216 272 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.216 272 G C 1.243 176.126 174.900 -0.029 0.000 1.162 272 G CA 0.558 45.684 45.100 0.044 0.000 0.777 272 G HN 0.120 nan 8.290 nan 0.000 0.539 273 F N 0.019 120.015 119.950 0.076 0.000 2.367 273 F HA 0.179 4.704 4.527 -0.003 0.000 0.298 273 F C 2.307 178.135 175.800 0.046 0.000 1.094 273 F CA 0.179 58.217 58.000 0.064 0.000 1.409 273 F CB -0.312 38.642 39.000 -0.078 0.000 1.064 273 F HN 0.083 nan 8.300 nan 0.000 0.528 274 L N 2.271 123.568 121.223 0.123 0.000 1.991 274 L HA -0.206 4.132 4.340 -0.003 0.000 0.221 274 L C -0.534 176.292 176.870 -0.074 0.000 1.079 274 L CA 2.441 57.271 54.840 -0.016 0.000 0.778 274 L CB -1.929 40.105 42.059 -0.041 0.000 0.893 274 L HN -0.064 nan 8.230 nan 0.000 0.437 275 P HA -0.195 nan 4.420 nan 0.000 0.216 275 P C 1.739 178.865 177.300 -0.290 0.000 1.150 275 P CA 1.761 64.724 63.100 -0.227 0.000 0.837 275 P CB -0.303 31.191 31.700 -0.344 0.000 0.786 276 F N -0.594 119.279 119.950 -0.128 0.000 2.259 276 F HA -0.032 4.493 4.527 -0.003 0.000 0.298 276 F C 2.546 178.222 175.800 -0.206 0.000 1.088 276 F CA 0.900 58.821 58.000 -0.132 0.000 1.358 276 F CB -1.137 37.805 39.000 -0.097 0.000 1.040 276 F HN -0.231 nan 8.300 nan 0.000 0.505 277 L N -0.428 120.707 121.223 -0.147 0.000 2.072 277 L HA -0.141 4.198 4.340 -0.003 0.000 0.205 277 L C 2.282 178.703 176.870 -0.750 0.000 1.079 277 L CA 1.258 55.724 54.840 -0.623 0.000 0.752 277 L CB -0.687 40.822 42.059 -0.918 0.000 0.906 277 L HN 0.107 nan 8.230 nan 0.000 0.436 278 E N 0.267 120.204 120.200 -0.438 0.000 2.085 278 E HA -0.239 4.110 4.350 -0.003 0.000 0.194 278 E C 1.454 177.990 176.600 -0.108 0.000 0.994 278 E CA 1.452 57.734 56.400 -0.196 0.000 0.801 278 E CB -0.059 29.577 29.700 -0.106 0.000 0.743 278 E HN 0.445 nan 8.360 nan 0.000 0.453 279 D N -0.169 120.157 120.400 -0.125 0.000 2.347 279 D HA -0.056 4.583 4.640 -0.003 0.000 0.215 279 D C 0.452 176.730 176.300 -0.037 0.000 0.976 279 D CA 0.314 54.271 54.000 -0.072 0.000 0.884 279 D CB 0.030 40.776 40.800 -0.091 0.000 0.915 279 D HN -0.089 nan 8.370 nan 0.000 0.526 280 R N 0.317 120.777 120.500 -0.066 0.000 3.405 280 R HA -0.203 4.136 4.340 -0.003 0.000 0.258 280 R C 0.588 176.892 176.300 0.006 0.000 1.030 280 R CA 0.703 56.789 56.100 -0.023 0.000 0.691 280 R CB -2.590 27.741 30.300 0.052 0.000 1.093 280 R HN 0.201 nan 8.270 nan 0.000 0.448 281 S N -1.886 113.831 115.700 0.029 0.000 2.524 281 S HA 0.269 4.737 4.470 -0.003 0.000 0.216 281 S C 0.879 175.509 174.600 0.050 0.000 0.987 281 S CA 0.157 58.392 58.200 0.059 0.000 0.909 281 S CB 0.336 63.599 63.200 0.106 0.000 0.781 281 S HN 0.362 nan 8.310 nan 0.000 0.521 282 I N 2.270 122.856 120.570 0.026 0.000 2.378 282 I HA 0.342 4.510 4.170 -0.003 0.000 0.291 282 I C 0.052 176.127 176.117 -0.071 0.000 0.992 282 I CA -0.586 60.686 61.300 -0.046 0.000 1.154 282 I CB 1.866 39.815 38.000 -0.086 0.000 1.315 282 I HN -0.003 nan 8.210 nan 0.000 0.448 283 D N 4.344 124.680 120.400 -0.107 0.000 2.240 283 D HA 0.055 4.693 4.640 -0.003 0.000 0.206 283 D C 0.215 176.397 176.300 -0.196 0.000 0.963 283 D CA 1.342 55.267 54.000 -0.124 0.000 0.863 283 D CB 0.903 41.632 40.800 -0.118 0.000 0.973 283 D HN 0.155 nan 8.370 nan 0.000 0.501 284 V N 3.133 122.866 119.914 -0.301 0.000 2.419 284 V HA 0.254 4.372 4.120 -0.003 0.000 0.287 284 V C 0.146 176.041 176.094 -0.331 0.000 1.017 284 V CA -0.869 61.193 62.300 -0.396 0.000 0.844 284 V CB 1.726 33.077 31.823 -0.787 0.000 1.011 284 V HN 0.007 nan 8.190 nan 0.000 0.429 285 I N 2.174 122.597 120.570 -0.246 0.000 2.532 285 I HA 0.574 4.742 4.170 -0.003 0.000 0.292 285 I C 0.075 176.096 176.117 -0.160 0.000 1.014 285 I CA -0.071 61.110 61.300 -0.198 0.000 1.340 285 I CB 0.874 38.673 38.000 -0.336 0.000 1.422 285 I HN 0.597 nan 8.210 nan 0.000 0.528 286 Q N 4.769 124.550 119.800 -0.032 0.000 2.656 286 Q HA 0.361 4.700 4.340 -0.003 0.000 0.389 286 Q C -2.498 173.612 176.000 0.183 0.000 0.883 286 Q CA -1.760 54.090 55.803 0.078 0.000 1.056 286 Q CB 0.739 29.547 28.738 0.116 0.000 1.391 286 Q HN 0.545 nan 8.270 nan 0.000 0.399 287 P HA -0.064 nan 4.420 nan 0.000 0.269 287 P C -0.552 176.968 177.300 0.366 0.000 1.209 287 P CA 0.135 63.388 63.100 0.256 0.000 0.776 287 P CB 1.023 32.704 31.700 -0.032 0.000 0.876 288 D N 2.365 122.989 120.400 0.373 0.000 2.232 288 D HA 0.118 4.756 4.640 -0.003 0.000 0.242 288 D C 1.512 177.995 176.300 0.305 0.000 1.093 288 D CA -0.477 53.746 54.000 0.372 0.000 0.845 288 D CB 0.996 42.044 40.800 0.413 0.000 1.124 288 D HN 0.222 nan 8.370 nan 0.000 0.467 289 L N 2.986 124.318 121.223 0.181 0.000 2.089 289 L HA -0.167 4.171 4.340 -0.003 0.000 0.213 289 L C 2.138 179.040 176.870 0.053 0.000 1.079 289 L CA 1.657 56.508 54.840 0.019 0.000 0.758 289 L CB -0.170 41.705 42.059 -0.307 0.000 0.891 289 L HN 0.530 nan 8.230 nan 0.000 0.433 290 G N -2.135 106.713 108.800 0.081 0.000 2.985 290 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.209 290 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.209 290 G C 1.298 176.272 174.900 0.123 0.000 1.165 290 G CA 0.909 46.054 45.100 0.075 0.000 0.776 290 G HN 0.481 nan 8.290 nan 0.000 0.541 291 T N -3.925 110.752 114.554 0.204 0.000 2.992 291 T HA -0.082 4.267 4.350 -0.003 0.000 0.255 291 T C 2.185 177.100 174.700 0.358 0.000 0.938 291 T CA 0.878 63.115 62.100 0.228 0.000 0.895 291 T CB -0.546 68.477 68.868 0.259 0.000 1.221 291 T HN 0.361 nan 8.240 nan 0.000 0.512 292 C N 1.771 121.299 119.300 0.379 0.000 2.500 292 C HA 0.684 5.142 4.460 -0.003 0.000 0.273 292 C C 2.099 177.292 174.990 0.338 0.000 1.428 292 C CA 0.128 59.376 59.018 0.384 0.000 1.766 292 C CB -1.353 26.610 27.740 0.373 0.000 1.817 292 C HN 1.089 nan 8.230 nan 0.000 0.543 293 G N -0.652 108.393 108.800 0.408 0.000 2.151 293 G HA2 0.443 4.401 3.960 -0.003 0.000 0.140 293 G HA3 0.443 4.401 3.960 -0.003 0.000 0.140 293 G C 0.713 175.984 174.900 0.620 0.000 1.020 293 G CA 0.222 45.698 45.100 0.627 0.000 0.688 293 G HN 2.335 nan 8.290 nan 0.000 0.500 294 G N -1.240 107.772 108.800 0.353 0.000 2.725 294 G HA2 0.007 3.965 3.960 -0.003 0.000 0.220 294 G HA3 0.007 3.965 3.960 -0.003 0.000 0.220 294 G C 0.635 175.633 174.900 0.164 0.000 1.357 294 G CA 0.152 45.383 45.100 0.218 0.000 0.866 294 G HN 0.893 nan 8.290 nan 0.000 0.548 295 F N 0.368 120.377 119.950 0.099 0.000 2.126 295 F HA -0.107 4.419 4.527 -0.003 0.000 0.299 295 F C 3.245 179.017 175.800 -0.047 0.000 1.096 295 F CA 2.294 60.196 58.000 -0.163 0.000 1.255 295 F CB -0.479 38.078 39.000 -0.739 0.000 0.997 295 F HN 0.535 nan 8.300 nan 0.000 0.479 296 T N -0.889 113.891 114.554 0.377 0.000 2.684 296 T HA -0.253 4.095 4.350 -0.003 0.000 0.267 296 T C 1.738 176.475 174.700 0.062 0.000 1.036 296 T CA 1.819 64.095 62.100 0.293 0.000 1.148 296 T CB -0.278 68.830 68.868 0.400 0.000 0.863 296 T HN 0.152 nan 8.240 nan 0.000 0.436 297 E N 0.166 120.417 120.200 0.085 0.000 2.122 297 E HA 0.070 4.419 4.350 -0.003 0.000 0.190 297 E C 1.700 178.337 176.600 0.062 0.000 0.977 297 E CA 0.415 56.804 56.400 -0.018 0.000 0.820 297 E CB -0.418 29.370 29.700 0.147 0.000 0.770 297 E HN 0.494 nan 8.360 nan 0.000 0.462 298 F N 1.458 121.414 119.950 0.011 0.000 2.091 298 F HA -0.260 4.265 4.527 -0.003 0.000 0.299 298 F C 2.176 177.936 175.800 -0.066 0.000 1.103 298 F CA 2.106 60.088 58.000 -0.029 0.000 1.228 298 F CB -0.081 38.913 39.000 -0.009 0.000 0.984 298 F HN -0.049 nan 8.300 nan 0.000 0.477 299 K N 0.390 120.926 120.400 0.227 0.000 2.032 299 K HA -0.232 4.086 4.320 -0.003 0.000 0.209 299 K C 2.084 178.649 176.600 -0.059 0.000 1.048 299 K CA 1.932 58.270 56.287 0.086 0.000 0.927 299 K CB -0.123 32.412 32.500 0.058 0.000 0.712 299 K HN 0.264 nan 8.250 nan 0.000 0.441 300 K N 0.321 120.669 120.400 -0.086 0.000 2.057 300 K HA -0.121 4.198 4.320 -0.003 0.000 0.207 300 K C 2.142 178.636 176.600 -0.176 0.000 1.049 300 K CA 1.623 57.829 56.287 -0.135 0.000 0.931 300 K CB -0.187 32.201 32.500 -0.186 0.000 0.714 300 K HN 0.175 nan 8.250 nan 0.000 0.440 301 I N 1.251 121.679 120.570 -0.236 0.000 2.127 301 I HA -0.304 3.865 4.170 -0.003 0.000 0.241 301 I C 2.593 178.485 176.117 -0.374 0.000 1.075 301 I CA 1.323 62.415 61.300 -0.347 0.000 1.334 301 I CB -0.476 37.206 38.000 -0.531 0.000 1.040 301 I HN 0.156 nan 8.210 nan 0.000 0.405 302 A N 0.475 123.038 122.820 -0.428 0.000 1.902 302 A HA -0.239 4.080 4.320 -0.003 0.000 0.217 302 A C 1.935 179.429 177.584 -0.150 0.000 1.181 302 A CA 2.153 53.983 52.037 -0.345 0.000 0.623 302 A CB -0.601 18.188 19.000 -0.352 0.000 0.818 302 A HN 0.380 nan 8.150 nan 0.000 0.443 303 D N -0.863 119.474 120.400 -0.106 0.000 2.117 303 D HA -0.132 4.506 4.640 -0.003 0.000 0.198 303 D C 1.914 178.226 176.300 0.020 0.000 0.982 303 D CA 1.462 55.447 54.000 -0.025 0.000 0.828 303 D CB -0.379 40.403 40.800 -0.031 0.000 0.967 303 D HN 0.534 nan 8.370 nan 0.000 0.464 304 M N 0.655 120.247 119.600 -0.014 0.000 2.117 304 M HA -0.135 4.344 4.480 -0.003 0.000 0.262 304 M C 2.036 178.444 176.300 0.180 0.000 1.065 304 M CA 1.570 56.909 55.300 0.064 0.000 1.114 304 M CB 0.077 32.696 32.600 0.030 0.000 1.361 304 M HN -0.003 nan 8.290 nan 0.000 0.408 305 A N -0.835 122.025 122.820 0.067 0.000 1.940 305 A HA -0.272 4.046 4.320 -0.003 0.000 0.219 305 A C 1.819 179.514 177.584 0.186 0.000 1.176 305 A CA 2.189 54.284 52.037 0.098 0.000 0.631 305 A CB -1.254 17.689 19.000 -0.096 0.000 0.814 305 A HN 0.732 nan 8.150 nan 0.000 0.446 306 H N 0.521 119.596 119.070 0.008 0.000 2.387 306 H HA -0.095 4.460 4.556 -0.003 0.000 0.299 306 H C 1.633 176.944 175.328 -0.028 0.000 1.099 306 H CA 1.906 57.947 56.048 -0.011 0.000 1.315 306 H CB -0.401 29.344 29.762 -0.028 0.000 1.380 306 H HN 0.512 nan 8.280 nan 0.000 0.513 307 I N -1.080 119.447 120.570 -0.073 0.000 2.567 307 I HA -0.229 3.939 4.170 -0.003 0.000 0.257 307 I C 1.017 176.869 176.117 -0.442 0.000 1.184 307 I CA 0.981 62.084 61.300 -0.328 0.000 1.451 307 I CB -0.298 37.434 38.000 -0.446 0.000 1.089 307 I HN 0.108 nan 8.210 nan 0.000 0.441 308 F N 0.677 120.581 119.950 -0.078 0.000 2.641 308 F HA 0.206 4.732 4.527 -0.002 0.000 0.302 308 F C 0.636 176.399 175.800 -0.061 0.000 1.098 308 F CA -0.329 57.634 58.000 -0.060 0.000 1.318 308 F CB -0.381 38.596 39.000 -0.039 0.000 1.035 308 F HN -0.012 nan 8.300 nan 0.000 0.551 309 E N 0.406 120.624 120.200 0.030 0.000 2.297 309 E HA -0.171 4.178 4.350 -0.003 0.000 0.228 309 E C -0.842 175.784 176.600 0.043 0.000 1.213 309 E CA -0.073 56.334 56.400 0.011 0.000 0.712 309 E CB -1.334 28.354 29.700 -0.019 0.000 1.202 309 E HN 0.087 nan 8.360 nan 0.000 0.376 310 V N 0.734 120.688 119.914 0.067 0.000 2.581 310 V HA 0.482 4.600 4.120 -0.003 0.000 0.303 310 V C 0.769 176.861 176.094 -0.004 0.000 1.041 310 V CA 0.053 62.359 62.300 0.009 0.000 0.907 310 V CB 2.036 33.858 31.823 -0.002 0.000 0.994 310 V HN 0.382 nan 8.190 nan 0.000 0.442 311 T N 1.407 115.921 114.554 -0.066 0.000 2.919 311 T HA 0.840 5.188 4.350 -0.003 0.000 0.282 311 T C -0.714 173.905 174.700 -0.135 0.000 1.020 311 T CA -0.781 61.275 62.100 -0.074 0.000 0.994 311 T CB 1.919 70.742 68.868 -0.074 0.000 1.180 311 T HN 0.353 nan 8.240 nan 0.000 0.566 312 V N 1.487 121.337 119.914 -0.107 0.000 2.638 312 V HA 0.581 4.699 4.120 -0.003 0.000 0.306 312 V C -0.746 175.342 176.094 -0.011 0.000 1.052 312 V CA -0.798 61.450 62.300 -0.087 0.000 0.885 312 V CB 1.621 33.407 31.823 -0.061 0.000 0.999 312 V HN 1.007 nan 8.190 nan 0.000 0.424 313 Q N 3.443 123.259 119.800 0.027 0.000 2.320 313 Q HA 0.658 4.997 4.340 -0.003 0.000 0.268 313 Q C -0.389 175.747 176.000 0.228 0.000 1.023 313 Q CA -0.580 55.317 55.803 0.157 0.000 0.744 313 Q CB 2.000 30.853 28.738 0.191 0.000 1.246 313 Q HN 0.964 nan 8.270 nan 0.000 0.462 314 A N 4.091 127.109 122.820 0.329 0.000 2.540 314 A HA 0.015 4.334 4.320 -0.003 0.000 0.239 314 A C -0.144 177.565 177.584 0.208 0.000 1.061 314 A CA 0.006 52.248 52.037 0.343 0.000 0.758 314 A CB 0.013 19.169 19.000 0.259 0.000 0.991 314 A HN 0.833 nan 8.150 nan 0.000 0.502 315 H N 2.256 121.431 119.070 0.175 0.000 2.767 315 H HA 0.419 4.973 4.556 -0.003 0.000 0.316 315 H C -1.308 174.086 175.328 0.110 0.000 1.059 315 H CA 0.205 56.343 56.048 0.149 0.000 1.461 315 H CB 0.553 30.428 29.762 0.188 0.000 1.475 315 H HN 0.298 nan 8.280 nan 0.000 0.531 316 V N 4.523 124.161 119.914 -0.461 0.000 2.447 316 V HA 0.471 4.589 4.120 -0.003 0.000 0.292 316 V C -0.155 175.723 176.094 -0.359 0.000 1.021 316 V CA -0.250 61.878 62.300 -0.286 0.000 0.850 316 V CB 1.144 32.868 31.823 -0.165 0.000 1.005 316 V HN 0.914 nan 8.190 nan 0.000 0.426 317 A N 3.358 126.006 122.820 -0.287 0.000 3.426 317 A HA 0.805 5.124 4.320 -0.003 0.000 0.222 317 A C 0.167 177.644 177.584 -0.178 0.000 1.090 317 A CA 0.340 52.169 52.037 -0.347 0.000 1.026 317 A CB 0.311 19.071 19.000 -0.399 0.000 1.342 317 A HN 1.131 nan 8.150 nan 0.000 0.695 318 G N -0.363 108.337 108.800 -0.167 0.000 3.100 318 G HA2 0.660 4.618 3.960 -0.003 0.000 0.174 318 G HA3 0.660 4.618 3.960 -0.003 0.000 0.174 318 G C 0.331 175.147 174.900 -0.140 0.000 1.136 318 G CA 0.518 45.572 45.100 -0.078 0.000 0.881 318 G HN 0.973 nan 8.290 nan 0.000 0.616 319 T N -1.816 112.814 114.554 0.128 0.000 2.732 319 T HA 0.440 4.789 4.350 -0.003 0.000 0.287 319 T C 1.823 176.595 174.700 0.120 0.000 0.993 319 T CA 0.935 63.160 62.100 0.209 0.000 0.966 319 T CB 0.850 69.855 68.868 0.229 0.000 1.047 319 T HN 1.168 nan 8.240 nan 0.000 0.527 320 G N -0.455 108.440 108.800 0.157 0.000 2.498 320 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.219 320 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.219 320 G C 1.373 176.379 174.900 0.177 0.000 1.119 320 G CA 0.655 45.864 45.100 0.181 0.000 0.766 320 G HN 0.587 nan 8.290 nan 0.000 0.552 321 V N 1.474 121.470 119.914 0.137 0.000 2.261 321 V HA -0.153 3.966 4.120 -0.003 0.000 0.246 321 V C 3.315 179.460 176.094 0.085 0.000 1.047 321 V CA 2.045 64.416 62.300 0.119 0.000 1.015 321 V CB -0.970 30.905 31.823 0.087 0.000 0.642 321 V HN 0.458 nan 8.190 nan 0.000 0.446 322 A N -0.304 122.552 122.820 0.059 0.000 1.892 322 A HA -0.340 3.979 4.320 -0.003 0.000 0.218 322 A C 2.247 179.845 177.584 0.023 0.000 1.188 322 A CA 2.464 54.514 52.037 0.022 0.000 0.631 322 A CB -0.637 18.379 19.000 0.027 0.000 0.822 322 A HN 0.641 nan 8.150 nan 0.000 0.447 323 E N -0.485 119.750 120.200 0.060 0.000 2.051 323 E HA -0.067 4.281 4.350 -0.003 0.000 0.192 323 E C 2.159 178.750 176.600 -0.016 0.000 0.991 323 E CA 1.165 57.604 56.400 0.065 0.000 0.799 323 E CB -0.308 29.479 29.700 0.144 0.000 0.748 323 E HN 0.537 nan 8.360 nan 0.000 0.449 324 A N 1.065 123.906 122.820 0.034 0.000 1.883 324 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 324 A C 2.420 180.048 177.584 0.073 0.000 1.186 324 A CA 2.016 54.031 52.037 -0.038 0.000 0.624 324 A CB -0.998 18.070 19.000 0.114 0.000 0.822 324 A HN 0.420 nan 8.150 nan 0.000 0.444 325 A N 0.308 123.204 122.820 0.127 0.000 1.902 325 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 325 A C 2.532 180.174 177.584 0.096 0.000 1.181 325 A CA 2.491 54.652 52.037 0.206 0.000 0.623 325 A CB -1.081 17.893 19.000 -0.043 0.000 0.818 325 A HN 1.099 nan 8.150 nan 0.000 0.443 326 S N 0.224 115.891 115.700 -0.055 0.000 2.383 326 S HA -0.144 4.324 4.470 -0.003 0.000 0.229 326 S C 1.872 176.415 174.600 -0.096 0.000 1.030 326 S CA 1.546 59.682 58.200 -0.107 0.000 1.002 326 S CB -0.826 62.368 63.200 -0.011 0.000 0.829 326 S HN 0.465 nan 8.310 nan 0.000 0.467 327 L N 0.762 121.878 121.223 -0.178 0.000 2.083 327 L HA -0.107 4.231 4.340 -0.003 0.000 0.209 327 L C 3.042 179.708 176.870 -0.340 0.000 1.083 327 L CA 1.594 56.208 54.840 -0.376 0.000 0.752 327 L CB -0.890 40.789 42.059 -0.634 0.000 0.899 327 L HN 0.428 nan 8.230 nan 0.000 0.433 328 H N -0.193 118.800 119.070 -0.127 0.000 2.326 328 H HA -0.065 4.489 4.556 -0.002 0.000 0.301 328 H C 2.335 177.615 175.328 -0.080 0.000 1.081 328 H CA 1.470 57.480 56.048 -0.063 0.000 1.334 328 H CB 0.006 29.750 29.762 -0.030 0.000 1.385 328 H HN 0.368 nan 8.280 nan 0.000 0.504 329 A N 1.296 124.157 122.820 0.070 0.000 1.902 329 A HA -0.184 4.135 4.320 -0.003 0.000 0.217 329 A C 2.299 179.844 177.584 -0.064 0.000 1.181 329 A CA 1.724 53.691 52.037 -0.117 0.000 0.623 329 A CB -0.364 18.220 19.000 -0.694 0.000 0.818 329 A HN 0.447 nan 8.150 nan 0.000 0.443 330 E N -0.919 119.220 120.200 -0.102 0.000 2.107 330 E HA -0.072 4.276 4.350 -0.003 0.000 0.191 330 E C 1.845 178.289 176.600 -0.260 0.000 0.982 330 E CA 0.922 57.282 56.400 -0.068 0.000 0.809 330 E CB -0.174 29.450 29.700 -0.127 0.000 0.756 330 E HN 0.665 nan 8.360 nan 0.000 0.459 331 I N 0.516 120.895 120.570 -0.317 0.000 2.614 331 I HA -0.158 4.011 4.170 -0.003 0.000 0.258 331 I C 1.885 177.897 176.117 -0.175 0.000 1.189 331 I CA 0.537 61.635 61.300 -0.337 0.000 1.462 331 I CB 0.167 37.900 38.000 -0.444 0.000 1.092 331 I HN 0.006 nan 8.210 nan 0.000 0.442 332 A N 0.618 123.391 122.820 -0.079 0.000 2.251 332 A HA 0.247 4.566 4.320 -0.003 0.000 0.209 332 A C 0.947 178.532 177.584 0.001 0.000 1.187 332 A CA -0.093 51.937 52.037 -0.012 0.000 0.823 332 A CB -0.615 18.389 19.000 0.006 0.000 0.846 332 A HN 0.493 nan 8.150 nan 0.000 0.486 333 I N -4.333 116.247 120.570 0.017 0.000 2.460 333 I HA 0.468 4.637 4.170 -0.003 0.000 0.298 333 I C -2.008 174.101 176.117 -0.013 0.000 0.989 333 I CA -2.623 58.687 61.300 0.018 0.000 1.173 333 I CB 1.905 39.959 38.000 0.089 0.000 1.338 333 I HN -0.182 nan 8.210 nan 0.000 0.456 334 P HA -0.125 nan 4.420 nan 0.000 0.219 334 P C 0.162 177.409 177.300 -0.089 0.000 1.150 334 P CA 1.191 64.219 63.100 -0.120 0.000 0.814 334 P CB -0.148 31.404 31.700 -0.247 0.000 0.787 335 N N -0.078 118.535 118.700 -0.145 0.000 2.714 335 N HA 0.039 4.778 4.740 -0.003 0.000 0.298 335 N C -0.702 174.853 175.510 0.075 0.000 1.298 335 N CA -0.824 52.197 53.050 -0.047 0.000 1.007 335 N CB -1.067 37.378 38.487 -0.070 0.000 1.318 335 N HN 0.033 nan 8.380 nan 0.000 0.516 336 F N 0.590 120.540 119.950 0.000 0.000 2.412 336 F HA 0.290 4.816 4.527 -0.003 0.000 0.348 336 F C 1.304 177.156 175.800 0.088 0.000 1.102 336 F CA -0.972 57.061 58.000 0.056 0.000 1.196 336 F CB 1.226 40.266 39.000 0.066 0.000 1.144 336 F HN 0.204 nan 8.300 nan 0.000 0.541 337 C N 6.579 125.434 119.300 -0.742 0.000 2.664 337 C HA 0.552 5.010 4.460 -0.003 0.000 0.285 337 C C 0.362 174.875 174.990 -0.795 0.000 1.386 337 C CA 0.038 58.741 59.018 -0.525 0.000 1.753 337 C CB -0.587 27.030 27.740 -0.204 0.000 2.115 337 C HN 0.814 nan 8.230 nan 0.000 0.577 338 I N -1.060 118.959 120.570 -0.918 0.000 2.842 338 I HA 0.316 4.485 4.170 -0.003 0.000 0.296 338 I C -1.642 174.598 176.117 0.204 0.000 1.538 338 I CA -0.616 60.578 61.300 -0.177 0.000 0.994 338 I CB 1.662 39.847 38.000 0.307 0.000 1.372 338 I HN 0.530 nan 8.210 nan 0.000 0.478 339 H N 4.502 123.816 119.070 0.406 0.000 2.459 339 H HA 0.383 4.937 4.556 -0.003 0.000 0.332 339 H C -0.863 174.433 175.328 -0.054 0.000 1.094 339 H CA -0.378 55.870 56.048 0.333 0.000 1.224 339 H CB 1.435 31.444 29.762 0.412 0.000 1.449 339 H HN 0.531 nan 8.280 nan 0.000 0.484 340 E N 3.903 123.703 120.200 -0.667 0.000 2.180 340 E HA 0.036 4.384 4.350 -0.003 0.000 0.283 340 E C -1.108 175.319 176.600 -0.289 0.000 1.061 340 E CA -0.589 55.283 56.400 -0.879 0.000 0.861 340 E CB 0.277 29.674 29.700 -0.506 0.000 1.056 340 E HN 0.620 nan 8.360 nan 0.000 0.407 341 H N 4.530 123.497 119.070 -0.173 0.000 2.638 341 H HA 0.171 4.726 4.556 -0.002 0.000 0.303 341 H C -0.987 174.467 175.328 0.211 0.000 1.034 341 H CA -0.563 55.606 56.048 0.201 0.000 1.225 341 H CB 0.126 30.125 29.762 0.395 0.000 1.394 341 H HN 0.488 nan 8.280 nan 0.000 0.477 342 H N 3.300 122.257 119.070 -0.188 0.000 2.582 342 H HA -0.002 4.552 4.556 -0.002 0.000 0.345 342 H C 0.912 176.098 175.328 -0.237 0.000 1.104 342 H CA 0.107 56.077 56.048 -0.131 0.000 1.390 342 H CB 1.309 30.965 29.762 -0.175 0.000 1.461 342 H HN 0.852 nan 8.280 nan 0.000 0.551 343 Q N 4.193 123.998 119.800 0.008 0.000 2.234 343 Q HA -0.206 4.132 4.340 -0.003 0.000 0.206 343 Q C 1.764 177.704 176.000 -0.100 0.000 0.980 343 Q CA 2.122 57.836 55.803 -0.148 0.000 0.869 343 Q CB -0.304 28.425 28.738 -0.015 0.000 0.912 343 Q HN 0.728 nan 8.270 nan 0.000 0.436 344 K N 0.854 121.315 120.400 0.102 0.000 2.152 344 K HA -0.182 4.136 4.320 -0.003 0.000 0.206 344 K C 1.914 178.403 176.600 -0.185 0.000 1.048 344 K CA 1.843 58.065 56.287 -0.108 0.000 0.933 344 K CB -0.831 31.464 32.500 -0.343 0.000 0.721 344 K HN 0.429 nan 8.250 nan 0.000 0.447 345 T N -0.254 114.162 114.554 -0.230 0.000 2.881 345 T HA -0.067 4.281 4.350 -0.003 0.000 0.270 345 T C 1.700 176.362 174.700 -0.063 0.000 1.068 345 T CA 0.795 62.810 62.100 -0.141 0.000 1.131 345 T CB -0.235 68.573 68.868 -0.100 0.000 0.871 345 T HN 0.128 nan 8.240 nan 0.000 0.479 346 L N 0.472 121.605 121.223 -0.150 0.000 2.465 346 L HA 0.347 4.685 4.340 -0.003 0.000 0.224 346 L C 0.763 177.586 176.870 -0.078 0.000 1.145 346 L CA 0.616 55.368 54.840 -0.147 0.000 0.834 346 L CB -0.698 41.162 42.059 -0.331 0.000 0.944 346 L HN 0.351 nan 8.230 nan 0.000 0.451 347 L N 0.582 121.788 121.223 -0.027 0.000 2.326 347 L HA 0.239 4.578 4.340 -0.003 0.000 0.278 347 L C -0.995 175.907 176.870 0.053 0.000 1.092 347 L CA -1.604 53.247 54.840 0.018 0.000 0.810 347 L CB 0.171 42.263 42.059 0.055 0.000 1.153 347 L HN -0.139 nan 8.230 nan 0.000 0.439 348 P HA -0.150 nan 4.420 nan 0.000 0.221 348 P C 0.989 178.293 177.300 0.008 0.000 1.145 348 P CA 1.055 64.164 63.100 0.015 0.000 0.795 348 P CB 0.354 32.052 31.700 -0.003 0.000 0.775 349 E N -1.134 119.067 120.200 0.002 0.000 2.097 349 E HA -0.211 4.138 4.350 -0.003 0.000 0.196 349 E C 1.784 178.303 176.600 -0.135 0.000 1.000 349 E CA 1.416 57.769 56.400 -0.078 0.000 0.804 349 E CB -0.455 29.185 29.700 -0.100 0.000 0.740 349 E HN 0.382 nan 8.360 nan 0.000 0.454 350 Y N -0.188 120.098 120.300 -0.023 0.000 2.396 350 Y HA 0.024 4.572 4.550 -0.002 0.000 0.292 350 Y C 2.296 178.189 175.900 -0.010 0.000 1.128 350 Y CA 0.605 58.695 58.100 -0.017 0.000 1.194 350 Y CB 0.315 38.765 38.460 -0.018 0.000 1.124 350 Y HN -0.030 nan 8.280 nan 0.000 0.543 351 E N 1.149 121.436 120.200 0.144 0.000 2.130 351 E HA -0.282 4.066 4.350 -0.003 0.000 0.196 351 E C 1.567 178.187 176.600 0.033 0.000 0.998 351 E CA 1.667 58.115 56.400 0.079 0.000 0.806 351 E CB -0.010 29.720 29.700 0.051 0.000 0.738 351 E HN 0.723 nan 8.360 nan 0.000 0.459 352 E N 0.040 120.245 120.200 0.008 0.000 2.478 352 E HA -0.120 4.228 4.350 -0.003 0.000 0.198 352 E C 1.861 178.440 176.600 -0.035 0.000 1.046 352 E CA 0.297 56.685 56.400 -0.021 0.000 0.870 352 E CB -0.084 29.596 29.700 -0.033 0.000 0.818 352 E HN 0.346 nan 8.360 nan 0.000 0.527 353 L N 0.178 121.386 121.223 -0.024 0.000 2.341 353 L HA 0.141 4.480 4.340 -0.003 0.000 0.214 353 L C 0.672 177.520 176.870 -0.036 0.000 1.115 353 L CA -0.072 54.740 54.840 -0.046 0.000 0.820 353 L CB 0.233 42.270 42.059 -0.037 0.000 0.944 353 L HN 0.232 nan 8.230 nan 0.000 0.452 354 C N -1.887 117.409 119.300 -0.006 0.000 2.707 354 C HA 0.312 4.770 4.460 -0.003 0.000 0.313 354 C C 1.793 176.753 174.990 -0.050 0.000 1.209 354 C CA -0.841 58.177 59.018 0.000 0.000 1.635 354 C CB 2.259 30.038 27.740 0.064 0.000 2.206 354 C HN 0.002 nan 8.230 nan 0.000 0.485 355 V N 0.907 120.760 119.914 -0.101 0.000 2.379 355 V HA -0.081 4.038 4.120 -0.003 0.000 0.245 355 V C 0.783 176.627 176.094 -0.416 0.000 1.044 355 V CA 1.539 63.675 62.300 -0.274 0.000 1.036 355 V CB -0.622 30.985 31.823 -0.360 0.000 0.664 355 V HN 0.733 nan 8.190 nan 0.000 0.453 356 H N 0.580 119.593 119.070 -0.095 0.000 2.459 356 H HA 0.370 4.924 4.556 -0.002 0.000 0.332 356 H C -0.581 174.564 175.328 -0.306 0.000 1.094 356 H CA -0.533 55.339 56.048 -0.292 0.000 1.224 356 H CB 1.081 30.517 29.762 -0.543 0.000 1.449 356 H HN 0.108 nan 8.280 nan 0.000 0.484 357 N N 3.520 122.118 118.700 -0.171 0.000 2.817 357 N HA 0.052 4.790 4.740 -0.003 0.000 0.234 357 N C -1.318 174.167 175.510 -0.043 0.000 1.066 357 N CA -0.401 52.617 53.050 -0.052 0.000 0.926 357 N CB -0.300 38.189 38.487 0.003 0.000 1.176 357 N HN 0.329 nan 8.380 nan 0.000 0.506 358 Y N 1.412 121.822 120.300 0.183 0.000 2.436 358 Y HA 0.260 4.809 4.550 -0.003 0.000 0.336 358 Y C 0.681 176.761 175.900 0.299 0.000 1.049 358 Y CA 0.144 58.371 58.100 0.213 0.000 1.294 358 Y CB 0.606 39.163 38.460 0.163 0.000 1.179 358 Y HN 0.242 nan 8.280 nan 0.000 0.520 359 Q N 4.525 124.509 119.800 0.306 0.000 2.397 359 Q HA 0.438 4.777 4.340 -0.003 0.000 0.275 359 Q C -2.622 173.143 176.000 -0.391 0.000 1.090 359 Q CA -2.379 53.417 55.803 -0.011 0.000 0.809 359 Q CB 2.152 30.911 28.738 0.035 0.000 1.362 359 Q HN 0.376 nan 8.270 nan 0.000 0.431 360 P HA 0.120 nan 4.420 nan 0.000 0.269 360 P C -0.769 176.291 177.300 -0.401 0.000 1.215 360 P CA -0.205 62.383 63.100 -0.853 0.000 0.780 360 P CB 0.559 31.780 31.700 -0.799 0.000 0.898 361 V N 3.625 123.349 119.914 -0.317 0.000 2.444 361 V HA 0.228 4.346 4.120 -0.003 0.000 0.294 361 V C 0.317 176.271 176.094 -0.234 0.000 1.022 361 V CA -0.678 61.494 62.300 -0.212 0.000 0.850 361 V CB 1.042 32.789 31.823 -0.126 0.000 0.992 361 V HN 0.583 nan 8.190 nan 0.000 0.426 362 K N 3.846 124.101 120.400 -0.243 0.000 3.156 362 K HA -0.239 4.080 4.320 -0.003 0.000 0.266 362 K C 1.058 177.468 176.600 -0.318 0.000 0.966 362 K CA 0.712 56.855 56.287 -0.241 0.000 0.719 362 K CB -1.314 31.100 32.500 -0.143 0.000 1.333 362 K HN 1.577 nan 8.250 nan 0.000 0.468 363 G N -0.208 108.257 108.800 -0.558 0.000 2.155 363 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.257 363 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.257 363 G C -0.311 174.430 174.900 -0.266 0.000 0.983 363 G CA 0.473 45.228 45.100 -0.576 0.000 0.676 363 G HN 0.246 nan 8.290 nan 0.000 0.528 364 R N -0.767 119.578 120.500 -0.258 0.000 2.621 364 R HA 0.598 4.936 4.340 -0.003 0.000 0.292 364 R C -1.031 175.153 176.300 -0.193 0.000 0.969 364 R CA -0.947 55.068 56.100 -0.142 0.000 0.887 364 R CB 1.141 31.383 30.300 -0.097 0.000 1.180 364 R HN 0.244 nan 8.270 nan 0.000 0.450 365 Y N 0.951 121.161 120.300 -0.150 0.000 2.387 365 Y HA 0.371 4.920 4.550 -0.003 0.000 0.336 365 Y C 0.433 176.196 175.900 -0.229 0.000 1.067 365 Y CA -0.584 57.383 58.100 -0.222 0.000 1.114 365 Y CB 2.087 40.333 38.460 -0.357 0.000 1.208 365 Y HN 0.174 nan 8.280 nan 0.000 0.458 366 K N 2.581 123.008 120.400 0.047 0.000 2.164 366 K HA 0.378 4.696 4.320 -0.003 0.000 0.258 366 K C -1.129 175.316 176.600 -0.260 0.000 0.951 366 K CA -0.933 55.283 56.287 -0.119 0.000 0.844 366 K CB 2.505 34.953 32.500 -0.085 0.000 1.099 366 K HN 0.379 nan 8.250 nan 0.000 0.435 367 V N 4.106 123.780 119.914 -0.401 0.000 2.740 367 V HA 0.084 4.202 4.120 -0.003 0.000 0.303 367 V C -2.177 173.643 176.094 -0.457 0.000 1.054 367 V CA -1.534 60.421 62.300 -0.575 0.000 1.106 367 V CB 0.657 32.035 31.823 -0.741 0.000 0.957 367 V HN 0.605 nan 8.190 nan 0.000 0.486 368 P HA 0.125 nan 4.420 nan 0.000 0.267 368 P C -0.116 177.174 177.300 -0.017 0.000 1.200 368 P CA 0.186 63.109 63.100 -0.295 0.000 0.772 368 P CB 0.354 31.848 31.700 -0.343 0.000 0.855 369 E N 1.182 121.416 120.200 0.056 0.000 2.538 369 E HA 0.149 4.497 4.350 -0.003 0.000 0.207 369 E C 0.496 177.152 176.600 0.094 0.000 1.002 369 E CA -0.071 56.406 56.400 0.128 0.000 0.952 369 E CB 0.183 29.938 29.700 0.091 0.000 1.031 369 E HN 0.418 nan 8.360 nan 0.000 0.476 370 L N 1.804 123.075 121.223 0.080 0.000 2.475 370 L HA 0.205 4.544 4.340 -0.003 0.000 0.253 370 L C -2.067 174.829 176.870 0.044 0.000 1.198 370 L CA -1.818 53.054 54.840 0.053 0.000 0.814 370 L CB -0.311 41.772 42.059 0.040 0.000 1.134 370 L HN -0.237 nan 8.230 nan 0.000 0.478 371 P HA 0.102 nan 4.420 nan 0.000 0.266 371 P C 0.326 177.612 177.300 -0.022 0.000 1.195 371 P CA 0.817 63.910 63.100 -0.011 0.000 0.768 371 P CB 0.613 32.308 31.700 -0.009 0.000 0.838 372 G N 2.955 111.712 108.800 -0.071 0.000 2.539 372 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.256 372 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.256 372 G C 0.832 175.615 174.900 -0.195 0.000 1.233 372 G CA 0.154 45.193 45.100 -0.101 0.000 0.936 372 G HN 0.602 nan 8.290 nan 0.000 0.571 373 I N -0.894 119.610 120.570 -0.109 0.000 2.928 373 I HA 0.451 4.619 4.170 -0.003 0.000 0.266 373 I C 1.787 178.005 176.117 0.168 0.000 1.234 373 I CA 1.210 62.451 61.300 -0.098 0.000 1.483 373 I CB -0.250 37.812 38.000 0.103 0.000 1.097 373 I HN 2.412 nan 8.210 nan 0.000 0.455 374 G N 1.249 110.138 108.800 0.148 0.000 2.149 374 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.235 374 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.235 374 G C -0.207 174.892 174.900 0.332 0.000 1.018 374 G CA 0.389 45.605 45.100 0.194 0.000 0.728 374 G HN 0.632 nan 8.290 nan 0.000 0.508 375 Q N -0.377 119.616 119.800 0.320 0.000 2.416 375 Q HA 0.716 5.055 4.340 -0.003 0.000 0.281 375 Q C -1.496 174.673 176.000 0.281 0.000 1.067 375 Q CA -0.702 55.331 55.803 0.385 0.000 0.809 375 Q CB 2.188 31.124 28.738 0.329 0.000 1.418 375 Q HN 0.180 nan 8.270 nan 0.000 0.411 376 D N 0.616 121.157 120.400 0.234 0.000 2.596 376 D HA 0.458 5.096 4.640 -0.003 0.000 0.262 376 D C -0.926 175.422 176.300 0.081 0.000 1.210 376 D CA -0.538 53.569 54.000 0.178 0.000 0.873 376 D CB 1.471 42.389 40.800 0.198 0.000 1.408 376 D HN 0.644 nan 8.370 nan 0.000 0.441 377 I N -0.980 119.609 120.570 0.032 0.000 2.577 377 I HA 0.515 4.683 4.170 -0.003 0.000 0.300 377 I C 0.891 176.977 176.117 -0.053 0.000 0.990 377 I CA -0.600 60.658 61.300 -0.069 0.000 1.283 377 I CB 1.302 39.160 38.000 -0.237 0.000 1.411 377 I HN 0.251 nan 8.210 nan 0.000 0.515 378 T N 0.091 114.603 114.554 -0.071 0.000 2.788 378 T HA 0.163 4.512 4.350 -0.003 0.000 0.287 378 T C 0.763 175.455 174.700 -0.013 0.000 1.007 378 T CA -0.219 61.855 62.100 -0.044 0.000 1.005 378 T CB 1.411 70.249 68.868 -0.049 0.000 1.012 378 T HN 0.810 nan 8.240 nan 0.000 0.530 379 E N 0.048 120.254 120.200 0.010 0.000 2.204 379 E HA -0.079 4.270 4.350 -0.003 0.000 0.194 379 E C 2.077 178.721 176.600 0.073 0.000 0.989 379 E CA 1.054 57.481 56.400 0.045 0.000 0.824 379 E CB -0.181 29.515 29.700 -0.005 0.000 0.756 379 E HN 0.728 nan 8.360 nan 0.000 0.477 380 K N -0.194 120.215 120.400 0.014 0.000 2.211 380 K HA -0.184 4.135 4.320 -0.003 0.000 0.204 380 K C 1.881 178.476 176.600 -0.008 0.000 1.047 380 K CA 0.859 57.144 56.287 -0.002 0.000 0.935 380 K CB -0.128 32.353 32.500 -0.032 0.000 0.728 380 K HN 0.155 nan 8.250 nan 0.000 0.452 381 L N 0.426 121.618 121.223 -0.052 0.000 2.079 381 L HA -0.208 4.131 4.340 -0.003 0.000 0.210 381 L C 1.699 178.518 176.870 -0.086 0.000 1.081 381 L CA 1.688 56.418 54.840 -0.183 0.000 0.752 381 L CB -0.452 41.307 42.059 -0.500 0.000 0.896 381 L HN 0.217 nan 8.230 nan 0.000 0.433 382 Y N -1.066 119.223 120.300 -0.018 0.000 2.274 382 Y HA -0.264 4.284 4.550 -0.003 0.000 0.290 382 Y C 2.547 178.401 175.900 -0.078 0.000 1.145 382 Y CA 1.267 59.358 58.100 -0.015 0.000 1.203 382 Y CB -0.410 37.971 38.460 -0.132 0.000 0.984 382 Y HN 0.282 nan 8.280 nan 0.000 0.533 383 Q N -0.258 119.583 119.800 0.070 0.000 2.302 383 Q HA 0.115 4.454 4.340 -0.003 0.000 0.202 383 Q C 1.222 177.200 176.000 -0.036 0.000 0.936 383 Q CA 0.866 56.681 55.803 0.019 0.000 0.886 383 Q CB 0.084 28.833 28.738 0.019 0.000 0.986 383 Q HN 0.726 nan 8.270 nan 0.000 0.487 384 I N -3.290 117.202 120.570 -0.130 0.000 3.736 384 I HA 0.459 4.627 4.170 -0.003 0.000 0.338 384 I C -0.456 175.203 176.117 -0.764 0.000 1.558 384 I CA -0.434 60.691 61.300 -0.291 0.000 1.147 384 I CB 0.750 38.675 38.000 -0.125 0.000 1.275 384 I HN -0.248 nan 8.210 nan 0.000 0.454 385 S N 0.348 115.620 115.700 -0.714 0.000 2.569 385 S HA 0.391 4.860 4.470 -0.003 0.000 0.280 385 S C -0.924 173.531 174.600 -0.241 0.000 1.111 385 S CA -0.674 57.227 58.200 -0.498 0.000 0.887 385 S CB 1.847 65.053 63.200 0.009 0.000 1.095 385 S HN 0.192 nan 8.310 nan 0.000 0.476 386 D N 2.259 122.666 120.400 0.013 0.000 2.358 386 D HA 0.161 4.800 4.640 -0.003 0.000 0.258 386 D C -0.844 175.515 176.300 0.099 0.000 1.223 386 D CA 0.506 54.589 54.000 0.139 0.000 0.886 386 D CB 0.146 41.029 40.800 0.138 0.000 1.120 386 D HN 0.462 nan 8.370 nan 0.000 0.482 387 Y N 2.458 122.719 120.300 -0.065 0.000 2.341 387 Y HA 0.437 4.986 4.550 -0.003 0.000 0.338 387 Y C -1.255 174.546 175.900 -0.166 0.000 0.965 387 Y CA -0.712 57.270 58.100 -0.198 0.000 1.108 387 Y CB 1.059 39.424 38.460 -0.160 0.000 1.180 387 Y HN 0.099 nan 8.280 nan 0.000 0.458 388 V N 5.364 124.819 119.914 -0.764 0.000 2.588 388 V HA 0.511 4.629 4.120 -0.003 0.000 0.304 388 V C -0.701 174.892 176.094 -0.836 0.000 1.042 388 V CA -0.716 61.220 62.300 -0.607 0.000 0.877 388 V CB 1.778 33.419 31.823 -0.304 0.000 0.996 388 V HN 0.781 nan 8.190 nan 0.000 0.425 389 S N 4.775 120.123 115.700 -0.587 0.000 2.500 389 S HA 0.848 5.317 4.470 -0.003 0.000 0.301 389 S C -1.096 173.413 174.600 -0.151 0.000 1.092 389 S CA -0.412 57.565 58.200 -0.372 0.000 1.030 389 S CB 1.033 64.104 63.200 -0.215 0.000 1.031 389 S HN 0.491 nan 8.310 nan 0.000 0.483 390 I N 3.677 124.201 120.570 -0.077 0.000 2.466 390 I HA 0.527 4.696 4.170 -0.003 0.000 0.289 390 I C 0.138 176.265 176.117 0.016 0.000 1.026 390 I CA -0.133 61.156 61.300 -0.019 0.000 1.078 390 I CB 2.070 40.072 38.000 0.004 0.000 1.249 390 I HN 0.721 nan 8.210 nan 0.000 0.429 391 E N 2.621 122.832 120.200 0.019 0.000 2.475 391 E HA 0.849 5.198 4.350 -0.003 0.000 0.221 391 E C -0.737 175.878 176.600 0.025 0.000 0.793 391 E CA -1.132 55.287 56.400 0.031 0.000 0.922 391 E CB 1.371 31.092 29.700 0.036 0.000 1.778 391 E HN 0.576 nan 8.360 nan 0.000 0.392 392 A N 0.000 122.836 122.820 0.026 0.000 2.254 392 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 392 A CA 0.000 52.049 52.037 0.020 0.000 0.836 392 A CB 0.000 19.013 19.000 0.022 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486